490	951	952	0:SP3_SP-NON_SP3	C	H	S	2:4:1:1:	4:	4:4:1:1:	O-2:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(OC[5a])(SCOO)(H)2	H(CHOS)	S(CHHO)(CH3)(O)2	C(OC[5a])(SCOO)(H)2	H(CHOS)	S(CHHO)(CH3)(O)2	107.1485	1.333	2	107.1485	1.777	2	107.1485	1.777	2	107.1485	1.777	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:3:4:1:	4:	3:4:1:1:	C[6a]-3:C[6a]-3:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)2(SC[6a]OO)(H)	H(CC[6a]2S)	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	C(C[6a]C[6a]2)2(SC[6a]OO)(H)	H(CC[6a]2S)	S(C[6a]C[6a]2)(CC[6a]2H)(O)2	105.7220	0.154	2	105.7220	0.024	2	105.7220	0.024	2	105.7220	0.024	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:3:4:1:	4:	4:1:1:1:	C[6]-3:C[6]-3:S-4:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(C[6]C[6]N[6])2(SO3)(H)	H(CC[6]2S)	S(CC[6]2H)(O)3	C(C[6]C[6]N[6])2(SO3)(H)	H(CC[6]2S)	S(CC[6]2H)(O)3	102.2503	2.134	3	102.2503	4.552	3	102.2503	4.552	3	102.2503	4.552	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:3:4:1:	4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	H(CC[5a]C[6a]S)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	H(CC[5a]C[6a]S)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	106.3972	1.107	4	106.3972	1.226	4	106.4015	0.743	6	106.4015	0.743	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:3:4:1:	4:	4:3:1:1:	C[5a]-3:C[6a]-3:S-4:H-1:	C-4:	C-4:C[6a]-3:O-1:O-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	H(CC[5a]C[6a]S)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	H(CC[5a]C[6a]S)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)2	106.4100	0.199	2	106.4100	0.040	2	106.4015	0.743	6	106.4015	0.743	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:3:4:1:	4:	4:3:2:2:	C[5a]-3:C[6a]-3:S-4:H-1:	C-4:	C-4:C[6a]-3:O-2:O-2:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	H(CC[5a]C[6a]S)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	H(CC[5a]C[6a]S)	S(CC[5a]C[6a]H)(C[6a]C[6a]2)(OH)2	105.5580	0.000	1	105.5580	0.000	1	105.5580	0.000	1	105.5580	0.000	1	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5])(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	108.8960	0.011	2	108.8960	0.000	2	109.2905	0.208	4	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]2)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	109.6850	0.025	2	109.6850	0.001	2	109.2905	0.208	4	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[5]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	H(CC[5a]HS)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	H(CC[5a]HS)	S(C[5]C[5]N[5])(CC[5a]HH)(O)2	108.5412	0.016	4	108.5412	0.000	4	108.5412	0.000	4	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	109.1553	0.514	10	109.1553	0.264	10	108.7808	2.195	32	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	108.9796	0.328	12	108.9796	0.107	12	108.7808	2.195	32	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	106.8528	3.840	4	106.8528	14.747	4	108.7808	2.195	32	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	108.1735	0.028	2	108.1735	0.001	2	108.7808	2.195	32	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	109.0335	0.019	2	109.0335	0.000	2	108.7808	2.195	32	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	H(CC[5a]HS)	S(C[6a]C[6a]2)(CC[5a]HH)(O)2	109.9270	0.013	2	109.9270	0.000	2	108.7808	2.195	32	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]N[6])(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]N[6])(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	108.6040	0.004	2	108.6040	0.000	2	108.6040	0.000	2	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	H(CC[6a]FS)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(F)(H)	H(CC[6a]FS)	S(C[6a]C[6a]N[6a])(CC[6a]FH)(O)2	109.2610	0.000	1	109.2610	0.000	1	109.2610	0.000	1	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6,6a]C[6a])(CC[6a]HH)(O)2	109.2660	0.000	1	109.2660	0.000	1	109.0030	0.650	38	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HH)(O)2	108.9871	0.962	22	108.9871	0.926	22	109.0030	0.650	38	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	108.9781	0.576	14	108.9781	0.332	14	109.0030	0.650	38	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]N[6a])(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	C(C[6a]C[6a]N[6a])(SC[6a]OO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]N[6a])(CC[6a]HH)(O)2	109.4370	0.000	1	109.4370	0.000	1	109.0030	0.650	38	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SN[5]OO)(H)2	H(CC[6a]HS)	S(N[5]C[5]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[5]OO)(H)2	H(CC[6a]HS)	S(N[5]C[5]2)(CC[6a]HH)(O)2	108.8780	0.145	4	108.8780	0.021	4	108.8780	0.021	4	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SN[6]OO)(H)2	H(CC[6a]HS)	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	H(CC[6a]HS)	S(N[6]C[6,6a]C[6])(CC[6a]HH)(O)2	108.8450	0.011	2	108.8450	0.000	2	106.4615	4.232	6	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SN[6]OO)(H)2	H(CC[6a]HS)	S(N[6]C[6]2)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SN[6]OO)(H)2	H(CC[6a]HS)	S(N[6]C[6]2)(CC[6a]HH)(O)2	105.2698	1.171	4	105.2698	1.371	4	106.4615	4.232	6	108.7382	1.661	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:2:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HH)(NC)(O)	109.0230	0.000	4	109.0230	0.000	4	109.0230	0.000	4	109.0230	0.000	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	3:4:3:2:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:O-2:	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	C(C[6a]C[6a]2)(SC[6a]NO)(H)2	H(CC[6a]HS)	S(C[6a]C[6a]2)(CC[6a]HH)(NCH)(OH)	109.0385	0.008	4	109.0385	0.000	4	109.0385	0.000	4	109.0385	0.000	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:1:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(C[6a]C[6a]2)(SO3)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(O)3	C(C[6a]C[6a]2)(SO3)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(O)3	109.1909	0.189	27	109.1909	0.036	27	109.1909	0.036	27	108.8812	1.017	33	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:1:1:1:	N[5]-3:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(O)3	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(O)3	108.6743	0.290	4	108.6743	0.084	4	108.6743	0.084	4	108.8812	1.017	33	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:1:1:1:	N[6]-3:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(N[6]C[6]2)(SO3)(H)2	H(CN[6]HS)	S(CN[6]HH)(O)3	C(N[6]C[6]2)(SO3)(H)2	H(CN[6]HS)	S(CN[6]HH)(O)3	105.1150	0.477	2	105.1150	0.227	2	105.1150	0.227	2	108.8812	1.017	33	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:2:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(NH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(NH)(O)2	108.7460	0.000	1	108.7460	0.000	1	108.7460	0.000	1	108.1991	8.880	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:2:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NC)(O)2	100.3090	0.325	2	100.3090	0.106	2	100.3090	0.106	2	108.1991	8.880	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:2:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[6a]C[6a]2)(SO3)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(OC[6a])(O)2	C(C[6a]C[6a]2)(SO3)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(OC[6a])(O)2	109.1177	0.155	6	109.1177	0.024	6	109.1177	0.024	6	108.1991	8.880	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:2:1:1:	N[5]-3:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(OIr)(O)2	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(OIr)(O)2	109.5235	0.012	2	109.5235	0.000	2	109.4142	0.025	8	108.1991	8.880	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:2:1:1:	N[5]-3:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(OPd)(O)2	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(OPd)(O)2	109.5905	0.025	2	109.5905	0.001	2	109.4142	0.025	8	108.1991	8.880	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:2:1:1:	N[5]-3:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(ORu)(O)2	C(N[5]C[5]2)(SO3)(H)2	H(CN[5]HS)	S(CN[5]HH)(ORu)(O)2	109.2715	0.046	4	109.2715	0.002	4	109.4142	0.025	8	108.1991	8.880	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C-3:S-4:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(CC[6a]N)(SCOO)(H)2	H(CCHS)	S(CCHH)(CCC)(O)2	C(CC[6a]N)(SCOO)(H)2	H(CCHS)	S(CCHH)(CCC)(O)2	108.3945	0.005	2	108.3945	0.000	2	108.3945	0.000	2	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(SCOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(CCH)(O)2	C(C[5a]N[5a]O[5a])(SCOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(CCH)(O)2	108.6920	0.055	2	108.6920	0.003	2	108.6920	0.003	2	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(NHH)(O)2	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(NHH)(O)2	109.4280	0.042	2	109.4280	0.002	2	109.0200	0.223	4	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5a]N[5a]O[5a])(SNOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(NC[6a]H)(O)2	C(C[5a]N[5a]O[5a])(SNOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)(NC[6a]H)(O)2	108.6120	0.044	2	108.6120	0.002	2	109.0200	0.223	4	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(CCH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(CCH)(O)2	108.7745	0.040	2	108.7745	0.002	2	108.7745	0.002	2	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NCC)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NCC)(O)2	108.8192	0.347	5	108.8192	0.121	5	109.2193	0.222	13	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NCH)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NCH)(O)2	109.3857	0.286	7	109.3857	0.082	7	109.2193	0.222	13	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:3:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NC[6a]2)(O)2	C(C[6a]C[6a]2)(SNOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(NC[6a]2)(O)2	110.0550	0.000	1	110.0550	0.000	1	109.2193	0.222	13	109.0284	0.226	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C-3:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[6a]C)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	C(CC[6a]C)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	109.0715	0.006	2	109.0715	0.000	2	109.0847	0.001	4	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C-3:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[6a]O)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	C(CC[6a]O)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	109.0980	0.040	2	109.0980	0.002	2	109.0847	0.001	4	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[5a]-3:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[5a]C[5a]2)(SCOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)2(O)2	C(C[5a]C[5a]2)(SCOO)(H)2	H(CC[5a]HS)	S(CC[5a]HH)2(O)2	108.3025	0.401	4	108.3025	0.161	4	108.3025	0.161	4	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(CCHH)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(CCHH)(O)2	108.5833	0.080	3	108.5833	0.006	3	108.5816	3.459	25	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(CHHO)(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)(CHHO)(O)2	108.5440	0.035	2	108.5440	0.001	2	108.5816	3.459	25	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)2(O)2	C(C[6a]C[6a]2)(SCOO)(H)2	H(CC[6a]HS)	S(CC[6a]HH)2(O)2	108.5851	2.090	20	108.5851	4.369	20	108.5816	3.459	25	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[5]-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[5]OO)(H)2	H(CC[6a]HS)	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[5]OO)(H)2	H(CC[6a]HS)	S(C[5]C[6a]C[5]S[5])(CC[6a]HH)(O)2	109.9090	0.035	2	109.9090	0.001	2	109.9090	0.001	2	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6]OO)(H)2	H(CC[6a]HS)	S(C[6]C[6]2C)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(H)2	H(CC[6a]HS)	S(C[6]C[6]2C)(CC[6a]HH)(O)2	109.6910	0.011	2	109.6910	0.000	2	108.8498	0.426	6	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:1:1:	4:	4:4:1:1:	C[6a]-3:S-4:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6]OO)(H)2	H(CC[6a]HS)	S(C[6]C[6]2H)(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(SC[6]OO)(H)2	H(CC[6a]HS)	S(C[6]C[6]2H)(CC[6a]HH)(O)2	108.4292	0.046	4	108.4292	0.002	4	108.8498	0.426	6	108.7075	2.257	41	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:2:1:	4:	3:4:1:1:	C[6a]-3:S-4:S-2:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	H(CC[6a]SS)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(SS)(H)	H(CC[6a]SS)	S(C[6a]C[6a]2)(CC[6a]HS)(O)2	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:3:1:	4:	3:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	108.1110	0.136	4	108.1110	0.019	4	107.0040	6.141	5	107.0790	4.947	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:3:1:	4:	3:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CC[6a]O)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	102.5760	0.000	1	102.5760	0.000	1	107.0040	6.141	5	107.0790	4.947	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:3:1:	4:	3:4:1:1:	C[6a]-3:S-4:N-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	H(CC[6a]NS)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	H(CC[6a]NS)	S(C[6a]C[6a]2)(CC[6a]HN)(O)2	107.4540	0.000	1	107.4540	0.000	1	107.4540	0.000	1	107.0790	4.947	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:3:1:	4:	4:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	H(CC[6a]CS)	S(CC[6a]CH)(CCCH)(O)2	C(C[6a]C[6a]2)(SCOO)(CCC)(H)	H(CC[6a]CS)	S(CC[6a]CH)(CCCH)(O)2	106.0410	0.000	1	106.0410	0.000	1	107.6770	0.996	5	107.6770	0.996	5	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:3:1:	4:	4:4:1:1:	C[6a]-3:S-4:C-3:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	H(CC[6a]CS)	S(CC[6a]CH)2(O)2	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	H(CC[6a]CS)	S(CC[6a]CH)2(O)2	108.0860	0.461	4	108.0860	0.212	4	107.6770	0.996	5	107.6770	0.996	5	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[5]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5]N[5])(SC[6a]OO)(CCHH)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	99.1917	0.000	1	99.1917	0.000	1	99.1917	0.000	1	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[5a]-3:C-4:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	H(CC[5a]CS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	H(CC[5a]CS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	108.5050	0.000	1	108.5050	0.000	1	108.5050	0.000	1	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[5a]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	H(CC[5a]CS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	H(CC[5a]CS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	107.8937	0.037	3	107.8937	0.001	3	107.3506	0.568	5	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[5a]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	H(CC[5a]CS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	H(CC[5a]CS)	S(C[6a]C[6a]2)(CC[5a]CH)(O)2	106.5360	0.238	2	106.5360	0.056	2	107.3506	0.568	5	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[6a]-3:C-4:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	107.8560	0.000	1	107.8560	0.000	1	107.8560	0.000	1	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[6a]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[5a,6a]C[6a])(SC[6a]OO)(CH3)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	108.0870	0.000	1	108.0870	0.000	1	107.8984	0.065	10	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[6a]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCCH)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	107.7510	0.000	1	107.7510	0.000	1	107.8984	0.065	10	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[6a]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CCHH)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	107.7430	0.000	1	107.7430	0.000	1	107.8984	0.065	10	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	C[6a]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(CH3)(H)	H(CC[6a]CS)	S(C[6a]C[6a]2)(CC[6a]CH)(O)2	107.9147	0.289	7	107.9147	0.084	7	107.8984	0.065	10	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	3:4:1:1:	N[5]-3:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(N[5]C[5]2)(SC[6a]OO)(CH3)(H)	H(CN[5]CS)	S(C[6a]C[6a]2)(CN[5]CH)(O)2	C(N[5]C[5]2)(SC[6a]OO)(CH3)(H)	H(CN[5]CS)	S(C[6a]C[6a]2)(CN[5]CH)(O)2	103.1520	0.000	1	103.1520	0.000	1	103.1520	0.000	1	107.0759	5.012	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	4:2:1:1:	C[6a]-3:C-4:S-4:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	H(CC[6a]CS)	S(CC[6a]CH)(OC)(O)2	C(C[6a]C[6a]2)(CC[6a]HO)(SO3)(H)	H(CC[6a]CS)	S(CC[6a]CH)(OC)(O)2	107.9825	0.124	2	107.9825	0.015	2	107.9825	0.015	2	107.9825	0.015	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	4:3:1:1:	C[6a]-3:C-4:S-4:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	H(CC[6a]CS)	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CCHH)(SNOO)(H)	H(CC[6a]CS)	S(CC[6a]CH)(NCC)(O)2	107.2660	0.000	1	107.2660	0.000	1	101.3618	26.184	3	101.3618	26.184	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	4:3:1:1:	C[6a]-3:C-4:S-4:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	H(CC[6a]CS)	S(CC[6a]CH)(NCC)(O)2	C(C[6a]C[6a]2)(CC[6]CC)(SNOO)(H)	H(CC[6a]CS)	S(CC[6a]CH)(NCC)(O)2	98.4096	0.278	2	98.4096	0.077	2	101.3618	26.184	3	101.3618	26.184	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	4:4:1:1:	C[6a]-3:C[6]-4:S-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	H(CC[6a]C[6]S)	S(CC[6a]C[6]H)(CH3)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	H(CC[6a]C[6]S)	S(CC[6a]C[6]H)(CH3)(O)2	105.6500	0.000	1	105.6500	0.000	1	105.6500	0.000	1	107.2595	0.646	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	4:4:1:1:	C[6a]-3:S-4:C-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	H(CC[6a]CS)	S(CC[6a]CH)(CH3)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	H(CC[6a]CS)	S(CC[6a]CH)(CH3)(O)2	107.5970	0.000	1	107.5970	0.000	1	107.5814	0.030	5	107.2595	0.646	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	3:4:4:1:	4:	4:4:1:1:	C[6a]-3:S-4:C-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	H(CC[6a]CS)	S(CC[6a]CH)(CHHS)(O)2	C(C[6a]C[6a]2)(SCOO)(CH3)(H)	H(CC[6a]CS)	S(CC[6a]CH)(CHHS)(O)2	107.5775	0.199	4	107.5775	0.040	4	107.5814	0.030	5	107.2595	0.646	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-2:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6])(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6])(CH3)(O)2	106.8840	2.107	3	106.8840	4.438	3	108.5074	3.076	8	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-2:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a])(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a])(CH3)(O)2	109.4783	0.043	3	109.4783	0.002	3	108.5074	3.076	8	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-2:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NP[5])(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NP[5])(CH3)(O)2	109.4860	0.011	2	109.4860	0.000	2	108.5074	3.076	8	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OB[3x6])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OB[3x6])(CH3)(O)2	109.4617	0.046	11	109.4617	0.002	11	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[4,6])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[4,6])(CH3)(O)2	100.1825	24.507	3	100.1825	600.607	3	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[5,5,6])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[5,5,6])(CH3)(O)2	109.4625	0.028	4	109.4625	0.001	4	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[5,6])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[5,6])(CH3)(O)2	107.6380	2.325	6	107.6380	5.406	6	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[5])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[5])(CH3)(O)2	108.9826	1.136	43	108.9826	1.290	43	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[6,6])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[6,6])(CH3)(O)2	108.2689	1.668	7	108.2689	2.782	7	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[6])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[6])(CH3)(O)2	109.1717	1.645	75	109.1717	2.706	75	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(OC[6a])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(OC[6a])(CH3)(O)2	109.3401	0.607	53	109.3401	0.368	53	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(ON[5])(CH3)(O)2	C(SO3)(H)3	H(CHHS)	S(ON[5])(CH3)(O)2	109.4687	0.010	3	109.4687	0.000	3	108.9939	8.720	205	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	S-2:C-4:O-1:O-1:	C(SOOS)(H)3	H(CHHS)	S(SC[6])(CH3)(O)2	C(SOOS)(H)3	H(CHHS)	S(SC[6])(CH3)(O)2	109.4625	0.015	2	109.4625	0.000	2	109.4625	0.000	2	108.9801	8.424	215	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:4:1:	S-4:H-1:H-1:H-1:	C-4:	N-2:C-4:C-4:O-1:	C(SCNO)(H)3	H(CHHS)	S(NC[6a])(CH3)2(O)	C(SCNO)(H)3	H(CHHS)	S(NC[6a])(CH3)2(O)	109.4893	0.021	3	109.4893	0.000	3	109.4893	0.000	3	109.4893	0.000	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	2:4:4:4:	S-4:H-1:H-1:H-1:	C-4:	O-2:C-4:C-4:C-4:	C(SCCO)(H)3	H(CHHS)	S(OC[6])(CC3)(CH3)2	C(SCCO)(H)3	H(CHHS)	S(OC[6])(CC3)(CH3)2	110.1341	1.333	15	110.1341	1.776	15	110.1341	1.776	15	110.1341	1.776	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:2:4:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:O-1:	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(NC[6a])(CH3)(O)	109.5107	0.014	3	109.5107	0.000	3	109.4811	0.001	14	109.4811	0.001	14	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:2:4:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:O-1:	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(NN[5])(CH3)(O)	109.4730	0.032	10	109.4730	0.001	10	109.4811	0.001	14	109.4811	0.001	14	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:2:4:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:O-1:	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(NS[5])(CH3)(O)	109.4740	0.000	1	109.4740	0.000	1	109.4811	0.001	14	109.4811	0.001	14	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:Br-1:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(Br)2(H)	H(CBr2S)	S(C[6a]C[6a]2)(CBr2H)(O)2	C(SC[6a]OO)(Br)2(H)	H(CBr2S)	S(C[6a]C[6a]2)(CBr2H)(O)2	108.4960	0.000	1	108.4960	0.000	1	108.4960	0.000	1	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:Cl-1:Cl-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(Cl)2(H)	H(CCl2S)	S(C[6a]C[6a]2)(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	H(CCl2S)	S(C[6a]C[6a]2)(CCl2H)(O)2	108.7275	0.329	2	108.7275	0.108	2	108.9023	0.081	4	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:Cl-1:Cl-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(Cl)2(H)	H(CCl2S)	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	C(SC[6a]OO)(Cl)2(H)	H(CCl2S)	S(C[6a]C[6a]N[6a])(CCl2H)(O)2	109.0770	0.112	2	109.0770	0.012	2	108.9023	0.081	4	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[5]C)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[5]C)(CH3)(O)2	109.4795	0.032	6	109.4795	0.001	6	109.4782	0.001	22	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[5]H)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[5]H)(CH3)(O)2	109.4836	0.030	8	109.4836	0.001	8	109.4782	0.001	22	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[6a]C)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[6a]C)(CH3)(O)2	109.4719	0.014	8	109.4719	0.000	8	109.4782	0.001	22	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5,6]-3:C-4:O-1:O-1:	C(SC[5,6]OO)(H)3	H(CHHS)	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	C(SC[5,6]OO)(H)3	H(CHHS)	S(C[5,6]C[5,5,6]C[5,6])(CH3)(O)2	109.4583	0.032	3	109.4583	0.001	3	109.4583	0.001	3	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:O-1:O-1:	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[5]2)(CH3)(O)2	109.4637	0.023	3	109.4637	0.001	3	109.4637	0.001	3	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a,6]C[5a])(CH3)(O)2	109.4610	0.038	5	109.4610	0.001	5	109.4673	0.001	23	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a,6a]C[5a])(CH3)(O)2	109.4650	0.012	5	109.4650	0.000	5	109.4673	0.001	23	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a]2)(CH3)(O)2	109.4623	0.011	3	109.4623	0.000	3	109.4673	0.001	23	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a]N[5a])(CH3)(O)2	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]C[5a]N[5a])(CH3)(O)2	109.4582	0.018	4	109.4582	0.000	4	109.4673	0.001	23	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]N[5a]2)(CH3)(O)2	C(SC[5a]OO)(H)3	H(CHHS)	S(C[5a]N[5a]2)(CH3)(O)2	109.4828	0.023	6	109.4828	0.001	6	109.4673	0.001	23	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:O-1:O-1:	C(SC[6]OO)(H)3	H(CHHS)	S(C[6]C[6]2)(CH3)(O)2	C(SC[6]OO)(H)3	H(CHHS)	S(C[6]C[6]2)(CH3)(O)2	109.4680	0.032	3	109.4680	0.001	3	109.4680	0.001	3	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]C[5a,6a]C[6a])(CH3)(O)2	109.4907	0.024	4	109.4907	0.001	4	109.3086	1.170	343	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]C[6a,6a]C[6a])(CH3)(O)2	109.4790	0.018	10	109.4790	0.000	10	109.3086	1.170	343	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(O)2	109.2895	1.136	310	109.2895	1.291	310	109.3086	1.170	343	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]N[6a]2)(CH3)(O)2	C(SC[6a]OO)(H)3	H(CHHS)	S(C[6a]N[6a]2)(CH3)(O)2	109.4916	0.032	19	109.4916	0.001	19	109.3086	1.170	343	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[3x6]S)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[3x6]S)(CH3)(O)2	109.4700	0.044	5	109.4700	0.002	5	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5]C)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5]C)(CH3)(O)2	109.4537	0.031	8	109.4537	0.001	8	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5]H)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5]H)(CH3)(O)2	109.4587	0.024	18	109.4587	0.001	18	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5]Pd)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5]Pd)(CH3)(O)2	109.4750	0.000	1	109.4750	0.000	1	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5a]C)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5a]C)(CH3)(O)2	109.4696	0.023	22	109.4696	0.001	22	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5a]C[6])(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5a]C[6])(CH3)(O)2	109.4740	0.024	4	109.4740	0.001	4	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5a]C[6a])(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5a]C[6a])(CH3)(O)2	109.0094	2.193	15	109.0094	4.809	15	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[5a]S)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[5a]S)(CH3)(O)2	109.4522	0.035	9	109.4522	0.001	9	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6]2)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6]2)(CH3)(O)2	109.4905	0.033	2	109.4905	0.001	2	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6]H)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6]H)(CH3)(O)2	109.4766	0.036	7	109.4766	0.001	7	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a]2)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a]2)(CH3)(O)2	109.4838	0.037	10	109.4838	0.001	10	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a]C)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a]C)(CH3)(O)2	109.3357	0.822	81	109.3357	0.676	81	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a]C[4])(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a]C[4])(CH3)(O)2	109.4680	0.034	3	109.4680	0.001	3	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a]H)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a]H)(CH3)(O)2	109.2847	0.938	66	109.2847	0.880	66	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a]Ru)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a]Ru)(CH3)(O)2	109.4707	0.013	3	109.4707	0.000	3	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NC[6a]S)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NC[6a]S)(CH3)(O)2	109.4700	0.039	6	109.4700	0.001	6	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NClS)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NClS)(CH3)(O)2	109.4720	0.020	4	109.4720	0.000	4	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NIrC)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NIrC)(CH3)(O)2	109.4943	0.215	15	109.4943	0.046	15	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NSiH)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NSiH)(CH3)(O)2	109.4626	0.022	5	109.4626	0.000	5	109.3646	0.647	284	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[3]-3:C-4:O-1:O-1:	C(SN[3]OO)(H)3	H(CHHS)	S(N[3]C[3]2)(CH3)(O)2	C(SN[3]OO)(H)3	H(CHHS)	S(N[3]C[3]2)(CH3)(O)2	111.2190	1.819	3	111.2190	3.308	3	111.2190	3.308	3	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[4]-3:C-4:O-1:O-1:	C(SN[4]OO)(H)3	H(CHHS)	S(N[4]C[4]2)(CH3)(O)2	C(SN[4]OO)(H)3	H(CHHS)	S(N[4]C[4]2)(CH3)(O)2	109.4620	0.124	2	109.4620	0.015	2	109.4620	0.015	2	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[3,5,5]C[5,6a])(CH3)(O)2	109.4720	0.050	3	109.4720	0.002	3	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,5]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,5]C[5])(CH3)(O)2	108.9906	0.842	8	108.9906	0.709	8	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6]C[5])(CH3)(O)2	109.2864	0.813	15	109.2864	0.661	15	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6a]C[5,5])(CH3)(O)2	109.4742	0.045	16	109.4742	0.002	16	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6a]C[5,6])(CH3)(O)2	109.4227	0.065	3	109.4227	0.004	3	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6a]C[5])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5,6a]C[5])(CH3)(O)2	109.4700	0.030	15	109.4700	0.001	15	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5]2)(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5]2)(CH3)(O)2	109.4615	0.071	74	109.4615	0.005	74	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5]N[5])(CH3)(O)2	C(SN[5]OO)(H)3	H(CHHS)	S(N[5]C[5]N[5])(CH3)(O)2	109.4573	0.027	3	109.4573	0.001	3	109.4165	0.122	137	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]2)(CH3)(O)2	109.4821	0.066	14	109.4821	0.004	14	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]C[5a,6])(CH3)(O)2	109.4460	0.080	23	109.4460	0.006	23	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]C[5a])(CH3)(O)2	109.4783	0.253	20	109.4783	0.064	20	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a,6a]N[5a])(CH3)(O)2	109.4520	0.023	3	109.4520	0.001	3	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a]2)(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a]2)(CH3)(O)2	109.4752	0.025	5	109.4752	0.001	5	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a]N[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a]N[5a])(CH3)(O)2	109.4790	0.027	3	109.4790	0.001	3	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a]O[5a])(CH3)(O)2	C(SN[5a]OO)(H)3	H(CHHS)	S(N[5a]C[5a]O[5a])(CH3)(O)2	107.6517	2.465	3	107.6517	6.074	3	109.3901	0.329	71	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(SN[6]OO)(H)3	H(CHHS)	S(N[6]C[6,6a]C[6])(CH3)(O)2	C(SN[6]OO)(H)3	H(CHHS)	S(N[6]C[6,6a]C[6])(CH3)(O)2	109.4529	0.025	9	109.4529	0.001	9	109.4082	0.062	36	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(SN[6]OO)(H)3	H(CHHS)	S(N[6]C[6]2)(CH3)(O)2	C(SN[6]OO)(H)3	H(CHHS)	S(N[6]C[6]2)(CH3)(O)2	109.3933	0.287	27	109.3933	0.082	27	109.4082	0.062	36	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:1:1:	S-4:H-1:I-1:I-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(H)(I)2	H(CIIS)	S(C[6a]C[6a]2)(CHII)(O)2	C(SC[6a]OO)(H)(I)2	H(CIIS)	S(C[6a]C[6a]2)(CHII)(O)2	107.5593	0.271	3	107.5593	0.073	3	107.5593	0.073	3	109.3589	0.700	938	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:2:1:	S-4:F-1:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(SC[6a]NO)(F)2(H)	H(CFFS)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	C(SC[6a]NO)(F)2(H)	H(CFFS)	S(C[6a]C[6a]2)(CFFH)(NS)(O)	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1	109.5079	3.084	16	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:2:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(NC)(O)	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(NC)(O)	109.3882	1.908	13	109.3882	3.640	13	109.4047	3.122	15	109.5079	3.084	16	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:2:1:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(NS)(O)	C(SC[6a]NO)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(NS)(O)	109.5115	0.005	2	109.5115	0.000	2	109.4047	3.122	15	109.5079	3.084	16	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:2:2:	S-4:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:N-2:	C(SC[6a]NN)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	C(SC[6a]NN)(H)3	H(CHHS)	S(C[6a]C[6a]2)(CH3)(NC)(NS)	108.0693	1.511	3	108.0693	2.283	3	108.0693	2.283	3	108.0693	2.283	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:4:1:	S-4:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:O-1:	C(SCCO)(H)3	H(CHHS)	S(CC[6a]C)(CH3)2(O)	C(SCCO)(H)3	H(CHHS)	S(CC[6a]C)(CH3)2(O)	109.4730	0.022	17	109.4730	0.000	17	109.4730	0.000	17	109.4730	0.000	17	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:4:3:	S-4:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:C-3:	C(SC3)(H)3	H(CHHS)	S(CC[5]I)(CH3)2(CHH)	C(SC3)(H)3	H(CHHS)	S(CC[5]I)(CH3)2(CHH)	112.2569	7.184	6	112.2569	51.603	6	112.2569	51.603	6	111.2384	25.731	12	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:4:3:	S-4:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:C-3:	C(SC[5]CC)(H)3	H(CHHS)	S(C[5]C[5]2)(CH3)2(CCH)	C(SC[5]CC)(H)3	H(CHHS)	S(C[5]C[5]2)(CH3)2(CCH)	110.2200	1.586	6	110.2200	2.517	6	110.2200	2.517	6	111.2384	25.731	12	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:4:4:	S-4:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:C-4:	C(SC3)(H)3	H(CHHS)	S(CC[5]I)(CH3)3	C(SC3)(H)3	H(CHHS)	S(CC[5]I)(CH3)3	111.8600	8.948	9	111.8600	80.059	9	111.8600	80.059	9	110.4020	30.556	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:4:4:	S-4:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:C-4:	C(SC[5]CC)(H)3	H(CHHS)	S(C[5]C[5]2)(CH3)3	C(SC[5]CC)(H)3	H(CHHS)	S(C[5]C[5]2)(CH3)3	109.4874	0.031	5	109.4874	0.001	5	109.4874	0.001	5	110.4020	30.556	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	3:4:4:4:	S-4:H-1:H-1:H-1:	C-4:	N[6,6]-3:C-4:C-4:C-4:	C(SN[6,6]CC)(H)3	H(CHHS)	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	C(SN[6,6]CC)(H)3	H(CHHS)	S(N[6,6]Nb[3x6]C[6,6])(CH3)3	109.4520	0.201	9	109.4520	0.040	9	109.4520	0.040	9	110.4020	30.556	23	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:1:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(O)3	C(SO3)(H)3	H(CHHS)	S(CH3)(O)3	109.5240	0.661	222	109.5240	0.437	222	109.5240	0.437	222	109.5240	0.437	222	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NC)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NC)(O)2	109.2066	0.619	19	109.2066	0.384	19	109.0460	0.995	70	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NN)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NN)(O)2	107.5260	1.446	3	107.5260	2.091	3	109.0460	0.995	70	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NS)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NS)(O)2	109.0774	1.033	48	109.0774	1.067	48	109.0460	0.995	70	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(OC)(O)2	C(SO3)(H)3	H(CHHS)	S(CH3)(OC)(O)2	109.2688	1.084	113	109.2688	1.175	113	109.1644	1.510	134	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(OH)(O)2	C(SO3)(H)3	H(CHHS)	S(CH3)(OH)(O)2	109.4595	0.060	2	109.4595	0.004	2	109.1644	1.510	134	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(ON)(O)2	C(SO3)(H)3	H(CHHS)	S(CH3)(ON)(O)2	109.4564	0.030	5	109.4564	0.001	5	109.1644	1.510	134	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(OO)(O)2	C(SO3)(H)3	H(CHHS)	S(CH3)(OO)(O)2	106.4297	2.083	6	106.4297	4.340	6	109.1644	1.510	134	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(OPd)(O)2	C(SO3)(H)3	H(CHHS)	S(CH3)(OPd)(O)2	109.4905	0.035	2	109.4905	0.001	2	109.1644	1.510	134	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(H)3	H(CHHS)	S(CH3)(OSn)(O)2	C(SO3)(H)3	H(CHHS)	S(CH3)(OSn)(O)2	109.4827	0.022	6	109.4827	0.000	6	109.1644	1.510	134	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:S-2:O-1:O-1:	C(SOOS)(H)3	H(CHHS)	S(CH3)(SS)(O)2	C(SOOS)(H)3	H(CHHS)	S(CH3)(SS)(O)2	109.4740	0.025	3	109.4740	0.001	3	109.4740	0.001	3	109.1288	1.313	207	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:2:2:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-2:O-2:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NC)(OC)(O)	C(SNOO)(H)3	H(CHHS)	S(CH3)(NC)(OC)(O)	109.4827	0.024	3	109.4827	0.001	3	109.4827	0.001	3	109.4827	0.001	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CH3)(CCC)(O)2	C(SCOO)(H)3	H(CHHS)	S(CH3)(CCC)(O)2	108.7079	1.464	15	108.7079	2.143	15	108.8363	1.852	18	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CH3)(CCH)(O)2	C(SCOO)(H)3	H(CHHS)	S(CH3)(CCH)(O)2	109.4783	0.020	3	109.4783	0.000	3	108.8363	1.852	18	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NBH)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NBH)(O)2	109.4795	0.032	2	109.4795	0.001	2	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCC)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCC)(O)2	109.4661	0.034	46	109.4661	0.001	46	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCH)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCH)(O)2	109.4926	0.176	64	109.4926	0.031	64	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCN)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCN)(O)2	108.1483	2.231	3	108.1483	4.979	3	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCS)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NCS)(O)2	109.4852	0.034	19	109.4852	0.001	19	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NHH)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NHH)(O)2	108.6140	1.130	3	108.6140	1.276	3	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NHP)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NHP)(O)2	109.4633	0.022	3	109.4633	0.000	3	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(CH3)(NHS)(O)2	C(SNOO)(H)3	H(CHHS)	S(CH3)(NHS)(O)2	109.4674	0.036	5	109.4674	0.001	5	109.4356	0.152	145	109.3694	0.365	163	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:2:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:O-1:	C(SCOO)(H)3	H(CHHS)	S(CH3)(CCH)(OLi)(O)	C(SCOO)(H)3	H(CHHS)	S(CH3)(CCH)(OLi)(O)	108.5440	0.943	3	108.5440	0.889	3	108.5440	0.889	3	108.5440	0.889	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:3:2:2:	S-4:H-1:H-1:H-1:	C-4:	C-4:N-3:N-2:N-2:	C(SN3)(H)3	H(CHHS)	S(CH3)(NCH)(NC)2	C(SN3)(H)3	H(CHHS)	S(CH3)(NCH)(NC)2	109.4740	0.007	2	109.4740	0.000	2	109.4740	0.000	2	109.4740	0.000	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:Cl-1:H-1:H-1:	C-4:	C[5,6]-4:C-4:O-1:O-1:	C(SC[5,6]OO)(Cl)(H)2	H(CClHS)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C(SC[5,6]OO)(Cl)(H)2	H(CClHS)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	108.5684	2.993	8	108.5684	8.961	8	108.5684	8.961	8	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:F-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(F)(H)2	H(CFHS)	S(CCHH)(CFHH)(O)2	C(SCOO)(F)(H)2	H(CFHS)	S(CCHH)(CFHH)(O)2	109.4790	0.025	2	109.4790	0.001	2	109.4790	0.001	2	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CCCH)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CCCH)(CH3)(O)2	109.4675	0.008	2	109.4675	0.000	2	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CCHH)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CCHH)(CH3)(O)2	109.4662	0.050	20	109.4662	0.002	20	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[5]HH)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[5]HH)(CH3)(O)2	109.4773	0.022	6	109.4773	0.000	6	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[6]HS)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[6]HS)(CH3)(O)2	109.4668	0.023	4	109.4668	0.001	4	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[6a]CF)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[6a]CF)(CH3)(O)2	109.4470	0.023	2	109.4470	0.001	2	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[6a]CH)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[6a]CH)(CH3)(O)2	109.4577	0.040	3	109.4577	0.002	3	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CC[6a]C[6]H)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CC[6a]C[6]H)(CH3)(O)2	109.4727	0.018	3	109.4727	0.000	3	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CH3)2(O)2	C(SCOO)(H)3	H(CHHS)	S(CH3)2(O)2	109.4708	0.032	12	109.4708	0.001	12	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CHHO)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CHHO)(CH3)(O)2	109.4913	0.011	3	109.4913	0.000	3	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CHHP)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CHHP)(CH3)(O)2	109.4465	0.005	2	109.4465	0.000	2	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(H)3	H(CHHS)	S(CHHS)(CH3)(O)2	C(SCOO)(H)3	H(CHHS)	S(CHHS)(CH3)(O)2	108.5337	1.265	12	108.5337	1.600	12	109.3058	0.387	69	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[3]-4:C-4:O-1:O-1:	C(SC[3]OO)(H)3	H(CHHS)	S(C[3]C[3]2H)(CH3)(O)2	C(SC[3]OO)(H)3	H(CHHS)	S(C[3]C[3]2H)(CH3)(O)2	109.4840	0.033	2	109.4840	0.001	2	109.4840	0.001	2	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[4]-4:C-4:O-1:O-1:	C(SC[4]OO)(H)3	H(CHHS)	S(C[4]C[4]N[4]S)(CH3)(O)2	C(SC[4]OO)(H)3	H(CHHS)	S(C[4]C[4]N[4]S)(CH3)(O)2	109.4742	0.049	8	109.4742	0.002	8	109.4742	0.002	8	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5,5]-4:C-4:O-1:O-1:	C(SC[5,5]OO)(H)3	H(CHHS)	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C(SC[5,5]OO)(H)3	H(CHHS)	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	109.4695	0.036	2	109.4695	0.001	2	109.4695	0.001	2	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:O-1:O-1:	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	109.4610	0.018	2	109.4610	0.000	2	109.4624	0.001	10	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:O-1:O-1:	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[5]2H)(CH3)(O)2	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[5]2H)(CH3)(O)2	109.4662	0.028	5	109.4662	0.001	5	109.4624	0.001	10	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:O-1:O-1:	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[6a]C[5]2)(CH3)(O)2	C(SC[5]OO)(H)3	H(CHHS)	S(C[5]C[6a]C[5]2)(CH3)(O)2	109.4570	0.023	3	109.4570	0.001	3	109.4624	0.001	10	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6,6]-4:C-4:O-1:O-1:	C(SC[6,6]OO)(H)3	H(CHHS)	S(C[6,6]C[6,6]2H)(CH3)(O)2	C(SC[6,6]OO)(H)3	H(CHHS)	S(C[6,6]C[6,6]2H)(CH3)(O)2	109.4623	0.016	3	109.4623	0.000	3	109.4623	0.000	3	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(SC[6]OO)(H)3	H(CHHS)	S(C[6]C[6]2C)(CH3)(O)2	C(SC[6]OO)(H)3	H(CHHS)	S(C[6]C[6]2C)(CH3)(O)2	109.4557	0.045	3	109.4557	0.002	3	109.4740	0.002	5	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(SC[6]OO)(H)3	H(CHHS)	S(C[6]C[6]2H)(CH3)(O)2	C(SC[6]OO)(H)3	H(CHHS)	S(C[6]C[6]2H)(CH3)(O)2	109.5015	0.022	2	109.5015	0.000	2	109.4740	0.002	5	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-4:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NIr2H)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NIr2H)(CH3)(O)2	109.5031	0.102	8	109.5031	0.010	8	109.4934	0.008	11	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:1:1:	S-4:H-1:H-1:H-1:	C-4:	N-4:C-4:O-1:O-1:	C(SNOO)(H)3	H(CHHS)	S(NReCC)(CH3)(O)2	C(SNOO)(H)3	H(CHHS)	S(NReCC)(CH3)(O)2	109.4673	0.020	3	109.4673	0.000	3	109.4934	0.008	11	109.3176	0.796	120	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:2:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:O-1:	C(SCNO)(H)3	H(CHHS)	S(CH3)2(NC)(O)	C(SCNO)(H)3	H(CHHS)	S(CH3)2(NC)(O)	109.4625	0.043	11	109.4625	0.002	11	109.4691	0.001	15	109.4691	0.001	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:2:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:O-1:	C(SCNO)(H)3	H(CHHS)	S(CH3)2(NP)(O)	C(SCNO)(H)3	H(CHHS)	S(CH3)2(NP)(O)	109.4870	0.016	4	109.4870	0.000	4	109.4691	0.001	15	109.4691	0.001	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:3:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:O-1:	C(SCCO)(H)3	H(CHHS)	S(CH3)2(CCC)(O)	C(SCCO)(H)3	H(CHHS)	S(CH3)2(CCC)(O)	109.4753	0.036	7	109.4753	0.001	7	109.4753	0.001	7	109.4753	0.001	7	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:1:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:O-1:	C(SCCO)(H)3	H(CHHS)	S(CH3)3(O)	C(SCCO)(H)3	H(CHHS)	S(CH3)3(O)	107.5502	1.986	44	107.5502	3.942	44	107.5502	3.942	44	107.5502	3.942	44	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:2:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:N-2:	C(SCCN)(H)3	H(CHHS)	S(CH3)3(NS)	C(SCCN)(H)3	H(CHHS)	S(CH3)3(NS)	111.6176	3.092	18	111.6176	9.561	18	111.6176	9.561	18	110.8017	6.933	29	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:2:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:O-2:	C(SCCO)(H)3	H(CHHS)	S(CC3)(CH3)2(OC)	C(SCCO)(H)3	H(CHHS)	S(CC3)(CH3)2(OC)	109.4752	0.034	5	109.4752	0.001	5	109.4665	0.002	11	110.8017	6.933	29	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:2:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:O-2:	C(SCCO)(H)3	H(CHHS)	S(CH3)3(OC)	C(SCCO)(H)3	H(CHHS)	S(CH3)3(OC)	109.4593	0.045	6	109.4593	0.002	6	109.4665	0.002	11	110.8017	6.933	29	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:3:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:C-3:	C(SC3)(H)3	H(CHHS)	S(CC3)(CH3)2(CCC)	C(SC3)(H)3	H(CHHS)	S(CC3)(CH3)2(CCC)	111.1990	1.691	6	111.1990	2.859	6	111.1990	2.859	6	111.1990	2.859	6	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:4:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:C-4:	C(SC3)(H)3	H(CHHS)	S(CCCH)(CH3)3	C(SC3)(H)3	H(CHHS)	S(CCCH)(CH3)3	109.4689	0.032	9	109.4689	0.001	9	109.4616	0.001	15	109.4616	0.001	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:1:1:1:	4:	4:4:4:4:	S-4:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:C-4:	C(SC3)(H)3	H(CHHS)	S(CCHH)(CH3)3	C(SC3)(H)3	H(CHHS)	S(CCHH)(CH3)3	109.4507	0.030	6	109.4507	0.001	6	109.4616	0.001	15	109.4616	0.001	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:2:1:1:	4:	3:4:1:1:	S-4:C-2:F-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CC)(F)(H)	H(CCFS)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	C(SC[5a]OO)(CC)(F)(H)	H(CCFS)	S(C[5a]N[5a]S[5a])(CCFH)(O)2	108.4420	0.000	1	108.4420	0.000	1	108.4420	0.000	1	109.3317	0.337	21	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:2:1:1:	4:	3:4:1:1:	S-4:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.0880	0.013	2	109.0880	0.000	2	109.0880	0.000	2	109.3317	0.337	21	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:2:1:1:	4:	3:4:1:1:	S-4:N-2:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(NC)(H)2	H(CHNS)	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC)(H)2	H(CHNS)	S(C[6a]C[6a]2)(CHHN)(O)2	109.3766	0.610	16	109.3766	0.372	16	109.4082	0.337	18	109.3317	0.337	21	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:2:1:1:	4:	3:4:1:1:	S-4:N-2:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(NC[4])(H)2	H(CHNS)	S(C[6a]C[6a]2)(CHHN)(O)2	C(SC[6a]OO)(NC[4])(H)2	H(CHNS)	S(C[6a]C[6a]2)(CHHN)(O)2	109.6610	0.020	2	109.6610	0.000	2	109.4082	0.337	18	109.3317	0.337	21	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:2:1:1:	4:	4:4:1:1:	S-4:O-2:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(OH)(H)2	H(CHOS)	S(CC[6a]HH)(CHHO)(O)2	C(SCOO)(OH)(H)2	H(CHOS)	S(CC[6a]HH)(CHHO)(O)2	108.7510	0.007	2	108.7510	0.000	2	108.7510	0.000	2	108.7510	0.000	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CCH)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCH)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	109.3618	0.038	8	109.3618	0.001	8	109.2224	0.087	10	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CC[6a]O)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6a]O)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	108.6650	0.016	2	108.6650	0.000	2	109.2224	0.087	10	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CB[5]C)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CB[5]C)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.7295	0.008	2	108.7295	0.000	2	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCC)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCC)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.8789	0.454	9	108.8789	0.206	9	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCF)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCF)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.6480	0.000	1	109.6480	0.000	1	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.5507	0.066	3	109.5507	0.004	3	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCN)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCN)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.8805	0.135	4	108.8805	0.018	4	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.0212	0.512	6	109.0212	0.262	6	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCP)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCP)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.9480	0.008	2	108.9480	0.000	2	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5,6]O)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5,6]O)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	107.6432	3.024	6	107.6432	9.145	6	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5a]O)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5a]O)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.5531	0.392	12	109.5531	0.154	12	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]C)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]C)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	110.5716	3.925	17	110.5716	15.404	17	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]N)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]N)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.2353	0.178	4	109.2353	0.032	4	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6a]O)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.2705	1.814	22	108.2705	3.292	22	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCoC)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCoC)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.1740	0.035	2	108.1740	0.001	2	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CHN)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHN)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.3120	0.021	2	109.3120	0.000	2	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CNO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CNO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	103.3480	4.533	2	103.3480	20.544	2	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(COO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(COO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.1499	2.349	8	109.1499	5.519	8	108.9920	5.557	102	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	3:4:1:1:	S-4:S-3:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(SOO)(H)2	H(CHSS)	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)(SOO)(H)2	H(CHSS)	S(C[6a]C[6a]2)(CHHS)(O)2	108.3901	0.111	7	108.3901	0.012	7	108.3901	0.012	7	108.9760	4.789	119	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	4:1:1:1:	S-4:C-3:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(SO3)(CNO)(H)2	H(CCHS)	S(CCHH)(O)3	C(SO3)(CNO)(H)2	H(CCHS)	S(CCHH)(O)3	108.1550	0.177	2	108.1550	0.031	2	108.1550	0.031	2	109.0537	1.055	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	4:1:1:1:	S-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(SO3)(NCC)(H)2	H(CHNS)	S(CHHN)(O)3	C(SO3)(NCC)(H)2	H(CHNS)	S(CHHN)(O)3	109.0768	0.100	4	109.0768	0.010	4	109.1594	1.072	17	109.0537	1.055	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	4:1:1:1:	S-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(SO3)(NCH)(H)2	H(CHNS)	S(CHHN)(O)3	C(SO3)(NCH)(H)2	H(CHNS)	S(CHHN)(O)3	109.1848	1.193	13	109.1848	1.424	13	109.1594	1.072	17	109.0537	1.055	19	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	4:2:1:1:	S-4:C-3:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SO3)(CCH)(H)2	H(CCHS)	S(CCHH)(OC)(O)2	C(SO3)(CCH)(H)2	H(CCHS)	S(CCHH)(OC)(O)2	109.1917	0.083	3	109.1917	0.007	3	109.1917	0.007	3	109.1917	0.007	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	4:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(CCH)(H)2	H(CCHS)	S(CCHH)2(O)2	C(SCOO)(CCH)(H)2	H(CCHS)	S(CCHH)2(O)2	108.5895	0.011	2	108.5895	0.000	2	108.5895	0.000	2	109.0938	0.108	9	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:1:1:	4:	4:4:1:1:	S-4:C-3:H-1:H-1:	C-4:	C[5]-4:C-4:O-1:O-1:	C(SC[5]OO)(COO)(H)2	H(CCHS)	S(C[5]C[5]O[5]H)(CCHH)(O)2	C(SC[5]OO)(COO)(H)2	H(CCHS)	S(C[5]C[5]O[5]H)(CCHH)(O)2	109.2379	0.186	7	109.2379	0.035	7	109.2379	0.035	7	109.0938	0.108	9	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:2:1:	4:	3:4:1:1:	S-4:C-3:S-2:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(SC)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)(CC[6a]O)(SC)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	106.4340	0.000	1	106.4340	0.000	1	106.4340	0.000	1	106.4340	0.000	1	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:3:1:	4:	3:4:1:1:	S-4:C-3:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	109.4873	0.550	3	109.4873	0.303	3	108.9600	1.314	4	108.9600	1.314	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:3:1:	4:	3:4:1:1:	S-4:C-3:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CNO)(COO)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CNO)(COO)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.3780	0.000	1	107.3780	0.000	1	108.9600	1.314	4	108.9600	1.314	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:4:1:	4:	3:4:1:1:	S-4:C-3:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.7397	0.621	3	107.7397	0.386	3	108.2310	1.223	4	108.2310	1.223	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:3:4:1:	4:	3:4:1:1:	S-4:C-3:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CC[6a]O)(CHHS)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	109.7050	0.000	1	109.7050	0.000	1	108.2310	1.223	4	108.2310	1.223	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	2:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N-2:C-4:O-1:O-1:	C(CN[5]HH)(SNOO)(H)2	H(CCHS)	S(NC[6a])(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	H(CCHS)	S(NC[6a])(CCHH)(O)2	105.6222	2.743	6	105.6222	7.525	6	106.4881	7.947	8	107.4484	7.077	12	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	2:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N-2:C-4:O-1:O-1:	C(CSiHH)(SNOO)(H)2	H(CCHS)	S(NC[6])(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	H(CCHS)	S(NC[6])(CCHH)(O)2	109.0860	0.057	2	109.0860	0.003	2	106.4881	7.947	8	107.4484	7.077	12	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	2:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	O-2:C-4:O-1:O-1:	C(CC[6a]HH)(SO3)(H)2	H(CCHS)	S(OC[6a])(CCHH)(O)2	C(CC[6a]HH)(SO3)(H)2	H(CCHS)	S(OC[6a])(CCHH)(O)2	109.3690	0.174	4	109.3690	0.030	4	109.3690	0.030	4	107.4484	7.077	12	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:F-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(F)(H)	H(CCFS)	S(C[6a]C[6a]2)(CCFH)(O)2	C(CC[6a]CH)(SC[6a]OO)(F)(H)	H(CCFS)	S(C[6a]C[6a]2)(CCFH)(O)2	108.6360	0.000	1	108.6360	0.000	1	108.6360	0.000	1	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-3:C-4:O-1:O-1:	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CC[6a]C)(CCHH)(O)2	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CC[6a]C)(CCHH)(O)2	108.4690	0.347	6	108.4690	0.120	6	108.4690	0.120	6	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[5a]OO)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[5a]OO)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	108.0995	0.802	4	108.0995	0.643	4	108.1762	0.400	6	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	108.3295	0.011	2	108.3295	0.000	2	108.1762	0.400	6	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6,6]HH)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6,6]HH)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.6960	0.074	4	108.6960	0.006	4	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]2H)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2H)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.3840	0.004	2	108.3840	0.000	2	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]2O)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]2O)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.4740	0.035	2	108.4740	0.001	2	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CC)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CC)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	101.8235	1.983	2	101.8235	3.934	2	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CH)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.2762	0.301	6	108.2762	0.091	6	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CO)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]CO)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.0635	0.298	4	108.0635	0.089	4	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]C[3]H)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.0265	0.005	2	108.0265	0.000	2	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HH)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HH)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.1807	0.108	6	109.1807	0.012	6	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HO)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HO)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.2570	0.000	1	108.2570	0.000	1	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HS)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(CC[6a]HS)(SC[6a]OO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.6910	0.000	1	108.6910	0.000	1	108.0714	3.205	30	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(CCHH)(SNOO)(H)2	H(CCHS)	S(NC[5a]C)(CCHH)(O)2	C(CCHH)(SNOO)(H)2	H(CCHS)	S(NC[5a]C)(CCHH)(O)2	108.6450	0.014	2	108.6450	0.000	2	106.3711	7.841	14	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(CN[5]HH)(SNOO)(H)2	H(CCHS)	S(NC[6a]H)(CCHH)(O)2	C(CN[5]HH)(SNOO)(H)2	H(CCHS)	S(NC[6a]H)(CCHH)(O)2	104.4045	2.038	8	104.4045	4.154	8	106.3711	7.841	14	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(CSiHH)(SNOO)(H)2	H(CCHS)	S(NC[5]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	H(CCHS)	S(NC[5]H)(CCHH)(O)2	109.4380	0.042	2	109.4380	0.002	2	106.3711	7.841	14	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(CSiHH)(SNOO)(H)2	H(CCHS)	S(NC[6]H)(CCHH)(O)2	C(CSiHH)(SNOO)(H)2	H(CCHS)	S(NC[6]H)(CCHH)(O)2	108.8970	0.016	2	108.8970	0.000	2	106.3711	7.841	14	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(CC[6a]HH)(SN[6]OO)(H)2	H(CCHS)	S(N[6]C[6]2)(CCHH)(O)2	C(CC[6a]HH)(SN[6]OO)(H)2	H(CCHS)	S(N[6]C[6]2)(CCHH)(O)2	109.1725	0.009	2	109.1725	0.000	2	105.2848	20.746	4	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(CN[6]HH)(SN[6]OO)(H)2	H(CCHS)	S(N[6]C[6]2)(CCHH)(O)2	C(CN[6]HH)(SN[6]OO)(H)2	H(CCHS)	S(N[6]C[6]2)(CCHH)(O)2	101.3970	1.334	2	101.3970	1.778	2	105.2848	20.746	4	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[3]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	H(CC[3]HS)	S(C[6a]C[6a]2)(CC[3]HH)(O)2	C(C[3]C[3]S[3]H)(SC[6a]OO)(H)2	H(CC[3]HS)	S(C[6a]C[6a]2)(CC[3]HH)(O)2	109.1881	0.271	10	109.1881	0.074	10	109.1881	0.074	10	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	N[5]-3:C-4:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	H(CC[5,5,6]HS)	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5]OO)(H)2	H(CC[5,5,6]HS)	S(N[5]C[5,6a]C[5])(CC[5,5,6]HH)(O)2	107.6345	0.025	4	107.6345	0.001	4	107.6345	0.001	4	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	N[5a]-3:C-4:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	H(CC[5,5,6]HS)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[5a]OO)(H)2	H(CC[5,5,6]HS)	S(N[5a]C[5a,6a]C[5a,6])(CC[5,5,6]HH)(O)2	108.0960	0.020	2	108.0960	0.000	2	108.0960	0.000	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5,5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	H(CC[5,5]HS)	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	C(C[5,5]C[5,5,6]2C)(SC[6a]OO)(H)2	H(CC[5,5]HS)	S(C[6a]C[6a]2)(CC[5,5]HH)(O)2	106.8240	0.000	1	106.8240	0.000	1	106.8240	0.000	1	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5,6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	H(CC[5,6]HS)	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	C(C[5,6]C[5,6]2H)(SC[6a]OO)(H)2	H(CC[5,6]HS)	S(C[6a]C[6a]2)(CC[5,6]HH)(O)2	108.7378	0.100	4	108.7378	0.010	4	108.7378	0.010	4	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:F-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	H(CC[5]FS)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	C(C[5]C[5]N[5]H)(SC[5a]OO)(F)(H)	H(CC[5]FS)	S(C[5a]N[5a]S[5a])(CC[5]FH)(O)2	109.2170	0.000	1	109.2170	0.000	1	109.2170	0.000	1	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	H(CC[5]HS)	S(C[5a]N[5a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[5a]OO)(H)2	H(CC[5]HS)	S(C[5a]N[5a]2)(CC[5]HH)(O)2	108.2355	0.019	2	108.2355	0.000	2	108.2355	0.000	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	108.3385	0.221	4	108.3385	0.049	4	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,5]N[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	108.5680	0.071	7	108.5680	0.005	7	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,6a]2S)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]2S)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	108.2750	0.020	2	108.2750	0.000	2	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	107.8005	0.036	2	107.8005	0.001	2	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,6a]N[5,5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5,5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	105.6527	1.887	4	105.6527	3.560	4	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,6a]N[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5,6a]N[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	107.5105	0.013	4	107.5105	0.000	4	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]2C)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2C)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	107.7943	0.554	4	107.7943	0.307	4	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]2Fe)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2Fe)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	109.1430	0.152	4	109.1430	0.023	4	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]2H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]2H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	108.9735	0.419	6	108.9735	0.175	6	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	109.1430	0.361	4	109.1430	0.130	4	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	108.6110	0.020	2	108.6110	0.000	2	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	C(C[5]C[6a]C[5]2)(SC[6a]OO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(O)2	107.8745	0.042	2	107.8745	0.002	2	108.2059	1.233	45	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6,6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	H(CC[6,6]HS)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	H(CC[6,6]HS)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	108.1035	0.021	2	108.1035	0.000	2	108.1035	0.000	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	H(CC[6]BrS)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	H(CC[6]BrS)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	107.4440	0.000	1	107.4440	0.000	1	107.4440	0.000	1	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:Cl-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	H(CC[6]ClS)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	H(CC[6]ClS)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	106.7535	0.022	2	106.7535	0.000	2	106.7535	0.000	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	103.5815	0.275	2	103.5815	0.076	2	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	106.8035	0.011	2	106.8035	0.000	2	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	107.2825	0.054	2	107.2825	0.003	2	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	108.7253	0.228	4	108.7253	0.052	4	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	106.0020	3.172	2	106.0020	10.062	2	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2C)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2C)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	107.2152	0.201	4	107.2152	0.040	4	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2O)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	106.9405	0.052	4	106.9405	0.003	4	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	H(CC[6]HS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	107.2045	0.009	2	107.2045	0.000	2	106.9669	2.295	22	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	P-4:S-4:Cl-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	H(CClPS)	S(C[6a]C[6a]2)(CClHP)(O)2	C(PC[6a]2S)(SC[6a]OO)(Cl)(H)	H(CClPS)	S(C[6a]C[6a]2)(CClHP)(O)2	107.2490	0.653	2	107.2490	0.427	2	107.2490	0.427	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	P-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(PC[6a]2N)(SC[6a]OO)(H)2	H(CHPS)	S(C[6a]C[6a]2)(CHHP)(O)2	C(PC[6a]2N)(SC[6a]OO)(H)2	H(CHPS)	S(C[6a]C[6a]2)(CHHP)(O)2	105.0865	3.874	2	105.0865	15.010	2	105.0865	15.010	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:Br-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(Br)(H)	H(CBrCS)	S(C[6a]C[6a]2)(CBrCH)(O)2	C(SC[6a]OO)(CCHH)(Br)(H)	H(CBrCS)	S(C[6a]C[6a]2)(CBrCH)(O)2	107.7757	0.221	3	107.7757	0.049	3	107.7757	0.049	3	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C-3:C-4:O-1:O-1:	C(SCOO)(CH3)(H)2	H(CCHS)	S(CC[6a]C)(CCHH)(O)2	C(SCOO)(CH3)(H)2	H(CCHS)	S(CC[6a]C)(CCHH)(O)2	108.8285	0.016	2	108.8285	0.000	2	108.8285	0.000	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CCHH)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	108.9202	0.044	4	108.9202	0.002	4	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CCHH)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CCHH)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	109.6340	0.004	2	109.6340	0.000	2	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CC[5]HH)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CC[5]HH)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	106.0168	1.364	4	106.0168	1.860	4	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CC[6]HH)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CC[6]HH)(H)2	H(CCHS)	S(C[5a]N[5a]S[5a])(CCHH)(O)2	108.7505	0.005	2	108.7505	0.000	2	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CH3)(H)2	H(CCHS)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	H(CCHS)	S(C[5a]C[5a,6a]C[5a])(CCHH)(O)2	108.4930	0.000	1	108.4930	0.000	1	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CH3)(H)2	H(CCHS)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	H(CCHS)	S(C[5a]C[5a]S[5a])(CCHH)(O)2	108.1470	0.000	1	108.1470	0.000	1	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CH3)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CH3)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	108.7665	7.653	2	108.7665	58.569	2	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CSiHH)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	C(SC[5a]OO)(CSiHH)(H)2	H(CCHS)	S(C[5a]N[5a]2)(CCHH)(O)2	109.9200	0.000	1	109.9200	0.000	1	108.2712	5.851	17	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:O-1:O-1:	C(SC[6]OO)(CH3)(H)2	H(CCHS)	S(C[6]C[6]N[6])(CCHH)(O)2	C(SC[6]OO)(CH3)(H)2	H(CCHS)	S(C[6]C[6]N[6])(CCHH)(O)2	109.2455	0.042	2	109.2455	0.002	2	109.2455	0.002	2	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC3)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC3)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	102.3765	2.857	2	102.3765	8.165	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCCH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.3470	1.165	12	108.3470	1.358	12	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCCO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCCO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	107.5074	1.025	10	107.5074	1.051	10	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.9451	0.427	16	108.9451	0.182	16	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.0235	0.025	2	109.0235	0.001	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHO)(H)2	H(CCHS)	S(C[6a]C[6a]N[6a])(CCHH)(O)2	C(SC[6a]OO)(CCHO)(H)2	H(CCHS)	S(C[6a]C[6a]N[6a])(CCHH)(O)2	108.4737	0.162	4	108.4737	0.026	4	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5]CH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]CH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.9303	0.412	6	108.9303	0.170	6	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[5]HH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[5]HH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.2810	0.020	2	109.2810	0.000	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CC[6]HH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CC[6]HH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.8285	0.636	8	108.8285	0.405	8	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CFHH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CFHH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.6205	0.019	2	108.6205	0.000	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CH3)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CH3)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.4800	0.004	2	109.4800	0.000	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CHHN)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHN)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.3190	0.014	2	108.3190	0.000	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CHHS)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CHHS)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	107.7056	2.177	10	107.7056	4.737	10	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CN[5]CH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]CH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	108.4445	0.021	2	108.4445	0.000	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CN[5]HH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	C(SC[6a]OO)(CN[5]HH)(H)2	H(CCHS)	S(C[6a]C[6a]2)(CCHH)(O)2	109.1195	0.028	2	109.1195	0.001	2	108.3274	2.227	82	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	N[3]-3:C-4:O-1:O-1:	C(SN[3]OO)(CSiHH)(H)2	H(CCHS)	S(N[3]C[3]2)(CCHH)(O)2	C(SN[3]OO)(CSiHH)(H)2	H(CCHS)	S(N[3]C[3]2)(CCHH)(O)2	106.7334	3.144	5	106.7334	9.883	5	106.7334	9.883	5	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(H)2	H(CHSS)	S(C[6a]C[6a]2)(CHHS)(O)2	C(SC[6a]OO)2(H)2	H(CHSS)	S(C[6a]C[6a]2)(CHHS)(O)2	108.2809	0.666	8	108.2809	0.443	8	108.2809	0.443	8	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	N-3:C-4:O-1:O-1:	C(SCOO)(SNOO)(H)2	H(CHSS)	S(NC[5,5]H)(CHHS)(O)2	C(SCOO)(SNOO)(H)2	H(CHSS)	S(NC[5,5]H)(CHHS)(O)2	108.2780	0.000	1	108.2780	0.000	1	108.2780	0.000	1	107.9806	3.049	281	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:2:1:	C-4:S-4:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(CC[6a]HH)(SC[6a]NO)(F)(H)	H(CCFS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(CC[6a]HH)(SC[6a]NO)(F)(H)	H(CCFS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	110.6610	0.000	1	110.6610	0.000	1	110.6610	0.000	1	109.4821	1.024	7	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:2:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	108.8550	0.041	2	108.8550	0.002	2	108.6805	0.041	4	109.4821	1.024	7	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:2:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	C(C[5]N[5,5]C[5]H)(SC[6a]NO)(H)2	H(CC[5]HS)	S(C[6a]C[6a]2)(CC[5]HH)(NC)(O)	108.5060	0.027	2	108.5060	0.001	2	108.6805	0.041	4	109.4821	1.024	7	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	3:4:2:1:	S-4:C-4:F-1:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(SC[6a]NO)(CH3)(F)(H)	H(CCFS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	C(SC[6a]NO)(CH3)(F)(H)	H(CCFS)	S(C[6a]C[6a]2)(CCFH)(NS)(O)	110.4960	0.061	2	110.4960	0.004	2	110.4960	0.004	2	109.4821	1.024	7	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(CC[5]HH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	C(CC[5]HH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	108.4940	0.023	2	108.4940	0.001	2	109.0885	0.115	15	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(CC[6a]CH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	C(CC[6a]CH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	108.8905	0.083	2	108.8905	0.007	2	109.0885	0.115	15	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(CC[6a]C[5]H)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	C(CC[6a]C[5]H)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	108.7875	0.035	2	108.7875	0.001	2	109.0885	0.115	15	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(CN[5]HH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	C(CN[5]HH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	109.1210	0.000	1	109.1210	0.000	1	109.0885	0.115	15	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(CN[6]HH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	C(CN[6]HH)(SFOO)(H)2	H(CCHS)	S(CCHH)(F)(O)2	109.3579	0.088	8	109.3579	0.008	8	109.0885	0.115	15	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CCCN)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CCCN)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	107.4796	0.128	5	107.4796	0.016	5	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CCHH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CCHH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	108.2341	1.432	94	108.2341	2.050	94	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CCHN)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CCHN)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	108.0276	0.052	10	108.0276	0.003	10	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CCHO)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CCHO)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	108.9170	0.031	2	108.9170	0.001	2	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CC[6]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CC[6]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	109.1145	0.025	2	109.1145	0.001	2	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CH3)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CH3)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	109.0477	0.126	4	109.0477	0.016	4	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	108.1492	2.913	23	108.1492	8.486	23	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CHHS)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CHHS)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	108.3193	2.397	32	108.3193	5.746	32	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CN[5]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CN[5]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	107.7627	2.257	4	107.7627	5.095	4	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CN[6]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CN[6]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	107.3809	1.180	10	107.3809	1.393	10	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CN[6a]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	C(CN[6a]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(O)3	109.2703	4.422	12	109.2703	19.553	12	108.2509	4.205	198	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(O)3	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(O)3	107.3896	0.437	81	107.3896	0.191	81	107.3896	0.191	81	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C[5,5]-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	H(CC[5,5]HS)	S(CC[5,5]HH)(O)3	C(C[5,5]C[5,5,6]2C)(SO3)(H)2	H(CC[5,5]HS)	S(CC[5,5]HH)(O)3	108.1870	0.047	4	108.1870	0.002	4	108.1870	0.002	4	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(C[5]C[5,6a]N[5]H)(SFOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]N[5]H)(SFOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(F)(O)2	108.5235	0.009	2	108.5235	0.000	2	108.7460	0.066	4	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C-4:F-1:O-1:O-1:	C(C[5]C[5,6a]O[5]H)(SFOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(F)(O)2	C(C[5]C[5,6a]O[5]H)(SFOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(F)(O)2	108.9685	0.035	2	108.9685	0.001	2	108.7460	0.066	4	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:1:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(C[6]C[6]O[6]H)(SO3)(H)2	H(CC[6]HS)	S(CC[6]HH)(O)3	C(C[6]C[6]O[6]H)(SO3)(H)2	H(CC[6]HS)	S(CC[6]HH)(O)3	108.4090	0.020	2	108.4090	0.000	2	108.4090	0.000	2	108.0695	2.994	304	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(CCHH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NC)(O)2	C(CCHH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NC)(O)2	108.9990	0.014	2	108.9990	0.000	2	109.1030	0.033	3	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:N-2:O-1:O-1:	C(CCHH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NN)(O)2	C(CCHH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NN)(O)2	109.3110	0.000	1	109.3110	0.000	1	109.1030	0.033	3	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CCHH)(SO3)(H)2	H(CCHS)	S(CCHH)(OPd)(O)2	C(CCHH)(SO3)(H)2	H(CCHS)	S(CCHH)(OPd)(O)2	109.3385	0.006	2	109.3385	0.000	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CC[6a]HP)(SO3)(H)2	H(CCHS)	S(CCHH)(OPd)(O)2	C(CC[6a]HP)(SO3)(H)2	H(CCHS)	S(CCHH)(OPd)(O)2	109.1575	0.042	2	109.1575	0.002	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CH3)(SO3)(H)2	H(CCHS)	S(CCHH)(OSn)(O)2	C(CH3)(SO3)(H)2	H(CCHS)	S(CCHH)(OSn)(O)2	109.0815	0.170	4	109.0815	0.029	4	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(OCu)(O)2	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(OCu)(O)2	108.8370	0.040	2	108.8370	0.002	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(OH)(O)2	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(OH)(O)2	106.7435	1.901	2	106.7435	3.615	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(ONi)(O)2	C(CHHN)(SO3)(H)2	H(CCHS)	S(CCHH)(ONi)(O)2	108.8170	0.035	2	108.8170	0.001	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CHHP)(SO3)(H)2	H(CCHS)	S(CCHH)(OPd)(O)2	C(CHHP)(SO3)(H)2	H(CCHS)	S(CCHH)(OPd)(O)2	108.6250	0.016	2	108.6250	0.000	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(CN[6]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(OH)(O)2	C(CN[6]HH)(SO3)(H)2	H(CCHS)	S(CCHH)(OH)(O)2	109.3950	0.099	2	109.3950	0.010	2	108.7863	0.829	18	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:S-2:O-1:O-1:	C(CHHN)(SOOS)(H)2	H(CCHS)	S(CCHH)(SC)(O)2	C(CHHN)(SOOS)(H)2	H(CCHS)	S(CCHH)(SC)(O)2	109.4480	0.031	2	109.4480	0.001	2	109.4480	0.001	2	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OB)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OB)(O)2	107.9625	0.015	2	107.9625	0.000	2	107.8465	0.317	66	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC)(O)2	107.8242	0.594	5	107.8242	0.353	5	107.8465	0.317	66	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC[6,6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC[6,6])(O)2	107.9003	0.262	12	107.9003	0.069	12	107.8465	0.317	66	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC[6])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC[6])(O)2	107.8148	0.571	13	107.8148	0.326	13	107.8465	0.317	66	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC[6a])(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SO3)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(OC[6a])(O)2	107.8360	0.661	34	107.8360	0.437	34	107.8465	0.317	66	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:2:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:O-2:O-1:O-1:	C(SCOO)(SO3)(H)2	H(CHSS)	S(CHHS)(OC)(O)2	C(SCOO)(SO3)(H)2	H(CHSS)	S(CHHS)(OC)(O)2	108.8000	0.028	2	108.8000	0.001	2	108.8000	0.001	2	108.1299	0.611	91	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(CCHO)(SCOO)(H)2	H(CCHS)	S(CCHH)(CCH)(O)2	C(CCHO)(SCOO)(H)2	H(CCHS)	S(CCHH)(CCH)(O)2	108.6220	0.014	2	108.6220	0.000	2	108.6220	0.000	2	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(CC[6a]HH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NCH)(O)2	C(CC[6a]HH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NCH)(O)2	108.9120	0.016	2	108.9120	0.000	2	109.0700	0.174	5	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(CN[5]HH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NCC)(O)2	C(CN[5]HH)(SNOO)(H)2	H(CCHS)	S(CCHH)(NCC)(O)2	109.1753	0.553	3	109.1753	0.306	3	109.0700	0.174	5	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(NCC)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(NCC)(O)2	107.8155	1.451	6	107.8155	2.106	6	107.9910	0.687	21	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(NC[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(NC[6]2)(O)2	108.2743	0.212	3	108.2743	0.045	3	107.9910	0.687	21	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SNOO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(NC[6a]H)(O)2	108.0078	0.494	12	108.0078	0.244	12	107.9910	0.687	21	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[5,5,6]-4:S-4:H-1:H-1:	C-4:	C-4:N[6]-3:O-1:O-1:	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	C(C[5,5,6]C[5,5]C[5,6]2)(SN[6]OO)(H)2	H(CC[5,5,6]HS)	S(CC[5,5,6]HH)(N[6]C[6]2)(O)2	108.1498	0.227	5	108.1498	0.052	5	108.1498	0.052	5	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5]C[5,6a]C[5]C)(SNOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(NN[6]H)(O)2	C(C[5]C[5,6a]C[5]C)(SNOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(NN[6]H)(O)2	108.3480	0.007	2	108.3480	0.000	2	108.6267	0.048	6	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[5]C[5]N[5]H)(SNOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(NCH)(O)2	C(C[5]C[5]N[5]H)(SNOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(NCH)(O)2	108.7660	0.039	4	108.7660	0.002	4	108.6267	0.048	6	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	C[6]-4:S-4:H-1:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(C[6]C[6]2O)(SNOO)(H)2	H(CC[6]HS)	S(CC[6]HH)(NCC)(O)2	C(C[6]C[6]2O)(SNOO)(H)2	H(CC[6]HS)	S(CC[6]HH)(NCC)(O)2	105.1033	0.524	4	105.1033	0.274	4	105.1033	0.274	4	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	S-4:P-4:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)(CCH)(O)2	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)(CCH)(O)2	108.6335	0.060	4	108.6335	0.004	4	108.6335	0.004	4	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:C-3:O-1:O-1:	C(SCOO)2(H)2	H(CHSS)	S(CHHS)(CCH)(O)2	C(SCOO)2(H)2	H(CHSS)	S(CHHS)(CCH)(O)2	107.9228	0.800	6	107.9228	0.640	6	107.9228	0.640	6	108.0264	1.212	53	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:3:2:2:	S-4:S-4:H-1:H-1:	C-4:	C-4:N-3:N-2:N-2:	C(SN3)2(H)2	H(CHSS)	S(CHHS)(NCH)(NC)2	C(SN3)2(H)2	H(CHSS)	S(CHHS)(NCH)(NC)2	105.2818	1.412	4	105.2818	1.994	4	105.2818	1.994	4	105.2818	1.994	4	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CCHH)(CCHS)(O)2	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CCHH)(CCHS)(O)2	102.7871	8.068	4	102.7871	65.099	4	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CCHH)(CFHH)(O)2	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CCHH)(CFHH)(O)2	109.7715	0.042	2	109.7715	0.002	2	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	C(CCHH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	109.6357	0.220	6	109.6357	0.049	6	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[6a]CC)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	C(CC[6a]CC)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	107.8847	0.564	4	107.8847	0.318	4	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[6a]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	C(CC[6a]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	109.4930	0.006	2	109.4930	0.000	2	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[6a]N[5]H)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	C(CC[6a]N[5]H)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	108.8389	0.340	9	108.8389	0.116	9	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CHHO)(SCOO)(H)2	H(CCHS)	S(CC[6,6]HH)(CCHH)(O)2	C(CHHO)(SCOO)(H)2	H(CCHS)	S(CC[6,6]HH)(CCHH)(O)2	108.4250	0.197	4	108.4250	0.039	4	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CN[5]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	C(CN[5]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)(CH3)(O)2	109.0930	0.023	2	109.0930	0.001	2	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CN[5]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	C(CN[5]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	109.2494	0.249	10	109.2494	0.062	10	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CN[5a]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	C(CN[5a]HH)(SCOO)(H)2	H(CCHS)	S(CCHH)2(O)2	109.1003	0.358	3	109.1003	0.128	3	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CSiHH)(SCOO)(H)2	H(CCHS)	S(CC[6a]HH)(CCHH)(O)2	C(CSiHH)(SCOO)(H)2	H(CCHS)	S(CC[6a]HH)(CCHH)(O)2	108.8605	0.764	4	108.8605	0.584	4	108.5141	7.226	50	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C[5]-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[5]C[5]2Fe)(SCOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(CH3)(O)2	C(C[5]C[5]2Fe)(SCOO)(H)2	H(CC[5]HS)	S(CC[5]HH)(CH3)(O)2	109.3990	0.068	4	109.3990	0.005	4	109.3990	0.005	4	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	C[6,6]-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	H(CC[6,6]HS)	S(CC[6,6]HH)(CCHH)(O)2	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	H(CC[6,6]HS)	S(CC[6,6]HH)(CCHH)(O)2	109.3207	0.542	3	109.3207	0.294	3	109.3207	0.294	3	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(CH3)(H)2	H(CCHS)	S(CCHH)2(O)2	C(SCOO)(CH3)(H)2	H(CCHS)	S(CCHH)2(O)2	109.2979	0.461	9	109.2979	0.213	9	109.2979	0.213	9	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[5,6]-4:C-4:O-1:O-1:	C(SC[5,6]OO)(CH3)(H)2	H(CCHS)	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C(SC[5,6]OO)(CH3)(H)2	H(CCHS)	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	110.0520	0.013	2	110.0520	0.000	2	110.0520	0.000	2	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6,6]-4:C-4:O-1:O-1:	C(SC[6,6]OO)(CCHH)(H)2	H(CCHS)	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	C(SC[6,6]OO)(CCHH)(H)2	H(CCHS)	S(C[6,6]C[6,6]C[6]2)(CCHH)(O)2	110.1900	0.035	2	110.1900	0.001	2	110.1900	0.001	2	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(SC[6]OO)(CCHO)(H)2	H(CCHS)	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	C(SC[6]OO)(CCHO)(H)2	H(CCHS)	S(C[6]C[3,6]C[6]H)(CCHH)(O)2	108.8545	0.015	2	108.8545	0.000	2	107.0505	4.077	18	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(SC[6]OO)(CCHO)(H)2	H(CCHS)	S(C[6]C[6]2H)(CCHH)(O)2	C(SC[6]OO)(CCHO)(H)2	H(CCHS)	S(C[6]C[6]2H)(CCHH)(O)2	107.3524	1.973	12	107.3524	3.894	12	107.0505	4.077	18	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:O-1:O-1:	C(SC[6]OO)(CHHO)(H)2	H(CCHS)	S(C[6]C[6]2H)(CCHH)(O)2	C(SC[6]OO)(CHHO)(H)2	H(CCHS)	S(C[6]C[6]2H)(CCHH)(O)2	105.2428	1.391	4	105.2428	1.936	4	107.0505	4.077	18	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:P-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)(CH3)(O)2	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)(CH3)(O)2	108.5660	0.000	1	108.5660	0.000	1	108.6963	0.036	7	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:P-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)(CHHS)(O)2	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)(CHHS)(O)2	108.4650	0.023	2	108.4650	0.001	2	108.6963	0.036	7	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:P-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)2(O)2	C(SCOO)(PO3)(H)2	H(CHPS)	S(CHHP)2(O)2	108.8445	0.032	4	108.8445	0.001	4	108.6963	0.036	7	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(SNOO)(H)2	H(CHSS)	S(CHHS)(CH3)(O)2	C(SCOO)(SNOO)(H)2	H(CHSS)	S(CHHS)(CH3)(O)2	108.2460	0.006	2	108.2460	0.000	2	108.1019	0.873	19	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(SO3)(H)2	H(CHSS)	S(CHHS)(CH3)(O)2	C(SCOO)(SO3)(H)2	H(CHSS)	S(CHHS)(CH3)(O)2	108.7370	0.014	2	108.7370	0.000	2	108.1019	0.873	19	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)2(H)2	H(CHSS)	S(CC[6a]CH)(CHHS)(O)2	C(SCOO)2(H)2	H(CHSS)	S(CC[6a]CH)(CHHS)(O)2	108.3376	0.091	8	108.3376	0.008	8	108.1019	0.873	19	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)2(H)2	H(CHSS)	S(CHHP)(CHHS)(O)2	C(SCOO)2(H)2	H(CHSS)	S(CHHP)(CHHS)(O)2	107.9930	0.031	3	107.9930	0.001	3	108.1019	0.873	19	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:1:1:	S-4:S-4:H-1:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)2(H)2	H(CHSS)	S(CHHS)(CH3)(O)2	C(SCOO)2(H)2	H(CHSS)	S(CHHS)(CH3)(O)2	107.3227	1.991	4	107.3227	3.964	4	108.1019	0.873	19	108.3960	4.451	114	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:1:1:	4:	4:4:4:4:	C-4:S-4:H-1:H-1:	C-4:	C-4:C-4:C-4:C-4:	C(CSiHH)(SC3)(H)2	H(CCHS)	S(CCHH)(CH3)3	C(CSiHH)(SC3)(H)2	H(CCHS)	S(CCHH)(CH3)3	108.4735	0.009	2	108.4735	0.000	2	108.4735	0.000	2	108.4735	0.000	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:2:1:	4:	3:4:1:1:	C[6]-4:S-4:C-2:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	108.1120	0.000	1	108.1120	0.000	1	108.1120	0.000	1	107.9730	0.415	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:2:1:	4:	3:4:1:1:	S-4:C-4:C-2:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CH3)(CC)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CC)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	108.5360	0.000	1	108.5360	0.000	1	107.9035	0.800	2	107.9730	0.415	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:2:1:	4:	3:4:1:1:	S-4:C-4:C-2:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CH3)(CN)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)(CN)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.2710	0.000	1	107.2710	0.000	1	107.9035	0.800	2	107.9730	0.415	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	C-4:S-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	H(CCCS)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	C(CC[6a]CH)(SC[6a]OO)(COO)(H)	H(CCCS)	S(C[6a]C[6a]N[6a])(CCCH)(O)2	109.0550	0.000	1	109.0550	0.000	1	109.0550	0.000	1	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	C-4:S-4:N-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	H(CCNS)	S(C[6a]C[6a]2)(CCHN)(O)2	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	H(CCNS)	S(C[6a]C[6a]2)(CCHN)(O)2	109.6260	0.000	1	109.6260	0.000	1	109.6260	0.000	1	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	C[5]-4:S-4:N-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	H(CC[5]NS)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	H(CC[5]NS)	S(C[6a]C[6a]2)(CC[5]HN)(O)2	107.6570	0.000	1	107.6570	0.000	1	107.6570	0.000	1	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	C[6]-4:S-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	109.6110	0.000	1	109.6110	0.000	1	109.6110	0.000	1	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCCH)(CCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCCH)(CCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	106.7093	0.668	3	106.7093	0.446	3	107.4534	1.055	8	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.2525	0.226	2	107.2525	0.051	2	107.4534	1.055	8	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CCN)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CCN)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.7970	0.822	2	107.7970	0.675	2	107.4534	1.055	8	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CNO)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CNO)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	109.4000	0.000	1	109.4000	0.000	1	107.4534	1.055	8	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	S-4:C-4:C-3:H-1:	C-4:	N[6]-3:C-4:O-1:O-1:	C(SN[6]OO)(CCHH)(CCH)(H)	H(CCCS)	S(N[6]C[6]2)(CCCH)(O)2	C(SN[6]OO)(CCHH)(CCH)(H)	H(CCCS)	S(N[6]C[6]2)(CCCH)(O)2	108.6150	0.000	1	108.6150	0.000	1	108.6150	0.000	1	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	3:4:1:1:	S-4:S-4:C-3:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CCH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	108.6370	0.008	2	108.6370	0.000	2	108.6370	0.000	2	108.0977	1.235	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	4:1:1:1:	C-4:S-4:C-3:H-1:	C-4:	C-4:O-1:O-1:O-1:	C(CCHH)(SO3)(COO)(H)	H(CCCS)	S(CCCH)(O)3	C(CCHH)(SO3)(COO)(H)	H(CCCS)	S(CCCH)(O)3	107.4647	0.337	3	107.4647	0.114	3	107.4647	0.114	3	107.4647	0.114	3	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	4:4:1:1:	C-4:S-4:C-3:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CHHN)(SCOO)(CCH)(H)	H(CCCS)	S(CCCH)(CH3)(O)2	C(CHHN)(SCOO)(CCH)(H)	H(CCCS)	S(CCCH)(CH3)(O)2	109.1270	0.000	1	109.1270	0.000	1	109.1270	0.000	1	109.1685	0.003	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	4:4:1:1:	S-4:C-4:C-3:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(SCOO)(CH3)(COO)(H)	H(CCCS)	S(CC[6a]CH)(CCCH)(O)2	C(SCOO)(CH3)(COO)(H)	H(CCCS)	S(CC[6a]CH)(CCCH)(O)2	109.2100	0.000	1	109.2100	0.000	1	109.2100	0.000	1	109.1685	0.003	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:3:1:	4:	4:4:4:4:	C-4:S-4:C-3:H-1:	C-4:	C-4:C-4:C-4:C-4:	C(CC[6a]HO)(SC3)(CCH)(H)	H(CCCS)	S(CCCH)(CH3)3	C(CC[6a]HO)(SC3)(CCH)(H)	H(CCCS)	S(CCCH)(CH3)3	106.8000	0.293	2	106.8000	0.086	2	106.8000	0.086	2	106.8000	0.086	2	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:C-4:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HO)(SC[6a]OO)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.5473	0.955	3	107.5473	0.912	3	107.5473	0.912	3	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]2H)(SC[6a]OO)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.3004	1.227	5	107.3004	1.505	5	106.7758	1.416	14	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]FH)(SC[6a]OO)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	106.1840	0.000	1	106.1840	0.000	1	106.7758	1.416	14	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CCCH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	105.0400	0.000	1	105.0400	0.000	1	106.7758	1.416	14	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HN)(SC[6a]OO)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	106.5740	0.000	1	106.5740	0.000	1	106.7758	1.416	14	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HO)(SC[6a]OO)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.5470	0.082	4	107.5470	0.007	4	106.7758	1.416	14	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(CC[6a]HS)(SC[6a]OO)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	105.1865	0.405	2	105.1865	0.164	2	106.7758	1.416	14	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]CH)(SC[6a]OO)2(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]CH)(SC[6a]OO)2(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	106.0490	0.437	2	106.0490	0.191	2	106.4440	0.564	3	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C-4:S-4:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(CC[6a]HH)(SC[6a]OO)2(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(CC[6a]HH)(SC[6a]OO)2(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	107.2340	0.000	1	107.2340	0.000	1	106.4440	0.564	3	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C[5]-4:C-4:S-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	99.7090	0.000	1	99.7090	0.000	1	99.7090	0.000	1	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C[5]-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(O)2	107.5320	0.000	1	107.5320	0.000	1	107.5320	0.000	1	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C[6]-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	106.9800	0.000	1	106.9800	0.000	1	106.7535	0.103	2	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	C[6]-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	H(CC[6]CS)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	106.5270	0.000	1	106.5270	0.000	1	106.7535	0.103	2	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:C-4:C-4:H-1:	C-4:	C[5a]-3:C-4:O-1:O-1:	C(SC[5a]OO)(CH3)2(H)	H(CCCS)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	C(SC[5a]OO)(CH3)2(H)	H(CCCS)	S(C[5a]C[5a,6a]C[5a])(CCCH)(O)2	108.1645	0.630	4	108.1645	0.396	4	108.1645	0.396	4	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CCHH)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CCHH)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	105.0725	6.129	3	105.0725	37.566	3	106.7299	15.021	7	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CH3)2(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CH3)2(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	108.1160	0.365	2	108.1160	0.133	2	106.7299	15.021	7	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CSeCH)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CCHH)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	107.4080	0.000	1	107.4080	0.000	1	106.7299	15.021	7	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)(CSeCH)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	C(SC[6a]OO)(CSeCH)(CH3)(H)	H(CCCS)	S(C[6a]C[6a]2)(CCCH)(O)2	108.2520	0.000	1	108.2520	0.000	1	106.7299	15.021	7	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CCHH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CCHH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	107.1755	1.130	6	107.1755	1.277	6	107.0018	1.322	13	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[5]HH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[5]HH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	106.8937	1.638	4	106.8937	2.684	4	107.0018	1.322	13	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:1:1:	S-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:O-1:O-1:	C(SC[6a]OO)2(CC[6]HH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	C(SC[6a]OO)2(CC[6]HH)(H)	H(CCSS)	S(C[6a]C[6a]2)(CCHS)(O)2	106.7987	0.733	3	106.7987	0.537	3	107.0018	1.322	13	106.8411	4.031	48	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	3:4:2:1:	C[5]-4:S-4:C-4:H-1:	C-4:	C[6a]-3:C-4:N-2:O-1:	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	H(CC[5]CS)	S(C[6a]C[6a]2)(CC[5]CH)(NC)(O)	107.3970	0.000	1	107.3970	0.000	1	107.3970	0.000	1	107.3970	0.000	1	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:3:1:1:	C-4:S-4:C-4:H-1:	C-4:	C-4:N-3:O-1:O-1:	C(CCCH)(SNOO)(CH3)(H)	H(CCCS)	S(CCCH)(NCH)(O)2	C(CCCH)(SNOO)(CH3)(H)	H(CCCS)	S(CCCH)(NCH)(O)2	106.7430	0.000	1	106.7430	0.000	1	106.7430	0.000	1	106.7430	0.000	1	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:4:1:1:	C-4:S-4:C-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CCHN)(SCOO)(CH3)(H)	H(CCCS)	S(CCCH)(CC3)(O)2	C(CCHN)(SCOO)(CH3)(H)	H(CCCS)	S(CCCH)(CC3)(O)2	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	108.0979	9.259	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CCHH)(SCOO)2(H)	H(CCSS)	S(CCHS)(CF3)(O)2	C(CCHH)(SCOO)2(H)	H(CCSS)	S(CCHS)(CF3)(O)2	110.0253	0.346	6	110.0253	0.119	6	108.6073	6.136	12	108.0979	9.259	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[5a]HH)(SCOO)2(H)	H(CCSS)	S(CCHS)(CF3)(O)2	C(CC[5a]HH)(SCOO)2(H)	H(CCSS)	S(CCHS)(CF3)(O)2	106.5830	0.443	2	106.5830	0.196	2	108.6073	6.136	12	108.0979	9.259	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CC[6a]HH)(SCOO)2(H)	H(CCSS)	S(CCHS)(CF3)(O)2	C(CC[6a]HH)(SCOO)2(H)	H(CCSS)	S(CCHS)(CF3)(O)2	109.6635	0.037	2	109.6635	0.001	2	108.6073	6.136	12	108.0979	9.259	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:4:1:1:	C-4:S-4:S-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(CHHO)(SCOO)2(H)	H(CCSS)	S(CCHH)(CCHS)(O)2	C(CHHO)(SCOO)2(H)	H(CCSS)	S(CCHH)(CCHS)(O)2	105.3210	4.755	2	105.3210	22.606	2	108.6073	6.136	12	108.0979	9.259	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	952	0:SP3_SP-NON_SP3	C	H	S	4:4:4:1:	4:	4:4:1:1:	C[6]-4:S-4:S-4:H-1:	C-4:	C-4:C-4:O-1:O-1:	C(C[6]C[6]2S)(SCOO)2(H)	H(CC[6]SS)	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	H(CC[6]SS)	S(CC[6]HS)(CH3)(O)2	103.2745	0.011	2	103.2745	0.000	2	103.2745	0.000	2	108.0979	9.259	15	108.8722	3.017	3501	108.8722	3.017	3501
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5,5]	4:1:1:1:	4:	4:4:3:4:	P[5,5]-4:H-1:H-1:H-1:	C-4:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:C-4:	C(P[5,5]C[5,5,6]2C[6a])(H)3	H(CP[5,5]HH)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(CH3)	C(P[5,5]C[5,5,6]2C[6a])(H)3	H(CP[5,5]HH)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(CH3){2|C<4>,4|C<3>,4|H<1>}	109.4900	0.015	3	109.4900	0.000	3	109.4900	0.000	3	109.4900	0.000	3	108.1198	2.063	9	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5,5]	4:3:1:1:	4:	4:4:4:1:	P[5,5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:S-1:	C(P[5,5]C[5,5,6]2S)(C[6a]C[6a]2)(H)2	H(CP[5,5]C[6a]H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S)	C(P[5,5]C[5,5,6]2S)(C[6a]C[6a]2)(H)2	H(CP[5,5]C[6a]H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S){1|C<3>,2|H<1>,3|C<4>}	106.7310	1.779	2	106.7310	3.165	2	107.3967	2.679	4	107.3967	2.679	4	108.1198	2.063	9	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5,5]	4:3:1:1:	4:	4:4:4:1:	P[5,5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,5,6]-4:C[5,5,6]-4:C-4:S-1:	C(P[5,5]C[5,5,6]2S)(C[6a]C[6a]N[6a])(H)2	H(CP[5,5]C[6a]H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S)	C(P[5,5]C[5,5,6]2S)(C[6a]C[6a]N[6a])(H)2	H(CP[5,5]C[6a]H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S){1|C<3>,2|H<1>,3|C<4>}	108.0625	1.760	2	108.0625	3.098	2	107.3967	2.679	4	107.3967	2.679	4	108.1198	2.063	9	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5,5]	4:4:1:1:	4:	3:3:3:4:	P[5,5]-4:Si-4:H-1:H-1:	C-4:	P[5,5]-3:P[5]-3:P[5]-3:C-4:	C(P[5,5]P[5,5]P[5]2)(SiC3)(H)2	H(CP[5,5]SiH)	P[5,5](P[5,5]P[5]2)(P[5]P[5]Co)2(CSiHH)	C(P[5,5]P[5,5]P[5]2)(SiC3)(H)2	H(CP[5,5]SiH)	P[5,5](P[5,5]P[5]2)(P[5]P[5]Co)2(CSiHH)	107.5105	0.022	2	107.5105	0.000	2	107.5105	0.000	2	107.5105	0.000	2	108.1198	2.063	9	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	3:4:1:1:	4:	3:3:4:1:	C[6a]-3:P[5]-4:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:S-1:	C(C[6a]C[6a]N[6a])(P[5]C[5]2S)(H)2	H(CC[6a]P[5]H)	P[5](C[5]C[5]H)2(CC[6a]HH)(S)	C(C[6a]C[6a]N[6a])(P[5]C[5]2S)(H)2	H(CC[6a]P[5]H)	P[5](C[5]C[5]H)2(CC[6a]HH)(S){2|C<4>}	105.5448	2.495	4	105.5448	6.225	4	105.5448	6.225	4	105.5448	6.225	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	3:4:1:1:	4:	4:4:4:4:	C[6a]-3:P[5]-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:B-4:	C(C[6a]C[5a,6a]C[6a])(P[5]C[5]2B)(H)2	H(CC[6a]P[5]H)	P[5](C[5]C[6a]C[5]H)2(CC[6a]HH)(BH3)	C(C[6a]C[5a,6a]C[6a])(P[5]C[5]2B)(H)2	H(CC[6a]P[5]H)	P[5](C[5]C[6a]C[5]H)2(CC[6a]HH)(BH3){4|C<3>,4|H<1>}	108.4430	0.487	3	108.4430	0.237	3	108.4430	0.237	3	108.4430	0.237	3	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:2:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Ge[5]-2:C-4:C-4:	C(P[5]C[5,6a]Ge[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2	C(P[5]C[5,6a]Ge[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5])(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4797	0.139	73	109.4797	0.019	73	109.4797	0.019	73	109.4797	0.019	73	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,5]-3:C[5,6a]-3:C[6a]-3:C-4:	C(P[5]C[5,6a]C[5,5]C[6a])(H)3	H(CP[5]HH)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(P[5]C[5,6a]C[5,5]C[6a])(H)3	H(CP[5]HH)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3){1|S<4>,3|H<1>,6|C<3>}	109.4733	0.036	3	109.4733	0.001	3	109.4733	0.001	3	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C(P[5]C[5,5a]2C[6a])(H)3	H(CP[5]HH)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CH3)	C(P[5]C[5,5a]2C[6a])(H)3	H(CP[5]HH)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CH3){2|S<2>,4|C<3>,4|H<1>}	109.4430	0.057	3	109.4430	0.003	3	109.4430	0.003	3	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:C-4:	C(P[5]C[5,5a]C[5,6a]C[6a])(H)3	H(CP[5]HH)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(P[5]C[5,5a]C[5,6a]C[6a])(H)3	H(CP[5]HH)	P[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CH3){1|S<2>,3|H<1>,6|C<3>}	109.4810	0.012	3	109.4810	0.000	3	109.4810	0.000	3	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-3:C[5,6]-3:C[6a]-3:C-4:	C(P[5]C[5,6]2C[6a])(H)3	H(CP[5]HH)	P[5](C[5,6]C[5,6]C[6])2(C[6a]C[6a]2)(CH3)	C(P[5]C[5,6]2C[6a])(H)3	H(CP[5]HH)	P[5](C[5,6]C[5,6]C[6])2(C[6a]C[6a]2)(CH3){2|N<3>,4|C<3>,4|H<1>}	109.4807	0.024	3	109.4807	0.001	3	109.4807	0.001	3	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:C-4:	C(P[5]C[5,6a]2C[6a])(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CH3)	C(P[5]C[5,6a]2C[6a])(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])2(C[6a]C[6a]2)(CH3){4|H<1>,6|C<3>}	109.4772	0.030	4	109.4772	0.001	4	109.4772	0.001	4	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-3:C[6a]-3:C-4:	C(P[5]C[5,6a]C[6a]C[5])(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CH3)	C(P[5]C[5,6a]C[6a]C[5])(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CH3){4|H<1>,6|C<3>}	108.5718	1.180	5	108.5718	1.393	5	108.5718	1.393	5	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:3:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C[6a]-3:C-4:	C(P[5]C[6a]C[5]2)(H)3	H(CP[5]HH)	P[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)(CH3)	C(P[5]C[6a]C[5]2)(H)3	H(CP[5]HH)	P[5](C[5]C[6a]C[5])2(C[6a]C[6a]2)(CH3){4|H<1>,6|C<3>}	109.4599	0.049	8	109.4599	0.002	8	109.4599	0.002	8	109.3131	0.319	29	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:1:	P[5]-4:Cl-1:H-1:H-1:	C-4:	N[5,5]-3:N[5]-3:C-4:O-1:	C(P[5]N[5,5]N[5]O)(Cl)(H)2	H(CP[5]ClH)	P[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(CClHH)(O)	C(P[5]N[5,5]N[5]O)(Cl)(H)2	H(CP[5]ClH)	P[5](N[5,5]C[5,5]C[5])(N[5]C[6a]C[5])(CClHH)(O){2|C<3>,2|C<4>,5|H<1>}	108.9690	0.044	2	108.9690	0.002	2	108.9690	0.002	2	109.8284	0.852	11	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:1:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,5]-3:C[5,6a]-3:C-4:O-1:	C(P[5]C[5,6a]C[5,5]O)(H)3	H(CP[5]HH)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(CH3)(O)	C(P[5]C[5,6a]C[5,5]O)(H)3	H(CP[5]HH)	P[5](C[5,5]C[5,6a]C[5,5])(C[5,6a]C[5,6a]C[6a])(CH3)(O){1|Si<4>,1|H<1>,4|C<3>}	109.4767	0.036	3	109.4767	0.001	3	109.4767	0.001	3	109.8284	0.852	11	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:1:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6]-3:C[5]-3:C-4:S-1:	C(P[5]C[5,6]C[5]S)(H)3	H(CP[5]HH)	P[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)(CH3)(S)	C(P[5]C[5,6]C[5]S)(H)3	H(CP[5]HH)	P[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)(CH3)(S){1|C<3>,1|P<2>,2|C<4>}	111.0990	0.855	3	111.0990	0.730	3	111.0990	0.730	3	109.8284	0.852	11	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:1:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:S-1:	C(P[5]C[5]2S)(H)3	H(CP[5]HH)	P[5](C[5]C[5]C)2(CH3)(S)	C(P[5]C[5]2S)(H)3	H(CP[5]HH)	P[5](C[5]C[5]C)2(CH3)(S){1|C<3>,2|C<4>}	109.4823	0.014	3	109.4823	0.000	3	109.4823	0.000	3	109.8284	0.852	11	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Ge[5]-3:C-4:C-4:	C(P[5]C[5,6a]Ge[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]Br)(CH3)2	C(P[5]C[5,6a]Ge[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]Br)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4240	0.278	10	109.4240	0.078	10	109.4240	0.078	10	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:C-4:	C(P[5]C[5]2C)(H)3	H(CP[5]HH)	P[5](C[5]C[5]Si)2(CH3)2	C(P[5]C[5]2C)(H)3	H(CP[5]HH)	P[5](C[5]C[5]Si)2(CH3)2{2|C<4>}	109.4406	0.043	8	109.4406	0.002	8	109.4406	0.002	8	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5]-3:P[5]-3:C-4:C-4:	C(P[5]C[5]P[5]C)(H)3	H(CP[5]HH)	P[5](C[5]N[5]C)(P[5]P[5]C)(CC3)(CH3)	C(P[5]C[5]P[5]C)(H)3	H(CP[5]HH)	P[5](C[5]N[5]C)(P[5]P[5]C)(CC3)(CH3){1|C<4>}	109.4755	0.037	2	109.4755	0.001	2	109.4755	0.001	2	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	P[5]-3:P[5]-3:C-4:C-4:	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])2(CH3)2	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])2(CH3)2{2|H<1>,6|C<4>}	109.4663	0.046	11	109.4674	0.002	17	109.4700	0.002	26	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	P[5]-3:P[5]-3:C-4:C-4:	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])2(CH3)2	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])2(CH3)2{2|H<1>,7|C<4>}	109.4693	0.049	6	109.4674	0.002	17	109.4700	0.002	26	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	P[5]-3:P[5]-3:C-4:C-4:	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]C[6a]P[5])2(CH3)2	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]C[6a]P[5])2(CH3)2{6|C<3>}	109.4778	0.040	5	109.4778	0.002	5	109.4700	0.002	26	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	P[5]-3:P[5]-3:C-4:C-4:	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]P[5]C)2(CH3)2	C(P[5]P[5]2C)(H)3	H(CP[5]HH)	P[5](P[5]P[5]C)2(CH3)2{1|C<4>,2|C<3>}	109.4718	0.037	4	109.4718	0.001	4	109.4700	0.002	26	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:3:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	P[5]-3:P[5]-3:C[6]-4:C-4:	C(P[5]C[6]P[5]2)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])2(C[6]C[6]2H)(CH3)	C(P[5]C[6]P[5]2)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])2(C[6]C[6]2H)(CH3){6|H<1>,9|C<4>}	109.4740	0.044	3	109.4740	0.002	3	109.4740	0.002	3	109.4563	0.016	49	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:1:	P[5]-4:F-1:F-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:O-1:	C(P[5]C[5,6a]C[5]O)(F)2(H)	H(CP[5]FF)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CFFH)(O)	C(P[5]C[5,6a]C[5]O)(F)2(H)	H(CP[5]FF)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CFFH)(O){1|H<1>,6|C<3>}	110.8010	0.068	2	110.8010	0.005	2	110.8010	0.005	2	110.8010	0.005	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Br2)(CH3)2	C(P[5]C[5,6a]B[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Br2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4434	0.025	5	109.4434	0.001	5	109.4510	0.001	15	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Cl2)(CH3)2	C(P[5]C[5,6a]B[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]Cl2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4453	0.023	4	109.4453	0.001	4	109.4510	0.001	15	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]II)(CH3)2	C(P[5]C[5,6a]B[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]P[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4612	0.036	6	109.4612	0.001	6	109.4510	0.001	15	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2	C(P[5]C[5,6a]C[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4704	0.024	5	109.4704	0.001	5	109.4704	0.001	5	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:In[5]-4:C-4:C-4:	C(P[5]C[5,6a]In[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]Br2)(CH3)2	C(P[5]C[5,6a]In[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]Br2)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4890	0.014	5	109.4890	0.000	5	109.4902	0.001	11	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:In[5]-4:C-4:C-4:	C(P[5]C[5,6a]In[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]II)(CH3)2	C(P[5]C[5,6a]In[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(In[5]P[5]II)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4912	0.046	6	109.4912	0.002	6	109.4902	0.001	11	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	P[5]-3:C[5]-4:C-4:C-4:	C(P[5]C[5]P[5]C)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])(C[5]C[5]HH)(CH3)2	C(P[5]C[5]P[5]C)(H)3	H(CP[5]HH)	P[5](P[5]C[6]P[5])(C[5]C[5]HH)(CH3)2{3|H<1>,4|C<4>}	109.4665	0.047	8	109.4665	0.002	8	109.4665	0.002	8	109.4677	0.001	39	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:6:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Ga[5,5]-6:C-4:C-4:	C(P[5]C[5,6a]Ga[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Br2)(CH3)2	C(P[5]C[5,6a]Ga[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Br2)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	109.4757	0.048	9	109.4757	0.002	9	109.4743	0.002	15	109.4745	0.001	31	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:6:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Ga[5,5]-6:C-4:C-4:	C(P[5]C[5,6a]Ga[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Cl2)(CH3)2	C(P[5]C[5,6a]Ga[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ga[5,5]P[5]3Cl2)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	109.4723	0.043	6	109.4723	0.002	6	109.4743	0.002	15	109.4745	0.001	31	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:6:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Ge[5]-6:C-4:C-4:	C(P[5]C[5,6a]Ge[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]F4)(CH3)2	C(P[5]C[5,6a]Ge[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Ge[5]P[5]F4)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4677	0.037	8	109.4677	0.001	8	109.4677	0.001	8	109.4745	0.001	31	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:6:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Si[5]-6:C-4:C-4:	C(P[5]C[5,6a]Si[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Si[5]P[5]Cl4)(CH3)2	C(P[5]C[5,6a]Si[5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Si[5]P[5]Cl4)(CH3)2{1|H<1>,2|C<3>,2|C<4>}	109.4816	0.028	8	109.4816	0.001	8	109.4816	0.001	8	109.4745	0.001	31	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:8:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Nb[5,5]-8:C-4:C-4:	C(P[5]C[5,6a]Nb[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3Cl4)(CH3)2	C(P[5]C[5,6a]Nb[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3Cl4)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	109.4910	0.021	3	109.4910	0.000	3	109.4825	0.001	15	109.4825	0.001	15	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	3:8:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5,6a]-3:Nb[5,5]-8:C-4:C-4:	C(P[5]C[5,6a]Nb[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3F4)(CH3)2	C(P[5]C[5,6a]Nb[5,5]C)(H)3	H(CP[5]HH)	P[5](C[5,6a]C[5,6a]C[6a])(Nb[5,5]P[5]3F4)(CH3)2{1|H<1>,4|C<3>,6|C<4>}	109.4803	0.037	12	109.4803	0.001	12	109.4825	0.001	15	109.4825	0.001	15	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	4:2:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	C[5]-4:Ge[5]-2:C-4:C-4:	C(P[5]Ge[5]C[5]C)(H)3	H(CP[5]HH)	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2	C(P[5]Ge[5]C[5]C)(H)3	H(CP[5]HH)	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2{2|C<4>,2|H<1>}	109.4640	0.030	10	109.4640	0.001	10	109.4640	0.001	10	109.4640	0.001	10	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	4:3:4:1:	P[5]-4:Cl-1:H-1:H-1:	C-4:	C[5]-4:C[5]-3:C-4:O-1:	C(P[5]C[5]2O)(Cl)(H)2	H(CP[5]ClH)	P[5](C[5]O[5]HH)(C[5]C[5]C)(CClHH)(O)	C(P[5]C[5]2O)(Cl)(H)2	H(CP[5]ClH)	P[5](C[5]O[5]HH)(C[5]C[5]C)(CClHH)(O){1|O<2>}	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	109.1730	0.000	1	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	4:4:4:4:	P[5]-4:H-1:H-1:O-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(P[5]C[5]2C)(H)2(O)	H(CP[5]HO)	P[5](C[5]C[5]CH)2(CHHO)2	C(P[5]C[5]2C)(H)2(O)	H(CP[5]HO)	P[5](C[5]C[5]CH)2(CHHO)2{4|H<1>}	110.5615	0.028	2	110.5615	0.001	2	110.5615	0.001	2	110.5615	0.001	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	6:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	Si[5]-6:C[5]-4:C-4:C-4:	C(P[5]Si[5]C[5]C)(H)3	H(CP[5]HH)	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CH3)2	C(P[5]Si[5]C[5]C)(H)3	H(CP[5]HH)	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	109.4560	0.023	4	109.4560	0.001	4	109.4624	0.001	11	109.4624	0.001	11	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	6:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	Si[5]-6:C[5]-4:C-4:C-4:	C(P[5]Si[5]C[5]C)(H)3	H(CP[5]HH)	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CH3)2	C(P[5]Si[5]C[5]C)(H)3	H(CP[5]HH)	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	109.4660	0.038	7	109.4660	0.001	7	109.4624	0.001	11	109.4624	0.001	11	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	7:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	Nb[5]-7:C[5]-4:C-4:C-4:	C(P[5]Nb[5]C[5]C)(H)3	H(CP[5]HH)	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CH3)2	C(P[5]Nb[5]C[5]C)(H)3	H(CP[5]HH)	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	109.4611	0.046	9	109.4611	0.002	9	109.4611	0.002	9	109.4611	0.002	9	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	8:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	Nb[5,5]-8:C[5]-4:C-4:C-4:	C(P[5]Nb[5,5]C[5]C)(H)3	H(CP[5]HH)	P[5](Nb[5,5]P[5]3Br4)(C[5]C[5]HH)(CH3)2	C(P[5]Nb[5,5]C[5]C)(H)3	H(CP[5]HH)	P[5](Nb[5,5]P[5]3Br4)(C[5]C[5]HH)(CH3)2{2|H<1>,8|C<4>}	109.4626	0.042	20	109.4626	0.002	20	109.4653	0.001	27	109.4653	0.001	27	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:1:1:1:	4:	8:4:4:4:	P[5]-4:H-1:H-1:H-1:	C-4:	Nb[5,5]-8:C[5]-4:C-4:C-4:	C(P[5]Nb[5,5]C[5]C)(H)3	H(CP[5]HH)	P[5](Nb[5,5]P[5]3Cl4)(C[5]C[5]HH)(CH3)2	C(P[5]Nb[5,5]C[5]C)(H)3	H(CP[5]HH)	P[5](Nb[5,5]P[5]3Cl4)(C[5]C[5]HH)(CH3)2{2|H<1>,8|C<4>}	109.4730	0.022	7	109.4730	0.000	7	109.4653	0.001	27	109.4653	0.001	27	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:2:1:1:	4:	3:3:4:1:	P[5]-4:O-2:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:O-1:	C(P[5]C[5]2O)(OC[6])(H)2	H(CP[5]HO)	P[5](C[5]C[6a]C[5])2(CHHO)(O)	C(P[5]C[5]2O)(OC[6])(H)2	H(CP[5]HO)	P[5](C[5]C[6a]C[5])2(CHHO)(O){6|C<3>}	109.8765	0.025	2	109.8765	0.001	2	109.8765	0.001	2	109.8765	0.001	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:2:1:1:	4:	4:4:4:4:	P[5]-4:O-2:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:C-4:	C(P[5]C[5]2C)(OH)(H)2	H(CP[5]HO)	P[5](C[5]C[5]CH)2(CHHO)2	C(P[5]C[5]2C)(OH)(H)2	H(CP[5]HO)	P[5](C[5]C[5]CH)2(CHHO)2{4|H<1>}	110.0330	0.028	2	110.0330	0.001	2	110.0330	0.001	2	110.0330	0.001	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:1:1:	4:	3:3:3:4:	P[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C(P[5]C[5,5a]2C[6a])(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CC[6a]HH)	C(P[5]C[5,5a]2C[6a])(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,5a]C[5,5a]C[5a])2(C[6a]C[6a]2)(CC[6a]HH){2|S<2>,4|C<3>,4|H<1>}	109.0612	0.449	5	109.0612	0.202	5	108.8234	0.202	10	108.8234	0.202	10	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:1:1:	4:	3:3:3:4:	P[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,5a]-3:C[5,5a]-3:C[6a]-3:C-4:	C(P[5]C[5,5a]2C[6a])(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(CC[6a]HH)	C(P[5]C[5,5a]2C[6a])(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,5a]C[5a,6a]C[5,5a])2(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,2|S<2>,6|C<3>}	108.5856	0.333	5	108.5856	0.111	5	108.8234	0.202	10	108.8234	0.202	10	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:1:1:	4:	3:3:4:1:	P[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,6a]-3:C[5,6a]-3:C-4:O-1:	C(P[5]C[5,6a]2O)(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(O)	C(P[5]C[5,6a]2O)(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(O){2|H<1>,4|C<3>}	108.8725	0.006	2	108.8725	0.000	2	108.8725	0.000	2	108.7305	0.027	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:1:1:	4:	3:3:4:1:	P[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:S-1:	C(P[5]C[5,6a]C[5]S)(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(S)	C(P[5]C[5,6a]C[5]S)(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(S){1|H<1>,4|C<3>}	108.5885	0.012	2	108.5885	0.000	2	108.5885	0.000	2	108.7305	0.027	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:1:1:	4:	3:3:4:2:	P[5]-4:C[6a]-3:H-1:H-1:	C-4:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C(P[5]C[5,6a]2O)(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(OIn)	C(P[5]C[5,6a]2O)(C[6a]C[6a]2)(H)2	H(CC[6a]P[5]H)	P[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(OIn){2|H<1>,4|C<3>}	108.6355	0.009	2	108.6355	0.000	2	108.6355	0.000	2	108.6355	0.000	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:1:1:	4:	3:4:2:1:	P[5]-4:C[6a]-3:F-1:H-1:	C-4:	N[5]-3:C-4:O[5]-2:O-1:	C(P[5]N[5]O[5]O)(C[6a]C[6a]2)(F)(H)	H(CC[6a]P[5]F)	P[5](N[5]C[5]C)(CC[6a]FH)(O[5]C[5])(O)	C(P[5]N[5]O[5]O)(C[6a]C[6a]2)(F)(H)	H(CC[6a]P[5]F)	P[5](N[5]C[5]C)(CC[6a]FH)(O[5]C[5])(O){1|C<3>,1|C<4>,2|H<1>}	108.4246	0.274	5	108.4246	0.075	5	108.4246	0.075	5	108.4246	0.075	5	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:3:1:	4:	3:4:4:4:	P[5]-4:C[6a]-3:C-3:H-1:	C-4:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CC[6a]P[5]C)	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(CC[6a]CH)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CC[6a]P[5]C)	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(CC[6a]CH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	105.3820	0.000	1	105.3820	0.000	1	105.2705	0.025	2	105.2705	0.025	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:3:3:1:	4:	3:4:4:4:	P[5]-4:C[6a]-3:C-3:H-1:	C-4:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CC[6a]P[5]C)	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CC[6a]P[5]C)	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH){1|B<4>,3|H<1>,4|C<3>}	105.1590	0.000	1	105.1590	0.000	1	105.2705	0.025	2	105.2705	0.025	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	2:2:4:1:	P[5]-4:P[5]-4:H-1:H-1:	C-4:	S[5]-2:S[5]-2:C-4:S-1:	C(P[5]S[5]2S)2(H)2	H(CP[5]2H)	P[5](S[5]C[5])2(CP[5]HH)(S)	C(P[5]S[5]2S)2(H)2	H(CP[5]2H)	P[5](S[5]C[5])2(CP[5]HH)(S){4|H<1>}	108.8905	0.030	4	108.8905	0.001	4	108.8905	0.001	4	108.8905	0.001	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	3:2:4:1:	P[5]-4:C-4:H-1:H-1:	C-4:	N[5]-3:O[5]-2:C-4:O-1:	C(P[5]N[5]O[5]O)(CH3)(H)2	H(CP[5]CH)	P[5](N[5]C[5]C)(O[5]C[5])(CCHH)(O)	C(P[5]N[5]O[5]O)(CH3)(H)2	H(CP[5]CH)	P[5](N[5]C[5]C)(O[5]C[5])(CCHH)(O){2|C<3>,2|H<1>}	108.4080	1.329	6	108.4080	1.767	6	108.4080	1.767	6	108.4080	1.767	6	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	3:3:3:4:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-3:C[6a]-3:C-4:	C(P[5]C[5,6a]C[6a]C[5])(CHHO)(H)2	H(CP[5]CH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CCHH)	C(P[5]C[5,6a]C[6a]C[5])(CHHO)(H)2	H(CP[5]CH)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CCHH){4|H<1>,6|C<3>}	109.0470	0.143	4	109.0470	0.021	4	109.0470	0.021	4	109.0470	0.021	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	3:3:4:1:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5,6a]-3:C[5,6a]-3:C-4:O-1:	C(P[5]C[5,6a]2O)(CCHH)(H)2	H(CP[5]CH)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(O)	C(P[5]C[5,6a]2O)(CCHH)(H)2	H(CP[5]CH)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(O){2|H<1>,4|C<3>}	108.9530	0.040	2	108.9530	0.002	2	108.9530	0.002	2	108.9530	0.002	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	3:3:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5,6a]-3:C[5,6a]-3:C-4:B-4:	C(P[5]C[5,6a]2B)(CCHH)(H)2	H(CP[5]CH)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(BH3)	C(P[5]C[5,6a]2B)(CCHH)(H)2	H(CP[5]CH)	P[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(BH3){2|H<1>,4|C<3>}	105.5925	1.596	2	105.5925	2.547	2	105.5925	2.547	2	105.5925	2.547	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	3:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C-4:	C[5,6a]-3:C[5]-4:C-4:B-4:	C(P[5]C[5,6a]C[5]B)(C[5]C[5]2Fe)(H)2	H(CC[5]P[5]H)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3)	C(P[5]C[5,6a]C[5]B)(C[5]C[5]2Fe)(H)2	H(CC[5]P[5]H)	P[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]HH)(CC[5]HH)(BH3){1|H<1>,3|C<3>}	109.0795	0.098	2	109.0795	0.010	2	109.0795	0.010	2	109.0795	0.010	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	4:2:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:Ge[5]-2:C-4:C-4:	C(P[5]Ge[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2	C(P[5]Ge[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2{2|C<4>,2|H<1>}	108.9127	0.378	7	108.9127	0.143	7	108.9127	0.143	7	108.9127	0.143	7	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	4:3:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	B[5]-4:C[6a]-3:C[5]-4:C-4:	C(P[5]C[6a]B[5]C[5])(CBHH)(H)2	H(CP[5]CH)	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C(P[5]C[6a]B[5]C[5])(CBHH)(H)2	H(CP[5]CH)	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>,6|C<3>}	108.2827	0.770	8	108.2827	0.593	8	108.2731	0.520	9	108.7283	0.361	24	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	4:3:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	B[5]-4:C[6a]-3:C[5]-4:C-4:	C(P[5]C[6a]B[5]C[5])(CCHH)(H)2	H(CP[5]CH)	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C(P[5]C[6a]B[5]C[5])(CCHH)(H)2	H(CP[5]CH)	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){6|C<3>,6|H<1>}	108.1960	0.000	1	108.1960	0.000	1	108.2731	0.520	9	108.7283	0.361	24	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	4:3:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:P[5]-3:C-4:C-4:	C(P[5]C[5]P[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](C[5]C[5]HH)(P[5]P[5]C)(CCHH)2	C(P[5]C[5]P[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](C[5]C[5]HH)(P[5]P[5]C)(CCHH)2{2|C<4>,2|H<1>}	109.0014	0.288	15	109.0014	0.083	15	109.0014	0.083	15	108.7283	0.361	24	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	4:4:4:1:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5]-4:C[5]-4:C-4:Se-1:	C(P[5]C[5]2Se)(CCHH)(H)2	H(CP[5]CH)	P[5](C[5]C[5]CH)2(CCHH)(Se)	C(P[5]C[5]2Se)(CCHH)(H)2	H(CP[5]CH)	P[5](C[5]C[5]CH)2(CCHH)(Se){4|H<1>}	108.5817	0.097	4	108.5817	0.009	4	108.5817	0.009	4	108.5817	0.009	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	4:4:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	B[5]-4:C[5]-4:C-4:C-4:	C(P[5]B[5]C[5]C)(CCHH)(H)2	H(CP[5]CH)	P[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH)(CC3)	C(P[5]B[5]C[5]C)(CCHH)(H)2	H(CP[5]CH)	P[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH)(CC3){4|C<3>,4|H<1>}	108.3165	0.011	2	108.3165	0.000	2	108.3165	0.000	2	108.3165	0.000	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	6:4:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	Si[5]-6:C[5]-4:C-4:C-4:	C(P[5]Si[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CCHH)2	C(P[5]Si[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CCHH)2{2|C<4>,2|H<1>}	108.6995	0.186	4	108.6995	0.035	4	108.7729	0.031	8	108.7729	0.031	8	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	6:4:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	Si[5]-6:C[5]-4:C-4:C-4:	C(P[5]Si[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CCHH)2	C(P[5]Si[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CCHH)2{2|C<4>,2|H<1>}	108.8462	0.150	4	108.8462	0.023	4	108.7729	0.031	8	108.7729	0.031	8	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	6:6:4:1:	P[5]-4:C-4:H-1:H-1:	C-4:	C[5x3,6x5,20x6]-6:C[5x3,6x5,20x6]-6:C-4:Se-1:	C(P[5]C[5x3,6x5,20x6]2Se)(CH3)(H)2	H(CP[5]CH)	P[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])2(CCHH)(Se)	C(P[5]C[5x3,6x5,20x6]2Se)(CH3)(H)2	H(CP[5]CH)	P[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])2(CCHH)(Se){10|B<6>,8|H<1>}	108.9660	0.020	2	108.9660	0.000	2	108.9660	0.000	2	108.9660	0.000	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:1:1:	4:	7:4:4:4:	P[5]-4:C-4:H-1:H-1:	C-4:	Nb[5]-7:C[5]-4:C-4:C-4:	C(P[5]Nb[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CCHH)2	C(P[5]Nb[5]C[5]C)(CH3)(H)2	H(CP[5]CH)	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CCHH)2{2|C<4>,2|H<1>}	108.5094	0.075	7	108.5094	0.006	7	108.5094	0.006	7	108.5094	0.006	7	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:2:1:	4:	3:3:4:1:	P[5]-4:C-4:O-2:H-1:	C-4:	N[5]-3:N[5]-3:C-4:O-1:	C(P[5]N[5]2O)(CCHH)(OC)(H)	H(CP[5]CO)	P[5](N[5]C[5,6]C)2(CCHO)(O)	C(P[5]N[5]2O)(CCHH)(OC)(H)	H(CP[5]CO)	P[5](N[5]C[5,6]C)2(CCHO)(O){2|C<4>,2|H<1>}	103.7320	0.000	1	103.7320	0.000	1	103.7320	0.000	1	103.7320	0.000	1	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	2:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	N[5]-2:P[5]-2:C-4:C-4:	C(P[5]N[5]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](N[5]P[5])(P[5]P[5])(CCCH)2	C(P[5]N[5]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](N[5]P[5])(P[5]P[5])(CCCH)2{1|P<3>,2|C<4>}	106.9947	1.359	4	106.9947	1.848	4	106.9947	1.848	4	107.3872	0.735	12	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	2:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	S[5]-2:N[5]-2:C-4:C-4:	C(P[5]N[5]S[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](S[5]In[5])(N[5]P[5])(CCCH)2	C(P[5]N[5]S[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](S[5]In[5])(N[5]P[5])(CCCH)2{1|Cl<1>,1|P<4>,2|C<4>}	107.6078	0.470	4	107.6078	0.221	4	107.6078	0.221	4	107.3872	0.735	12	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	2:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Se[5]-2:N[5]-2:C-4:C-4:	C(P[5]Se[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Se[5]Se[5])(N[5]P[5])(CCCH)2	C(P[5]Se[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Se[5]Se[5])(N[5]P[5])(CCCH)2{2|C<4>}	107.5592	0.562	4	107.5592	0.316	4	107.5592	0.316	4	107.3872	0.735	12	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:As[5]-2:C-4:C-4:	C(P[5]C[5,6a]As[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a])(CCCH)2	C(P[5]C[5,6a]As[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a])(CCCH)2{1|H<1>,3|C<3>}	107.8032	0.476	4	107.8032	0.227	4	107.8032	0.227	4	107.0986	1.232	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:N[5]-2:C-4:C-4:	C(P[5]C[5,6a]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6])(CCCH)2	C(P[5]C[5,6a]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6,6a]C[6a])(N[5]C[5,6])(CCCH)2{1|H<1>,3|C<3>}	107.5630	0.078	2	107.5630	0.006	2	107.5630	0.006	2	107.0986	1.232	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-2:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a])(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a])(CCCH)2{1|H<1>,3|C<3>}	106.6325	1.471	2	106.6325	2.165	2	106.6325	2.165	2	107.0986	1.232	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5]-3:N[5]-2:C-4:C-4:	C(P[5]C[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5]C[5]C)(N[5]C[5])(CCCH)2	C(P[5]C[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5]C[5]C)(N[5]C[5])(CCCH)2{3|C<3>}	107.4870	1.041	2	107.4870	1.083	2	107.4870	1.083	2	107.0986	1.232	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	P[5]-3:N[5]-2:C-4:C-4:	C(P[5]N[5]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](P[5]P[5]2)(N[5]P[5])(CCCH)2	C(P[5]N[5]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](P[5]P[5]2)(N[5]P[5])(CCCH)2{1|P<2>,1|P<4>,2|C<4>}	106.2005	1.379	4	106.2005	1.901	4	106.2005	1.901	4	107.0986	1.232	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:1:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5,6a]-3:C-4:O-1:	C(P[5]C[5,6a]2O)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(O)	C(P[5]C[5,6a]2O)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(O){2|H<1>,4|C<3>}	106.6045	0.377	2	106.6045	0.142	2	106.6045	0.142	2	106.6165	0.405	8	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:1:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5]-3:C[5]-3:C-4:S-1:	C(P[5]C[5]2S)(CCHH)(CH3)(H)	H(CP[5]CC)	P[5](C[5]C[6a]C[5])(C[5]C[5]2)(CCCH)(S)	C(P[5]C[5]2S)(CCHH)(CH3)(H)	H(CP[5]CC)	P[5](C[5]C[6a]C[5])(C[5]C[5]2)(CCCH)(S){1|P<4>,2|C<4>,3|C<3>}	106.6205	0.734	6	106.6205	0.538	6	106.6205	0.538	6	106.6165	0.405	8	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,5a]-3:N[5]-3:C-4:C-4:	C(P[5]C[5,5a]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,5a]N[5,5,5a]C[5a])(N[5]In[5,5]C[6a])(CCCH)2	C(P[5]C[5,5a]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,5a]N[5,5,5a]C[5a])(N[5]In[5,5]C[6a])(CCCH)2{2|Cl<1>,1|H<1>,1|N<3>,4|C<3>}	107.1956	0.976	12	107.1956	0.953	12	107.1956	0.953	12	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:As[5]-3:C-4:C-4:	C(P[5]C[5,6a]As[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]As[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(As[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	106.9255	1.063	2	106.9255	1.130	2	106.9255	1.130	2	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5]-3:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6])(CCCH)2	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6])(CCCH)2{2|C<4>,2|H<1>,3|C<3>}	107.6895	1.108	2	107.6895	1.228	2	107.6383	0.441	6	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5]-3:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	107.8515	0.227	2	107.8515	0.052	2	107.6383	0.441	6	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5]-3:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]N)(CCCH)2	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]N)(CCCH)2{1|H<1>,3|C<3>}	107.3740	0.832	2	107.3740	0.691	2	107.6383	0.441	6	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Cr<6>,1|H<1>,4|C<3>}	107.2560	1.018	2	107.2390	0.598	14	107.2390	0.598	14	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Hf<6>,1|H<1>,4|C<3>}	106.8985	1.784	2	107.2390	0.598	14	107.2390	0.598	14	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Mo<6>,1|H<1>,4|C<3>}	107.3328	0.741	4	107.2390	0.598	14	107.2390	0.598	14	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Pt<4>,1|H<1>,4|C<3>}	107.6785	0.030	2	107.2390	0.598	14	107.2390	0.598	14	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Rh<8>,1|H<1>,4|C<3>}	107.0970	0.877	2	107.2390	0.598	14	107.2390	0.598	14	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2	C(P[5]C[5,6a]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCCH)2{1|Ru<9>,1|H<1>,4|C<3>}	107.0775	0.624	2	107.2390	0.598	14	107.2390	0.598	14	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-3:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a])(CCCH)2{1|H<1>,5|C<3>}	106.9915	1.633	2	106.9915	2.666	2	107.3782	1.222	4	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-3:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Te)(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Te)(CCCH)2{1|H<1>,3|C<3>}	107.7650	0.634	2	107.7650	0.401	2	107.3782	1.222	4	107.2865	0.714	38	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5,5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5,5]C[5,6a]3)(CCCH)2	C(P[5]C[5,6a]B[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5,5]C[5,6a]3)(CCCH)2{1|H<1>,7|C<3>}	107.4800	0.655	2	107.4800	0.429	2	107.4800	0.429	2	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(CCCH)2	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]C[6a]2)(CCCH)2{1|H<1>,7|C<3>}	105.1495	1.012	2	105.1495	1.024	2	105.7400	1.256	6	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]HN)(CCCH)2	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(B[5]C[5,6a]HN)(CCCH)2{1|H<1>,3|C<3>}	106.5875	1.095	2	106.5875	1.200	2	105.7400	1.256	6	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:B[5]-4:C-4:C-4:	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]N[5]FF)(CCCH)2	C(P[5]C[5,6a]B[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a]C[6a])(B[5]N[5]FF)(CCCH)2{1|H<1>,3|C<3>}	105.4830	1.338	2	105.4830	1.790	2	105.7400	1.256	6	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-4:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]Mo)(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]C[6a]Mo)(CCCH)2{1|H<1>,5|C<3>}	106.6675	2.198	2	106.6675	4.833	2	107.3594	0.819	12	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-4:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]OS)(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]OS)(CCCH)2{1|H<1>,3|C<3>}	107.4730	0.208	2	107.4730	0.043	2	107.3594	0.819	12	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-4:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SS)(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SS)(CCCH)2{1|H<1>,3|C<3>}	107.4938	0.627	4	107.4938	0.393	4	107.3594	0.819	12	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-4:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Se2)(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]Se2)(CCCH)2{1|H<1>,3|C<3>}	107.6435	1.317	2	107.6435	1.735	2	107.3594	0.819	12	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5,6a]-3:P[5]-4:C-4:C-4:	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SeO)(CCCH)2	C(P[5]C[5,6a]P[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5,6a]C[5,6a,6a]C[6a])(P[5]C[5,6a]SeO)(CCCH)2{1|H<1>,3|C<3>}	107.3850	0.058	2	107.3850	0.003	2	107.3594	0.819	12	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	3:4:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	N[5]-3:C[5]-4:C-4:C-4:	C(P[5]C[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](N[5]C[6a]B[5])(C[5]C[5]CH)(CCCH)2	C(P[5]C[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](N[5]C[6a]B[5])(C[5]C[5]CH)(CCCH)2{2|H<1>,4|C<3>}	105.8100	0.081	2	105.8100	0.006	2	105.8100	0.006	2	106.7879	1.386	22	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	4:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	B[5]-4:N[5]-2:C-4:C-4:	C(P[5]B[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](B[5]C[5]HH)(N[5]P[5])(CCCH)2	C(P[5]B[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](B[5]C[5]HH)(N[5]P[5])(CCCH)2{3|C<3>}	107.9975	0.282	4	107.9975	0.080	4	107.9975	0.080	4	107.4067	0.622	12	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	4:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5]-4:Se[5]-2:C-4:C-4:	C(P[5]Se[5]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5]P[5]HH)(Se[5]Se[5])(CCCH)2	C(P[5]Se[5]C[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5]P[5]HH)(Se[5]Se[5])(CCCH)2{2|C<4>}	107.4265	0.256	4	107.4265	0.066	4	107.4265	0.066	4	107.4067	0.622	12	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	4:2:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	In[5]-4:N[5]-2:C-4:C-4:	C(P[5]In[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](In[5]S[5]ClP)(N[5]P[5])(CCCH)2	C(P[5]In[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](In[5]S[5]ClP)(N[5]P[5])(CCCH)2{2|C<4>}	106.7960	1.082	4	106.7960	1.170	4	106.7960	1.170	4	107.4067	0.622	12	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	4:3:4:1:	P[5]-4:C-4:C-4:H-1:	C-4:	P[4,5]-4:C[5]-3:C-4:O-1:	C(P[5]P[4,5]C[5]O)(CH3)2(H)	H(CP[5]CC)	P[5](P[4,5]C[4,5]N[4]O)(C[5]C[6a]C[5])(CCCH)(O)	C(P[5]P[4,5]C[5]O)(CH3)2(H)	H(CP[5]CC)	P[5](P[4,5]C[4,5]N[4]O)(C[5]C[6a]C[5])(CCCH)(O){2|C<4>,4|C<3>}	107.2090	0.000	1	107.2090	0.000	1	107.2090	0.000	1	107.2090	0.000	1	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	4:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	C[5]-4:N[5]-3:C-4:C-4:	C(P[5]C[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5]C[6a]C[5]H)(N[5]C[6a]B[5])(CCCH)2	C(P[5]C[5]N[5]C)(CH3)2(H)	H(CP[5]CC)	P[5](C[5]C[6a]C[5]H)(N[5]C[6a]B[5])(CCCH)2{1|H<1>,7|C<3>}	105.5160	0.529	2	105.5160	0.280	2	105.5160	0.280	2	105.5160	0.280	2	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	5:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,5]-5:C[5,6a]-3:C-4:C-4:	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]CO)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]CO)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	107.9970	0.803	4	107.9970	0.644	4	107.9970	0.644	4	107.9970	0.644	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	6:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,5]-6:C[5,6]-3:C-4:C-4:	C(P[5]Nb[5,5]C[5,6]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]Cl3)(C[5,6]C[5,6]C[6])(CCCH)2	C(P[5]Nb[5,5]C[5,6]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]Cl3)(C[5,6]C[5,6]C[6])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	106.2015	1.380	2	106.2015	1.903	2	106.2015	1.903	2	107.1989	0.905	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	6:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,5]-6:C[5,6a]-3:C-4:C-4:	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]CCO)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]CCO)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	107.3445	0.505	4	107.3445	0.255	4	107.4874	0.593	8	107.1989	0.905	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	6:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,5]-6:C[5,6a]-3:C-4:C-4:	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]COO)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]COO)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	107.6302	1.036	4	107.6302	1.074	4	107.4874	0.593	8	107.1989	0.905	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	6:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,6]-6:C[5,6a]-3:C-4:C-4:	C(P[5]C[5,6a]Nb[5,6]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,6]N[5,6]N[6]Cl2N)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]Nb[5,6]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,6]N[5,6]N[6]Cl2N)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,1|P<4>,4|C<3>}	107.1205	1.006	4	107.1205	1.011	4	107.1205	1.011	4	107.1989	0.905	14	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	7:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,5]-7:C[5,6]-3:C-4:C-4:	C(P[5]Nb[5,5]C[5,6]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]Cl4)(C[5,6]C[5,6]C[6])(CCCH)2	C(P[5]Nb[5,5]C[5,6]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]Cl4)(C[5,6]C[5,6]C[6])(CCCH)2{1|C<2>,1|H<1>,2|C<4>,3|C<3>}	98.6610	0.922	2	98.6610	0.850	2	98.6610	0.850	2	101.4150	12.660	4	108.6829	1.923	549	108.6739	1.926	558
490	951	955	0:SP3_SP-NON_SP3	C	H	P[5]	4:4:4:1:	4:	7:3:4:4:	P[5]-4:C-4:C-4:H-1:	C-4:	Nb[5,5]-7:C[5,6a]-3:C-4:C-4:	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]Cl4)(C[5,6a]C[5,6a]C[6a])(CCCH)2	C(P[5]C[5,6a]Nb[5,5]C)(CH3)2(H)	H(CP[5]CC)	P[5](Nb[5,5]N[5,5]P[5]Cl4)(C[5,6a]C[5,6a]C[6a])(CCCH)2{1|H<1>,2|C<4>,4|C<3>}	104.1690	2.606	2	104.1690	6.793	2	104.1690	6.793	2	101.4150	12.660	4	108.6829	1.923	549	108.6739	1.926	558
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	2:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-2:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SC[6a])(CH3)(CNO)	C(NCS)(H)3	H(CHHN)	N(SC[6a])(CH3)(CNO)	109.4555	0.032	6	109.4555	0.001	6	109.4555	0.001	6	109.4555	0.001	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	2:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-2:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NC[6])(CH3)2	C(NCN)(H)3	H(CHHN)	N(NC[6])(CH3)2	109.4746	0.029	5	109.4746	0.001	5	109.4746	0.001	15	109.4746	0.001	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	2:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-2:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NNb[5])(CH3)2	C(NCN)(H)3	H(CHHN)	N(NNb[5])(CH3)2	109.4746	0.033	10	109.4746	0.001	10	109.4746	0.001	15	109.4746	0.001	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:2:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:N-2:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]S[5])(NC[6])(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]S[5])(NC[6])(CH3)	109.4917	0.017	3	109.4917	0.000	3	109.4917	0.000	3	109.4787	0.000	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:2:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NNb[5])(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NNb[5])(CH3)	109.4657	0.008	3	109.4657	0.000	3	109.4657	0.000	3	109.4787	0.000	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CC[6a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CC[6a]O)(CH3)	109.4737	0.036	4	109.4737	0.001	4	109.4912	0.002	18	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)2(CH3)	109.4772	0.061	6	109.4772	0.004	6	109.4912	0.002	18	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CC[6a]P)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CC[6a]P)(CH3)	109.4700	0.041	2	109.4700	0.002	2	109.4912	0.002	18	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CFeN)(CRuN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CFeN)(CRuN)(CH3)	109.5240	0.031	6	109.5240	0.001	6	109.4912	0.002	18	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:O-3:C-4:	C(NCO)(H)3	H(CHHN)	N(CC[6a]S)(ONi2)(CH3)	C(NCO)(H)3	H(CHHN)	N(CC[6a]S)(ONi2)(CH3)	107.8080	1.588	3	107.8080	2.521	3	107.8080	2.521	3	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[4a]-3:C[6a]-3:C-4:	C(NC[4a]C[6a])(H)3	H(CHHN)	N(C[4a]C[4a]2)(C[6a]C[6a]2)(CH3)	C(NC[4a]C[6a])(H)3	H(CHHN)	N(C[4a]C[4a]2)(C[6a]C[6a]2)(CH3)	109.4825	0.046	17	109.4825	0.002	17	109.4825	0.002	17	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-3:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CRuH)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CRuH)(CH3)	109.4671	0.035	20	109.4671	0.001	20	109.5308	0.155	23	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-3:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CC[6a]O)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CC[6a]O)(CH3)	109.9557	1.174	3	109.9557	1.377	3	109.5308	0.155	23	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:	C(NC[5]2)(H)3	H(CHHN)	N(C[5]N[5]O[5])2(CH3)	C(NC[5]2)(H)3	H(CHHN)	N(C[5]N[5]O[5])2(CH3)	109.4895	0.063	2	109.4895	0.004	2	109.4895	0.004	2	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C[6a]-3:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CH3)	109.4645	0.022	2	109.4645	0.000	2	109.4766	0.001	10	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C[6a]-3:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]C[5]N[5])(C[6a]C[6a]2)(CH3)	109.4818	0.027	5	109.4818	0.001	5	109.4766	0.001	10	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C[6a]-3:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]N[5]O[5])(C[6a]C[6a]2)(CH3)	109.4760	0.039	3	109.4760	0.001	3	109.4766	0.001	10	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(NCoC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(NCoC)(CH3)	109.4847	0.039	3	109.4847	0.002	3	109.4855	0.001	4	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(NFeC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(NFeC)(CH3)	109.4880	0.000	1	109.4880	0.000	1	109.4855	0.001	4	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-3:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CC[6a]O)(CH3)	109.4666	0.031	10	109.4666	0.001	10	109.4689	0.001	13	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-3:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CC[6a]O)(CH3)	109.4767	0.037	3	109.4767	0.001	3	109.4689	0.001	13	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C[5a]-3:C-4:	C(NC[5a]2)(H)3	H(CHHN)	N(C[5a]N[5a]2)2(CH3)	C(NC[5a]2)(H)3	H(CHHN)	N(C[5a]N[5a]2)2(CH3)	110.9970	3.001	2	110.9970	9.006	2	110.9970	9.006	2	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)	C(NC[5a]C[6a])(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)	109.4774	0.025	10	109.4774	0.001	10	109.4774	0.001	10	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:N-3:C-4:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(NFeC)(CH3)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(NFeC)(CH3)	109.5203	0.036	3	109.5203	0.001	3	109.5203	0.001	3	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-3:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CC[5a]O)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CC[5a]O)(CH3)	109.4690	0.026	3	109.4690	0.001	3	109.4690	0.001	3	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(NC[6]2)(H)3	H(CHHN)	N(C[6]C[6]N[6])2(CH3)	C(NC[6]2)(H)3	H(CHHN)	N(C[6]C[6]N[6])2(CH3)	109.4708	0.048	38	109.4708	0.002	38	109.4708	0.002	38	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C[6a]-3:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)	109.4504	0.053	17	109.4504	0.003	17	109.4505	0.002	22	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C[6a]-3:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6]N[6]S[6])(C[6a]C[6a]2)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6]N[6]S[6])(C[6a]C[6a]2)(CH3)	109.4506	0.040	5	109.4506	0.002	5	109.4505	0.002	22	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NCoC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NCoC)(CH3)	109.4339	0.099	10	109.4339	0.010	10	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NIrC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NIrC)(CH3)	109.4733	0.022	3	109.4733	0.000	3	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NMnC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NMnC)(CH3)	109.5240	0.055	3	109.5240	0.003	3	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NPdC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NPdC)(CH3)	109.5230	0.020	3	109.5230	0.000	3	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NReC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NReC)(CH3)	109.4980	0.096	6	109.4980	0.009	6	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NZnC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NZnC)(CH3)	109.4580	0.049	3	109.4580	0.002	3	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]N[6]2)(NC[6]C)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]N[6]2)(NC[6]C)(CH3)	109.4515	0.016	2	109.4515	0.000	2	109.4722	0.006	30	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:B-3:C-4:	C(NC[6a]B)(H)3	H(CHHN)	N(C[6a]C[6a]2)(BClFe)(CH3)	C(NC[6a]B)(H)3	H(CHHN)	N(C[6a]C[6a]2)(BClFe)(CH3)	110.8016	1.251	5	110.8016	1.566	5	110.8016	1.566	5	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:B[5]-3:C-4:	C(NC[6a]B[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CH3)	C(NC[6a]B[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(B[5]O[5]2)(CH3)	109.4877	0.025	3	109.4877	0.001	3	109.4877	0.001	3	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[4]O)(CH3)	109.4927	0.055	3	109.4927	0.003	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[3]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[3]O)(CH3)	109.4527	0.010	3	109.4527	0.000	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[3x6]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[3x6]O)(CH3)	109.4465	0.027	4	109.4465	0.001	4	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5,5]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5,5]O)(CH3)	109.4740	0.000	1	109.4740	0.000	1	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]C)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]C)(CH3)	109.4573	0.011	3	109.4573	0.000	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]H)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]H)(CH3)	109.4687	0.121	3	109.4687	0.015	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]O)(CH3)	109.4758	0.105	29	109.4758	0.011	29	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5a]O)(CH3)	109.3860	0.343	22	109.3860	0.118	22	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5a]S)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5a]S)(CH3)	109.4810	0.010	2	109.4810	0.000	2	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6]O)(CH3)	109.4818	0.043	16	109.4818	0.002	16	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	110.1125	1.612	17	110.1125	2.599	17	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]C[5])(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]C[5])(CH3)	109.4537	0.016	3	109.4537	0.000	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	109.5208	0.485	182	109.5208	0.235	182	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]S)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]S)(CH3)	109.4803	0.025	6	109.4803	0.001	6	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CFe2)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CFe2)(CH3)	109.4540	0.029	3	109.4540	0.001	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CFeC)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CFeC)(CH3)	109.4729	0.038	12	109.4729	0.001	12	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CIrN)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CIrN)(CH3)	109.4872	0.044	13	109.4872	0.002	13	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CIrO)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CIrO)(CH3)	109.4697	0.174	3	109.4697	0.030	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CMgO)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CMgO)(CH3)	109.4793	0.032	3	109.4793	0.001	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CPdO)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CPdO)(CH3)	109.4633	0.021	3	109.4633	0.000	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRhN)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRhN)(CH3)	109.4642	0.040	6	109.4642	0.002	6	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRhO)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRhO)(CH3)	109.4617	0.013	3	109.4617	0.000	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRuH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRuH)(CH3)	109.4810	0.011	2	109.4810	0.000	2	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CH3)	109.4484	0.065	5	109.4484	0.004	5	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CC[6a]O)(CH3)	109.4670	0.009	3	109.4670	0.000	3	109.5233	0.269	350	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[5]-3:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[5]C[5]2)(CH3)	109.4377	0.066	3	109.4377	0.004	3	109.4377	0.004	3	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-3:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6]C[6]2)(CH3)	109.4855	0.061	4	109.4855	0.004	4	109.4729	0.002	7	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-3:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(CH3)	109.4560	0.029	3	109.4560	0.001	3	109.4729	0.002	7	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CH3)	109.4632	0.019	6	109.4632	0.000	6	109.4843	0.218	507	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CH3)	109.4767	0.015	6	109.4767	0.000	6	109.4843	0.218	507	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CH3)	109.5726	0.911	41	109.5726	0.830	41	109.4843	0.218	507	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]2)2(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]2)2(CH3)	109.2587	1.160	36	109.2587	1.345	36	109.4843	0.218	507	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)	109.5137	0.322	227	109.5137	0.103	227	109.4843	0.218	507	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])2(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])2(CH3)	109.4737	0.153	191	109.4737	0.023	191	109.4843	0.218	507	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NCuC)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NCuC)(CH3)	109.4977	0.019	3	109.4977	0.000	3	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NFeC)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NFeC)(CH3)	109.4693	0.037	3	109.4693	0.001	3	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NNiC)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NNiC)(CH3)	109.4945	0.008	2	109.4945	0.000	2	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NPdC)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NPdC)(CH3)	109.4487	0.043	3	109.4487	0.002	3	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NPdO)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NPdO)(CH3)	109.4510	0.045	6	109.4510	0.002	6	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NRhO)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NRhO)(CH3)	109.4802	0.037	6	109.4802	0.001	6	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NTiC)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NTiC)(CH3)	109.4587	0.039	3	109.4587	0.002	3	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(NC[6a]C)(CH3)	109.4829	0.034	7	109.4829	0.001	7	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]N[6a]2)(NC[6a]C)(CH3)	109.4979	0.053	10	109.4979	0.003	10	109.4781	0.002	43	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N[6a]-3:C-4:	C(NC[6a]N[6a])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(N[6a]C[6a]2)(CH3)	C(NC[6a]N[6a])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(N[6a]C[6a]2)(CH3)	109.4903	0.022	3	109.4903	0.000	3	109.4903	0.000	3	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-3:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PC[6a]N)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PC[6a]N)(CH3)	109.4814	0.027	5	109.4814	0.001	5	109.4814	0.001	5	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:P-3:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]Cl)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]Cl)2(CH3)	109.4833	0.031	3	109.4833	0.001	3	109.4706	0.001	9	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:P-3:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]N)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]N)2(CH3)	109.4642	0.031	6	109.4642	0.001	6	109.4706	0.001	9	109.4992	0.221	1133	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[3,5,5]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[3,5,5]O)(CH3)(H)	109.4547	0.049	3	109.4547	0.002	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[3]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[3]O)(CH3)(H)	109.4016	0.132	11	109.4016	0.017	11	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[4]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[4]O)(CH3)(H)	109.4565	0.032	11	109.4565	0.001	11	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5,5]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5,5]O)(CH3)(H)	109.4308	0.023	4	109.4308	0.001	4	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5,6]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5,6]O)(CH3)(H)	109.4675	0.022	12	109.4675	0.000	12	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5]O)(CH3)(H)	109.7253	0.729	43	109.7253	0.532	43	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5]S)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5]S)(CH3)(H)	108.8010	2.026	3	108.8010	4.104	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5a]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5a]O)(CH3)(H)	109.4819	0.035	16	109.4819	0.001	16	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6]C)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6]C)(CH3)(H)	108.6314	3.804	9	108.6314	14.469	9	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6]H)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6]H)(CH3)(H)	112.0035	1.997	8	112.0035	3.988	8	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6]N)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6]N)(CH3)(H)	109.4780	0.033	4	109.4780	0.001	4	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6]O)(CH3)(H)	109.4711	0.043	81	109.4711	0.002	81	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6]S)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6]S)(CH3)(H)	109.4732	0.028	19	109.4732	0.001	19	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]Fe)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]Fe)(CH3)(H)	109.4440	0.308	3	109.4440	0.095	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]H)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]H)(CH3)(H)	109.4697	0.038	3	109.4697	0.001	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]N)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]N)(CH3)(H)	110.1150	1.616	3	110.1150	2.612	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(H)	109.4776	1.450	135	109.4776	2.104	135	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]S)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]S)(CH3)(H)	109.6536	0.853	19	109.6536	0.728	19	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CN[5]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CN[5]O)(CH3)(H)	109.4790	0.026	3	109.4790	0.001	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CN[5]S)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CN[5]S)(CH3)(H)	109.4672	0.022	6	109.4672	0.000	6	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CN[5a]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CN[5a]O)(CH3)(H)	109.4830	0.025	3	109.4830	0.001	3	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CN[6]O)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CN[6]O)(CH3)(H)	109.4759	0.030	9	109.4759	0.001	9	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CN[6]S)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CN[6]S)(CH3)(H)	109.4779	0.145	8	109.4779	0.021	8	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CPdN)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CPdN)(CH3)(H)	109.4380	0.033	5	109.4380	0.001	5	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CRuH)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CRuH)(CH3)(H)	109.4528	0.044	6	109.4528	0.002	6	109.5337	1.261	427	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-1:	C(NCO)(H)3	H(CHHN)	N(CC[5a]H)(CH3)(O)	C(NCO)(H)3	H(CHHN)	N(CC[5a]H)(CH3)(O)	109.4775	0.047	2	109.4775	0.002	2	109.4708	0.002	5	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-1:	C(NCO)(H)3	H(CHHN)	N(CC[6a]2)(CH3)(O)	C(NCO)(H)3	H(CHHN)	N(CC[6a]2)(CH3)(O)	109.4663	0.051	3	109.4663	0.003	3	109.4708	0.002	5	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(NC[4a]H)(H)3	H(CHHN)	N(C[4a]C[4a]2)(CH3)(H)	C(NC[4a]H)(H)3	H(CHHN)	N(C[4a]C[4a]2)(CH3)(H)	109.4838	0.044	4	109.4838	0.002	4	109.4838	0.002	4	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(H)3	H(CHHN)	N(C[5]C[5]2)(CH3)(H)	C(NC[5]H)(H)3	H(CHHN)	N(C[5]C[5]2)(CH3)(H)	109.4803	0.034	3	109.4803	0.001	3	109.4609	0.001	15	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)(H)	C(NC[5]H)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)(H)	109.4447	0.034	7	109.4447	0.001	7	109.4609	0.001	15	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CH3)(H)	C(NC[5]H)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CH3)(H)	109.4718	0.031	5	109.4718	0.001	5	109.4609	0.001	15	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:O-1:	C(NC[5]O)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5])(CH3)(O)	C(NC[5]O)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5])(CH3)(O)	109.4803	0.024	3	109.4803	0.001	3	109.4803	0.001	3	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)(H)	109.4553	0.229	3	109.4553	0.053	3	110.2490	3.506	20	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)(H)	109.4670	0.017	6	109.4670	0.000	6	110.2490	3.506	20	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(H)	110.5580	2.090	3	110.5580	4.368	3	110.2490	3.506	20	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]O[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]O[5a])(CH3)(H)	113.5940	2.769	3	113.5940	7.670	3	110.2490	3.506	20	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)(H)	109.4714	0.022	5	109.4714	0.000	5	110.2490	3.506	20	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[5,6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[5,6]N[6])(CH3)(H)	109.5170	0.037	2	109.5170	0.001	2	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6,6a]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6,6a]N[6])(CH3)(H)	109.4790	0.000	1	109.4790	0.000	1	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6,6a]O[6])(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6,6a]O[6])(CH3)(H)	109.4015	0.040	2	109.4015	0.002	2	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)(H)	109.5014	0.892	29	109.5014	0.796	29	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(H)	109.4698	0.035	44	109.4698	0.001	44	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]O[6])(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]O[6])(CH3)(H)	109.4678	0.033	53	109.4678	0.001	53	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]N[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]N[6]2)(CH3)(H)	109.4897	0.038	3	109.4897	0.001	3	109.4760	0.169	134	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CH3)(H)	109.5320	3.015	7	109.5320	9.092	7	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[5,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[5,6a]N[6a])(CH3)(H)	109.2438	0.431	6	109.2438	0.186	6	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(CH3)(H)	109.4574	0.035	9	109.4574	0.001	9	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]2)(CH3)(H)	109.4685	0.008	2	109.4685	0.000	2	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]C[6a])(CH3)(H)	109.4693	0.027	3	109.4693	0.001	3	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)(H)	107.2663	4.504	3	107.2663	20.286	3	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	109.4833	0.030	3	109.4833	0.001	3	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a,6a]N[6a])(CH3)(H)	109.4633	0.047	6	109.4633	0.002	6	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(H)	109.6166	0.877	205	109.6166	0.769	205	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(H)	109.4466	0.508	24	109.4466	0.258	24	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]O[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]O[6a])(CH3)(H)	109.4678	0.029	6	109.4678	0.001	6	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]N[5a,6a]N[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]N[5a,6a]N[6a])(CH3)(H)	111.1503	2.293	3	111.1503	5.259	3	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)(H)	109.4704	0.022	14	109.4704	0.000	14	109.5624	1.017	291	109.5483	1.038	899	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CC[5]O)(CH3)(NC)	C(NCN)(H)3	H(CHHN)	N(CC[5]O)(CH3)(NC)	109.4580	0.019	8	109.4580	0.000	8	109.4724	0.031	33	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(NC)	109.4770	0.204	25	109.4770	0.042	25	109.4724	0.031	33	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[4]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[4]O)(CH3)(OC)	109.4540	0.045	5	109.4540	0.002	5	109.4710	0.945	26	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[5]O)(CH3)(OC)	109.4781	0.248	8	109.4781	0.061	8	109.4710	0.945	26	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[6]H)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[6]H)(CH3)(OC)	109.4877	0.033	3	109.4877	0.001	3	109.4710	0.945	26	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[6]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[6]O)(CH3)(OC)	109.4817	0.015	3	109.4817	0.000	3	109.4710	0.945	26	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(OC)	109.4673	0.025	4	109.4673	0.001	4	109.4710	0.945	26	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[6a]S)(CH3)(OIr)	C(NCO)(H)3	H(CHHN)	N(CC[6a]S)(CH3)(OIr)	109.4577	3.405	3	109.4577	11.592	3	109.4710	0.945	26	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:N-2:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)(NC)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)(NC)	109.4865	0.065	10	109.4865	0.004	10	109.4865	0.004	10	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:O-2:	C(NC[5]O)(H)3	H(CHHN)	N(C[5]C[5]O[5])(CH3)(OC)	C(NC[5]O)(H)3	H(CHHN)	N(C[5]C[5]O[5])(CH3)(OC)	109.4675	0.058	6	109.4675	0.003	6	109.4675	0.003	6	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:N-2:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NC)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NC)	109.4672	0.034	16	109.4672	0.001	16	109.3226	0.328	20	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:N-2:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NN)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NN)	108.7445	1.232	4	108.7445	1.517	4	109.3226	0.328	20	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:N-2:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(NC)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(NC)	109.4705	0.043	12	109.4705	0.002	12	109.4705	0.002	12	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:O-2:	C(NC[6]O)(H)3	H(CHHN)	N(C[6]N[6]2)(CH3)(OMo)	C(NC[6]O)(H)3	H(CHHN)	N(C[6]N[6]2)(CH3)(OMo)	108.7366	4.616	11	108.7366	21.310	11	108.7366	21.310	11	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-2:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CN)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CN)	109.4761	0.030	13	109.4761	0.001	13	109.4761	0.001	13	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NC)	109.9477	0.854	8	109.9477	0.730	8	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NIr)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NIr)	109.4560	0.035	3	109.4560	0.001	3	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NMo)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NMo)	109.3933	0.306	3	109.3933	0.094	3	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NN)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NN)	109.6862	0.688	5	109.6862	0.473	5	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NO)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NO)	109.4727	0.021	6	109.4727	0.000	6	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NTi)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NTi)	109.4135	0.121	6	109.4135	0.015	6	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(NC)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(NC)	109.4742	0.033	28	109.4742	0.001	28	109.5450	0.156	59	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:S-2:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(SC)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(SC)	109.4783	0.027	3	109.4783	0.001	3	109.4840	0.001	4	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:S-2:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(SS)	109.5010	0.000	1	109.5010	0.000	1	109.4840	0.001	4	109.4381	1.345	194	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:Cl-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(Cl)(H)2	H(CClHN)	N(C[6a]C[6a]2)(CClHH)(CCO)	C(NC[6a]C)(Cl)(H)2	H(CClHN)	N(C[6a]C[6a]2)(CClHH)(CCO)	108.4390	0.007	2	108.4390	0.000	2	108.4390	0.000	2	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	As-3:C-4:C-3:	C(NAsC)(H)3	H(CHHN)	N(AsClC)(CH3)(CNO)	C(NAsC)(H)3	H(CHHN)	N(AsClC)(CH3)(CNO)	109.4705	0.026	4	109.4705	0.001	4	109.4705	0.001	4	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[5a]O)(CH3)(CHH)	C(NCC)(H)3	H(CHHN)	N(CC[5a]O)(CH3)(CHH)	113.2983	9.051	3	113.2983	81.921	3	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(CCO)	109.4702	0.032	8	109.4702	0.001	8	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(CNO)	109.5017	0.057	3	109.5017	0.003	3	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(COO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(COO)	109.4848	0.052	6	109.4848	0.003	6	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(CCO)	109.4543	0.017	3	109.4543	0.000	3	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]S)(CH3)(CCH)	C(NCC)(H)3	H(CHHN)	N(CC[6a]S)(CH3)(CCH)	109.8720	0.729	3	109.8720	0.531	3	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CSeN)(CH3)(CHH)	C(NCC)(H)3	H(CHHN)	N(CSeN)(CH3)(CHH)	111.8623	3.190	3	111.8623	10.178	3	110.1599	8.326	29	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CPdN)(CH3)(NCH)	C(NCN)(H)3	H(CHHN)	N(CPdN)(CH3)(NCH)	109.4777	0.011	3	109.4777	0.000	3	109.4777	0.000	3	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-3:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)(COO)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)(COO)	109.4577	0.024	6	109.4577	0.001	6	109.4577	0.001	6	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]S[5a])(CH3)(CHH)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]S[5a])(CH3)(CHH)	109.4317	0.023	3	109.4317	0.001	3	109.2134	0.238	9	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)(COO)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)(COO)	109.1043	0.581	6	109.1043	0.338	6	109.2134	0.238	9	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NHH)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NHH)	109.4707	0.024	3	109.4707	0.001	3	109.4733	0.000	6	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)(NOO)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)(NOO)	109.4760	0.013	3	109.4760	0.000	3	109.4733	0.000	6	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:N-3:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)(NOO)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)(NOO)	106.9924	3.487	9	106.9924	12.161	9	107.4440	10.738	11	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:N-3:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(NOO)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(NOO)	109.4760	0.025	2	109.4760	0.001	2	107.4440	10.738	11	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	109.9833	0.537	3	109.9833	0.288	3	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCH)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCH)	109.4619	0.019	12	109.4619	0.000	12	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCN)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCN)	109.4910	0.026	3	109.4910	0.001	3	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCO)	109.5652	0.834	260	109.5652	0.696	260	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCS)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CCS)	109.4810	0.014	5	109.4810	0.000	5	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CHH)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CHH)	110.9747	4.733	12	110.9747	22.399	12	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CHN)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CHN)	109.4705	0.047	13	109.4705	0.002	13	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CHO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CHO)	110.5434	1.876	11	110.5434	3.520	11	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNN)	111.6693	3.034	36	111.6693	9.207	36	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNO)	109.4691	0.040	114	109.4691	0.002	114	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNS)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNS)	109.3872	0.407	38	109.3872	0.166	38	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(COO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(COO)	109.4756	0.031	11	109.4756	0.001	11	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(COS)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(COS)	109.4681	0.028	20	109.4681	0.001	20	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CSS)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CSS)	109.4503	0.040	11	109.4503	0.002	11	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(CCO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(CCO)	109.4740	0.000	1	109.4740	0.000	1	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)(CNO)	109.4783	0.031	3	109.4783	0.001	3	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)(COO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)(COO)	109.4850	0.031	8	109.4850	0.001	8	109.7054	1.745	561	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NOO)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NOO)	108.6652	1.674	15	108.6652	2.804	15	109.0289	1.682	27	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(NHH)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(NHH)	109.4797	0.022	8	109.4797	0.000	8	109.0289	1.682	27	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(NOO)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)(NOO)	109.4908	0.024	4	109.4908	0.001	4	109.0289	1.682	27	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-3:	C(NCN)(H)3	H(CHHN)	N(NFeC)(CH3)(CHO)	C(NCN)(H)3	H(CHHN)	N(NFeC)(CH3)(CHO)	109.4593	0.018	3	109.4593	0.000	3	108.8213	7.094	9	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-3:	C(NCN)(H)3	H(CHHN)	N(NPdH)(CH3)(CNS)	C(NCN)(H)3	H(CHHN)	N(NPdH)(CH3)(CNS)	109.4357	0.028	3	109.4357	0.001	3	108.8213	7.094	9	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-3:	C(NCN)(H)3	H(CHHN)	N(NTcC)(CH3)(CSS)	C(NCN)(H)3	H(CHHN)	N(NTcC)(CH3)(CSS)	107.5690	4.984	3	107.5690	24.845	3	108.8213	7.094	9	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-3:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2)(CH3)(CNO)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2)(CH3)(CNO)	110.3693	1.626	3	110.3693	2.644	3	110.3693	2.644	3	109.6347	2.260	670	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BB[4]N)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BB[4]N)(CH3)2	109.4652	0.027	6	109.4652	0.001	6	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BBrB)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BBrB)(CH3)2	109.4744	0.031	10	109.4744	0.001	10	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[3a]N)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[3a]N)(CH3)2	109.4699	0.039	35	109.4699	0.002	35	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[5]2)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[5]2)(CH3)2	109.4733	0.031	4	109.4733	0.001	4	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[5]B)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[5]B)(CH3)2	109.4803	0.039	22	109.4803	0.002	22	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[5]C)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[5]C)(CH3)2	109.4702	0.040	37	109.4702	0.002	37	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[5]N)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[5]N)(CH3)2	109.4733	0.030	8	109.4733	0.001	8	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[5]Pt)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[5]Pt)(CH3)2	109.4430	0.060	5	109.4430	0.004	5	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[6]C)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[6]C)(CH3)2	109.4669	0.034	8	109.4669	0.001	8	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[6]N)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[6]N)(CH3)2	109.4816	0.033	7	109.4816	0.001	7	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[6]Pt)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[6]Pt)(CH3)2	109.4491	0.058	18	109.4491	0.003	18	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[6a]B)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[6a]B)(CH3)2	109.4709	0.032	7	109.4709	0.001	7	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BC[6a]N)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BC[6a]N)(CH3)2	109.4793	0.027	22	109.4793	0.001	22	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BOsH)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BOsH)(CH3)2	109.4558	0.031	6	109.4558	0.001	6	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BPtB)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BPtB)(CH3)2	109.4838	0.047	12	109.4838	0.002	12	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BPtC)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BPtC)(CH3)2	109.4460	0.037	5	109.4460	0.001	5	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(NBC)(H)3	H(CHHN)	N(BRuH)(CH3)2	C(NBC)(H)3	H(CHHN)	N(BRuH)(CH3)2	109.4682	0.034	5	109.4682	0.001	5	109.4700	0.002	217	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B-3:C-4:P-4:	C(NBP)(H)3	H(CHHN)	N(BC[6a]2)(CH3)(PC3)	C(NBP)(H)3	H(CHHN)	N(BC[6a]2)(CH3)(PC3)	109.4943	0.041	3	109.4943	0.002	3	109.4943	0.002	3	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(H)3	H(CHHN)	N(B[5]B[5]N[5])(CH3)2	C(NB[5]C)(H)3	H(CHHN)	N(B[5]B[5]N[5])(CH3)2	109.4766	0.045	19	109.4766	0.002	19	109.4731	0.040	31	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(H)3	H(CHHN)	N(B[5]C[5]N[5])(CH3)2	C(NB[5]C)(H)3	H(CHHN)	N(B[5]C[5]N[5])(CH3)2	109.4676	0.326	12	109.4676	0.106	12	109.4731	0.040	31	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6,6]-3:C-4:C-4:	C(NB[6,6]C)(H)3	H(CHHN)	N(B[6,6]B[6,6]C[3x6])(CH3)2	C(NB[6,6]C)(H)3	H(CHHN)	N(B[6,6]B[6,6]C[3x6])(CH3)2	109.4849	0.042	19	109.4849	0.002	19	109.4849	0.002	19	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6,6]-3:P-4:C-4:	C(NB[6,6]P)(H)3	H(CHHN)	N(B[6,6]C[6,6]2)(PC[6a]3)(CH3)	C(NB[6,6]P)(H)3	H(CHHN)	N(B[6,6]C[6,6]2)(PC[6a]3)(CH3)	109.4860	0.017	3	109.4860	0.000	3	109.4860	0.000	3	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6]-3:C-4:C-4:	C(NB[6]C)(H)3	H(CHHN)	N(B[6]B[6]N[6])(CH3)2	C(NB[6]C)(H)3	H(CHHN)	N(B[6]B[6]N[6])(CH3)2	109.4683	0.019	6	109.4683	0.000	6	109.4731	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6]-3:C-4:C-4:	C(NB[6]C)(H)3	H(CHHN)	N(B[6]C[5a,6]B[6])(CH3)2	C(NB[6]C)(H)3	H(CHHN)	N(B[6]C[5a,6]B[6])(CH3)2	109.4798	0.027	5	109.4798	0.001	5	109.4731	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6]-3:C-4:C-4:	C(NB[6]C)(H)3	H(CHHN)	N(B[6]N[6,6]B[6])(CH3)2	C(NB[6]C)(H)3	H(CHHN)	N(B[6]N[6,6]B[6])(CH3)2	109.4738	0.032	5	109.4738	0.001	5	109.4731	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6]-3:C-4:C-4:	C(NB[6]C)(H)3	H(CHHN)	N(B[6]N[6,6a]B[6])(CH3)2	C(NB[6]C)(H)3	H(CHHN)	N(B[6]N[6,6a]B[6])(CH3)2	109.4714	0.049	5	109.4714	0.002	5	109.4731	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6a]-3:C-4:C-4:	C(NB[6a]C)(H)3	H(CHHN)	N(B[6a]C[6a]N[6a])(CH3)2	C(NB[6a]C)(H)3	H(CHHN)	N(B[6a]C[6a]N[6a])(CH3)2	109.4806	0.035	7	109.4806	0.001	7	109.4773	0.001	39	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6a]-3:C-4:C-4:	C(NB[6a]C)(H)3	H(CHHN)	N(B[6a]N[6a]2)(CH3)2	C(NB[6a]C)(H)3	H(CHHN)	N(B[6a]N[6a]2)(CH3)2	109.4766	0.027	32	109.4766	0.001	32	109.4773	0.001	39	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[3]O)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[3]O)(CCCH)(CH3)	109.4666	0.053	8	109.4666	0.003	8	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[3]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[3]O)(CH3)2	109.4748	0.030	5	109.4748	0.001	5	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5,6]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5,6]O)(CH3)2	109.4686	0.024	5	109.4686	0.001	5	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5,6]S)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5,6]S)(CH3)2	109.4771	0.067	15	109.4771	0.005	15	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]C)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]C)(CH3)2	109.4732	0.047	36	109.4732	0.002	36	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]H)(CH3)2	109.4729	0.037	59	109.4729	0.001	59	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CCCH)(CH3)	109.4655	0.023	6	109.4655	0.001	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CCHH)(CH3)	109.5117	0.512	6	109.5117	0.262	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CH3)2	109.4557	2.285	19	109.4557	5.222	19	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CHHS)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CHHS)(CH3)	109.4487	0.031	6	109.4487	0.001	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CSiHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]O)(CSiHH)(CH3)	109.4725	0.026	11	109.4725	0.001	11	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]S)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]S)(CH3)2	109.4640	0.051	23	109.4640	0.003	23	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5a]H)(CH3)2	109.4770	0.028	25	109.4770	0.001	25	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]O)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5a]O)(CCHH)(CH3)	109.4743	0.024	13	109.4743	0.001	13	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5a]O)(CH3)2	109.4782	0.048	35	109.4782	0.002	35	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]W)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5a]W)(CH3)2	109.4955	0.025	8	109.4955	0.001	8	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6]H)(CH3)2	109.4754	0.041	19	109.4754	0.002	19	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]N)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6]N)(CH3)2	109.4881	0.038	7	109.4881	0.001	7	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6]O)(CH3)2	109.7800	1.358	23	109.7800	1.845	23	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]O)(CHHN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6]O)(CHHN)(CH3)	109.4752	0.013	5	109.4752	0.000	5	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]B)(CC3)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]B)(CC3)(CH3)	109.4767	0.012	3	109.4767	0.000	3	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)2	109.4014	0.963	32	109.4014	0.927	32	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]Cr)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]Cr)(CH3)2	109.4971	0.038	15	109.4971	0.001	15	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]H)(CH3)2	109.4448	0.037	5	109.4448	0.001	5	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CCCH)(CH3)	109.4686	0.022	20	109.4686	0.000	20	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CCHH)(CH3)	109.4330	0.012	3	109.4330	0.000	3	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CH3)2	109.4752	0.025	15	109.4752	0.001	15	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CC3)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CC3)(CH3)	109.6757	1.225	6	109.6757	1.501	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CCCH)(CH3)	109.4954	0.032	8	109.4954	0.001	8	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CCHH)(CH3)	109.4618	0.043	25	109.4618	0.002	25	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]O)(CH3)2	109.6171	1.304	176	109.6171	1.701	176	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]P)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]P)(CH3)2	110.8393	3.753	4	110.8393	14.085	4	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]S)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]S)(CH3)2	109.4722	0.023	22	109.4722	0.001	22	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CClH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CClH)(CH3)2	109.4800	0.022	4	109.4800	0.001	4	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CCrC)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CCrC)(CH3)2	109.4963	0.044	3	109.4963	0.002	3	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CCrS)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CCrS)(CH3)2	107.5216	3.028	12	107.5216	9.169	12	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CFeC)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CFeC)(CH3)2	109.4723	0.044	8	109.4723	0.002	8	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CFeH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CFeH)(CH3)2	109.4630	0.185	11	109.4630	0.034	11	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CFeN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CFeN)(CH3)2	109.4904	0.049	5	109.4904	0.002	5	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CMoO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CMoO)(CH3)2	109.5002	0.084	6	109.5002	0.007	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CMoS)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CMoS)(CH3)2	109.4794	0.048	9	109.4794	0.002	9	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[5]N)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[5]N)(CH3)2	109.4751	0.044	8	109.4751	0.002	8	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[5]N[6])(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[5]N[6])(CH3)2	109.4660	0.024	6	109.4660	0.001	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[5]S)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[5]S)(CH3)2	109.4542	0.023	5	109.4542	0.001	5	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[5a]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[5a]O)(CH3)2	109.4814	0.030	13	109.4814	0.001	13	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[6,6]N)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[6,6]N)(CH3)2	109.4705	0.142	27	109.4705	0.020	27	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[6]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[6]O)(CH3)2	109.4809	0.019	10	109.4809	0.000	10	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CPdH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CPdH)(CH3)2	109.4967	0.028	4	109.4967	0.001	4	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CPdS)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CPdS)(CH3)2	109.4600	0.037	6	109.4600	0.001	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSeN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSeN)(CH3)2	109.4706	0.028	25	109.4706	0.001	25	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSeO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSeO)(CH3)2	109.4688	0.026	6	109.4688	0.001	6	109.4894	0.807	836	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[5a]C[6])(SC[6a]OO)(CH3)	109.4990	0.029	3	109.4990	0.001	3	109.4749	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[5])(SC[6a]OO)(CH3)	109.4705	0.031	6	109.4705	0.001	6	109.4749	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6])(SCOO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6])(SCOO)(CH3)	109.4697	0.022	3	109.4697	0.001	3	109.4749	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	109.4830	0.019	7	109.4830	0.000	7	109.4749	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CN[5]C)(SCOO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CN[5]C)(SCOO)(CH3)	109.4310	0.010	2	109.4310	0.000	2	109.4749	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(H)3	H(CHHN)	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(H)3	H(CHHN)	N(C[3]C[3]2)(CCHH)(CH3)	109.4818	0.018	6	109.4818	0.000	6	109.4772	0.001	24	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(H)3	H(CHHN)	N(C[3]C[3]2)(CH3)2	C(NC[3]C)(H)3	H(CHHN)	N(C[3]C[3]2)(CH3)2	109.4757	0.032	15	109.4757	0.001	15	109.4772	0.001	24	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(H)3	H(CHHN)	N(C[3]Nb[3]N[3])(CH3)2	C(NC[3]C)(H)3	H(CHHN)	N(C[3]Nb[3]N[3])(CH3)2	109.4757	0.021	3	109.4757	0.000	3	109.4772	0.001	24	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4,5]C[4])(CH3)2	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4,5]C[4])(CH3)2	109.4952	0.045	6	109.4952	0.002	6	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4]2)(CH3)2	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4]2)(CH3)2	109.7892	1.184	6	109.7892	1.402	6	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]Ge[4,5]C[4])(CH3)2	C(NC[4]C)(H)3	H(CHHN)	N(C[4]Ge[4,5]C[4])(CH3)2	109.4493	0.044	3	109.4493	0.002	3	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]N[4]2)(CH3)2	C(NC[4]C)(H)3	H(CHHN)	N(C[4]N[4]2)(CH3)2	109.4647	0.038	39	109.4647	0.001	39	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]S[4]2)(CCHH)(CH3)	C(NC[4]C)(H)3	H(CHHN)	N(C[4]S[4]2)(CCHH)(CH3)	109.4744	0.057	8	109.4744	0.003	8	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]S[4]2)(CC[6a]HH)(CH3)	C(NC[4]C)(H)3	H(CHHN)	N(C[4]S[4]2)(CC[6a]HH)(CH3)	109.4735	0.023	6	109.4735	0.001	6	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]S[4]2)(CH3)2	C(NC[4]C)(H)3	H(CHHN)	N(C[4]S[4]2)(CH3)2	109.4672	0.019	6	109.4672	0.000	6	109.4948	0.105	74	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4a]-3:C-4:C-4:	C(NC[4a]C)(H)3	H(CHHN)	N(C[4a]C[4a]2)(CCHH)(CH3)	C(NC[4a]C)(H)3	H(CHHN)	N(C[4a]C[4a]2)(CCHH)(CH3)	109.4670	0.041	3	109.4670	0.002	3	109.6537	2.002	38	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4a]-3:C-4:C-4:	C(NC[4a]C)(H)3	H(CHHN)	N(C[4a]C[4a]2)(CH3)2	C(NC[4a]C)(H)3	H(CHHN)	N(C[4a]C[4a]2)(CH3)2	109.6697	1.475	35	109.6697	2.176	35	109.6537	2.002	38	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[4,5]C[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[4,5]C[5])(CH3)2	109.4402	0.030	5	109.4402	0.001	5	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5])(CH3)2	109.4731	0.039	26	109.4731	0.002	26	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CH3)2	109.4709	0.031	41	109.4709	0.001	41	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CIrHH)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CIrHH)(CH3)	109.4385	0.035	2	109.4385	0.001	2	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CRuHH)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CRuHH)(CH3)	109.4830	0.043	12	109.4830	0.002	12	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]N[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]N[5])(CH3)2	109.4782	0.021	27	109.4782	0.000	27	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]O[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]O[5])(CH3)2	109.4680	0.028	18	109.4680	0.001	18	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]S[5])(CC[6a]HH)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]S[5])(CC[6a]HH)(CH3)	110.7633	6.390	6	110.7633	40.831	6	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5,5a]N[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5,5a]N[5])(CH3)2	109.4786	0.020	5	109.4786	0.000	5	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)2	109.4683	0.037	26	109.4683	0.001	26	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]O[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]O[5])(CH3)2	109.4797	0.046	40	109.4797	0.002	40	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]P[5])(CCHH)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]P[5])(CCHH)(CH3)	109.4940	0.042	2	109.4940	0.002	2	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]P[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]P[5])(CH3)2	109.4811	0.035	32	109.4811	0.001	32	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CC[6a]HH)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CC[6a]HH)(CH3)	109.4734	0.038	9	109.4734	0.001	9	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CH3)2	109.4705	0.040	56	109.4705	0.002	56	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]S[5]2)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]S[5]2)(CH3)2	109.4720	0.042	6	109.4720	0.002	6	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]Se[5]N[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]Se[5]N[5])(CH3)2	109.4518	0.049	5	109.4518	0.002	5	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]Si[5]C[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]Si[5]C[5])(CH3)2	109.4755	0.037	12	109.4755	0.001	12	109.4968	0.652	330	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C[6]-4:C-4:	C(NC[5]C[6])(H)3	H(CHHN)	N(C[5]N[5]S[5])(C[6]C[6]2H)(CH3)	C(NC[5]C[6])(H)3	H(CHHN)	N(C[5]N[5]S[5])(C[6]C[6]2H)(CH3)	109.4510	0.068	2	109.4510	0.005	2	109.4510	0.005	2	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6]C[5])(SCOO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6]C[5])(SCOO)(CH3)	109.4797	0.037	3	109.4797	0.001	3	109.4718	0.001	23	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	109.4670	0.032	17	109.4670	0.001	17	109.4718	0.001	23	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]N[5])(SC[6a]OO)(CH3)	109.4910	0.021	3	109.4910	0.000	3	109.4718	0.001	23	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)2	109.4523	0.038	6	109.4523	0.001	6	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	109.4710	0.038	6	109.4710	0.001	6	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)2	109.4769	0.026	10	109.4769	0.001	10	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	109.4646	0.035	5	109.4646	0.001	5	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]S[5a])(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]S[5a])(CH3)2	109.4761	0.029	34	109.4761	0.001	34	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a,6]C[5a])(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a,6]C[5a])(CH3)2	109.4775	0.027	4	109.4775	0.001	4	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)2	109.4669	0.035	33	109.4669	0.001	33	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]O[5a])(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]O[5a])(CH3)2	109.4697	0.067	25	109.4697	0.004	25	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]S[5a])(CH3)2	109.4598	0.025	32	109.4598	0.001	32	109.4683	0.001	155	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(SCOO)(CH3)	109.4682	0.027	6	109.4682	0.001	6	109.2662	0.420	28	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	109.0626	0.884	14	109.0626	0.781	14	109.2662	0.420	28	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	109.4710	0.025	8	109.4710	0.001	8	109.2662	0.420	28	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6,6]-3:C-4:C-4:	C(NC[6,6]C)(H)3	H(CHHN)	N(C[6,6]C[3x6]C[6,6])(CH3)2	C(NC[6,6]C)(H)3	H(CHHN)	N(C[6,6]C[3x6]C[6,6])(CH3)2	109.4910	0.054	5	109.4910	0.003	5	109.4910	0.003	5	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5,6]C[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5,6]C[6])(CH3)2	109.4392	0.089	6	109.4392	0.008	6	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	104.6133	2.455	3	104.6133	6.029	3	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]N[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]N[6])(CH3)2	109.4642	0.041	5	109.4642	0.002	5	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6]C[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6]C[6])(CH3)2	109.5000	0.054	5	109.5000	0.003	5	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6a]C[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6a]C[6])(CH3)2	109.4847	0.036	3	109.4847	0.001	3	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CCHH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CCHH)(CH3)	109.4563	0.028	3	109.4563	0.001	3	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)2	109.5325	0.664	1859	109.5325	0.441	1859	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CC[6a]HH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CC[6a]HH)(CH3)	109.4803	0.016	6	109.4803	0.000	6	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CC[6a]IrO)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CC[6a]IrO)(CH3)	109.4853	0.066	10	109.4853	0.004	10	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)2	109.5099	0.587	58	109.5099	0.344	58	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CIrHH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CIrHH)(CH3)	109.5337	0.043	3	109.5337	0.002	3	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]O[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]O[6])(CH3)2	109.4674	0.024	5	109.4674	0.001	5	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[4,6]N[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[4,6]N[6])(CH3)2	110.0312	2.593	6	110.0312	6.723	6	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[6,6]N[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[6,6]N[6])(CH3)2	109.4620	0.044	5	109.4620	0.002	5	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[6]2)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[6]2)(CH3)2	109.6488	0.955	132	109.6488	0.913	132	109.5322	0.512	2109	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-4:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]N[6]2)(NC[6]CoC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]N[6]2)(NC[6]CoC)(CH3)	109.4257	0.043	3	109.4257	0.002	3	109.4257	0.002	3	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2)(PCrCC)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2)(PCrCC)(CH3)	109.4793	0.016	3	109.4793	0.000	3	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2)(PMoCC)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2)(PMoCC)(CH3)	109.4695	0.005	2	109.4695	0.000	2	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PCCW)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PCCW)(CH3)	109.4685	0.006	2	109.4685	0.000	2	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PC[6a]2Cu)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PC[6a]2Cu)(CH3)	109.4668	0.038	5	109.4668	0.001	5	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PC[6a]2Fe)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PC[6a]2Fe)(CH3)	109.4712	0.007	4	109.4712	0.000	4	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PC[6a]2W)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PC[6a]2W)(CH3)	109.4680	0.007	2	109.4680	0.000	2	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PCuCC)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PCuCC)(CH3)	109.4656	0.019	5	109.4656	0.000	5	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PFeCC)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PFeCC)(CH3)	109.4444	0.122	16	109.4444	0.015	16	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PMoCC)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]N[6])(PMoCC)(CH3)	109.4754	0.029	26	109.4754	0.001	26	109.4657	0.004	65	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:S-4:C-4:	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]N[6])(SC[6a]OO)(CH3)	109.4803	0.056	3	109.4803	0.003	3	109.4803	0.003	3	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:Si-4:C-4:	C(NC[6]Si)(H)3	H(CHHN)	N(C[6]C[6]N[6])(SiRuCC)(CH3)	C(NC[6]Si)(H)3	H(CHHN)	N(C[6]C[6]N[6])(SiRuCC)(CH3)	110.1445	2.303	47	110.1445	5.302	47	110.1445	5.302	47	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5a,6a]C[6a])(CH3)2	109.4950	0.030	4	109.4950	0.001	4	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3)	109.4565	0.043	2	109.4565	0.002	2	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(CH3)2	109.4661	0.035	30	109.4661	0.001	30	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)2	109.4796	0.040	10	109.4796	0.002	10	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	109.4700	0.043	5	109.4700	0.002	5	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)2	109.4753	1.299	433	109.4753	1.688	433	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCCH)(CH3)	109.4427	0.131	15	109.4427	0.017	15	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	109.6488	1.043	80	109.6488	1.087	80	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	109.4791	0.045	12	109.4791	0.002	12	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	109.4817	0.044	10	109.4817	0.002	10	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	109.4680	0.029	5	109.4680	0.001	5	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	109.4716	0.037	11	109.4716	0.001	11	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CGeHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CGeHH)(CH3)	109.4920	0.040	3	109.4920	0.002	3	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)2	109.6030	1.050	5446	109.6030	1.103	5446	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CN[5]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CN[5]HH)(CH3)	109.4953	0.028	3	109.4953	0.001	3	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRhHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRhHH)(CH3)	109.4540	0.031	2	109.4540	0.001	2	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	109.6758	0.650	10	109.6758	0.423	10	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(CH3)	109.4515	0.027	6	109.4515	0.001	6	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CH3)	108.1543	3.926	8	108.1543	15.411	8	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CH3)2	109.6270	1.101	81	109.6270	1.213	81	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	109.5205	2.188	6	109.5205	4.787	6	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	109.4775	0.036	13	109.4775	0.001	13	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[5a,6a]N[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[5a,6a]N[6a])(CH3)2	109.4776	0.026	5	109.4776	0.001	5	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CCHH)(CH3)	109.4650	0.027	5	109.4650	0.001	5	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CC[6a]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CC[6a]HH)(CH3)	109.4733	0.035	3	109.4733	0.001	3	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]N[6a]2)(CH3)2	109.4728	0.035	115	109.4728	0.001	115	109.5880	1.120	6323	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[4]-4:C-4:	C(NC[6a]C[4])(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[4]C[4]2H)(CH3)	C(NC[6a]C[4])(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[4]C[4]2H)(CH3)	109.5087	0.025	3	109.5087	0.001	3	109.5087	0.001	3	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(CH3)	109.4513	0.024	3	109.4513	0.001	3	109.4650	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	109.4420	0.077	4	109.4420	0.006	4	109.4650	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(CH3)	109.4797	0.008	3	109.4797	0.000	3	109.4650	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]N[6a]2)(C[6]C[6]2H)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]N[6a]2)(C[6]C[6]2H)(CH3)	109.4731	0.022	11	109.4731	0.000	11	109.4650	0.001	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PC[6a]2C)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PC[6a]2C)(CH3)	109.4740	0.067	4	109.4740	0.004	4	109.4660	0.001	87	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PCoCC)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PCoCC)(CH3)	109.4601	0.025	23	109.4601	0.001	23	109.4660	0.001	87	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PIrCC)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PIrCC)(CH3)	109.4609	0.026	10	109.4609	0.001	10	109.4660	0.001	87	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PNNO)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PNNO)(CH3)	109.4670	0.051	11	109.4670	0.003	11	109.4660	0.001	87	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PNiCC)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PNiCC)(CH3)	109.4709	0.018	24	109.4709	0.000	24	109.4660	0.001	87	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PPdNO)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PPdNO)(CH3)	109.4675	0.051	15	109.4675	0.003	15	109.4660	0.001	87	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	109.4768	0.019	5	109.4768	0.000	5	109.4957	0.322	35	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SCOO)(CH3)	109.1765	0.960	8	109.1765	0.922	8	109.4957	0.322	35	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	109.9973	0.651	6	109.9973	0.424	6	109.4957	0.322	35	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	109.4587	0.011	3	109.4587	0.000	3	109.4957	0.322	35	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]O[6a])(SC[6a]OO)(CH3)	109.4945	0.047	2	109.4945	0.002	2	109.4957	0.322	35	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]N[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]N[6a]2)(SCOO)(CH3)	109.4733	0.041	11	109.4733	0.002	11	109.4957	0.322	35	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	Ge[6]-3:C-4:C-4:	C(NGe[6]C)(H)3	H(CHHN)	N(Ge[6]N[6]2)(CH3)2	C(NGe[6]C)(H)3	H(CHHN)	N(Ge[6]N[6]2)(CH3)2	109.4690	0.020	4	109.4690	0.000	4	109.4690	0.000	4	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6]2)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[6]2)(CH3)2	109.4678	0.045	5	109.4678	0.002	5	109.4585	0.002	22	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCCH)(CH3)	109.4755	0.032	2	109.4755	0.001	2	109.4585	0.002	22	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCHH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCHH)(CH3)	109.4407	0.057	3	109.4407	0.003	3	109.4585	0.002	22	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CH3)2	109.4562	0.055	12	109.4562	0.003	12	109.4585	0.002	22	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-3:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5])(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5])(CH3)2	109.4666	0.033	5	109.4666	0.001	5	109.4630	0.002	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-3:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,6]2)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,6]2)(CH3)2	109.4712	0.047	10	109.4712	0.002	10	109.4630	0.002	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-3:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5]2)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5]2)(CH3)2	109.4463	0.038	6	109.4463	0.001	6	109.4630	0.002	21	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-3:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2)(CH3)2	109.4557	0.037	13	109.4557	0.001	13	109.4557	0.001	13	109.5582	0.888	10625	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	3:5:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:Si-5:C-4:	C(NC[6]Si)(H)3	H(CHHN)	N(C[6]C[6]N[6])(SiRuCCH)(CH3)	C(NC[6]Si)(H)3	H(CHHN)	N(C[6]C[6]N[6])(SiRuCCH)(CH3)	109.5128	0.045	5	109.5128	0.002	5	109.5128	0.002	5	109.5128	0.002	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:1:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(NOO)(H)3	H(CHHN)	N(CH3)(O)2	C(NOO)(H)3	H(CHHN)	N(CH3)(O)2	109.2904	1.603	532	109.2904	2.571	532	109.2904	2.571	532	109.2904	2.571	532	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:2:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:N-2:O-1:	C(NNO)(H)3	H(CHHN)	N(CH3)(NN)(O)	C(NNO)(H)3	H(CHHN)	N(CH3)(NN)(O)	107.2513	3.208	3	107.2513	10.293	3	107.2513	10.293	3	108.7298	3.804	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:2:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:O-2:O-1:	C(NOO)(H)3	H(CHHN)	N(CH3)(ONi)(O)	C(NOO)(H)3	H(CHHN)	N(CH3)(ONi)(O)	109.4690	0.051	6	109.4690	0.003	6	109.4690	0.003	6	108.7298	3.804	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:2:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:O-2:N-2:	C(NNO)(H)3	H(CHHN)	N(CH3)(OPd)(NN)	C(NNO)(H)3	H(CHHN)	N(CH3)(OPd)(NN)	107.2993	3.672	17	107.2993	13.482	17	107.2993	13.482	17	107.5231	12.434	19	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:2:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:Se-2:Se-2:	C(NSe2)(H)3	H(CHHN)	N(CH3)(SeN)2	C(NSe2)(H)3	H(CHHN)	N(CH3)(SeN)2	109.4255	0.039	2	109.4255	0.002	2	109.4255	0.002	2	107.5231	12.434	19	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-1:	C(NCC)(H)3	H(CHHN)	N(CH3)(CCO)(C)	C(NCC)(H)3	H(CHHN)	N(CH3)(CCO)(C)	109.4843	0.027	3	109.4843	0.001	3	109.4843	0.001	3	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CCC)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CCC)(H)	109.4662	0.026	12	109.4662	0.001	12	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CCH)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CCH)(H)	109.4808	0.017	6	109.4808	0.000	6	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CCN)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CCN)(H)	109.4719	0.026	12	109.4719	0.001	12	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CCO)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CCO)(H)	109.5008	0.669	336	109.5008	0.448	336	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CCS)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CCS)(H)	110.1307	1.474	24	110.1307	2.173	24	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CHO)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CHO)(H)	109.4729	0.050	47	109.4729	0.003	47	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CNN)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CNN)(H)	109.4688	0.037	29	109.4688	0.001	29	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CNO)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CNO)(H)	110.4421	1.833	124	110.4421	3.358	124	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CNS)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CNS)(H)	109.5229	0.722	580	109.5229	0.522	580	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(COO)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(COO)(H)	109.5729	0.623	34	109.5729	0.388	34	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(COS)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(COS)(H)	109.4910	0.028	4	109.4910	0.001	4	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CSS)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CSS)(H)	109.4794	0.027	5	109.4794	0.001	5	109.6194	0.851	1213	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(NCO)(H)3	H(CHHN)	N(CH3)(CCC)(O)	C(NCO)(H)3	H(CHHN)	N(CH3)(CCC)(O)	109.5253	0.053	3	109.5253	0.003	3	109.5253	0.003	3	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(NHN)(H)3	H(CHHN)	N(CH3)(NNO)(H)	C(NHN)(H)3	H(CHHN)	N(CH3)(NNO)(H)	109.4835	0.019	2	109.4835	0.000	2	109.4835	0.000	2	109.6186	0.845	1221	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)(CCH)(CH)	C(NCC)(H)3	H(CHHN)	N(CH3)(CCH)(CH)	109.4140	0.036	3	109.4140	0.001	3	109.4140	0.001	3	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NC)	109.4789	0.018	12	109.4789	0.000	12	109.2772	0.556	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NO)	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NO)	109.4517	0.040	3	109.4517	0.002	3	109.2772	0.556	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CHH)(NTa)	C(NCN)(H)3	H(CHHN)	N(CH3)(CHH)(NTa)	109.4407	0.053	3	109.4407	0.003	3	109.2772	0.556	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NC)	109.4813	0.008	3	109.4813	0.000	3	109.2772	0.556	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNS)(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNS)(NC)	108.5959	1.451	9	108.5959	2.107	9	109.2772	0.556	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CSS)(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CSS)(NC)	109.4666	0.024	11	109.4666	0.001	11	109.2772	0.556	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CCC)(OC)	C(NCO)(H)3	H(CHHN)	N(CH3)(CCC)(OC)	109.4763	0.027	3	109.4763	0.001	3	109.4808	0.196	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OC)	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OC)	109.4960	0.592	23	109.4960	0.351	23	109.4808	0.196	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OH)	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OH)	109.4370	0.042	3	109.4370	0.002	3	109.4808	0.196	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OOs)	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OOs)	109.4588	0.050	5	109.4588	0.003	5	109.4808	0.196	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CNO)(OC)	C(NCO)(H)3	H(CHHN)	N(CH3)(CNO)(OC)	109.4673	0.111	7	109.4673	0.012	7	109.4808	0.196	41	109.3802	0.368	85	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CCC)(CCO)	C(NCC)(H)3	H(CHHN)	N(CH3)(CCC)(CCO)	109.1100	3.478	3	109.1100	12.095	3	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CCH)(CCO)	C(NCC)(H)3	H(CHHN)	N(CH3)(CCH)(CCO)	110.8273	1.630	20	110.8273	2.656	20	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CCN)(CCO)	C(NCC)(H)3	H(CHHN)	N(CH3)(CCN)(CCO)	109.4650	0.051	3	109.4650	0.003	3	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CHH)(CHO)	C(NCC)(H)3	H(CHHN)	N(CH3)(CHH)(CHO)	110.1158	1.553	13	110.1158	2.411	13	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CHH)(CNS)	C(NCC)(H)3	H(CHHN)	N(CH3)(CHH)(CNS)	110.6790	0.702	3	110.6790	0.492	3	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CHN)2	C(NCC)(H)3	H(CHHN)	N(CH3)(CHN)2	109.4580	0.038	5	109.4580	0.001	5	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CNN)(CNO)	C(NCC)(H)3	H(CHHN)	N(CH3)(CNN)(CNO)	109.4673	0.017	3	109.4673	0.000	3	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CNO)2	C(NCC)(H)3	H(CHHN)	N(CH3)(CNO)2	109.4555	0.048	6	109.4555	0.002	6	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)(CNS)(COO)	C(NCC)(H)3	H(CHHN)	N(CH3)(CNS)(COO)	109.4647	0.033	3	109.4647	0.001	3	110.1124	2.195	59	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NCC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NCC)	109.4693	0.014	3	109.4693	0.000	3	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NCH)	C(NCN)(H)3	H(CHHN)	N(CH3)(CCO)(NCH)	109.4534	0.023	5	109.4534	0.001	5	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNN)(NOO)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNN)(NOO)	109.4963	0.066	3	109.4963	0.004	3	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NCC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NCC)	109.4853	0.024	3	109.4853	0.001	3	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NCH)	109.4569	0.035	8	109.4569	0.001	8	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNS)(NHH)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNS)(NHH)	109.8410	1.605	6	109.8410	2.577	6	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CSS)(NCH)	C(NCN)(H)3	H(CHHN)	N(CH3)(CSS)(NCH)	109.4718	0.037	9	109.4718	0.001	9	109.5288	0.378	37	109.8875	1.565	96	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:B-3:C-4:	C(NBC)(H)3	H(CHHN)	N(CC[6a]CH)(BC[6a]2)(CH3)	C(NBC)(H)3	H(CHHN)	N(CC[6a]CH)(BC[6a]2)(CH3)	109.4740	0.011	2	109.4740	0.000	2	109.4740	0.000	2	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CCCH)(COsH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CCCH)(COsH)(CH3)	109.4698	0.064	9	109.4698	0.004	9	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CSeN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CCCH)(CSeN)(CH3)	109.4513	0.021	3	109.4513	0.000	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CIrH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CIrH)(CH3)	109.4738	0.030	6	109.4738	0.001	6	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CSeN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CSeN)(CH3)	109.4800	0.010	3	109.4800	0.000	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CZrN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CZrN)(CH3)	109.4790	0.041	11	109.4790	0.002	11	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]CH)(CRuH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]CH)(CRuH)(CH3)	109.4855	0.037	2	109.4855	0.001	2	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)(CC[6]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)(CC[6]O)(CH3)	109.4940	0.006	2	109.4940	0.000	2	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)(CC[6a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)(CC[6a]O)(CH3)	109.4670	0.019	4	109.4670	0.000	4	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)(CC[6a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)(CC[6a]O)(CH3)	109.4530	0.509	3	109.4530	0.259	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CC[5a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CC[5a]O)(CH3)	109.4805	0.028	4	109.4805	0.001	4	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[5]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[5]O)(CH3)	110.0350	2.934	3	110.0350	8.607	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[6]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[6]O)(CH3)	109.4757	0.024	3	109.4757	0.001	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HO)(CC[6a]O)(CH3)	109.4458	0.021	4	109.4458	0.000	4	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HS)(CC[6a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HS)(CC[6a]O)(CH3)	109.4733	0.025	3	109.4733	0.001	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	109.4700	0.040	2	109.4700	0.002	2	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CHHN)(CMoO)(CH3)	C(NCC)(H)3	H(CHHN)	N(CHHN)(CMoO)(CH3)	109.4767	0.010	3	109.4767	0.000	3	109.4976	0.292	65	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[3]-4:C-3:C-4:	C(NC[3]C)(H)3	H(CHHN)	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	C(NC[3]C)(H)3	H(CHHN)	N(C[3]C[3]O[3]C)(CC[6a]O)(CH3)	109.4733	0.022	3	109.4733	0.000	3	109.4733	0.000	3	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-3:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CC[6a]O)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CC[6a]O)(CH3)	109.4781	0.035	14	109.4781	0.001	14	109.4809	0.002	35	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-3:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CIrN)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CIrN)(CH3)	109.4789	0.047	15	109.4789	0.002	15	109.4809	0.002	35	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-3:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CRuN)(CH3)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CRuN)(CH3)	109.4920	0.041	6	109.4920	0.002	6	109.4809	0.002	35	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C[6a]-3:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	109.4810	0.007	2	109.4810	0.000	2	109.4810	0.000	2	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Dy)(NDyC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Dy)(NDyC)(CH3)	109.4603	0.014	3	109.4603	0.000	3	109.4658	0.001	9	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Ho)(NHoC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Ho)(NHoC)(CH3)	109.4700	0.028	3	109.4700	0.001	3	109.4658	0.001	9	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Tb)(NTbC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Tb)(NTbC)(CH3)	109.4670	0.052	3	109.4670	0.003	3	109.4658	0.001	9	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-3:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6]C)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6]C)(CH3)	109.4580	0.016	6	109.4580	0.000	6	110.0842	1.419	12	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-3:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]C)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]C)(CH3)	111.9510	0.913	3	111.9510	0.834	3	110.0842	1.419	12	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-3:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]O)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]O)(CH3)	109.4700	0.052	3	109.4700	0.003	3	110.0842	1.419	12	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P-3:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	109.4666	0.029	5	109.4666	0.001	5	109.4666	0.001	5	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-3:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CC[6a]O)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CC[6a]O)(CH3)	109.4700	0.028	3	109.4700	0.001	3	109.4700	0.001	3	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NAgC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NAgC)(CH3)	109.4554	0.038	5	109.4554	0.001	5	109.4818	0.002	11	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NCoC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NCoC)(CH3)	109.5460	0.000	1	109.5460	0.000	1	109.4818	0.002	11	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NZnC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NZnC)(CH3)	109.4954	0.047	5	109.4954	0.002	5	109.4818	0.002	11	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(NCS)(H)3	H(CHHN)	N(SCOO)(CClC)(CH3)	C(NCS)(H)3	H(CHHN)	N(SCOO)(CClC)(CH3)	109.4370	0.054	3	109.4370	0.003	3	109.4729	0.002	8	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CC[5a]O)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CC[5a]O)(CH3)	109.4725	0.006	2	109.4725	0.000	2	109.4729	0.002	8	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CNiC)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CNiC)(CH3)	109.5090	0.031	3	109.5090	0.001	3	109.4729	0.002	8	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:B-3:C-4:	C(NSiB)(H)3	H(CHHN)	N(SiCl3)(BCl2)(CH3)	C(NSiB)(H)3	H(CHHN)	N(SiCl3)(BCl2)(CH3)	112.7765	0.784	2	112.7765	0.615	2	112.7765	0.615	2	109.5738	0.383	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)2(H)	C(NCH)(H)3	H(CHHN)	N(CH3)2(H)	109.4563	0.097	37	109.4563	0.009	37	109.4571	0.009	42	109.4590	0.008	45	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CRuNS)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CRuNS)(CH3)(H)	109.4630	0.070	5	109.4630	0.005	5	109.4571	0.009	42	109.4590	0.008	45	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(NHP)(H)3	H(CHHN)	N(PC[6a]BO)(CH3)(H)	C(NHP)(H)3	H(CHHN)	N(PC[6a]BO)(CH3)(H)	109.4850	0.044	3	109.4850	0.002	3	109.4850	0.002	3	109.4590	0.008	45	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:B-2:	C(NBC)(H)3	H(CHHN)	N(CH3)2(BFe)	C(NBC)(H)3	H(CHHN)	N(CH3)2(BFe)	109.6927	0.557	6	109.6927	0.311	6	110.3128	2.473	12	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:B-2:	C(NBC)(H)3	H(CHHN)	N(CH3)2(BRu)	C(NBC)(H)3	H(CHHN)	N(CH3)2(BRu)	110.9330	2.051	6	110.9330	4.206	6	110.3128	2.473	12	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCr)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCr)	111.4767	1.245	3	111.4767	1.549	3	109.4675	0.998	142	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CH)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CH)	109.4678	0.071	5	109.4678	0.005	5	109.4675	0.998	142	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CN)	109.4690	0.060	20	109.4690	0.004	20	109.4675	0.998	142	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CO)	109.4144	1.052	114	109.4144	1.107	114	109.4675	0.998	142	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CCCH)(CH3)(NC)	C(NCN)(H)3	H(CHHN)	N(CCCH)(CH3)(NC)	109.4410	0.030	3	109.4410	0.001	3	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CCHH)(CH3)(NO)	C(NCN)(H)3	H(CHHN)	N(CCHH)(CH3)(NO)	109.4820	0.021	3	109.4820	0.000	3	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NC)	109.5319	0.322	46	109.5319	0.104	46	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NFe)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NFe)	109.4900	0.027	5	109.4900	0.001	5	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NSi)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NSi)	109.4718	0.039	11	109.4718	0.001	11	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NTa)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NTa)	109.8528	1.683	12	109.8528	2.833	12	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NV)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NV)	109.4703	0.031	11	109.4703	0.001	11	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CRuNS)(CH3)(NC)	C(NCN)(H)3	H(CHHN)	N(CRuNS)(CH3)(NC)	109.4975	0.026	2	109.4975	0.001	2	109.5514	0.404	93	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(OC)	109.4460	0.022	3	109.4460	0.000	3	109.4645	0.001	11	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)2(OC)	C(NCO)(H)3	H(CHHN)	N(CH3)2(OC)	109.4715	0.034	8	109.4715	0.001	8	109.4645	0.001	11	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:N-2:	C(NNP)(H)3	H(CHHN)	N(CH3)(PO3)(NC)	C(NNP)(H)3	H(CHHN)	N(CH3)(PO3)(NC)	109.3570	2.031	3	109.3570	4.124	3	109.3570	4.124	3	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-2:	C(NNP)(H)3	H(CHHN)	N(PC[6a]NO)(CH3)(NC)	C(NNP)(H)3	H(CHHN)	N(PC[6a]NO)(CH3)(NC)	109.5245	0.005	2	109.5245	0.000	2	109.1085	1.213	18	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-2:	C(NNP)(H)3	H(CHHN)	N(PNNS)(CH3)(NC)	C(NNP)(H)3	H(CHHN)	N(PNNS)(CH3)(NC)	109.4787	0.053	13	109.4787	0.003	13	109.1085	1.213	18	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-2:	C(NNP)(H)3	H(CHHN)	N(POOS)(CH3)(NC)	C(NNP)(H)3	H(CHHN)	N(POOS)(CH3)(NC)	107.2270	1.979	3	107.2270	3.916	3	109.1085	1.213	18	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:N-2:	C(NP[6]N)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(NC)	C(NP[6]N)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(NC)	109.4773	0.028	19	109.4773	0.001	19	109.4773	0.001	19	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:N-2:	C(NNS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(NO)	C(NNS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(NO)	109.3173	1.324	3	109.3173	1.754	3	109.3173	1.754	3	109.5036	0.829	301	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:C-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(C)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(NCC)(C)(H)2	H(CCHN)	N(CCHH)2(CSS)	109.0677	0.222	3	109.0677	0.049	3	109.0677	0.049	3	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:B-3:	C(NBC)(H)3	H(CHHN)	N(CH3)2(BBC)	C(NBC)(H)3	H(CHHN)	N(CH3)2(BBC)	109.4716	0.023	24	109.4716	0.001	24	109.4693	0.002	110	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:B-3:	C(NBC)(H)3	H(CHHN)	N(CH3)2(BBN)	C(NBC)(H)3	H(CHHN)	N(CH3)2(BBN)	109.4688	0.053	67	109.4688	0.003	67	109.4693	0.002	110	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:B-3:	C(NBC)(H)3	H(CHHN)	N(CH3)2(BCN)	C(NBC)(H)3	H(CHHN)	N(CH3)2(BCN)	109.4716	0.026	10	109.4716	0.001	10	109.4693	0.002	110	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:B-3:	C(NBC)(H)3	H(CHHN)	N(CH3)2(BCO)	C(NBC)(H)3	H(CHHN)	N(CH3)2(BCO)	109.4652	0.018	9	109.4652	0.000	9	109.4693	0.002	110	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC3)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CC3)(CH3)(CCO)	109.4997	0.021	3	109.4997	0.000	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(CCO)	109.7458	0.866	82	109.7458	0.751	82	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(CHO)	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(CHO)	109.3893	1.216	16	109.3893	1.478	16	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(COO)	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(COO)	109.3976	0.251	12	109.3976	0.063	12	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(CSS)	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)(CSS)	109.4793	0.033	12	109.4793	0.001	12	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCC)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCC)	109.4670	0.033	3	109.4670	0.001	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCH)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCH)	109.4653	0.034	6	109.4653	0.001	6	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCO)	109.5831	0.893	39	109.5831	0.797	39	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCS)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CCS)	109.4910	0.032	4	109.4910	0.001	4	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNN)	109.4782	0.344	21	109.4782	0.118	21	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNO)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNO)	109.4832	0.022	8	109.4832	0.000	8	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNP)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNP)	109.4790	0.079	5	109.4790	0.006	5	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNS)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNS)	109.4675	0.043	26	109.4675	0.002	26	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(COO)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(COO)	109.7091	0.715	15	109.7091	0.511	15	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CSS)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CSS)	109.4736	0.041	34	109.4736	0.002	34	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[5]CH)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CC[5]CH)(CH3)(CCO)	109.4470	0.023	3	109.4470	0.001	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)(CH3)(CSS)	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)(CH3)(CSS)	109.4703	0.056	3	109.4703	0.003	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]2C)(CH3)(CNO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]2C)(CH3)(CNO)	109.4587	0.011	3	109.4587	0.000	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CC)(CH3)(COO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CC)(CH3)(COO)	109.4772	0.045	6	109.4772	0.002	6	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(CCO)	109.4563	0.022	7	109.4563	0.001	7	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CCN)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CCN)	109.4545	0.059	2	109.4545	0.003	2	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CCO)	111.1823	3.230	3	111.1823	10.433	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CNN)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CNN)	109.4743	0.012	3	109.4743	0.000	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CNO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CNO)	109.4915	0.013	2	109.4915	0.000	2	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(COS)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(COS)	111.6373	1.828	3	111.6373	3.342	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CSS)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(CSS)	109.4729	0.031	14	109.4729	0.001	14	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CFe2C)(CH3)(CCH)	C(NCC)(H)3	H(CHHN)	N(CFe2C)(CH3)(CCH)	109.4657	0.058	3	109.4657	0.003	3	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCC)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCC)	109.7540	1.799	21	109.7540	3.236	21	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCH)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCH)	109.5377	0.615	324	109.5377	0.378	324	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCN)	109.4536	0.865	265	109.4536	0.749	265	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCO)	109.5013	0.480	1365	109.5013	0.230	1365	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCP)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCP)	111.0708	4.520	4	111.0708	20.432	4	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCS)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCS)	109.4698	0.209	60	109.4698	0.044	60	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCW)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCW)	109.4928	0.064	5	109.4928	0.004	5	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHN)	109.3674	1.379	194	109.3674	1.902	194	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHO)	109.4723	0.696	10610	109.4723	0.484	10610	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHP)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHP)	108.6163	2.561	12	108.6163	6.557	12	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHS)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHS)	109.6469	2.418	34	109.6469	5.845	34	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNN)	109.5351	0.820	1618	109.5351	0.673	1618	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNO)	109.9432	1.396	327	109.9432	1.948	327	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNP)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNP)	109.6077	2.128	30	109.6077	4.530	30	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNS)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNS)	109.4725	0.421	356	109.4725	0.177	356	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(COO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(COO)	109.4731	0.040	78	109.4731	0.002	78	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(COS)	C(NCC)(H)3	H(CHHN)	N(CH3)2(COS)	109.4646	0.033	136	109.4646	0.001	136	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CPS)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CPS)	109.4795	0.037	4	109.4795	0.001	4	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CSS)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CSS)	109.4741	1.258	270	109.4741	1.583	270	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CHHN)(CH3)(CCO)	C(NCC)(H)3	H(CHHN)	N(CHHN)(CH3)(CCO)	109.4736	0.034	34	109.4736	0.001	34	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CN[5a]HH)(CH3)(CHO)	C(NCC)(H)3	H(CHHN)	N(CN[5a]HH)(CH3)(CHO)	109.4565	0.035	6	109.4565	0.001	6	109.4936	0.569	16091	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CHHN)(CH3)(NOO)	C(NCN)(H)3	H(CHHN)	N(CHHN)(CH3)(NOO)	109.4766	0.019	5	109.4766	0.000	5	109.3019	2.169	28	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CN[5a]HH)(CH3)(NOO)	C(NCN)(H)3	H(CHHN)	N(CN[5a]HH)(CH3)(NOO)	109.2639	1.629	23	109.2639	2.653	23	109.3019	2.169	28	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(NCP)(H)3	H(CHHN)	N(CCCH)(CH3)(POO)	C(NCP)(H)3	H(CHHN)	N(CCCH)(CH3)(POO)	109.5340	0.020	2	109.5340	0.000	2	110.0931	6.542	19	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(NCP)(H)3	H(CHHN)	N(CH3)2(PNN)	C(NCP)(H)3	H(CHHN)	N(CH3)2(PNN)	110.4488	3.214	12	110.4488	10.329	12	110.0931	6.542	19	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(NCP)(H)3	H(CHHN)	N(CH3)2(POO)	C(NCP)(H)3	H(CHHN)	N(CH3)2(POO)	109.4628	0.038	5	109.4628	0.001	5	110.0931	6.542	19	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(NCS)(H)3	H(CHHN)	N(CH3)2(SNN)	C(NCS)(H)3	H(CHHN)	N(CH3)2(SNN)	109.4867	0.090	9	109.4867	0.008	9	109.4867	0.008	9	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]C[6a]C[5])(CH3)(COO)	109.4910	0.008	2	109.4910	0.000	2	109.4569	0.002	15	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2H)(CH3)(CCO)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2H)(CH3)(CCO)	109.4283	0.055	6	109.4283	0.003	6	109.4569	0.002	15	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2H)(CH3)(CNO)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2H)(CH3)(CNO)	109.4788	0.029	5	109.4788	0.001	5	109.4569	0.002	15	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2H)(CH3)(COO)	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2H)(CH3)(COO)	109.4535	0.043	2	109.4535	0.002	2	109.4569	0.002	15	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6]C[6]H)(CH3)(CHO)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6]C[6]H)(CH3)(CHO)	109.4510	0.066	3	109.4510	0.004	3	109.4601	0.001	16	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2C)(CH3)(COO)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2C)(CH3)(COO)	109.4390	0.017	2	109.4390	0.000	2	109.4601	0.001	16	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(CNO)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(CNO)	109.4690	0.007	2	109.4690	0.000	2	109.4601	0.001	16	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(CNS)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(CNS)	109.4600	0.074	2	109.4600	0.005	2	109.4601	0.001	16	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(COO)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(COO)	109.4570	0.015	3	109.4570	0.000	3	109.4601	0.001	16	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(CSS)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(CSS)	109.4755	0.005	4	109.4755	0.000	4	109.4601	0.001	16	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	N-4:C-4:C-3:	C(NCN)(H)3	H(CHHN)	N(NCuHH)(CH3)(CSS)	C(NCN)(H)3	H(CHHN)	N(NCuHH)(CH3)(CSS)	109.4800	0.026	4	109.4800	0.001	4	109.4800	0.001	4	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CH3)(CNO)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CH3)(CNO)	109.3897	1.293	3	109.3897	1.672	3	109.3045	5.360	11	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pt)(CH3)(CNO)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pt)(CH3)(CNO)	109.4605	0.033	2	109.4605	0.001	2	109.3045	5.360	11	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(NCP)(H)3	H(CHHN)	N(PC[6a]PtC)(CH3)(CNO)	C(NCP)(H)3	H(CHHN)	N(PC[6a]PtC)(CH3)(CNO)	109.5107	0.054	3	109.5107	0.003	3	109.3045	5.360	11	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(NCP)(H)3	H(CHHN)	N(PPdOO)(CH3)(CNO)	C(NCP)(H)3	H(CHHN)	N(PPdOO)(CH3)(CNO)	108.9090	4.979	3	108.9090	24.790	3	109.3045	5.360	11	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PCoCC)(CH3)(NHP)	C(NNP)(H)3	H(CHHN)	N(PCoCC)(CH3)(NHP)	109.5084	0.057	10	109.5084	0.003	10	109.7483	0.953	21	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PFeCC)(CH3)(NHP)	C(NNP)(H)3	H(CHHN)	N(PFeCC)(CH3)(NHP)	109.4760	0.049	6	109.4760	0.002	6	109.7483	0.953	21	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PNNO)(CH3)(NHH)	C(NNP)(H)3	H(CHHN)	N(PNNO)(CH3)(NHH)	111.2997	2.300	3	111.2997	5.289	3	109.7483	0.953	21	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PPtOO)(CH3)(NCP)	C(NNP)(H)3	H(CHHN)	N(PPtOO)(CH3)(NCP)	109.4380	0.023	2	109.4380	0.001	2	109.7483	0.953	21	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-3:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,5]N[5]N)(CH3)(CHH)	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,5]N[5]N)(CH3)(CHH)	106.2765	8.410	3	106.2765	70.725	3	106.2765	70.725	3	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:C-3:	C(NP[6]C)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(CHH)	C(NP[6]C)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(CHH)	108.1807	5.269	3	108.1807	27.767	3	108.1807	27.767	3	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCN)	109.4925	0.036	6	109.4925	0.001	6	109.4849	0.001	27	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCO)	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCO)	109.4813	0.025	6	109.4813	0.001	6	109.4849	0.001	27	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCC)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCC)	109.4900	0.046	5	109.4900	0.002	5	109.4849	0.001	27	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCH)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCH)	109.4745	0.005	2	109.4745	0.000	2	109.4849	0.001	27	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCO)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCO)	109.4947	0.034	6	109.4947	0.001	6	109.4849	0.001	27	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CNO)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CNO)	109.4415	0.049	2	109.4415	0.002	2	109.4849	0.001	27	109.4930	0.590	16360	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(H)3	H(CHHN)	N(B[6]C[6]2Mg)(CH3)2	C(NB[6]C)(H)3	H(CHHN)	N(B[6]C[6]2Mg)(CH3)2	113.2852	2.382	6	113.2852	5.676	6	113.2852	5.676	6	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CAlNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CAlNN)(CH3)2	109.4805	0.042	17	109.4805	0.002	17	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CDyHO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CDyHO)(CH3)2	109.4758	0.066	5	109.4758	0.004	5	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CDyNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CDyNN)(CH3)2	109.4541	0.046	8	109.4541	0.002	8	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CErNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CErNN)(CH3)2	109.4205	0.046	6	109.4205	0.002	6	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CGdNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CGdNN)(CH3)2	109.4800	0.048	10	109.4800	0.002	10	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CH3)3	C(NCC)(H)3	H(CHHN)	N(CH3)3	109.4587	0.054	6	109.4587	0.003	6	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHPP)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHPP)(CH3)2	109.5051	0.086	12	109.5051	0.007	12	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHfNO)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CHfNO)(CCHH)(CH3)	109.4350	0.010	2	109.4350	0.000	2	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CIrNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CIrNN)(CH3)2	109.4463	0.072	4	109.4463	0.005	4	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CLiNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CLiNN)(CH3)2	109.4813	0.048	15	109.4813	0.002	15	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CNNW)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CNNW)(CH3)2	109.4623	0.071	6	109.4623	0.005	6	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CNNY)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CNNY)(CH3)2	109.4657	0.032	12	109.4657	0.001	12	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CNdNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CNdNN)(CH3)2	109.4737	0.045	12	109.4737	0.002	12	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CPuCO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CPuCO)(CH3)2	109.4778	0.069	18	109.4778	0.005	18	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSnNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSnNN)(CH3)2	109.4655	0.028	23	109.4655	0.001	23	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTaNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTaNN)(CH3)2	109.4730	0.024	22	109.4730	0.001	22	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTbHO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTbHO)(CH3)2	109.4816	0.046	5	109.4816	0.002	5	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTiNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTiNN)(CH3)2	109.4712	0.038	33	109.4712	0.001	33	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTiNS)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTiNS)(CH3)2	109.4602	0.047	14	109.4602	0.002	14	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CZrNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CZrNN)(CH3)2	109.4521	0.051	13	109.4521	0.003	13	109.4701	0.002	243	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(NCP)(H)3	H(CHHN)	N(CCHH)(CH3)(PN3)	C(NCP)(H)3	H(CHHN)	N(CCHH)(CH3)(PN3)	109.4714	0.026	16	109.4714	0.001	16	109.7727	1.381	52	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(NCP)(H)3	H(CHHN)	N(CH3)2(PN3)	C(NCP)(H)3	H(CHHN)	N(CH3)2(PN3)	109.9092	0.904	30	109.9092	0.818	30	109.7727	1.381	52	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(NCP)(H)3	H(CHHN)	N(CH3)2(PO3)	C(NCP)(H)3	H(CHHN)	N(CH3)2(PO3)	109.8940	2.986	6	109.8940	8.918	6	109.7727	1.381	52	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CCHH)(PHNN)(CH3)	C(NCP)(H)3	H(CHHN)	N(CCHH)(PHNN)(CH3)	109.4710	0.030	3	109.4710	0.001	3	109.4530	0.090	32	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CCHH)(PNNO)(CH3)	C(NCP)(H)3	H(CHHN)	N(CCHH)(PNNO)(CH3)	109.4350	0.000	1	109.4350	0.000	1	109.4530	0.090	32	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CC[6a]CH)(PC[6a]2S)(CH3)	C(NCP)(H)3	H(CHHN)	N(CC[6a]CH)(PC[6a]2S)(CH3)	109.4663	0.047	3	109.4663	0.002	3	109.4530	0.090	32	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CC[6a]HH)(PNNO)(CH3)	C(NCP)(H)3	H(CHHN)	N(CC[6a]HH)(PNNO)(CH3)	109.4500	0.340	25	109.4500	0.116	25	109.4530	0.090	32	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]2H)(SC[6a]OO)(CH3)	109.4910	0.042	3	109.4910	0.002	3	109.4853	0.001	6	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	109.4797	0.020	3	109.4797	0.000	3	109.4853	0.001	6	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Mo)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Mo)(CH3)2	109.4640	0.038	11	109.4640	0.001	11	109.4765	0.002	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Ru)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Ru)(CH3)2	109.4943	0.060	6	109.4943	0.004	6	109.4765	0.002	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Zr)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Zr)(CH3)2	109.4792	0.049	11	109.4792	0.002	11	109.4765	0.002	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5]H)(SCOO)(CH3)	109.4430	0.053	3	109.4430	0.003	3	109.4430	0.003	3	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Ir)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Ir)(CH3)2	109.4766	0.055	5	109.4766	0.003	5	109.4767	0.002	12	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Ru)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Ru)(CH3)2	109.4769	0.032	7	109.4769	0.001	7	109.4767	0.002	12	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:P-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(PN3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(PN3)	111.0036	1.210	12	111.0036	1.463	12	111.0036	1.463	12	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PC[6a]CrN)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PC[6a]CrN)(CH3)	109.4760	0.031	5	109.4760	0.001	5	109.5624	0.654	29	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PNNO)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PNNO)(CH3)	109.5804	0.891	24	109.5804	0.794	24	109.5624	0.654	29	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6]H)(SC[6a]OO)(CH3)	109.5343	0.074	3	109.5343	0.005	3	109.5088	0.003	6	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	109.4833	0.017	3	109.4833	0.000	3	109.5088	0.003	6	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PBNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PBNN)(CH3)2	109.4562	1.507	6	109.4562	2.272	6	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PCHW)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PCHW)(CH3)2	109.4898	0.037	5	109.4898	0.001	5	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PCNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PCNN)(CH3)2	109.4586	0.041	14	109.4586	0.002	14	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[5]CN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[5]CN)(CH3)2	109.4848	0.047	9	109.4848	0.002	9	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6]2Pd)(CC[5]CH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6]2Pd)(CC[5]CH)(CH3)	109.4670	0.011	2	109.4670	0.000	2	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2B)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2B)(CCCH)(CH3)	109.4608	0.017	5	109.4608	0.000	5	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CC[5]CH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CC[5]CH)(CH3)	109.4697	0.034	3	109.4697	0.001	3	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CC[6a]CH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pd)(CC[6a]CH)(CH3)	109.4937	0.046	6	109.4937	0.002	6	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Ru)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Ru)(CCCH)(CH3)	109.4613	0.050	3	109.4613	0.002	3	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]BC)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[6a]BC)(CH3)2	109.4613	0.241	6	109.4613	0.058	6	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]C[5]B)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]C[5]B)(CCCH)(CH3)	109.4773	0.016	3	109.4773	0.000	3	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PFeOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PFeOO)(CH3)2	109.4731	0.056	13	109.4731	0.003	13	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PINN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PINN)(CH3)2	109.4578	0.072	13	109.4578	0.005	13	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNNO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNNO)(CH3)2	109.5992	1.388	235	109.5992	1.927	235	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNNP)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNNP)(CH3)2	109.4635	0.041	10	109.4635	0.002	10	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNNS)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNNS)(CH3)2	109.4611	0.045	14	109.4611	0.002	14	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNOO)(CH3)2	109.4794	0.027	7	109.4794	0.001	7	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PN[5]NO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PN[5]NO)(CH3)2	109.4666	0.040	9	109.4666	0.002	9	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PN[5a]NO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PN[5a]NO)(CH3)2	109.4642	0.026	17	109.4642	0.001	17	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNiCC)(CCHH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PNiCC)(CCHH)(CH3)	109.5160	0.056	3	109.5160	0.003	3	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNiNN)(CCHH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PNiNN)(CCHH)(CH3)	109.4666	0.025	8	109.4666	0.001	8	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PPdOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PPdOO)(CH3)2	109.4817	0.216	9	109.4817	0.047	9	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PPtNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PPtNN)(CH3)2	109.4698	0.024	8	109.4698	0.001	8	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRhNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRhNN)(CH3)2	109.5033	0.027	3	109.5033	0.001	3	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRhOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRhOO)(CH3)2	109.4760	0.061	25	109.4760	0.004	25	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRuFF)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRuFF)(CH3)2	109.4883	0.048	6	109.4883	0.002	6	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRuNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRuNN)(CH3)2	109.5002	0.057	11	109.5002	0.003	11	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRuOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRuOO)(CH3)2	109.4597	0.062	6	109.4597	0.004	6	109.5372	1.016	459	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Cr)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Cr)2(CH3)	109.7883	1.299	6	109.7883	1.689	6	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Ni)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Ni)2(CH3)	109.4568	0.017	5	109.4568	0.000	5	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]CrN)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]CrN)2(CH3)	109.4530	0.033	3	109.4530	0.001	3	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PCoCC)(PCCN)(CH3)	C(NPP)(H)3	H(CHHN)	N(PCoCC)(PCCN)(CH3)	110.4070	0.425	6	110.4070	0.181	6	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PFeOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PFeOO)2(CH3)	109.5177	0.028	3	109.5177	0.001	3	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PIrOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PIrOO)2(CH3)	109.4914	0.040	13	109.4914	0.002	13	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PPtFF)(PReFF)(CH3)	C(NPP)(H)3	H(CHHN)	N(PPtFF)(PReFF)(CH3)	109.4400	0.000	1	109.4400	0.000	1	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PPtOO)(PRhOO)(CH3)	C(NPP)(H)3	H(CHHN)	N(PPtOO)(PRhOO)(CH3)	109.4752	0.054	6	109.4752	0.003	6	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PPtOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PPtOO)2(CH3)	109.4830	0.050	3	109.4830	0.003	3	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PRhOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PRhOO)2(CH3)	109.4782	0.046	12	109.4782	0.002	12	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PTiOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PTiOO)2(CH3)	109.8990	0.337	2	109.8990	0.113	2	109.6172	0.246	60	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[4]-4:C-4:C-4:	C(NP[4]C)(H)3	H(CHHN)	N(P[4]N[4]2S)(CH3)2	C(NP[4]C)(H)3	H(CHHN)	N(P[4]N[4]2S)(CH3)2	109.4537	0.026	4	109.4537	0.001	4	109.4537	0.001	4	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5,5]-4:C-4:C-4:	C(NP[5,5]C)(H)3	H(CHHN)	N(P[5,5]C[5,5,6]2Ni)(CH3)2	C(NP[5,5]C)(H)3	H(CHHN)	N(P[5,5]C[5,5,6]2Ni)(CH3)2	109.4710	0.004	2	109.4710	0.000	2	109.4710	0.000	2	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,5]C[5]Se)(CH3)2	109.4920	0.079	4	109.4920	0.006	4	109.4441	0.008	30	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5]N)(CH3)2	109.4666	0.031	13	109.4666	0.001	13	109.4441	0.008	30	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,5]2O)(CCHH)(CH3)	109.3050	0.094	6	109.3050	0.009	6	109.4441	0.008	30	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5]2O)(CCHH)(CH3)	109.4940	0.048	7	109.4940	0.002	7	109.4441	0.008	30	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(H)3	H(CHHN)	N(P[6]C[6]2Fe)(CH3)2	C(NP[6]C)(H)3	H(CHHN)	N(P[6]C[6]2Fe)(CH3)2	109.5170	0.000	1	109.5170	0.000	1	109.5170	0.000	1	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CCCH)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CCCH)(CH3)	109.5050	0.042	3	109.5050	0.002	3	109.4662	0.001	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CCHH)(CH3)	109.4490	0.062	3	109.4490	0.004	3	109.4662	0.001	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SNNO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SNNO)(CH3)2	109.4677	0.030	10	109.4677	0.001	10	109.4662	0.001	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SN[5a]OO)(CH3)2	109.4597	0.036	12	109.4597	0.001	12	109.4662	0.001	28	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(NSS)(H)3	H(CHHN)	N(SC[6a]OO)(SCOO)(CH3)	C(NSS)(H)3	H(CHHN)	N(SC[6a]OO)(SCOO)(CH3)	109.4585	0.035	2	109.4585	0.001	2	109.4712	0.001	5	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(NSS)(H)3	H(CHHN)	N(SC[6a]OO)2(CH3)	C(NSS)(H)3	H(CHHN)	N(SC[6a]OO)2(CH3)	109.4797	0.042	3	109.4797	0.002	3	109.4712	0.001	5	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiC3)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiC3)(CH3)2	109.4726	0.058	31	109.4726	0.003	31	109.4747	0.003	48	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiC[5]CC)(CCHH)(CH3)	C(NSiC)(H)3	H(CHHN)	N(SiC[5]CC)(CCHH)(CH3)	109.4620	0.018	3	109.4620	0.000	3	109.4747	0.003	48	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiC[5]NN)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiC[5]NN)(CH3)2	109.4550	0.023	6	109.4550	0.001	6	109.4747	0.003	48	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiN3)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiN3)(CH3)2	109.5027	0.031	8	109.5027	0.001	8	109.4747	0.003	48	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-4:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2N)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2N)(CH3)2	109.4965	0.022	2	109.4965	0.000	2	109.4774	0.001	11	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-4:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2Se)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2Se)(CH3)2	109.4676	0.030	5	109.4676	0.001	5	109.4774	0.001	11	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-4:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2Te)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2Te)(CH3)2	109.4800	0.034	4	109.4800	0.001	4	109.4774	0.001	11	109.5617	0.680	1077	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:3:4:	N-3:H-1:H-1:H-1:	C-4:	Ge[4,5]-5:C[6a]-3:C-4:	C(NGe[4,5]C[6a])(H)3	H(CHHN)	N(Ge[4,5]N[5]2O[4]2)(C[6a]C[6a]2)(CH3)	C(NGe[4,5]C[6a])(H)3	H(CHHN)	N(Ge[4,5]N[5]2O[4]2)(C[6a]C[6a]2)(CH3)	109.4380	0.032	3	109.4380	0.001	3	109.4380	0.001	3	109.4380	0.001	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[3]-5:C-4:C-4:	C(NNb[3]C)(H)3	H(CHHN)	N(Nb[3]C[3]N[3]NN)(CH3)2	C(NNb[3]C)(H)3	H(CHHN)	N(Nb[3]C[3]N[3]NN)(CH3)2	109.4617	0.081	6	109.4617	0.007	6	109.4617	0.007	6	109.4834	0.004	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[4]-5:C-4:C-4:	C(NNb[4]C)(H)3	H(CHHN)	N(Nb[4]N[4]2NN)(CH3)2	C(NNb[4]C)(H)3	H(CHHN)	N(Nb[4]N[4]2NN)(CH3)2	109.4884	0.055	5	109.4884	0.003	5	109.4884	0.003	5	109.4834	0.004	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-5:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PDyNNO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PDyNNO)(CH3)2	109.4871	0.066	20	109.4871	0.004	20	109.4860	0.005	37	109.4834	0.004	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-5:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PTbNNO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PTbNNO)(CH3)2	109.4847	0.080	17	109.4847	0.006	17	109.4860	0.005	37	109.4834	0.004	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-5:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiZnN3)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiZnN3)(CH3)2	109.4896	0.062	8	109.4896	0.004	8	109.4896	0.004	8	109.4834	0.004	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-5:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]C[6a]N[4]2F)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]C[6a]N[4]2F)(CH3)2	109.4730	0.016	4	109.4730	0.000	4	109.4730	0.000	4	109.4834	0.004	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	6:4:3:	N-3:H-1:H-1:H-1:	C-4:	B[3x3,3x5,12x6]-6:C-4:C-3:	C(NB[3x3,3x5,12x6]C)(H)3	H(CHHN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Fe)(CH3)(CCH)	C(NB[3x3,3x5,12x6]C)(H)3	H(CHHN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Fe)(CH3)(CCH)	109.4430	0.057	3	109.4430	0.003	3	109.4430	0.003	3	109.4430	0.003	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	6:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb-6:C-4:C-4:	C(NNbC)(H)3	H(CHHN)	N(NbN[6]Cl2OO)(CH3)2	C(NNbC)(H)3	H(CHHN)	N(NbN[6]Cl2OO)(CH3)2	109.5168	0.063	6	109.5168	0.004	6	109.5168	0.004	6	109.5168	0.004	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	7:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[3,3]-7:C-4:C-4:	C(NNb[3,3]C)(H)3	H(CHHN)	N(Nb[3,3]C[3,3]N[3]O[3]NNO)(CH3)2	C(NNb[3,3]C)(H)3	H(CHHN)	N(Nb[3,3]C[3,3]N[3]O[3]NNO)(CH3)2	109.4780	0.028	14	109.4780	0.001	14	109.4745	0.001	20	109.4745	0.001	20	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:1:1:1:	4:	7:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[3,3]-7:C-4:C-4:	C(NNb[3,3]C)(H)3	H(CHHN)	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	C(NNb[3,3]C)(H)3	H(CHHN)	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	109.4662	0.022	6	109.4662	0.000	6	109.4745	0.001	20	109.4745	0.001	20	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:3:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	109.0670	0.040	4	109.0670	0.002	4	109.0670	0.002	4	109.2587	0.121	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:3:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	109.4830	0.045	4	109.4830	0.002	4	109.4830	0.002	4	109.2587	0.121	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:3:4:	N-3:O-2:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(OC)(H)2	H(CHNO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	C(NC[5a]C[6a])(OC)(H)2	H(CHNO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]N[6a])(CHHO)	109.7895	0.005	2	109.7895	0.000	2	109.2228	0.442	4	109.2587	0.121	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:3:4:	N-3:O-2:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(OH)(H)2	H(CHNO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	C(NC[5a]C[6a])(OH)(H)2	H(CHNO)	N(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(CHHO)	108.6560	0.199	2	108.6560	0.040	2	109.2228	0.442	4	109.2587	0.121	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:3:4:	N-3:O-2:H-1:H-1:	C-4:	C[6a]-3:B[5]-3:C-4:	C(NC[6a]B[5])(OB[5])(H)2	H(CHNO)	N(C[6a]C[6a]2)(B[5]O[5]2)(CHHO)	C(NC[6a]B[5])(OB[5])(H)2	H(CHNO)	N(C[6a]C[6a]2)(B[5]O[5]2)(CHHO)	109.2633	0.019	3	109.2633	0.000	3	109.2633	0.000	3	109.2587	0.121	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CC[3x6]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CC[3x6]O)(CCHH)(H)	109.5475	0.006	2	109.5475	0.000	2	109.3483	0.166	15	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.1525	0.042	2	109.1525	0.002	2	109.3483	0.166	15	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	109.5860	0.000	1	109.5860	0.000	1	109.3483	0.166	15	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	109.0030	0.041	2	109.0030	0.002	2	109.3483	0.166	15	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1307	0.105	6	109.1307	0.011	6	109.3483	0.166	15	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(CN)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(NCH)(CN)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	110.2240	0.027	2	110.2240	0.001	2	109.3483	0.166	15	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CC)(H)2	H(CCHN)	N(C[5]N[5]O[5])(CCHH)(H)	C(NC[5]H)(CC)(H)2	H(CCHN)	N(C[5]N[5]O[5])(CCHH)(H)	109.4035	0.040	2	109.4035	0.002	2	109.4035	0.002	2	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CC)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CC)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CCHH)(H)	108.9125	0.043	2	108.9125	0.002	2	108.9125	0.002	2	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CC)(H)2	H(CCHN)	N(C[6]C[5a,6]2)(CCHH)(H)	C(NC[6]H)(CC)(H)2	H(CCHN)	N(C[6]C[5a,6]2)(CCHH)(H)	109.0235	0.179	4	109.0235	0.032	4	109.0235	0.032	4	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.0345	0.321	4	109.0345	0.103	4	108.9927	0.704	7	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.6700	1.863	2	108.6700	3.469	2	108.9927	0.704	7	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.4710	0.000	1	109.4710	0.000	1	108.9927	0.704	7	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:S-2:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCH)(SC)(H)2	H(CHNS)	N(CC[6a]O)(CHHS)(H)	C(NCH)(SC)(H)2	H(CHNS)	N(CC[6a]O)(CHHS)(H)	108.5990	0.014	2	108.5990	0.000	2	108.5990	0.000	2	109.1593	0.268	32	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:3:	N-3:C-2:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CC)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CC)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(CCO)	109.5300	0.006	2	109.5300	0.000	2	109.5300	0.000	2	109.1023	0.048	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:3:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	109.0522	0.113	9	109.0522	0.013	9	109.0522	0.013	9	109.1023	0.048	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:3:	N-3:O-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(OC)(H)2	H(CHNO)	N(C[6a]C[6a]2)(CHHO)(CCO)	C(NC[6a]C)(OC)(H)2	H(CHNO)	N(C[6a]C[6a]2)(CHHO)(CCO)	108.9000	0.013	2	108.9000	0.000	2	108.9000	0.000	2	109.1023	0.048	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.8803	0.256	14	108.8803	0.066	14	108.8922	0.051	18	108.8908	2.489	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	108.9340	0.003	4	108.9340	0.000	4	108.8922	0.051	18	108.8908	2.489	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	108.3585	0.032	2	108.3585	0.001	2	108.3585	0.001	2	108.8908	2.489	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:O-2:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(OO)(H)2	H(CHNO)	N(C[5a]C[5a]N[5a])(CHHO)2	C(NC[5a]C)(OO)(H)2	H(CHNO)	N(C[5a]C[5a]N[5a])(CHHO)2	108.6885	0.115	4	108.6885	0.013	4	108.6885	0.013	4	108.8908	2.489	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:O-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	H(CHNO)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	H(CHNO)	N(C[6a]C[6a]2)(CHHO)2	108.9592	2.172	27	108.9592	4.719	27	108.9592	4.719	27	108.8908	2.489	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:3:1:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.5466	0.912	24	108.5466	0.832	24	108.6979	0.641	34	108.6210	0.913	38	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:3:1:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(CC)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(NCH)(CC)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.1132	0.073	8	109.1132	0.005	8	108.6979	0.641	34	108.6210	0.913	38	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:3:1:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(CN)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(NCH)(CN)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.8510	0.120	2	108.8510	0.014	2	108.6979	0.641	34	108.6210	0.913	38	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:3:1:	N-3:O-2:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(OH)(H)2	H(CHNO)	N(CHHO)(CCO)(H)	C(NCH)(OH)(H)2	H(CHNO)	N(CHHO)(CCO)(H)	109.0820	0.008	2	109.0820	0.000	2	109.0820	0.000	2	108.6210	0.913	38	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:3:1:	N-3:S-2:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(NCO)(SC)(H)2	H(CHNS)	N(CHHS)(CHS)(O)	C(NCO)(SC)(H)2	H(CHNS)	N(CHHS)(CHS)(O)	106.8540	2.396	2	106.8540	5.739	2	106.8540	5.739	2	108.6210	0.913	38	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:1:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	109.3990	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:2:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(CN)(H)2	H(CCHN)	N(CCHH)2(NO)	C(NCN)(CN)(H)2	H(CCHN)	N(CCHH)2(NO)	109.1333	0.120	4	109.1333	0.014	4	109.1333	0.014	4	109.0359	0.023	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:2:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:N-2:	C(NNS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(NC)	C(NNS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(NC)	108.9385	0.123	4	108.9385	0.015	4	108.9385	0.015	4	109.0359	0.023	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:3:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(CC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(NCC)(CC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.1974	0.220	33	109.1974	0.048	33	109.1974	0.048	33	109.1050	0.124	42	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:3:	N-3:O-2:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(OH)(H)2	H(CHNO)	N(CCHH)(CHHO)(CCO)	C(NCC)(OH)(H)2	H(CHNO)	N(CCHH)(CHHO)(CCO)	109.3885	0.828	2	109.3885	0.686	2	109.3885	0.686	2	109.1050	0.124	42	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:3:	N-3:O-2:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(OC)(H)2	H(CHNO)	N(SC[6a]OO)(CHHO)(CCH)	C(NCS)(OC)(H)2	H(CHNO)	N(SC[6a]OO)(CHHO)(CCH)	108.9107	0.051	3	108.9107	0.003	3	108.9107	0.003	3	109.1050	0.124	42	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:3:	N-3:S-2:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(SFe)(H)2	H(CHNS)	N(CCHH)(CHHS)(COO)	C(NCC)(SFe)(H)2	H(CHNS)	N(CCHH)(CHHS)(COO)	108.3460	0.020	4	108.3460	0.000	4	108.3460	0.000	4	109.1050	0.124	42	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(NCS)(CC)(H)2	H(CCHN)	N(CCCH)(CCHH)(SCOO)	C(NCS)(CC)(H)2	H(CCHN)	N(CCCH)(CCHH)(SCOO)	108.6745	0.008	2	108.6745	0.000	2	108.7685	0.012	4	108.6492	0.022	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(NCS)(CC)(H)2	H(CCHN)	N(CCHH)2(SCOO)	C(NCS)(CC)(H)2	H(CCHN)	N(CCHH)2(SCOO)	108.8625	0.021	2	108.8625	0.000	2	108.7685	0.012	4	108.6492	0.022	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CC)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CC)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.5480	0.025	2	108.5480	0.001	2	108.5480	0.001	2	108.6492	0.022	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.5120	0.031	2	108.5120	0.001	2	108.5120	0.001	2	108.6492	0.022	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:2:1:	4:	3:4:3:	N-3:S-2:O-2:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SIr)(OC)(H)	H(CNOS)	N(C[6a]C[6a]2)(CHOS)(CIrS)	C(NC[6a]C)(SIr)(OC)(H)	H(CNOS)	N(C[6a]C[6a]2)(CHOS)(CIrS)	108.3820	0.000	1	108.3820	0.000	1	108.3820	0.000	1	108.3820	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:3:1:	4:	4:3:1:	C[6a]-3:S-2:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	H(CC[6a]NS)	N(CC[6a]HS)(CC[6a]O)(H)	C(C[6a]C[6a]2)(SC[6a])(NCH)(H)	H(CC[6a]NS)	N(CC[6a]HS)(CC[6a]O)(H)	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	108.5550	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:2:4:1:	4:	3:4:1:	N-3:N-2:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(NC[6a])(CCl3)(H)	H(CCNN)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(NC[6a])(CCl3)(H)	H(CCNN)	N(C[6a]C[6a]2)(CCHN)(H)	107.9380	0.000	1	107.9380	0.000	1	107.9380	0.000	1	107.9380	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[6a]O)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(CC[6a]O)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	108.9095	0.039	2	108.9095	0.002	2	108.9095	0.002	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[4]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[4]C[4]2)(NC[6a]2)(H)2	H(CC[4]HN)	N(C[6a]C[6a]2)2(CC[4]HH)	C(C[4]C[4]2)(NC[6a]2)(H)2	H(CC[4]HN)	N(C[6a]C[6a]2)2(CC[4]HH)	108.8140	0.007	2	108.8140	0.000	2	108.8140	0.000	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2)(NC[6a]2)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)2(CC[5]HH)	C(C[5]C[5]2)(NC[6a]2)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)2(CC[5]HH)	108.5080	0.004	2	108.5080	0.000	2	108.5080	0.000	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:	C(C[5a]C[5a]N[5a])(NC[5]2)(H)2	H(CC[5a]HN)	N(C[5]N[5]O[5])2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(NC[5]2)(H)2	H(CC[5a]HN)	N(C[5]N[5]O[5])2(CC[5a]HH)	109.5425	0.016	2	109.5425	0.000	2	109.5425	0.000	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(NC[5a]C[6a])(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(NC[5a]C[6a])(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(C[6a]C[6a]2)(CC[6a]HH)	108.4710	0.030	2	108.4710	0.001	2	108.4710	0.001	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(C[6a]C[6a]2)(NC[6]2)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])2(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]2)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])2(CC[6a]HH)	109.2554	0.252	8	109.2554	0.063	8	109.2554	0.063	8	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6]-3:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C[6])(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(CC[6a]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C[6])(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(C[6]C[6]N[6])(CC[6a]HH)	108.7000	0.007	2	108.7000	0.000	2	108.7000	0.000	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])2(CC[6a]HH)	C(C[6a]C[6a,6a]C[6a])(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])2(CC[6a]HH)	109.1545	0.035	2	109.1545	0.001	2	108.7029	0.076	45	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CC[6a]HH)	108.8448	0.211	16	108.8448	0.044	16	108.7029	0.076	45	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)2(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)2(CC[6a]HH)	108.4387	0.253	7	108.4387	0.064	7	108.7029	0.076	45	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CC[6a]HH)	109.0200	0.033	2	109.0200	0.001	2	108.7029	0.076	45	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])2(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])2(CC[6a]HH)	108.5955	0.202	17	108.5955	0.041	17	108.7029	0.076	45	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)2(CC[6a]HH)	C(C[6a]C[6a]N[6a])(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)2(CC[6a]HH)	108.5700	0.000	1	108.5700	0.000	1	108.7029	0.076	45	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(NC[6a]C[5])(CC[6a]HH)	108.5850	0.017	2	108.5850	0.000	2	108.5850	0.000	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(CCC)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)	C(NC[5a]C[6a])(CCC)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)	108.7375	0.019	2	108.7375	0.000	2	108.7375	0.000	2	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(NC[6]2)(COO)(H)2	H(CCHN)	N(C[6]C[6]N[6])2(CCHH)	C(NC[6]2)(COO)(H)2	H(CCHN)	N(C[6]C[6]N[6])2(CCHH)	108.7450	0.000	1	108.7450	0.000	1	108.7450	0.000	1	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	108.5747	0.125	4	108.5747	0.016	4	108.7830	1.456	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	108.3743	1.080	6	108.3743	1.166	6	108.7830	1.456	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5]O)(CCHH)	109.0865	0.016	2	109.0865	0.000	2	108.7830	1.456	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	109.1178	1.670	8	109.1178	2.790	8	108.7830	1.456	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	106.5320	0.314	2	106.5320	0.099	2	108.6983	0.620	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	108.6955	0.029	2	108.6955	0.001	2	108.6983	0.620	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])2(CCHH)	C(NC[6a]2)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])2(CCHH)	108.7045	0.032	2	108.7045	0.001	2	108.6983	0.620	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CCHH)	C(NC[6a]2)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(C[6a]N[6a]2)(CCHH)	109.0033	0.295	12	109.0033	0.087	12	108.6983	0.620	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(NC[6a]2)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	109.0310	0.010	2	109.0310	0.000	2	108.6983	0.620	20	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(NCH)(H)2	H(CHNN)	N(C[6a]C[6a]2)2(CHHN)	C(NC[6a]2)(NCH)(H)2	H(CHNN)	N(C[6a]C[6a]2)2(CHHN)	109.1310	2.198	4	109.1310	4.832	4	109.1310	4.832	4	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:3:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(N[5]C[5]N[5])(NC[6a]2)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)2(CN[5]HH)	C(N[5]C[5]N[5])(NC[6a]2)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)2(CN[5]HH)	109.1942	0.087	4	109.1942	0.008	4	109.1942	0.008	4	108.7956	0.536	118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[5,5,6]O)(CCHH)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[5,5,6]O)(CCHH)(H)	108.9765	0.023	2	108.9765	0.001	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	108.5410	0.815	2	108.5410	0.664	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.9951	0.556	19	108.9951	0.309	19	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CN[6]S)(CCHH)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CN[6]S)(CCHH)(H)	109.0895	0.039	4	109.0895	0.002	4	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]N)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]N)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1102	0.086	6	109.1102	0.007	6	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]O)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]O)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.5004	0.090	5	109.5004	0.008	5	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CClC)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CClC)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.9720	0.154	5	108.9720	0.024	5	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHP)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CHP)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	110.2510	0.017	2	110.2510	0.000	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[3x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[3x6]O)(CCHH)(H)	109.9120	0.164	4	109.9120	0.027	4	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[4x6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[4x6]O)(CCHH)(H)	109.7910	0.027	2	109.7910	0.001	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	108.9714	1.420	36	108.9714	2.016	36	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	109.1428	0.931	4	109.1428	0.866	4	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.2940	0.335	5	109.2940	0.112	5	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5]H)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5]H)(CCHH)(H)	109.6995	0.040	2	109.6995	0.002	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.0112	0.376	42	109.0112	0.141	42	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	109.6015	0.016	2	109.6015	0.000	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	109.3025	0.370	14	109.3025	0.137	14	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	108.7357	0.287	16	108.7357	0.083	16	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	110.0575	0.015	2	110.0575	0.000	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	111.2633	1.276	3	111.2633	1.628	3	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]C[6])(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]C[6])(CCHH)(H)	110.1250	0.000	1	110.1250	0.000	1	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]Cr)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]Cr)(CCHH)(H)	110.4500	0.240	2	110.4500	0.058	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1026	0.853	48	109.1026	0.727	48	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CN[5]S)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CN[5]S)(CCHH)(H)	110.0615	0.028	2	110.0615	0.001	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CN[6]O)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CN[6]O)(CCHH)(H)	112.9630	0.768	2	112.9630	0.590	2	109.1812	0.826	232	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:O-1:	C(COO)(NCO)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(O)	C(COO)(NCO)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(O)	110.0310	0.021	2	110.0310	0.000	2	110.0310	0.000	2	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(CC[5a]H)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]H)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.9030	0.049	2	109.9030	0.002	2	109.9030	0.002	2	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]C)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]C)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.4865	0.039	2	109.4865	0.002	2	109.4291	0.003	8	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]O)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]O)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.4100	0.052	6	109.4100	0.003	6	109.4291	0.003	8	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[5]C[5]O[5])(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[5a,6]N[6])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[5a,6]N[6])(CC[5]HH)(H)	108.4490	0.256	2	108.4490	0.066	2	108.4490	0.066	2	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]O[5])(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[5,6a]N[6a])(CC[5]HH)(H)	C(C[5]C[5]O[5])(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[5,6a]N[6a])(CC[5]HH)(H)	108.5080	0.631	2	108.5080	0.398	2	108.9395	0.302	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]N[5]2)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	109.5255	0.040	2	109.5255	0.002	2	108.9395	0.302	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]N[5]2)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]N[6a]2)(CC[5]HH)(H)	C(C[5]N[5]2)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]N[6a]2)(CC[5]HH)(H)	108.7850	0.055	2	108.7850	0.003	2	108.9395	0.302	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	H(CC[5a]HN)	N(C[5a]N[5a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	H(CC[5a]HN)	N(C[5a]N[5a]2)(CC[5a]HH)(H)	108.3065	0.005	2	108.3065	0.000	2	108.3065	0.000	2	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[5a,6]N[6])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[5a,6]N[6])(CC[5a]HH)(H)	109.1900	3.598	2	109.1900	12.944	2	109.0903	2.614	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2)(CC[5a]HH)(H)	108.8875	0.011	2	108.8875	0.000	2	109.0903	2.614	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2)(CC[5a]HH)(H)	109.1935	0.026	2	109.1935	0.001	2	109.0903	2.614	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]2)(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]2)(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	109.3570	0.000	1	109.3570	0.000	1	108.9994	1.809	57	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	108.7555	0.225	6	108.7555	0.051	6	108.9994	1.809	57	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	109.0935	1.446	44	109.0935	2.090	44	108.9994	1.809	57	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	107.1020	1.706	2	107.1020	2.909	2	108.9994	1.809	57	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]N[6a])(CC[5a]HH)(H)	109.2935	0.018	2	109.2935	0.000	2	108.9994	1.809	57	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	109.0865	0.035	2	109.0865	0.001	2	108.9994	1.809	57	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6]C[6]2)(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	108.6747	0.473	10	108.6747	0.224	10	108.6064	0.178	14	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	108.4355	0.211	4	108.4355	0.045	4	108.6064	0.178	14	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	103.2890	2.752	2	103.2890	7.574	2	107.5214	7.924	8	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	108.9145	0.053	2	108.9145	0.003	2	107.5214	7.924	8	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	108.9410	0.204	4	108.9410	0.042	4	107.5214	7.924	8	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]C[5])(CC[6a]HH)(H)	109.2848	0.579	8	109.2848	0.335	8	109.2497	0.266	10	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]C[6])(CC[6a]HH)(H)	109.1095	0.016	2	109.1095	0.000	2	109.2497	0.266	10	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(C[6a]C[6a,6a]2)(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	109.2204	0.507	7	109.2204	0.257	7	109.1280	0.150	29	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	109.0812	0.335	18	109.0812	0.112	18	109.1280	0.150	29	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	109.1767	0.457	4	109.1767	0.208	4	109.1280	0.150	29	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]2)(CC[6a]HH)(H)	108.5125	0.320	4	108.5125	0.103	4	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5,6a]N[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5,6a]N[5])(CC[6a]HH)(H)	108.4275	0.074	2	108.4275	0.006	2	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)(H)	108.6430	0.064	2	108.6430	0.004	2	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]O[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]O[5])(CC[6a]HH)(H)	109.1370	0.157	6	109.1370	0.025	6	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]S[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]S[5])(CC[6a]HH)(H)	108.6260	0.145	4	108.6260	0.021	4	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]2)(CC[6a]HH)(H)	108.9367	0.322	9	108.9367	0.104	9	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]S[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]S[5])(CC[6a]HH)(H)	109.1160	0.119	6	109.1160	0.014	6	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]N[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]N[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]N[5]2)(CC[6a]HH)(H)	107.8025	0.511	2	107.8025	0.261	2	108.8071	0.173	35	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	108.6230	0.054	2	108.6230	0.003	2	108.8172	0.249	31	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	108.8833	0.430	15	108.8833	0.185	15	108.8172	0.249	31	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]2)(CC[6a]HH)(H)	108.1665	0.254	4	108.1665	0.065	4	108.8172	0.249	31	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	109.0090	0.510	6	109.0090	0.260	6	108.8172	0.249	31	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a,6a]N[5a])(CC[6a]HH)(H)	109.5655	0.021	2	109.5655	0.000	2	108.8172	0.249	31	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(H)	108.4935	0.021	2	108.4935	0.000	2	108.8172	0.249	31	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]N[6])(CC[6a]HH)(H)	108.3110	0.041	2	108.3110	0.002	2	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]N[6])(CC[6a]HH)(H)	109.0587	0.285	13	109.0587	0.081	13	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(H)	108.8847	0.361	29	108.8847	0.131	29	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(H)	109.0357	0.369	17	109.0357	0.136	17	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6])(CC[6a]HH)(H)	109.0070	0.020	2	109.0070	0.000	2	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	108.3870	0.062	2	108.3870	0.004	2	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]2)(CC[6a]HH)(H)	109.8770	0.000	1	109.8770	0.000	1	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(H)	109.6665	0.168	6	109.6665	0.028	6	109.0043	0.177	72	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a,6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	109.7490	0.175	5	109.7490	0.031	5	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	110.2140	2.237	2	110.2140	5.005	2	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]B[6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]B[6a]C[6a])(CC[6a]HH)(H)	109.6565	0.005	2	109.6565	0.000	2	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5,6a]C[6a])(CC[6a]HH)(H)	109.2000	0.381	4	109.2000	0.145	4	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	108.9790	0.962	9	108.9790	0.926	9	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(H)	108.8906	0.250	5	108.8906	0.063	5	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]N[6a])(CC[6a]HH)(H)	108.8744	0.281	28	108.8744	0.079	28	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	108.6645	0.045	2	108.6645	0.002	2	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(H)	109.4879	0.662	7	109.4879	0.438	7	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(H)	108.9711	0.607	7	108.9711	0.369	7	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	108.8267	0.841	175	108.8267	0.707	175	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	108.9733	0.548	100	108.9733	0.300	100	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	108.8470	0.014	2	108.8470	0.000	2	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	108.9775	0.527	65	108.9775	0.278	65	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	108.9412	0.568	4	108.9412	0.323	4	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	108.7348	0.602	39	108.7348	0.363	39	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	108.2780	0.000	1	108.2780	0.000	1	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	109.0206	0.363	15	109.0206	0.132	15	108.9170	0.471	472	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	N[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[6]H)(H)2	H(CC[6a]HN)	N(N[6]C[5,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6]H)(H)2	H(CC[6a]HN)	N(N[6]C[5,6]C[6])(CC[6a]HH)(H)	109.6363	0.108	3	109.6363	0.012	3	109.6363	0.012	3	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(COO)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(COO)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	108.9173	0.234	6	108.9173	0.055	6	108.9173	0.055	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CNN)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CNN)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	108.7440	0.238	2	108.7440	0.056	2	108.9845	0.220	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CNO)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CNO)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	108.6385	0.015	2	108.6385	0.000	2	108.9845	0.220	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(COO)(H)2	H(CCHN)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(NC[5a]H)(COO)(H)2	H(CCHN)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	109.5710	0.024	2	109.5710	0.001	2	108.9845	0.220	6	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CNO)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CNO)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	108.3410	0.000	1	108.3410	0.000	1	108.9594	0.161	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(COO)(H)2	H(CCHN)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(COO)(H)2	H(CCHN)	N(C[6]C[5a,6]N[6])(CCHH)(H)	108.9900	0.528	4	108.9900	0.279	4	108.9594	0.161	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(COO)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(COO)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	109.0835	0.051	4	109.0835	0.003	4	108.9594	0.161	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	108.9385	0.025	2	108.9385	0.001	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.4508	0.237	6	109.4508	0.056	6	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	108.8850	0.057	2	108.8850	0.003	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.0050	0.014	2	109.0050	0.000	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	109.2350	0.023	2	109.2350	0.001	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	108.6825	0.060	2	108.6825	0.004	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	108.0420	0.017	2	108.0420	0.000	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	110.3552	1.861	6	110.3552	3.465	6	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	107.8900	0.000	1	107.8900	0.000	1	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	109.2920	0.013	2	109.2920	0.000	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CN[6]O)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN[6]O)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.9380	0.016	2	109.9380	0.000	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]B[6a]C[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]B[6a]C[6a])(CCHH)(H)	109.8385	0.005	2	109.8385	0.000	2	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.7477	0.045	4	109.7477	0.002	4	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.7503	0.524	6	109.7503	0.275	6	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(COO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.8806	0.394	28	108.8806	0.155	28	109.2259	0.657	69	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(NCC)(NCH)(H)2	H(CHNN)	N(CN[6]O)(CHHN)(H)	C(NCC)(NCH)(H)2	H(CHNN)	N(CN[6]O)(CHHN)(H)	109.0165	0.178	4	109.0165	0.032	4	109.0165	0.032	4	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(H)2	H(CHNN)	N(C[5a]N[5a]S[5a])(CHHN)(H)	C(NC[5a]H)2(H)2	H(CHNN)	N(C[5a]N[5a]S[5a])(CHHN)(H)	108.6082	0.039	4	108.6082	0.002	4	108.6082	0.002	4	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(H)2	H(CHNN)	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	H(CHNN)	N(C[6a]C[6a]N[6a])(CHHN)(H)	108.1928	1.698	4	108.1928	2.882	4	108.1928	2.882	4	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:P-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	108.0680	0.041	2	108.0680	0.002	2	108.0680	0.002	2	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5]C[5]N[5])(NC[6a]H)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)(H)	C(N[5]C[5]N[5])(NC[6a]H)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)(H)	108.5290	0.087	4	108.5290	0.008	4	108.5290	0.008	4	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(N[5a]C[5a,6a]N[5a])(NC[5a]H)(H)2	H(CN[5a]HN)	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(NC[5a]H)(H)2	H(CN[5a]HN)	N(C[5a]C[5a]N[5a])(CN[5a]HH)(H)	108.8700	0.004	2	108.8700	0.000	2	108.8700	0.000	2	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a,6a]C[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	108.8540	0.010	2	108.8540	0.000	2	108.9212	0.060	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a,6a]N[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	108.8645	0.013	2	108.8645	0.000	2	108.9212	0.060	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	109.1270	0.331	3	109.1270	0.109	3	108.9212	0.060	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]N[6a])(CN[5a]HH)(H)	C(N[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]N[6a])(CN[5a]HH)(H)	108.8930	0.000	1	108.8930	0.000	1	108.9212	0.060	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5a]C[5a]S[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	C(N[5a]C[5a]S[5a])(NC[6a]H)(H)2	H(CN[5a]HN)	N(C[6a]C[6a]2)(CN[5a]HH)(H)	108.5800	0.000	1	108.5800	0.000	1	108.9212	0.060	9	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:1:	N[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[6]C[6]2)(NC[6a]H)(H)2	H(CN[6]HN)	N(C[6a]C[6a]2)(CN[6]HH)(H)	C(N[6]C[6]2)(NC[6a]H)(H)2	H(CN[6]HN)	N(C[6a]C[6a]2)(CN[6]HH)(H)	108.9700	0.094	8	108.9700	0.009	8	108.9700	0.009	8	108.9924	0.651	1118	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:2:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:N-2:	C(CCC)(NCN)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(NC)	C(CCC)(NCN)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(NC)	109.1250	0.028	2	109.1250	0.001	2	109.1250	0.001	2	109.1787	0.182	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-2:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(CN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]N[6a])(CC[6a]HH)(CN)	109.7695	0.054	2	109.7695	0.003	2	109.7695	0.003	2	109.1787	0.182	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(NO)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(NO)	108.8060	0.000	1	108.8060	0.000	1	108.8060	0.000	1	109.1787	0.182	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:2:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	108.8280	0.038	2	108.8280	0.001	2	108.8280	0.001	2	109.1787	0.182	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(COO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(COO)	109.1735	0.013	2	109.1735	0.000	2	109.3397	0.083	3	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(CHO)	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(CHO)	109.6720	0.000	1	109.6720	0.000	1	109.3397	0.083	3	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(C[6]C[6]N[6])(NC[6a]N)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(NPdC)	C(C[6]C[6]N[6])(NC[6a]N)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(NPdC)	108.0995	0.029	2	108.0995	0.001	2	108.0995	0.001	2	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(CCO)	108.4985	0.016	2	108.4985	0.000	2	108.9196	0.046	17	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(CCO)	108.9195	0.066	2	108.9195	0.004	2	108.9196	0.046	17	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(CNO)	109.0200	0.031	2	109.0200	0.001	2	108.9196	0.046	17	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CCO)	108.9833	0.240	6	108.9833	0.058	6	108.9196	0.046	17	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)(COO)	108.9714	0.091	5	108.9714	0.008	5	108.9196	0.046	17	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(CCO)	108.7385	0.066	2	108.7385	0.004	2	108.8537	0.042	3	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(CCO)	109.0840	0.000	1	109.0840	0.000	1	108.8537	0.042	3	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a,6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHO)	C(C[6a]C[6a,6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHO)	109.2705	0.018	2	109.2705	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CCO)	C(C[6a]C[6a,6a]C[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CCO)	108.9415	0.005	2	108.9415	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a,6a])(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a,6a])(CC[6a]HH)(CC[6a]O)	108.2070	0.021	2	108.2070	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(CC[6a]O)	109.1365	0.015	2	109.1365	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	108.7343	0.484	75	108.7343	0.235	75	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCS)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCS)	108.6485	0.049	4	108.6485	0.002	4	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]O)	109.2215	0.032	2	109.2215	0.001	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[4]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[4]O)	108.8760	0.136	5	108.8760	0.019	5	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]O)	108.5415	0.018	2	108.5415	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]O)	107.9773	1.454	6	107.9773	2.114	6	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]S)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]S)	109.4425	1.074	2	109.4425	1.154	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)	109.0697	0.306	17	109.0697	0.094	17	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]S)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]S)	108.5395	0.289	4	108.5395	0.083	4	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CNN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CNN)	108.8570	0.000	1	108.8570	0.000	1	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CNS)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CNS)	108.2490	1.106	2	108.2490	1.223	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(COO)	108.6880	0.017	2	108.6880	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CCC)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CCC)	108.6140	0.006	2	108.6140	0.000	2	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(COO)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(COO)	108.8230	0.000	1	108.8230	0.000	1	108.7561	0.313	133	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	108.4660	0.004	2	108.4660	0.000	2	108.4660	0.000	2	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:P-3:	C(C[6a]C[6a]2)(NC[6a]P)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(POO)	C(C[6a]C[6a]2)(NC[6a]P)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(POO)	108.6960	0.000	1	108.6960	0.000	1	108.6960	0.000	1	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	N[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NN[5a]C)(H)2	H(CC[6a]HN)	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NN[5a]C)(H)2	H(CC[6a]HN)	N(N[5a]C[5a]2)(CC[6a]HH)(CNO)	109.3625	0.016	2	109.3625	0.000	2	109.3625	0.000	2	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	N[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NN[6]C)(H)2	H(CC[6a]HN)	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NN[6]C)(H)2	H(CC[6a]HN)	N(N[6]C[6]2)(CC[6a]HH)(CC[6a]O)	108.3975	0.021	2	108.3975	0.000	2	108.3975	0.000	2	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:B-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(BC[6]N)(H)2	H(CBHN)	N(C[6a]C[6a]2)(CBHH)(CCO)	C(NC[6a]C)(BC[6]N)(H)2	H(CBHN)	N(C[6a]C[6a]2)(CBHH)(CCO)	106.0255	0.011	2	106.0255	0.000	2	106.3605	0.067	6	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:B-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(BHN)(H)2	H(CBHN)	N(C[6a]C[6a]2)(CBHH)(CCO)	C(NC[6a]C)(BHN)(H)2	H(CBHN)	N(C[6a]C[6a]2)(CBHH)(CCO)	106.5280	0.012	4	106.5280	0.000	4	106.3605	0.067	6	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CCH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(CCO)	109.0360	0.052	2	109.0360	0.003	2	109.0300	0.001	3	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CCH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(COO)	C(NC[5a]C)(CCH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(COO)	109.0180	0.000	1	109.0180	0.000	1	109.0300	0.001	3	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	108.1259	0.789	7	108.1259	0.622	7	108.8739	1.746	76	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(COO)	107.7827	1.784	4	107.7827	3.182	4	108.8739	1.746	76	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CCO)	109.3800	0.014	2	109.3800	0.000	2	108.8739	1.746	76	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	108.9000	0.967	36	108.9000	0.936	36	108.8739	1.746	76	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CN[6]O)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CN[6]O)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	109.3663	0.092	9	109.3663	0.008	9	108.8739	1.746	76	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	109.0526	2.071	18	109.0526	4.287	18	108.8739	1.746	76	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)2(H)2	H(CHNN)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	C(NC[5a]N)2(H)2	H(CHNN)	N(C[5a]C[5a]N[5a])(CHHN)(NOO)	108.8903	0.114	6	108.8903	0.013	6	108.8903	0.013	6	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:S-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)(CHS)	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)(CHS)	108.3805	0.053	2	108.3805	0.003	2	108.3805	0.003	2	108.7515	0.830	258	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCC)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	C(CCC)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	109.4125	0.098	4	109.4125	0.010	4	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	109.0980	0.018	2	109.0980	0.000	2	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	107.9313	1.121	4	107.9313	1.257	4	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	109.0094	0.267	11	109.0094	0.071	11	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCP)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	C(CCP)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	109.2490	0.044	2	109.2490	0.002	2	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHO)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CHO)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	105.9477	9.187	2	105.9477	84.403	2	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	109.1645	0.057	2	109.1645	0.003	2	108.7184	4.264	27	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(CC[6a]O)(NC[5a]S)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[6a]O)(NC[5a]S)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	109.0595	0.005	2	109.0595	0.000	2	109.0595	0.000	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[5a]N)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(CC[5a]N)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.5832	0.935	4	109.5832	0.874	4	109.2135	0.853	6	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]O)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]O)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.4740	0.018	2	108.4740	0.000	2	109.2135	0.853	6	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(CC[6a]C[6])(NC[6a]S)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(CC[6a]C[6])(NC[6a]S)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	109.7145	0.019	2	109.7145	0.000	2	109.7145	0.000	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)2	109.0628	0.467	11	109.0628	0.218	11	108.8967	0.305	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	109.1570	0.051	2	109.1570	0.003	2	108.8967	0.305	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	108.1140	0.243	3	108.1140	0.059	3	108.8967	0.305	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	H(CC[5a]HN)	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	H(CC[5a]HN)	N(C[5a]N[5a]S[5a])(CC[5a]HH)2	108.8135	0.300	4	108.8135	0.090	4	108.8135	0.090	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]2)(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	C(C[5a]C[5a]2)(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	108.9082	0.247	6	108.9082	0.061	6	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	108.3695	0.015	2	108.3695	0.000	2	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	109.5380	0.203	5	109.5380	0.041	5	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)2	109.0720	0.359	3	109.0720	0.129	3	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CCHH)	108.8720	0.013	4	108.8720	0.000	4	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CH3)	108.5240	4.001	2	108.5240	16.006	2	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5a]N[5a]2)(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6a]C)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[5]HH)	109.1000	0.000	1	109.1000	0.000	1	108.9883	0.889	23	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6]C[6]N[6])(NC[6]C)(H)2	H(CC[6]HN)	N(C[6]C[6]2)(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(NC[6]C)(H)2	H(CC[6]HN)	N(C[6]C[6]2)(CC[6a]HH)(CC[6]HH)	108.5152	0.044	4	108.5152	0.002	4	108.5152	0.002	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[3,6]C[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(C[6]C[3,6]C[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	109.8405	0.012	2	109.8405	0.000	2	108.8214	0.354	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]2)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	108.8240	0.884	4	108.8240	0.781	4	108.8214	0.354	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(CH3)	108.6470	0.031	2	108.6470	0.001	2	108.8214	0.354	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	108.4137	0.055	3	108.4137	0.003	3	108.8214	0.354	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]N[6a])(CC[6]HH)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]N[6a])(CC[6]HH)2	108.6295	0.221	2	108.6295	0.049	2	108.8214	0.354	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CC[6]HH)	108.7907	0.315	3	108.7907	0.099	3	108.8214	0.354	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6,6]Se)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6,6]Se)(CC[6a]HH)2	109.4210	0.112	4	109.4210	0.012	4	109.4210	0.012	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[4]C)(H)2	H(CC[6a]HN)	N(C[4]S[4]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[4]C)(H)2	H(CC[6a]HN)	N(C[4]S[4]2)(CC[6a]HH)(CH3)	109.1872	0.277	5	109.1872	0.077	5	109.1872	0.077	5	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4]2)(CC[6a]HH)(SC[6a]OO)	109.0525	0.486	4	109.0525	0.236	4	109.0525	0.236	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[4a]C)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[4a]C)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)2	108.8955	0.028	4	108.8955	0.001	4	109.0273	0.022	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[4a]C)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[4a]C)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)2	109.0713	0.146	12	109.0713	0.021	12	109.0273	0.022	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]2H)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]2H)(CC[6a]HH)	108.7193	0.282	8	108.7193	0.080	8	108.8883	0.336	21	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)2	108.8293	0.114	3	108.8293	0.013	3	108.8883	0.336	21	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]S[5])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]S[5])(CC[6a]HH)(CH3)	109.6570	1.022	4	109.6570	1.045	4	108.8883	0.336	21	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]N[5]S[5])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]N[5]S[5])(CC[6a]HH)(CH3)	108.6308	0.037	6	108.6308	0.001	6	108.8883	0.336	21	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	109.2050	0.059	2	109.2050	0.004	2	109.2050	0.004	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	109.2900	0.042	4	109.2900	0.002	4	109.1766	0.014	9	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	109.0280	0.052	2	109.0280	0.003	2	109.1766	0.014	9	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]N[5a]S[5a])(CC[6a]HH)2	109.1243	0.019	3	109.1243	0.000	3	109.1766	0.014	9	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(SC[6a]OO)	109.4445	0.079	4	109.4445	0.006	4	109.4973	0.010	6	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	109.6030	0.008	2	109.6030	0.000	2	109.4973	0.010	6	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:B-4:	C(C[6a]C[6a]2)(NC[6]B)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(BF3)	C(C[6a]C[6a]2)(NC[6]B)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(BF3)	108.4680	1.117	2	108.4680	1.248	2	108.4680	1.248	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	108.4540	1.144	2	108.4540	1.309	2	109.1031	0.224	18	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(CCHH)	108.9688	0.331	4	108.9688	0.110	4	109.1031	0.224	18	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(CH3)	109.3845	0.048	4	109.3845	0.002	4	109.1031	0.224	18	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]N[6]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]N[6]2)(CC[6a]HH)2	109.0700	0.470	4	109.0700	0.221	4	109.1031	0.224	18	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(CC[6]HH)	109.3137	0.169	4	109.3137	0.028	4	109.1031	0.224	18	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6])(CC[6a]HH)(SC[6a]OO)	109.2463	0.356	4	109.2463	0.127	4	108.9057	0.176	9	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	108.6332	0.219	5	108.6332	0.048	5	108.9057	0.176	9	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	108.8510	0.015	4	108.8510	0.000	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(CC[6a]HH)	108.5715	0.013	2	108.5715	0.000	2	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	107.9135	0.057	2	107.9135	0.003	2	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	108.5635	0.206	2	108.5635	0.042	2	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.5213	0.479	38	108.5213	0.230	38	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]HH)	108.2365	0.012	2	108.2365	0.000	2	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[5]HH)	108.2332	0.598	4	108.2332	0.358	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	108.3630	0.061	3	108.3630	0.004	3	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	108.3780	0.053	4	108.3780	0.003	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	108.4620	0.000	1	108.4620	0.000	1	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	108.7497	1.001	87	108.7497	1.003	87	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	108.6887	0.100	4	108.6887	0.010	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CH3)	108.4778	1.227	6	108.4778	1.505	6	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	108.5840	0.234	10	108.5840	0.055	10	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	109.0517	0.237	36	109.0517	0.056	36	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CH3)	108.9360	0.044	2	108.9360	0.002	2	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)2	108.6735	0.202	12	108.6735	0.041	12	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)2	108.5288	0.290	4	108.5288	0.084	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[6]HH)	108.5323	0.082	4	108.5323	0.007	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	108.6824	0.169	5	108.6824	0.029	5	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	108.4748	1.061	42	108.4748	1.125	42	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CC[6]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(CC[6]HH)	108.8158	0.065	4	108.8158	0.004	4	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)2	108.7538	0.290	18	108.7538	0.084	18	108.6713	0.564	296	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[5a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	108.6720	0.020	2	108.6720	0.000	2	108.8277	1.484	26	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	109.3560	0.010	2	109.3560	0.000	2	108.8277	1.484	26	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	108.1292	1.762	10	108.1292	3.106	10	108.8277	1.484	26	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(SC[6a]OO)	109.4860	0.230	4	109.4860	0.053	4	108.8277	1.484	26	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	109.2786	0.146	8	109.2786	0.021	8	108.8277	1.484	26	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:Si-4:	C(C[6a]C[6a]2)(NC[6a]Si)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(SiC3)	C(C[6a]C[6a]2)(NC[6a]Si)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(SiC3)	108.5530	0.076	2	108.5530	0.006	2	108.5530	0.006	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C[6])(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(C[6]C[6]2H)(CC[6a]HH)	C(C[6a]C[6a]N[6a])(NC[6a]C[6])(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(C[6]C[6]2H)(CC[6a]HH)	108.2990	0.006	2	108.2990	0.000	2	108.2990	0.000	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)2	C(NC[5]C)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)2	108.9720	0.188	7	108.9720	0.035	7	108.9720	0.035	7	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(COO)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	109.0745	0.040	4	109.0745	0.002	4	109.0745	0.002	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCC)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCC)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	109.3870	0.000	1	109.3870	0.000	1	108.5891	0.321	7	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCH)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	108.9210	0.016	2	108.9210	0.000	2	108.5891	0.321	7	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	108.2237	0.421	4	108.2237	0.178	4	108.5891	0.321	7	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-3:S-4:C-4:	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[6]O[6])(SC[6a]OO)(CCHH)	108.7885	0.009	2	108.7885	0.000	2	108.7885	0.000	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.3651	0.199	12	108.3651	0.039	12	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.4885	0.006	2	108.4885	0.000	2	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.4803	0.153	3	108.4803	0.023	3	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CClC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CClC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.8005	0.006	4	108.8005	0.000	4	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	111.7297	1.416	4	111.7297	2.006	4	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	109.1685	0.011	2	109.1685	0.000	2	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.8220	0.000	1	108.8220	0.000	1	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.7655	0.470	48	108.7655	0.221	48	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	108.6769	0.304	11	108.6769	0.092	11	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	108.8722	1.315	6	108.8722	1.729	6	108.8334	0.696	93	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	108.4215	0.013	2	108.4215	0.000	2	108.7020	0.105	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CC[6]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CC[6]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	108.9825	0.008	2	108.9825	0.000	2	108.7020	0.105	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(PC[6a]2O)(CCHH)	C(NC[6a]P)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(PC[6a]2O)(CCHH)	108.5855	0.040	2	108.5855	0.002	2	108.5855	0.002	2	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.0664	0.708	7	109.0664	0.501	7	109.1259	0.204	22	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.1305	0.293	11	109.1305	0.086	11	109.1259	0.204	22	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.2170	0.347	4	109.2170	0.120	4	109.1259	0.204	22	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(NCH)(H)2	H(CHNN)	N(CC[6]O)(CHHN)(CH3)	C(NCC)(NCH)(H)2	H(CHNN)	N(CC[6]O)(CHHN)(CH3)	109.0173	0.191	4	109.0173	0.036	4	109.0173	0.036	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(NCH)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)(NCH)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CHHN)2	109.3955	2.144	4	109.3955	4.596	4	109.0897	1.609	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(NNS)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(NC[6a]C)(NNS)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	110.1125	0.005	2	110.1125	0.000	2	109.0897	1.609	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)2(H)2	H(CHNN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	C(NC[6a]C)2(H)2	H(CHNN)	N(C[6a]C[6a]2)(CC[5a]HH)(CHHN)	109.0790	0.231	6	109.0790	0.053	6	109.0897	1.609	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)2(H)2	H(CHNN)	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	C(NC[6a]C)2(H)2	H(CHNN)	N(C[6a]C[6a]N[6a])(CHHN)(CH3)	108.2885	1.297	4	108.2885	1.682	4	109.0897	1.609	16	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:P-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.4993	0.044	4	108.4993	0.002	4	108.8357	0.161	20	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:P-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PC[5]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[5]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.8390	0.438	12	108.8390	0.192	12	108.8357	0.161	20	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:P-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.1620	0.141	4	109.1620	0.020	4	108.8357	0.161	20	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:S-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)2	108.3407	0.212	58	108.3407	0.045	58	108.3407	0.045	58	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:Se-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(SeFe2)(H)2	H(CSeHN)	N(C[6a]C[6a]2)(CSeHH)2	C(NC[6a]C)(SeFe2)(H)2	H(CSeHN)	N(C[6a]C[6a]2)(CSeHH)2	108.2698	0.098	11	108.2698	0.010	11	108.2698	0.010	11	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(N[5]C[5]2)(NC[6a]C)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)(CH3)	C(N[5]C[5]2)(NC[6a]C)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)(CH3)	108.5330	0.033	2	108.5330	0.001	2	108.7192	0.061	12	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(N[5]C[5]N[5])(NC[6a]C)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)2	108.7564	0.254	10	108.7564	0.065	10	108.7192	0.061	12	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	N[6]-3:N-3:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(N[6]C[6]2)(NC[4]C)(H)2	H(CN[6]HN)	N(C[4]C[4]2)(CN[6]HH)2	C(N[6]C[6]2)(NC[4]C)(H)2	H(CN[6]HN)	N(C[4]C[4]2)(CN[6]HH)2	108.8236	0.195	7	108.8236	0.038	7	108.8236	0.038	7	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CC[6a]O)(CHHS)2	C(SFe2)(NCC)(H)2	H(CHNS)	N(CC[6a]O)(CHHS)2	108.3815	0.130	8	108.3815	0.017	8	108.3815	0.017	8	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	3:4:4:	Se-3:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(SeFe2)(NCC)(H)2	H(CSeHN)	N(CC[6a]O)(CSeHH)2	C(SeFe2)(NCC)(H)2	H(CSeHN)	N(CC[6a]O)(CSeHH)2	108.3042	0.248	4	108.3042	0.061	4	108.3042	0.061	4	108.7649	0.632	803	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(COO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(COO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.6340	0.055	3	109.6340	0.003	3	109.6340	0.003	3	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]C)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.4255	0.039	2	109.4255	0.002	2	109.4255	0.002	2	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5a]N[5a]O[5a])(NOO)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(O)2	C(C[5a]N[5a]O[5a])(NOO)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(O)2	109.4570	0.000	1	109.4570	0.000	1	109.4570	0.000	1	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6]2)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6]2)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	108.5270	0.017	2	108.5270	0.000	2	108.5270	0.000	2	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(NHH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(NHH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(H)2	108.2077	0.294	7	108.2077	0.086	7	108.2077	0.086	7	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6a]C[6a,6a]C[6a])(NOO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(O)2	C(C[6a]C[6a,6a]C[6a])(NOO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(O)2	108.7425	0.015	2	108.7425	0.000	2	109.2276	0.173	8	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(NOO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(O)2	C(C[6a]C[6a]2)(NOO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(O)2	109.1710	0.065	4	109.1710	0.004	4	109.2276	0.173	8	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6a]N[6a]2)(NOO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(O)2	C(C[6a]N[6a]2)(NOO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(O)2	109.8260	0.004	2	109.8260	0.000	2	109.2276	0.173	8	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(N[5a]C[5a]N[5a])(NOO)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(O)2	C(N[5a]C[5a]N[5a])(NOO)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(O)2	108.2530	1.978	6	108.2530	3.911	6	107.7499	3.784	8	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:1:1:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(N[5a]N[5a]2)(NOO)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(O)2	C(N[5a]N[5a]2)(NOO)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(O)2	106.2405	0.927	2	106.2405	0.859	2	107.7499	3.784	8	108.6303	1.451	31	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-2:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CO)(H)	109.7135	0.095	2	109.7135	0.009	2	109.7135	0.009	2	109.1255	0.464	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:2:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(NHN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(NC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(NC)(H)	108.5375	0.008	2	108.5375	0.000	2	108.5375	0.000	2	109.1255	0.464	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCC)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCC)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.5520	0.035	2	109.5520	0.001	2	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCF)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCF)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.7270	0.000	1	108.7270	0.000	1	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.0347	0.373	15	109.0347	0.139	15	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.0960	0.006	2	109.0960	0.000	2	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	108.8208	0.448	18	108.8208	0.201	18	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.1989	0.306	8	109.1989	0.094	8	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCI)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCI)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	107.7715	3.111	4	107.7715	9.680	4	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[5]O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.2500	0.007	2	109.2500	0.000	2	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]O)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[5a]O)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.5810	0.000	1	109.5810	0.000	1	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.9416	0.047	5	108.9416	0.002	5	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.2117	0.914	6	109.2117	0.836	6	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.2946	1.104	168	109.2946	1.219	168	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	111.5790	1.260	2	111.5790	1.588	2	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.0027	1.047	87	109.0027	1.095	87	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CNS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CNS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.2930	0.045	4	108.2930	0.002	4	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[5]O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.8760	0.000	1	108.8760	0.000	1	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CN[5]O)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.2908	1.648	5	108.2908	2.715	5	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6]O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[6]O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	110.5602	2.118	4	110.5602	4.488	4	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6]O)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CN[6]O)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	107.8070	0.033	2	107.8070	0.001	2	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.1341	0.950	172	109.1341	0.903	172	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	109.1280	0.498	2	109.1280	0.248	2	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	108.8630	0.278	6	108.8630	0.077	6	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.6827	0.586	6	108.6827	0.344	6	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.6216	0.342	18	109.6216	0.117	18	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.7963	0.352	4	108.7963	0.124	4	109.1473	1.056	545	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	109.6593	0.056	4	109.6593	0.003	4	109.0051	1.313	25	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5])(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]N[5])(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5]O)(H)	109.3810	0.057	2	109.3810	0.003	2	109.0051	1.313	25	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5])(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]O[5])(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	105.5355	2.053	2	105.5355	4.214	2	109.0051	1.313	25	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]2)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]N[5]2)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	109.2152	0.168	17	109.2152	0.028	17	109.0051	1.313	25	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCO)(H)	109.1511	0.282	10	109.1511	0.080	10	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	109.0348	0.716	20	109.0348	0.513	20	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(COO)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(COO)(H)	108.3898	1.102	4	108.3898	1.215	4	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCN)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCN)(H)	110.9145	4.117	2	110.9145	16.954	2	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCO)(H)	108.5780	1.130	8	108.5780	1.277	8	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5a]O)(H)	108.5505	0.047	2	108.5505	0.002	2	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6]H)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6]H)(H)	108.6320	0.005	4	108.6320	0.000	4	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	107.1115	2.098	4	107.1115	4.400	4	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CNS)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CNS)(H)	109.4671	0.445	8	109.4671	0.198	8	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	108.8148	0.294	22	108.8148	0.086	22	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCO)(H)	109.1855	0.021	2	109.1855	0.000	2	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5]O)(H)	109.1335	0.019	2	109.1335	0.000	2	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5a]O)(H)	110.0425	0.035	4	110.0425	0.001	4	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(H)	109.0870	0.000	1	109.0870	0.000	1	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(COO)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(COO)(H)	108.9327	0.090	4	108.9327	0.008	4	108.9441	0.925	97	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	108.7033	0.264	19	108.7033	0.070	19	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5]O)(H)	108.0570	0.000	1	108.0570	0.000	1	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	108.7673	0.311	3	108.7673	0.097	3	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	108.6402	0.365	48	108.6402	0.133	48	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	109.1508	0.243	4	109.1508	0.059	4	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(COO)(H)	109.1745	0.013	2	109.1745	0.000	2	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	108.9960	0.333	14	108.9960	0.111	14	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5]O)(H)	109.1105	0.451	6	109.1105	0.203	6	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]O)(H)	108.9443	0.116	6	108.9443	0.013	6	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	109.3232	0.879	13	109.3232	0.773	13	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]N[6])(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	108.8787	0.219	10	108.8787	0.048	10	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]N[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNN)(H)	C(C[6]N[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNN)(H)	109.1453	0.680	4	109.1453	0.462	4	108.8481	0.227	130	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	108.9119	0.180	21	108.9119	0.032	21	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	109.1687	0.068	3	109.1687	0.005	3	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(H)	109.2330	0.436	4	109.2330	0.190	4	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(H)	108.7758	0.333	5	108.7758	0.111	5	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]H)(H)	108.9368	0.459	6	108.9368	0.211	6	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(H)	109.7623	0.015	3	109.7623	0.000	3	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	108.6381	0.226	13	108.6381	0.051	13	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(COO)(H)	108.6540	0.144	2	108.6540	0.021	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCC)(H)	109.0408	0.689	26	109.0408	0.475	26	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(H)	108.8829	0.286	12	108.8829	0.082	12	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCN)(H)	109.2195	0.872	4	109.2195	0.760	4	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(H)	108.9410	0.605	317	108.9410	0.367	317	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCS)(H)	108.1585	1.711	8	108.1585	2.927	8	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[3]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[3]O)(H)	108.4996	1.456	7	108.4996	2.121	7	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[4]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[4]O)(H)	108.9840	0.013	2	108.9840	0.000	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5,6]O)(H)	108.3068	0.498	6	108.3068	0.248	6	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]H)(H)	109.4070	0.007	2	109.4070	0.000	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(H)	108.6351	0.925	41	108.6351	0.855	41	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]N)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]N)(H)	108.9880	0.016	2	108.9880	0.000	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]O)(H)	108.9615	0.393	23	108.9615	0.154	23	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]S)(H)	107.1200	1.413	8	107.1200	1.998	8	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]C)(H)	109.7482	0.430	6	109.7482	0.185	6	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]H)(H)	108.9960	0.596	13	108.9960	0.356	13	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(H)	108.9319	0.314	38	108.9319	0.099	38	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]S)(H)	108.5725	0.258	8	108.5725	0.066	8	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(H)	109.0141	0.679	16	109.0141	0.461	16	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]H)(H)	109.6040	0.017	2	109.6040	0.000	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	109.0617	0.670	244	109.0617	0.449	244	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]S)(H)	108.0765	2.165	8	108.0765	4.688	8	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CFeO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CFeO)(H)	108.7690	0.075	2	108.7690	0.006	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHN)(H)	109.1985	0.012	2	109.1985	0.000	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHO)(H)	108.8704	1.251	9	108.8704	1.564	9	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHS)(H)	109.4290	0.021	2	109.4290	0.000	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CIrO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CIrO)(H)	108.8205	0.026	2	108.8205	0.001	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(H)	108.6641	0.399	15	108.6641	0.159	15	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	108.9205	0.509	75	108.9205	0.259	75	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNS)(H)	108.7845	1.282	53	108.7845	1.644	53	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5]O)(H)	109.0040	0.082	3	109.0040	0.007	3	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5a]O)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5a]O)(H)	108.9515	0.028	2	108.9515	0.001	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(COO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(COO)(H)	108.4982	0.805	9	108.4982	0.648	9	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(COS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(COS)(H)	109.6540	0.035	2	109.6540	0.001	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CSS)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CSS)(H)	109.5275	0.028	2	109.5275	0.001	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCC)(H)	108.7240	0.034	2	108.7240	0.001	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(H)	108.9126	0.265	7	108.9126	0.070	7	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCN)(H)	109.2060	0.297	8	109.2060	0.088	8	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(H)	109.0319	1.069	17	109.0319	1.143	17	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCS)(H)	107.7120	5.510	2	107.7120	30.358	2	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(H)	108.7780	0.298	11	108.7780	0.089	11	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5a]O)(H)	108.9772	0.390	12	108.9772	0.152	12	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(H)	108.8175	0.582	46	108.8175	0.339	46	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(H)	109.4670	0.349	7	109.4670	0.122	7	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	108.7198	0.334	17	108.7198	0.112	17	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNS)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNS)(H)	109.5764	0.872	14	109.5764	0.760	14	108.9217	0.566	1171	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(O)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(O)	108.5600	0.024	2	108.5600	0.001	2	108.2516	3.921	8	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]H)(O)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]H)(O)	109.2500	0.021	2	109.2500	0.000	2	108.2516	3.921	8	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]2)(O)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]2)(O)	105.6035	2.764	2	105.6035	7.640	2	108.2516	3.921	8	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(O)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(O)	109.5930	0.011	2	109.5930	0.000	2	108.2516	3.921	8	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCC)(NCH)(H)2	H(CHNN)	N(CHHN)(CNO)(H)	C(NCC)(NCH)(H)2	H(CHNN)	N(CHHN)(CNO)(H)	108.9306	0.868	5	108.9306	0.754	5	108.4966	1.999	17	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)2(H)2	H(CHNN)	N(CHHN)(CCO)(H)	C(NCH)2(H)2	H(CHNN)	N(CHHN)(CCO)(H)	108.9070	0.021	4	108.9070	0.000	4	108.4966	1.999	17	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NC[6a]2)(NCH)(H)2	H(CHNN)	N(CHHN)(CCO)(H)	C(NC[6a]2)(NCH)(H)2	H(CHNN)	N(CHHN)(CCO)(H)	107.9230	2.298	4	107.9230	5.279	4	108.4966	1.999	17	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NC[6a]C)(NCH)(H)2	H(CHNN)	N(CHHN)(CCO)(H)	C(NC[6a]C)(NCH)(H)2	H(CHNN)	N(CHHN)(CCO)(H)	108.1175	1.792	4	108.1175	3.211	4	108.4966	1.999	17	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:1:	N[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(N[6]C[6]2)(NCH)(H)2	H(CN[6]HN)	N(CN[6]HH)(CC[6a]O)(H)	C(N[6]C[6]2)(NCH)(H)2	H(CN[6]HN)	N(CN[6]HH)(CC[6a]O)(H)	108.8860	0.010	3	108.8860	0.000	3	108.8860	0.000	3	108.9743	0.740	1996	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:2:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(CN[6]O)(NCN)(H)2	H(CCHN)	N(CCHH)(CCO)(NC)	C(CN[6]O)(NCN)(H)2	H(CCHN)	N(CCHH)(CCO)(NC)	109.4660	0.173	4	109.4660	0.030	4	109.4660	0.030	4	109.0757	1.190	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:2:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(CNO)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OH)	C(CNO)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OH)	108.9760	1.773	8	108.9760	3.143	8	109.0513	2.217	11	109.0757	1.190	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:2:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(COO)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OH)	C(COO)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OH)	109.2520	0.046	3	109.2520	0.002	3	109.0513	2.217	11	109.0757	1.190	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(NC)	108.9890	0.014	2	108.9890	0.000	2	108.9890	0.000	2	109.0757	1.190	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(OH)	108.7957	0.447	4	108.7957	0.200	4	108.7957	0.200	4	109.0757	1.190	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)(COO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)(COO)	108.6508	0.098	4	108.6508	0.010	4	108.6508	0.010	4	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)(CCO)(NCH)	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)(CCO)(NCH)	109.1750	0.000	1	109.1750	0.000	1	109.5734	0.052	5	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(CN[6]O)(NCN)(H)2	H(CCHN)	N(CCHH)(CCO)(NCH)	C(CN[6]O)(NCN)(H)2	H(CCHN)	N(CCHH)(CCO)(NCH)	109.6730	0.058	4	109.6730	0.003	4	109.5734	0.052	5	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)2	108.9545	0.029	2	108.9545	0.001	2	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCC)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCC)(CCO)	108.7640	0.034	2	108.7640	0.001	2	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(CHO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCH)(CHO)	109.0974	0.139	9	109.0974	0.019	9	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(COO)	109.1075	0.056	2	109.1075	0.003	2	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)2	108.7972	0.193	9	108.7972	0.037	9	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5,6]H)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5,6]H)(CCO)	108.6550	0.035	2	108.6550	0.001	2	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(CCO)	108.9664	0.201	15	108.9664	0.040	15	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(CCC)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(CCC)	108.6167	0.190	4	108.6167	0.036	4	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(CCH)	109.1965	0.018	2	109.1965	0.000	2	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)2	109.1860	0.274	8	109.1860	0.075	8	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[6]O)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[6]O)(CCO)	109.2715	0.121	4	109.2715	0.015	4	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CPdO)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CPdO)(CNO)	108.6860	0.069	4	108.6860	0.005	4	108.9633	0.066	63	108.9883	0.092	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6]CH)(CC[6a]O)(CCHH)	108.9508	0.139	6	108.9508	0.019	6	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]3)(CC[5a]O)(CCHH)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]3)(CC[5a]O)(CCHH)	109.4580	0.013	2	109.4580	0.000	2	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[5]O)(CCHH)	109.2895	0.166	4	109.2895	0.028	4	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCO)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CC[3]O)(CCHH)	C(CCO)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CC[3]O)(CCHH)	108.6070	0.073	4	108.6070	0.005	4	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CCO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	109.4164	0.157	5	109.4164	0.025	5	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CC[6a]O)(CCHH)	109.2420	0.008	2	109.2420	0.000	2	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	109.4100	0.011	2	109.4100	0.000	2	109.1437	0.104	25	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CNO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CNO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6a]C)(CCHH)	107.5630	0.000	1	107.5630	0.000	1	107.5630	0.000	1	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]O)(CH3)	109.0125	0.566	4	109.0125	0.320	4	109.0125	0.320	4	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:B-3:C-4:	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(BC[6a]2)(CCCH)	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(BC[6a]2)(CCCH)	109.5730	0.028	2	109.5730	0.001	2	109.5730	0.001	2	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(CCHH)	108.4285	0.022	2	108.4285	0.000	2	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[3]O)(CCCH)	108.6565	0.152	4	108.6565	0.023	4	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[3]O)(CCHH)	109.0973	0.260	7	109.0973	0.068	7	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(CCHH)	108.6217	0.049	4	108.6217	0.002	4	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]O)(CH3)	104.7255	0.630	2	104.7255	0.397	2	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]O)(CH3)	109.2940	0.068	2	109.2940	0.005	2	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]H)(CCHH)	108.2175	0.592	2	108.2175	0.350	2	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	108.7556	0.303	8	108.7556	0.092	8	108.5216	1.166	31	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	109.2240	0.057	2	109.2240	0.003	2	109.2240	0.003	2	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[3x6]-4:C[6a]-3:C-4:	C(NC[3x6]C[6a])(CCH)(H)2	H(CCHN)	N(C[3x6]C[6,6]3)(C[6a]C[6a]2)(CCHH)	C(NC[3x6]C[6a])(CCH)(H)2	H(CCHN)	N(C[3x6]C[6,6]3)(C[6a]C[6a]2)(CCHH)	109.3055	0.030	2	109.3055	0.001	2	109.3055	0.001	2	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:3:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(NC[6a]C)2(H)2	H(CHNN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	C(NC[6a]C)2(H)2	H(CHNN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	109.0528	0.217	5	109.0528	0.047	5	109.0528	0.047	5	108.8590	0.673	72	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5]H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[5]H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.2165	0.009	2	109.2165	0.000	2	109.0985	0.325	24	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5a]O)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]O)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	110.1185	0.025	2	110.1185	0.001	2	109.0985	0.325	24	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.7510	0.087	4	109.7510	0.008	4	109.0985	0.325	24	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CNO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.0160	0.126	4	109.0160	0.016	4	109.0985	0.325	24	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.7189	0.408	12	108.7189	0.167	12	109.0985	0.325	24	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5,6]C[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5,6]C[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	109.5670	0.014	2	109.5670	0.000	2	109.5670	0.000	2	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(H)	109.2578	0.056	4	109.2578	0.003	4	109.2578	0.003	4	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(H)	108.0945	0.013	2	108.0945	0.000	2	108.8479	1.311	26	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]CC)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]CC)(CC[6a]HH)(H)	109.4675	0.080	4	109.4675	0.006	4	108.8479	1.311	26	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	109.5770	0.041	2	109.5770	0.002	2	108.8479	1.311	26	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	108.6588	1.373	16	108.6588	1.885	16	108.8479	1.311	26	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(H)	109.1460	0.008	2	109.1460	0.000	2	108.8479	1.311	26	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6]Fe2)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6]Fe2)(H)	109.3540	0.023	2	109.3540	0.001	2	108.8568	0.089	22	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]2O)(H)	108.9975	0.011	2	108.9975	0.000	2	108.8568	0.089	22	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PN3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PN3)(H)	108.4890	0.020	2	108.4890	0.000	2	108.8568	0.089	22	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(H)	108.7178	0.179	12	108.7178	0.032	12	108.8568	0.089	22	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNS)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNS)(H)	109.4760	0.000	1	109.4760	0.000	1	108.8568	0.089	22	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PO3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PO3)(H)	109.0267	0.055	3	109.0267	0.003	3	108.8568	0.089	22	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	108.9818	0.574	6	108.9818	0.330	6	109.1264	0.233	14	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SNOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SNOO)(H)	109.2883	0.261	4	109.2883	0.068	4	109.1264	0.233	14	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	109.1813	0.557	4	109.1813	0.310	4	109.1264	0.233	14	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	109.5165	0.018	2	109.5165	0.000	2	109.4515	0.066	4	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	109.6870	0.000	1	109.6870	0.000	1	109.4515	0.066	4	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6]H)(CC[6a]HH)(H)	109.0860	0.000	1	109.0860	0.000	1	109.4515	0.066	4	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(NHS)2(H)2	H(CHNN)	N(CHHN)(SO3)(H)	C(NHS)2(H)2	H(CHNN)	N(CHHN)(SO3)(H)	108.5195	0.028	2	108.5195	0.001	2	108.5195	0.001	2	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)2(H)2	H(CHNN)	N(SC[6a]OO)(CHHN)(H)	C(NHS)2(H)2	H(CHNN)	N(SC[6a]OO)(CHHN)(H)	108.2296	0.045	5	108.2296	0.002	5	108.2296	0.002	5	108.9630	0.509	103	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(COO)(NCN)(H)2	H(CCHN)	N(CCHH)(CC3)(NO)	C(COO)(NCN)(H)2	H(CCHN)	N(CCHH)(CC3)(NO)	107.1470	3.172	2	107.1470	10.062	2	107.1470	10.062	2	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NO)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NO)	108.7840	0.079	2	108.7840	0.006	2	108.4869	1.337	10	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(NC)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(NC)	108.4126	1.299	8	108.4126	1.687	8	108.4869	1.337	10	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(OC)	108.9915	0.660	2	108.9915	0.435	2	109.3230	0.258	10	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(OC)	109.4059	0.480	8	109.4059	0.230	8	109.3230	0.258	10	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	N-3:N-3:H-1:H-1:	C-4:	C-4:P-4:N-2:	C(NCC)(NNP)(H)2	H(CHNN)	N(CHHN)(PCCN)(NC)	C(NCC)(NNP)(H)2	H(CHNN)	N(CHHN)(PCCN)(NC)	108.8940	0.013	2	108.8940	0.000	2	108.5268	0.180	4	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:2:	N-3:N-3:H-1:H-1:	C-4:	C-4:P-4:N-2:	C(NCC)(NNP)(H)2	H(CHNN)	N(CHHN)(PCCN)(NN)	C(NCC)(NNP)(H)2	H(CHNN)	N(CHHN)(PCCN)(NN)	108.1595	0.019	2	108.1595	0.000	2	108.5268	0.180	4	108.7115	1.369	26	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCC)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CCC)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	108.8260	0.142	4	108.8260	0.020	4	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.1534	0.447	7	108.1534	0.200	7	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	110.4280	1.772	2	110.4280	3.140	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	108.7975	0.022	2	108.7975	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	109.2139	0.387	8	109.2139	0.149	8	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	109.1135	0.023	4	109.1135	0.001	4	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(CCO)	108.7255	0.018	2	108.7255	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(COO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(COO)	108.7275	0.006	2	108.7275	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	108.6630	0.000	1	108.6630	0.000	1	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5a]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[5a]CH)(CCHH)(CCO)	107.8695	0.127	2	107.8695	0.016	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6]CH)(CCHH)(CCO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6]CH)(CCHH)(CCO)	108.6615	0.391	4	108.6615	0.153	4	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CNO)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CNO)	108.9030	0.040	2	108.9030	0.002	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]O)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]O)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	109.1400	0.000	1	109.1400	0.000	1	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	111.7100	0.055	2	111.7100	0.003	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	109.1439	0.081	9	109.1439	0.007	9	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CCO)	108.9667	0.461	18	108.9667	0.213	18	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	108.8385	0.012	2	108.8385	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNO)	109.6255	0.022	2	109.6255	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.2127	0.544	79	109.2127	0.296	79	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(CCO)	109.4116	0.253	7	109.4116	0.064	7	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	109.1198	0.424	36	109.1198	0.180	36	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCS)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCS)	109.6075	0.013	2	109.6075	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	109.2928	1.176	51	109.2928	1.383	51	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNS)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(CCO)	C(CNS)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(CCO)	108.8082	0.043	6	108.8082	0.002	6	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNS)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	C(CNS)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	108.6855	0.133	6	108.6855	0.018	6	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	109.2485	0.025	2	109.2485	0.001	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	109.5945	0.064	2	109.5945	0.004	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.0705	0.103	8	109.0705	0.011	8	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCS)	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCS)	109.1980	0.013	2	109.1980	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	C(COO)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	108.8470	0.212	4	108.8470	0.045	4	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CCO)	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CCO)	109.0830	0.087	7	109.0830	0.008	7	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNN)	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNN)	108.5596	0.354	10	108.5596	0.125	10	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	109.2185	0.026	4	109.2185	0.001	4	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	109.1070	0.021	2	109.1070	0.000	2	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	108.8053	0.254	3	108.8053	0.065	3	109.1173	0.491	305	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	108.6905	0.042	2	108.6905	0.002	2	108.1148	0.443	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCO)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCO)	107.5390	0.030	2	107.5390	0.001	2	108.1148	0.443	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[4]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(C[4]C[4]2)(NCS)(H)2	H(CC[4]HN)	N(SC[6a]OO)(CC[4]HH)(CCN)	C(C[4]C[4]2)(NCS)(H)2	H(CC[4]HN)	N(SC[6a]OO)(CC[4]HH)(CCN)	109.6420	0.057	2	109.6420	0.003	2	109.6420	0.003	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CHO)	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CHO)	109.2157	0.035	4	109.2157	0.001	4	109.2157	0.001	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[5]N[5]2)(NCN)(H)2	H(CC[5]HN)	N(CC[5]HH)2(NOO)	C(C[5]N[5]2)(NCN)(H)2	H(CC[5]HN)	N(CC[5]HH)2(NOO)	108.9898	0.071	4	108.9898	0.005	4	108.9898	0.005	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6]HH)(CSS)	108.9585	0.030	2	108.9585	0.001	2	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	108.8870	0.016	2	108.8870	0.000	2	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[5a]C[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	109.9070	0.028	2	109.9070	0.001	2	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	108.6045	0.198	8	108.6045	0.039	8	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CSS)	109.1860	0.027	2	109.1860	0.001	2	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	108.8337	0.043	4	108.8337	0.002	4	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CSS)	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CSS)	109.0155	0.008	2	109.0155	0.000	2	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CNO)	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CNO)	108.8063	0.238	8	108.8063	0.057	8	108.8843	0.127	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[5a]N[5a]2)(NCN)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(NOO)	108.9203	0.033	4	108.9203	0.001	4	108.9203	0.001	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[5a]C[5a]N[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(COO)	C(C[5a]C[5a]N[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(COO)	108.5040	0.014	2	108.5040	0.000	2	108.5040	0.000	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(COO)	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(COO)	109.0915	0.057	2	109.0915	0.003	2	109.0915	0.003	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[5a]HH)(CC[6]HH)(CSS)	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[5a]HH)(CC[6]HH)(CSS)	108.8400	0.000	1	108.8400	0.000	1	108.8794	0.003	7	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CCO)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CCO)	108.9085	0.066	4	108.9085	0.004	4	108.8794	0.003	7	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CNS)	108.8410	0.008	2	108.8410	0.000	2	108.8794	0.003	7	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:B-4:C-3:	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(BC[6a]3)(CC[6a]C)	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(BC[6a]3)(CC[6a]C)	108.6860	0.014	2	108.6860	0.000	2	108.7968	0.017	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:B-4:C-3:	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(BC[6a]3)(CC[6a]H)	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(BC[6a]3)(CC[6a]H)	108.9075	0.029	2	108.9075	0.001	2	108.7968	0.017	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:B-3:	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(BClFe)	C(C[6a]C[6a]2)(NBC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(BClFe)	108.6410	0.270	7	108.6410	0.073	7	108.6410	0.073	7	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]CH)(CC[6a]HH)(CCO)	108.8405	0.015	2	108.8405	0.000	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	108.7130	0.025	2	108.7130	0.001	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(CSS)	108.6727	0.153	14	108.6727	0.023	14	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CCO)	109.0572	0.432	4	109.0572	0.186	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	109.2450	0.034	2	109.2450	0.001	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(CCO)	108.2715	0.057	6	108.2715	0.003	6	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(COO)	108.1685	0.251	4	108.1685	0.063	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CCO)	108.3815	1.578	24	108.3815	2.491	24	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(COO)	108.2930	0.413	4	108.2930	0.171	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CSS)	108.4125	0.018	2	108.4125	0.000	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCN)	109.4073	0.355	3	109.4073	0.126	3	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCO)	108.6993	1.001	80	108.6993	1.003	80	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CHN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CHN)	109.2525	0.011	2	109.2525	0.000	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CNN)	109.7675	0.025	2	109.7675	0.001	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CNO)	109.1610	0.000	1	109.1610	0.000	1	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CNS)	108.9310	0.008	2	108.9310	0.000	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CSS)	108.7787	0.268	10	108.7787	0.072	10	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(CCO)	108.3287	0.877	6	108.3287	0.770	6	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(CNS)	105.7210	2.486	2	105.7210	6.181	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(CSS)	108.7360	0.000	1	108.7360	0.000	1	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]CH)(CNO)	108.9340	0.008	2	108.9340	0.000	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CCO)	109.7000	0.000	1	109.7000	0.000	1	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(COO)	108.3460	0.401	4	108.3460	0.161	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CCN)	108.0025	0.924	2	108.0025	0.854	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CCO)	107.3955	1.812	2	107.3955	3.284	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CNN)	109.2675	0.039	2	109.2675	0.002	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CNO)	109.2935	0.060	2	109.2935	0.004	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(COS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(COS)	106.8465	0.131	2	106.8465	0.017	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(CSS)	109.1550	0.223	11	109.1550	0.050	11	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHN)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHN)(CCO)	107.7270	0.789	2	107.7270	0.623	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCN)	108.9089	0.281	10	108.9089	0.079	10	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCO)	108.7741	0.968	44	108.7741	0.936	44	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCS)	108.9253	0.033	4	108.9253	0.001	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6,6]O)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6,6]O)	108.9037	0.115	3	108.9037	0.013	3	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6]S)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6]S)	107.0907	1.508	4	107.0907	2.274	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6a]H)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6a]H)	108.9137	0.146	4	108.9137	0.021	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6a]O)	108.8455	0.320	4	108.8455	0.103	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CGeSe)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CGeSe)	109.0153	0.263	4	109.0153	0.069	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CNN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CNN)	108.9069	0.285	8	108.9069	0.081	8	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CNO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CNO)	108.9950	0.326	10	108.9950	0.106	10	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CNS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CNS)	109.1187	0.408	59	109.1187	0.166	59	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(COO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(COO)	108.9772	0.031	4	108.9772	0.001	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSS)	108.8495	0.280	52	108.8495	0.079	52	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSeC)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSeC)	109.4280	0.514	7	109.4280	0.264	7	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSeH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSeH)	109.1030	0.153	4	109.1030	0.023	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSeSi)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSeSi)	108.9970	0.248	4	108.9970	0.062	4	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]PdH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]PdH)(CC[6a]HH)(CCO)	108.9855	0.149	2	108.9855	0.022	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CNS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CNS)	109.1590	0.023	2	109.1590	0.001	2	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSS)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CSS)	109.1763	0.260	3	109.1763	0.068	3	108.7842	0.684	435	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[5a]CH)(CC[6a]HH)(NOO)	108.7315	0.023	2	108.7315	0.001	2	108.7315	0.001	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PNN)	108.7225	0.030	2	108.7225	0.001	2	108.7225	0.001	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCH)	108.9085	0.009	2	108.9085	0.000	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[5a]OO)(COO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[5a]OO)(COO)	108.6625	0.052	2	108.6625	0.003	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCC)	109.3624	0.146	7	109.3624	0.021	7	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	109.3743	0.210	4	109.3743	0.044	4	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCH)	108.9368	0.079	5	108.9368	0.006	5	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCN)	109.1230	0.536	4	109.1230	0.288	4	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCO)	108.7178	0.178	12	108.7178	0.032	12	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	107.7350	0.016	2	107.7350	0.000	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]H)	108.7907	0.241	3	108.7907	0.058	3	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]O)	109.0175	0.042	2	109.0175	0.002	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	108.8875	0.006	2	108.8875	0.000	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]H)	109.4745	0.015	2	109.4745	0.000	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	109.4260	0.000	1	109.4260	0.000	1	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	107.9320	2.384	2	107.9320	5.685	2	108.9171	0.326	50	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5,6]-4:C-4:C-3:	C(C[6a]C[6a]2)(NC[5,6]C)(H)2	H(CC[6a]HN)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[5,6]C)(H)2	H(CC[6a]HN)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(C[6a]C[6a,6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2Fe)(CC[6a]HH)(CRhN)	C(C[6a]C[6a,6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2Fe)(CC[6a]HH)(CRhN)	108.3155	0.050	2	108.3155	0.003	2	108.4643	0.032	6	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2Fe)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2Fe)(CC[6a]HH)(CC[6a]O)	108.6660	0.154	2	108.6660	0.024	2	108.4643	0.032	6	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	108.4115	0.012	2	108.4115	0.000	2	108.4643	0.032	6	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:B-3:	C(C[6a]C[6a]2)(NC[6]B)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(BC[6a]C)	C(C[6a]C[6a]2)(NC[6]B)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(BC[6a]C)	109.0370	0.011	2	109.0370	0.000	2	109.0370	0.000	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6]H)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6]H)(CC[6a]HH)(CCO)	110.4595	0.368	2	110.4595	0.136	2	110.4595	0.136	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[3]-4:C-4:C-3:	C(NC[3]C)(CNO)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(CCO)	108.8047	0.719	3	108.8047	0.518	3	108.8047	0.518	3	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[5,6]-4:C-4:C-3:	C(NC[5,6]C)(CCH)(H)2	H(CCHN)	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	C(NC[5,6]C)(CCH)(H)2	H(CCHN)	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	108.6440	0.014	2	108.6440	0.000	2	108.6440	0.000	2	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(COO)(H)2	H(CCHN)	N(C[5]C[5]2H)(CCHH)(CCO)	C(NC[5]C)(COO)(H)2	H(CCHN)	N(C[5]C[5]2H)(CCHH)(CCO)	109.0075	0.062	4	109.0075	0.004	4	109.0075	0.004	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(NCH)(H)2	H(CHNN)	N(CC[6a]HH)(CHHN)(CCO)	C(NCC)(NCH)(H)2	H(CHNN)	N(CC[6a]HH)(CHHN)(CCO)	109.3730	2.657	2	109.3730	7.061	2	108.2688	0.415	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(NCH)(H)2	H(CHNN)	N(CHHN)(CH3)(CCO)	C(NCC)(NCH)(H)2	H(CHNN)	N(CHHN)(CH3)(CCO)	108.8588	0.090	4	108.8588	0.008	4	108.2688	0.415	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)2(H)2	H(CHNN)	N(CHHN)(CH3)(CCO)	C(NCC)2(H)2	H(CHNN)	N(CHHN)(CH3)(CCO)	108.0784	0.105	24	108.0784	0.011	24	108.2688	0.415	30	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)2(H)2	H(CHNN)	N(CHHN)(CH3)(NOO)	C(NCN)2(H)2	H(CHNN)	N(CHHN)(CH3)(NOO)	108.6110	0.033	3	108.6110	0.001	3	108.7953	4.894	34	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)2(H)2	H(CHNN)	N(CHHN)2(NOO)	C(NCN)2(H)2	H(CHNN)	N(CHHN)2(NOO)	108.8132	2.319	31	108.8132	5.379	31	108.7953	4.894	34	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(N[5a]C[5a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]C[5a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(CHO)	109.2795	0.005	2	109.2795	0.000	2	109.1445	0.025	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(N[5a]N[5a]2)(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(CHO)	C(N[5a]N[5a]2)(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(CHO)	109.0095	0.046	2	109.0095	0.002	2	109.1445	0.025	4	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(N[5a]C[5a]2)(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	110.4868	2.704	4	110.4868	7.310	4	109.7602	5.474	16	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(N[5a]C[5a]N[5a])(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	109.5181	2.284	12	109.5181	5.215	12	109.7602	5.474	16	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	Se-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(SeFe2)(NCC)(H)2	H(CSeHN)	N(CSeHH)2(CCO)	C(SeFe2)(NCC)(H)2	H(CSeHN)	N(CSeHH)2(CCO)	108.4763	0.173	15	108.4763	0.030	15	108.5347	0.033	26	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:3:	Se-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(SeFe2)(NCC)(H)2	H(CSeHN)	N(CSeHH)2(COO)	C(SeFe2)(NCC)(H)2	H(CSeHN)	N(CSeHH)2(COO)	108.6144	0.172	11	108.6144	0.029	11	108.5347	0.033	26	108.8954	0.791	994	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(CCH)(NCS)(H)2	H(CCHN)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	106.7755	2.573	2	106.7755	6.621	2	107.5795	3.069	4	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(COO)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	C(COO)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	108.3835	0.022	2	108.3835	0.000	2	107.5795	3.069	4	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	H(CCHN)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	109.2350	0.004	2	109.2350	0.000	2	109.2350	0.000	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(COO)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)2(CCHH)	C(COO)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)2(CCHH)	108.4085	0.022	2	108.4085	0.000	2	108.4085	0.000	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.2879	0.262	10	108.2879	0.069	10	108.5471	0.253	14	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.2963	0.313	3	109.2963	0.098	3	108.5471	0.253	14	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	108.8910	0.000	1	108.8910	0.000	1	108.5471	0.253	14	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(CCC)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	109.0330	0.000	1	109.0330	0.000	1	109.0330	0.000	1	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[3]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[3]Si[3]C[3])(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	109.0435	0.029	2	109.0435	0.001	2	109.0435	0.001	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[5]N[5]2)(NCS)(H)2	H(CC[5]HN)	N(CC[5]HH)2(SCOO)	C(C[5]N[5]2)(NCS)(H)2	H(CC[5]HN)	N(CC[5]HH)2(SCOO)	108.8850	0.417	4	108.8850	0.174	4	108.8850	0.174	4	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]2)(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	107.3768	2.044	4	107.3768	4.178	4	107.8528	3.051	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]S[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	108.8050	0.041	2	108.8050	0.002	2	107.8528	3.051	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[5a]C[5a]N[5a])(NSS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)2	C(C[5a]C[5a]N[5a])(NSS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)2	109.2950	0.000	1	109.2950	0.000	1	109.2950	0.000	1	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(CC[6]HH)2(SN[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(CC[6]HH)2(SN[6]OO)	109.1015	0.155	4	109.1015	0.024	4	109.2130	0.046	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	109.4360	0.086	2	109.4360	0.007	2	109.2130	0.046	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PCoNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PCoNN)(CCHH)	109.4740	0.014	2	109.4740	0.000	2	109.1476	0.116	5	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PNiNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PNiNN)(CCHH)	108.9300	0.233	3	108.9300	0.054	3	109.1476	0.116	5	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(C[6]C[6]2)(NPP)(H)2	H(CC[6]HN)	N(PC[6a]2Fe)2(CC[6]HH)	C(C[6]C[6]2)(NPP)(H)2	H(CC[6]HN)	N(PC[6a]2Fe)2(CC[6]HH)	107.9575	0.006	2	107.9575	0.000	2	107.9575	0.000	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(PNOO)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(PNOO)	108.5580	0.000	1	108.5580	0.000	1	108.8122	0.411	28	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	108.2742	1.587	4	108.2742	2.518	4	108.8122	0.411	28	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PN3)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PN3)	109.0670	0.057	2	109.0670	0.003	2	108.8122	0.411	28	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PNNO)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PNNO)	108.8596	0.339	16	108.8596	0.115	16	108.8122	0.411	28	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PO3)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PO3)	108.9340	0.206	3	108.9340	0.042	3	108.8122	0.411	28	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	109.1990	0.013	2	109.1990	0.000	2	108.8122	0.411	28	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(SCOO)	107.8225	1.791	2	107.8225	3.208	2	108.7433	0.811	8	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a]OO)	108.9920	0.238	4	108.9920	0.057	4	108.7433	0.811	8	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]N[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(SC[6]OO)	109.1665	0.008	2	109.1665	0.000	2	108.7433	0.811	8	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(CH3)	108.7810	0.528	15	108.7810	0.279	15	108.6889	0.194	24	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PCoNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PCoNN)(CCHH)	108.7185	0.016	2	108.7185	0.000	2	108.6889	0.194	24	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNiNN)(CCHH)	108.4831	0.143	7	108.4831	0.020	7	108.6889	0.194	24	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:S-4:	C(C[6a]C[6a]2)(NPS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6]2Rh)(SRhCO)	C(C[6a]C[6a]2)(NPS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6]2Rh)(SRhCO)	108.4228	0.156	4	108.4228	0.024	4	108.4228	0.024	4	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	109.4880	0.030	2	109.4880	0.001	2	109.4523	0.004	3	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.3810	0.000	1	109.3810	0.000	1	109.4523	0.004	3	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	108.4565	0.159	2	108.4565	0.025	2	108.8662	0.182	5	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCOO)2	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCOO)2	108.8320	0.000	1	108.8320	0.000	1	108.8662	0.182	5	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	109.2930	0.014	2	109.2930	0.000	2	108.8662	0.182	5	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5,6]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	H(CC[6a]HN)	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	H(CC[6a]HN)	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	108.8735	0.015	2	108.8735	0.000	2	108.8735	0.000	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	108.7605	0.012	2	108.7605	0.000	2	108.7605	0.000	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]C[6]H)(CC[6a]HH)(SC[6a]OO)	108.6165	1.538	2	108.6165	2.365	2	108.8058	0.297	10	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	108.7020	0.061	4	108.7020	0.004	4	108.8058	0.297	10	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(SNOO)	109.0042	0.094	4	109.0042	0.009	4	108.8058	0.297	10	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Fe)2(CC[6a]HH)	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Fe)2(CC[6a]HH)	107.9495	0.047	2	107.9495	0.002	2	108.2355	0.149	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Ni)2(CC[6a]HH)	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Ni)2(CC[6a]HH)	108.7300	0.031	2	108.7300	0.001	2	108.2355	0.149	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]N[6a])(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Fe)2(CC[6a]HH)	C(C[6a]C[6a]N[6a])(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Fe)2(CC[6a]HH)	108.0270	0.062	2	108.0270	0.004	2	108.2355	0.149	6	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NP[6]C)(H)2	H(CC[6a]HN)	N(P[6]N[6]2Cl)(CC[6a]HH)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	H(CC[6a]HN)	N(P[6]N[6]2Cl)(CC[6a]HH)2	107.6208	2.101	8	107.6208	4.413	8	107.6208	4.413	8	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2Os)(CCHH)2	C(NC[5]C)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2Os)(CCHH)2	108.6510	0.293	4	108.6510	0.086	4	108.6510	0.086	4	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	109.3430	0.031	2	109.3430	0.001	2	109.3430	0.001	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:P-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(PCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	C(NCC)(PCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	111.4250	1.359	2	111.4250	1.847	2	111.4250	1.847	2	108.6797	0.842	157	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	3:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	105.7896	3.958	4	105.7896	15.663	4	105.7896	15.663	4	106.7166	11.467	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	3:4:1:	C[6a]-3:N-3:O-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a,6a]2)(NC[6a]H)(OC)(H)	H(CC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(H)	C(C[6a]C[6a,6a]2)(NC[6a]H)(OC)(H)	H(CC[6a]NO)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HO)(H)	108.7000	0.000	1	108.7000	0.000	1	108.5705	0.034	2	106.7166	11.467	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	3:4:1:	C[6a]-3:N-3:O-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(OC)(H)	H(CC[6a]NO)	N(C[6a]C[6a]N[6a])(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NC[6a]H)(OC)(H)	H(CC[6a]NO)	N(C[6a]C[6a]N[6a])(CC[6a]HO)(H)	108.4410	0.000	1	108.4410	0.000	1	108.5705	0.034	2	106.7166	11.467	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	3:4:3:	C[6a]-3:N-3:O-2:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(ON[6])(H)	H(CC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]HO)(COO)	C(C[6a]C[6a]2)(NC[6a]C)(ON[6])(H)	H(CC[6a]NO)	N(C[6a]C[6a]2)(CC[6a]HO)(COO)	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	105.9460	6.325	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	3:4:3:	C[6a]-3:N-3:S-2:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	H(CC[6a]NS)	N(C[6a]C[6a]2)(CC[6a]HS)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(SC)(H)	H(CC[6a]NS)	N(C[6a]C[6a]2)(CC[6a]HS)(CCO)	104.9107	1.748	3	104.9107	3.057	3	104.9107	3.057	3	105.9460	6.325	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.4450	0.099	3	107.4450	0.010	3	107.4450	0.010	3	108.1393	0.448	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:1:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(H)	108.6820	0.000	1	108.6820	0.000	1	108.6080	0.053	3	108.1393	0.448	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:1:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(CC[6a]NO)	N(CC[6a]HO)(COO)(H)	C(C[6a]C[6a]2)(NCH)(OC)(H)	H(CC[6a]NO)	N(CC[6a]HO)(COO)(H)	108.7930	0.000	1	108.7930	0.000	1	108.6080	0.053	3	108.1393	0.448	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:1:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(OH)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(H)	C(C[6a]C[6a]2)(NCH)(OH)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(H)	108.3490	0.000	1	108.3490	0.000	1	108.6080	0.053	3	108.1393	0.448	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:1:	C[6a]-3:N-3:S-2:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(SC)(H)	H(CC[6a]NS)	N(CC[6a]HS)(COO)(H)	C(C[6a]C[6a]2)(NCH)(SC)(H)	H(CC[6a]NS)	N(CC[6a]HS)(COO)(H)	108.8160	0.000	1	108.8160	0.000	1	108.8160	0.000	1	108.1393	0.448	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:3:	C[5a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:N-3:	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	H(CC[5a]NO)	N(CC[5a]HO)(CCO)(NCH)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	H(CC[5a]NO)	N(CC[5a]HO)(CCO)(NCH)	109.5590	0.000	1	109.5590	0.000	1	109.5590	0.000	1	109.5590	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:4:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(OC)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OC)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(CH3)	107.9370	0.000	1	107.9370	0.000	1	108.6993	0.477	3	108.2278	1.208	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:4:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(CCHH)	109.2840	0.000	1	109.2840	0.000	1	108.6993	0.477	3	108.2278	1.208	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:4:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(CC[6a]NO)	N(CC[6a]HO)(CC[6a]O)(CH3)	108.8770	0.000	1	108.8770	0.000	1	108.6993	0.477	3	108.2278	1.208	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:3:4:	C[6a]-3:N-3:S-2:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(SC)(H)	H(CC[6a]NS)	N(CC[6a]HS)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(NCC)(SC)(H)	H(CC[6a]NS)	N(CC[6a]HS)(CC[6a]O)(CH3)	106.8130	0.000	1	106.8130	0.000	1	106.8130	0.000	1	108.2278	1.208	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:4:3:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCC)	107.1200	0.478	3	107.1200	0.228	3	107.1200	0.228	3	107.3475	0.359	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:2:1:	4:	4:4:3:	C[6a]-3:N-3:O-2:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(CC[6a]NO)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(NCC)(OH)(H)	H(CC[6a]NO)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	108.0300	0.000	1	108.0300	0.000	1	108.0300	0.000	1	107.3475	0.359	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C-3:N-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(COO)(NCH)2(H)	H(CCNN)	N(CC[6a]O)(CCHN)(H)	C(COO)(NCH)2(H)	H(CCNN)	N(CC[6a]O)(CCHN)(H)	106.5600	0.000	1	106.5600	0.000	1	106.5600	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C-3:N-3:N-3:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(CC[6a]O)(NC[5a]H)2(H)	H(CCNN)	N(C[5a]C[5a]N[5a])(CCHN)(H)	C(CC[6a]O)(NC[5a]H)2(H)	H(CCNN)	N(C[5a]C[5a]N[5a])(CCHN)(H)	108.8210	0.000	1	108.8210	0.000	1	108.8210	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[5]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	H(CC[5]CN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5]2)(NC[6a]H)(COO)(H)	H(CC[5]CN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	107.3500	0.000	1	107.3500	0.000	1	107.3500	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	106.2170	0.000	1	106.2170	0.000	1	106.3900	0.060	2	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(C[6a]C[6a]N[6a])(CC[5a]C[6a]H)(H)	106.5630	0.000	1	106.5630	0.000	1	106.3900	0.060	2	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	109.5147	0.299	4	109.5147	0.089	4	109.5147	0.089	4	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	105.9300	0.000	1	105.9300	0.000	1	107.4915	1.458	4	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	107.6315	0.506	2	107.6315	0.256	2	107.4915	1.458	4	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])2(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[5a,6a]C[6a])(CC[6a]2H)(H)	C(C[6a]C[6a]N[6a])2(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[5a,6a]C[6a])(CC[6a]2H)(H)	108.7730	0.000	1	108.7730	0.000	1	107.4915	1.458	4	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.5580	0.000	1	108.5580	0.000	1	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	109.0030	0.000	1	109.0030	0.000	1	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCP)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.7360	0.000	1	107.7360	0.000	1	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.1900	0.330	3	108.1900	0.109	3	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.6345	0.497	2	108.6345	0.247	2	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(COO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.7263	0.460	3	108.7263	0.212	3	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CSiC)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.6370	0.000	1	107.6370	0.000	1	108.4127	0.260	12	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[5a]H)2(H)	H(CC[6a]NN)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[5a]H)2(H)	H(CC[6a]NN)	N(C[5a]N[5a]S[5a])(CC[6a]HN)(H)	107.9310	0.040	2	107.9310	0.002	2	107.9310	0.002	2	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(CC[6a]NN)	N(C[6]C[6]N[6])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(CC[6a]NN)	N(C[6]C[6]N[6])(CC[6a]HN)(H)	108.6210	0.000	1	108.6210	0.000	1	108.6210	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	107.7165	0.062	2	107.7165	0.004	2	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	107.5330	0.038	4	107.5330	0.001	4	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]2)(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	107.9905	0.008	2	107.9905	0.000	2	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(CC[6a]NN)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(NC[6]H)(H)	H(CC[6a]NN)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	108.6110	0.000	1	108.6110	0.000	1	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	106.0660	0.017	2	106.0660	0.000	2	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]N[6a])(CC[6a]HN)(H)	108.0110	0.000	1	108.0110	0.000	1	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]N[6a]2)(CC[6a]HN)(H)	107.8485	1.368	4	107.8485	1.872	4	107.6059	0.808	16	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N[6]-3:N-3:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(NC[5a]H)(H)	H(CC[6a]N[6]N)	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NC[5a]H)(H)	H(CC[6a]N[6]N)	N(C[5a]N[5a]S[5a])(CC[6a]N[6]H)(H)	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	N-3:C-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(COO)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.3110	0.000	1	108.3110	0.000	1	108.3110	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	N-3:C-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(COO)(NCH)(H)	H(CCNN)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)(COO)(NCH)(H)	H(CCNN)	N(C[6a]C[6a]2)(CCHN)(H)	108.9420	0.000	1	108.9420	0.000	1	108.9420	0.000	1	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:1:	N[5]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	H(CN[5]CN)	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(COO)(H)	H(CN[5]CN)	N(C[6a]C[6a]2)(CN[5]CH)(H)	107.6805	0.107	2	107.6805	0.011	2	107.6805	0.011	2	107.9821	0.925	49	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:2:	C[6a]-3:C-3:N-3:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	107.9960	0.000	1	107.9960	0.000	1	107.9960	0.000	1	107.9960	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[5a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	104.4360	0.000	1	104.4360	0.000	1	106.3375	7.231	2	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[5a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(CCO)	108.2390	0.000	1	108.2390	0.000	1	106.3375	7.231	2	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)2(NC[6a]C)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(CNO)	C(C[6a]C[6a]2)2(NC[6a]C)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(CNO)	105.4080	0.000	1	105.4080	0.000	1	105.4080	0.000	1	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)	C(C[6a]C[6a,6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[5]O)	104.6220	0.000	1	104.6220	0.000	1	106.4141	1.727	10	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	106.2860	0.000	1	106.2860	0.000	1	106.4141	1.727	10	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	104.8400	0.000	1	104.8400	0.000	1	106.4141	1.727	10	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	107.2130	0.764	3	107.2130	0.584	3	106.4141	1.727	10	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	108.5640	0.000	1	108.5640	0.000	1	106.4141	1.727	10	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	106.0633	0.940	3	106.0633	0.883	3	106.4141	1.727	10	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	N[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	H(CC[6a]CN)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	H(CC[6a]CN)	N(N[6]C[6,6a]C[6])(CC[6a]CH)(CCO)	107.2570	0.000	1	107.2570	0.000	1	107.1567	0.411	3	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:N-3:C-3:H-1:	C-4:	N[6]-3:C-4:C-3:	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	H(CC[6a]CN)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NN[6]C)(CCC)(H)	H(CC[6a]CN)	N(N[6]C[6]2)(CC[6a]CH)(CCO)	107.1065	0.899	2	107.1065	0.808	2	107.1567	0.411	3	106.4809	1.747	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[5]-3:C-4:C-4:	C(C[6a]C[6a]2)2(NC[5]C)(H)	H(CC[6a]2N)	N(C[5]C[5]2)(CC[6a]2H)(CC[6a]HH)	C(C[6a]C[6a]2)2(NC[5]C)(H)	H(CC[6a]2N)	N(C[5]C[5]2)(CC[6a]2H)(CC[6a]HH)	103.7847	0.516	3	103.7847	0.266	3	103.7847	0.266	3	105.8947	5.623	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:4:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(CNO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]HH)	108.6640	0.000	1	108.6640	0.000	1	108.6640	0.000	1	105.8947	5.623	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:4:	N[5a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	H(CN[5a]CN)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	H(CN[5a]CN)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	108.0070	0.000	1	108.0070	0.000	1	107.6750	0.220	2	105.8947	5.623	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	3:4:4:	N[5a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	H(CN[5a]CN)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	H(CN[5a]CN)	N(C[6a]C[6a]2)(CN[5a]CH)(SC[6a]OO)	107.3430	0.000	1	107.3430	0.000	1	107.6750	0.220	2	105.8947	5.623	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:1:1:	C-3:N-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CNN)(NOO)2(H)	H(CCNN)	N(CCHN)(O)2	C(CNN)(NOO)2(H)	H(CCNN)	N(CCHN)(O)2	108.6625	0.024	4	108.6625	0.001	4	108.6625	0.001	4	109.0237	5.529	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:1:1:	C[5a]-3:N-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(NOO)2(H)	H(CC[5a]NN)	N(CC[5a]HN)(O)2	C(C[5a]C[5a]N[5a])(NOO)2(H)	H(CC[5a]NN)	N(CC[5a]HN)(O)2	108.9418	3.479	10	108.9418	12.107	10	108.9418	12.107	10	109.0237	5.529	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:1:1:	C[6]-3:N-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]N[6]2)(NOO)2(H)	H(CC[6]NN)	N(CC[6]HN)(O)2	C(C[6]N[6]2)(NOO)2(H)	H(CC[6]NN)	N(CC[6]HN)(O)2	109.4062	0.277	4	109.4062	0.077	4	109.4062	0.077	4	109.0237	5.529	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:1:1:	N[5a]-3:N-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(N[5a]C[5a]N[5a])(NOO)2(H)	H(CN[5a]NN)	N(CN[5a]HN)(O)2	C(N[5a]C[5a]N[5a])(NOO)2(H)	H(CN[5a]NN)	N(CN[5a]HN)(O)2	109.2680	0.137	3	109.2680	0.019	3	109.2680	0.019	3	109.0237	5.529	21	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:2:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:N-2:H-1:	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NC[5a])(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NC[5a])(H)	108.2670	0.000	1	108.2670	0.000	1	108.2670	0.000	1	108.2670	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.3707	0.908	3	109.3707	0.824	3	109.4052	0.554	4	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.5090	0.000	1	109.5090	0.000	1	109.4052	0.554	4	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	106.3110	0.000	1	106.3110	0.000	1	106.3827	0.004	3	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]O)(H)	106.4370	0.000	1	106.4370	0.000	1	106.3827	0.004	3	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(COO)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(COO)(H)	106.4000	0.000	1	106.4000	0.000	1	106.3827	0.004	3	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	105.3050	0.000	1	105.3050	0.000	1	107.2721	1.614	7	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	109.2620	0.000	1	109.2620	0.000	1	107.2721	1.614	7	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	106.6210	0.000	1	106.6210	0.000	1	107.2721	1.614	7	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	106.8565	0.037	2	106.8565	0.001	2	107.2721	1.614	7	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	108.0020	0.134	2	108.0020	0.018	2	107.2721	1.614	7	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6]-3:C[6]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])2(NCH)(H)	H(CC[6]2N)	N(CC[6]2H)(CCO)(H)	C(C[6]C[6]N[6])2(NCH)(H)	H(CC[6]2N)	N(CC[6]2H)(CCO)(H)	106.9190	0.000	1	106.9190	0.000	1	105.7625	1.652	4	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6]-3:C[6]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6])2(NCH)(H)	H(CC[6]2N)	N(CC[6]2H)(CC[6a]O)(H)	C(C[6]C[6]N[6])2(NCH)(H)	H(CC[6]2N)	N(CC[6]2H)(CC[6a]O)(H)	105.3770	1.259	3	105.3770	1.586	3	105.7625	1.652	4	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	107.8300	0.055	2	107.8300	0.003	2	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	105.4935	0.933	2	105.4935	0.870	2	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.5440	1.902	2	107.5440	3.618	2	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]O)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	109.0018	0.319	4	109.0018	0.102	4	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(H)	108.8860	0.000	1	108.8860	0.000	1	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	108.4573	0.524	4	108.4573	0.275	4	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	107.3015	1.328	6	107.3015	1.763	6	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	108.2810	0.929	2	108.2810	0.863	2	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	108.6148	1.705	6	108.6148	2.906	6	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.6533	0.124	3	107.6533	0.015	3	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CSiC)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	106.8220	0.000	1	106.8220	0.000	1	107.9485	1.736	33	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[5a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	107.8500	0.000	1	107.8500	0.000	1	107.8500	0.000	1	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(CCO)(H)	107.2345	0.489	2	107.2345	0.239	2	107.2345	0.239	2	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	105.4160	0.318	2	105.4160	0.101	2	105.4160	0.101	2	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[5a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCO)(H)	107.0970	0.000	1	107.0970	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCC)(H)	106.5070	0.000	1	106.5070	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCO)(H)	106.3329	1.139	8	106.3329	1.297	8	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]O)(H)	105.9680	0.000	1	105.9680	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CNO)(H)	104.1130	0.000	1	104.1130	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(COO)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(COO)(H)	102.1480	0.000	1	102.1480	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCO)(H)	107.1551	0.624	10	107.1551	0.389	10	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[5]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[5]O)(H)	107.1450	0.141	2	107.1450	0.020	2	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6]H)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6]H)(H)	107.5940	0.123	2	107.5940	0.015	2	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6]O)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6]O)(H)	107.3020	0.000	1	107.3020	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6]S)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6]S)(H)	107.8270	0.000	1	107.8270	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]N)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]N)(H)	107.2510	0.000	1	107.2510	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CHO)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CHO)(H)	107.1690	0.124	3	107.1690	0.015	3	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CPdN)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CPdN)(H)	107.5830	0.000	1	107.5830	0.000	1	106.7351	1.493	34	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SCO)(H)	106.6440	0.281	2	106.6440	0.079	2	106.6440	0.079	2	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(CC[6a]NN)	N(CC[6a]HN)(CCO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(CC[6a]NN)	N(CC[6a]HN)(CCO)(H)	108.5540	0.000	1	108.5540	0.000	1	108.6005	0.004	2	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(CC[6a]NN)	N(CC[6a]HN)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)2(H)	H(CC[6a]NN)	N(CC[6a]HN)(CNO)(H)	108.6470	0.000	1	108.6470	0.000	1	108.6005	0.004	2	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:N[5]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(CNO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(CNO)(H)	106.5750	0.000	1	106.5750	0.000	1	108.2207	7.300	3	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:N[5]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(COO)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NCH)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(COO)(H)	109.0435	3.246	2	109.0435	10.539	2	108.2207	7.300	3	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:N[5]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]H)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(NC[6a]H)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(H)	107.6680	0.000	1	107.6680	0.000	1	107.6680	0.000	1	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:N[6]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(N[6]C[6]2)(NCH)(H)	H(CC[6a]N[6]N)	N(CC[6a]N[6]H)(CNO)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCH)(H)	H(CC[6a]N[6]N)	N(CC[6a]N[6]H)(CNO)(H)	106.6635	0.093	2	106.6635	0.009	2	106.6635	0.009	2	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:1:	N-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(NC[6a]H)(COO)(NCH)(H)	H(CCNN)	N(CCHN)(COO)(H)	C(NC[6a]H)(COO)(NCH)(H)	H(CCNN)	N(CCHN)(COO)(H)	109.0600	0.000	1	109.0600	0.000	1	109.0600	0.000	1	107.3355	2.069	102	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:3:	C[5a]-3:C[5]-3:N-3:H-1:	C-4:	C-4:C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(COO)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(COO)(NCH)	106.5720	0.000	1	106.5720	0.000	1	106.5720	0.000	1	106.1938	0.697	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:3:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCO)	104.9350	0.000	1	104.9350	0.000	1	104.9350	0.000	1	106.1938	0.697	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CCC)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCC)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]C)(CCO)	105.7690	0.000	1	105.7690	0.000	1	105.7690	0.000	1	106.1938	0.697	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCH)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(NCC)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(NCC)	106.8465	0.169	2	106.8465	0.029	2	106.8465	0.029	2	106.1938	0.697	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C-3:C-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(CC[6a]N)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CC[6a]N)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	105.8560	0.000	1	105.8560	0.000	1	105.8560	0.000	1	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C[5a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]O)(CCCH)	106.7680	0.146	2	106.7680	0.021	2	106.7680	0.021	2	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CHHN)	106.4340	0.335	3	106.4340	0.112	3	106.4340	0.112	3	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a,6a]C[6a])(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	107.5035	0.114	2	107.5035	0.013	2	107.3117	0.117	3	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	106.9280	0.000	1	106.9280	0.000	1	107.3117	0.117	3	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[3]O)(CCHH)	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[3]O)(CCHH)	105.6570	0.808	2	105.6570	0.652	2	105.6570	0.652	2	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:3:4:	C[6a]-3:N[6]-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(N[6]C[6]2)(NCC)(H)	H(CC[6a]N[6]N)	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	C(C[6a]C[6a]2)(N[6]C[6]2)(NCC)(H)	H(CC[6a]N[6]N)	N(CC[6a]N[6]H)(CC[6a]O)(CH3)	107.9610	0.000	1	107.9610	0.000	1	107.9610	0.000	1	106.6587	0.630	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[5a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	107.8830	0.000	1	107.8830	0.000	1	107.8830	0.000	1	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(SC[6a]OO)(H)	107.5415	0.544	2	107.5415	0.296	2	107.5415	0.296	2	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6]-3:C[6]-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]N[6])2(NHS)(H)	H(CC[6]2N)	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	H(CC[6]2N)	N(SC[6a]OO)(CC[6]2H)(H)	106.9130	0.000	1	106.9130	0.000	1	106.9130	0.000	1	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]3)(H)	108.1405	0.499	2	108.1405	0.249	2	108.1405	0.249	2	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a,6a]C[6a])(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.8745	0.088	2	106.8745	0.008	2	107.0882	1.973	5	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	104.9840	0.000	1	104.9840	0.000	1	107.0882	1.973	5	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.6370	0.000	1	108.6370	0.000	1	107.0882	1.973	5	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.0710	0.000	1	108.0710	0.000	1	107.0882	1.973	5	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(H)	107.1930	0.000	1	107.1930	0.000	1	107.1930	0.000	1	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(C[6a]C[6a]2)2(NHP)(H)	H(CC[6a]2N)	N(PC[6a]2Se)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NHP)(H)	H(CC[6a]2N)	N(PC[6a]2Se)(CC[6a]2H)(H)	108.3670	0.000	1	108.3670	0.000	1	108.3670	0.000	1	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	P[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	H(CC[6a]CN)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[5]H)(CCC)(H)	H(CC[6a]CN)	N(P[5]N[5]2O)(CC[6a]CH)(H)	107.7300	0.767	2	107.7300	0.588	2	107.7300	0.588	2	107.5081	0.867	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:2:	C[6]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCO)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(CC3)(ONi)	C(C[6]C[6]N[6])(C[6a]C[6a]2)(NCO)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(CC3)(ONi)	105.7940	0.000	1	105.7940	0.000	1	105.7940	0.000	1	105.7940	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[5a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]HH)(CCO)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]HH)(CCO)	106.4650	0.000	1	106.4650	0.000	1	106.4650	0.000	1	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[5a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:N-3:	C(C[5a]C[5a]2)(CNO)(NCN)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]HH)(NOO)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]HH)(NOO)	108.4300	0.000	1	108.4300	0.000	1	108.4300	0.000	1	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)(CCO)	106.7700	0.000	1	106.7700	0.000	1	106.7700	0.000	1	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	107.0080	0.000	1	107.0080	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(COO)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(COO)	107.3030	0.000	1	107.3030	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[5a]HH)(CC[6a]CH)(CC[6a]O)	107.2180	0.000	1	107.2180	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(CCO)	103.6840	0.000	1	103.6840	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	106.2050	0.000	1	106.2050	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[6a]O)	103.6030	0.000	1	103.6030	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(CNO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]O)	105.7890	0.000	1	105.7890	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(COO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]O)	C(C[6a]C[6a]2)(COO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]O)	107.1690	0.000	1	107.1690	0.000	1	105.9974	2.394	8	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCHH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCHH)(CCO)	106.8886	0.337	8	106.8886	0.113	8	106.5044	0.753	10	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(CCO)	104.9675	0.282	2	104.9675	0.080	2	106.5044	0.753	10	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCP)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCCH)(POO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCP)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCCH)(POO)	105.5925	0.634	2	105.5925	0.402	2	105.5925	0.402	2	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(COO)	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(COO)	103.5150	0.000	1	103.5150	0.000	1	103.5150	0.000	1	106.2245	1.674	24	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(COO)2(NCS)(H)	H(CCCN)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	H(CCCN)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	105.7480	0.000	1	105.7480	0.000	1	105.7480	0.000	1	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CCHH)(SCOO)	104.8650	0.000	1	104.8650	0.000	1	104.8650	0.000	1	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	106.8100	0.000	1	106.8100	0.000	1	106.8100	0.000	1	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	106.1070	0.000	1	106.1070	0.000	1	106.7615	0.857	2	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CCO)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[6a]C[6a]2)(CCO)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	107.4160	0.000	1	107.4160	0.000	1	106.7615	0.857	2	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	105.8630	0.000	1	105.8630	0.000	1	106.2380	0.281	2	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(CH3)	106.6130	0.000	1	106.6130	0.000	1	106.2380	0.281	2	106.2031	0.688	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]O)(NC[6a]H)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]O)(NC[6a]H)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.6103	0.236	3	108.6103	0.056	3	108.6103	0.056	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(H)	108.2370	0.000	1	108.2370	0.000	1	107.8043	0.161	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	107.7330	0.000	1	107.7330	0.000	1	107.8043	0.161	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a]N[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a]N[6a])(CC[5a]CH)(H)	107.4430	0.000	1	107.4430	0.000	1	107.8043	0.161	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(CC[6a]CN)	N(C[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(CC[6a]CN)	N(C[5]C[5]2)(CC[6a]CH)(H)	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	108.3470	0.000	1	108.3470	0.000	1	108.2587	0.006	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	108.1920	0.000	1	108.1920	0.000	1	108.2587	0.006	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	108.2370	0.000	1	108.2370	0.000	1	108.2587	0.006	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[5a,6a]C[6a])(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[5a,6a]C[6a])(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	108.0515	0.100	2	108.0515	0.010	2	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(CCHN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6a]H)(CCHN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.3200	0.000	1	107.3200	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.1410	0.000	1	107.1410	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.3650	0.438	3	108.3650	0.192	3	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	106.8820	0.000	1	106.8820	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.9947	0.986	12	107.9947	0.971	12	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	107.7290	0.000	1	107.7290	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	106.1025	0.091	2	106.1025	0.008	2	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.5623	1.876	3	107.5623	3.519	3	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	108.6600	0.000	1	108.6600	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.0173	0.384	10	108.0173	0.147	10	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	107.6370	1.334	10	107.6370	1.780	10	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.2990	0.000	1	108.2990	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.8960	0.000	1	107.8960	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.3995	0.128	2	108.3995	0.016	2	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]N[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[5a,6a]N[6a])(CC[6a]CH)(H)	C(C[6a]N[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[5a,6a]N[6a])(CC[6a]CH)(H)	108.8450	0.000	1	108.8450	0.000	1	107.8488	0.939	52	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:P-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(PO3)(H)	H(CC[6a]NP)	N(C[5]N[5]O[5])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5]H)(PO3)(H)	H(CC[6a]NP)	N(C[5]N[5]O[5])(CC[6a]HP)(H)	107.7290	0.000	1	107.7290	0.000	1	107.7290	0.000	1	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:P-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(CC[6a]NP)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(CC[6a]NP)	N(C[5a]N[5a]S[5a])(CC[6a]HP)(H)	107.8992	0.550	6	107.8992	0.302	6	107.8992	0.302	6	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:P-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(PO3)(H)	H(CC[6a]NP)	N(C[6]C[6]N[6])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6]H)(PO3)(H)	H(CC[6a]NP)	N(C[6]C[6]N[6])(CC[6a]HP)(H)	107.6200	0.000	1	107.6200	0.000	1	107.6200	0.000	1	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:P-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(CC[6a]NP)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(CC[6a]NP)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	107.6067	0.725	9	107.6067	0.526	9	107.6067	0.526	9	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	N-3:N-3:C-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(CCHO)(H)	H(CCNN)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	H(CCNN)	N(C[5a]N[5a]S[5a])(CCHN)(H)	109.3900	0.000	1	109.3900	0.000	1	108.9510	0.145	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	N-3:N-3:C-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(CHHO)(H)	H(CCNN)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CHHO)(H)	H(CCNN)	N(C[5a]N[5a]S[5a])(CCHN)(H)	108.7315	0.019	2	108.7315	0.000	2	108.9510	0.145	3	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	N-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(CCl3)(H)	H(CCNN)	N(C[6a]C[6a]2)(CCHN)(H)	C(NC[6a]H)2(CCl3)(H)	H(CCNN)	N(C[6a]C[6a]2)(CCHN)(H)	108.1312	0.291	6	108.1312	0.085	6	108.1312	0.085	6	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:1:	N[5]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(N[5]C[5]2)(NC[6a]H)(CH3)(H)	H(CN[5]CN)	N(C[6a]C[6a]2)(CN[5]CH)(H)	C(N[5]C[5]2)(NC[6a]H)(CH3)(H)	H(CN[5]CN)	N(C[6a]C[6a]2)(CN[5]CH)(H)	108.2820	0.000	1	108.2820	0.000	1	108.2820	0.000	1	107.9302	0.702	89	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:2:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	105.7910	0.000	1	105.7910	0.000	1	105.7910	0.000	1	105.7910	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[5a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a]2)(CC[5a]CH)(CC[6a]O)	107.8470	0.025	2	107.8470	0.001	2	107.8470	0.001	2	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	107.2018	0.293	4	107.2018	0.086	4	107.0128	0.202	9	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	106.8125	0.622	2	106.8125	0.386	2	107.0128	0.202	9	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCHN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	107.1400	0.000	1	107.1400	0.000	1	107.0128	0.202	9	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCO)	107.3280	0.000	1	107.3280	0.000	1	107.0128	0.202	9	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CC[6a]O)	106.2150	0.000	1	106.2150	0.000	1	107.0128	0.202	9	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	P[5]-3:C-4:P-3:	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	H(CC[6a]CN)	N(P[5]O[5]2)(CC[6a]CH)(PC[6a]C)	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	H(CC[6a]CN)	N(P[5]O[5]2)(CC[6a]CH)(PC[6a]C)	106.3995	0.054	2	106.3995	0.003	2	106.3995	0.003	2	107.0468	0.313	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[3]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	H(CC[6a]CN)	N(C[3]C[3]2)(CC[6a]CH)2	C(C[6a]C[6a]2)(NC[3]C)(CH3)(H)	H(CC[6a]CN)	N(C[3]C[3]2)(CC[6a]CH)2	106.5371	0.411	8	106.5371	0.169	8	106.5371	0.169	8	106.3185	1.809	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCCH)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCCH)	102.0800	0.000	1	102.0800	0.000	1	105.3633	8.139	3	106.3185	1.809	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(CH3)	107.0050	0.328	2	107.0050	0.108	2	105.3633	8.139	3	106.3185	1.809	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(CCCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	106.0425	0.019	2	106.0425	0.000	2	106.6907	1.261	3	106.3185	1.809	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	3:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(CHHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(CHHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	107.9870	0.000	1	107.9870	0.000	1	106.6907	1.261	3	106.3185	1.809	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	4:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(H)	108.6630	0.000	1	108.6630	0.000	1	108.6630	0.000	1	108.6630	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	4:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:C-3:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(CCO)	107.1150	0.065	2	107.1150	0.004	2	107.0253	0.026	3	107.0253	0.026	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	4:4:3:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:C-3:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]H)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]H)	106.8460	0.000	1	106.8460	0.000	1	107.0253	0.026	3	107.0253	0.026	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:3:4:1:	4:	4:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	P[5]-4:P-4:C-4:	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	H(CC[6a]CN)	N(P[5]O[5]2Rh)(PC[6a]RhC)(CC[6a]CH)	C(C[6a]C[6a]2)(NP[5]P)(CH3)(H)	H(CC[6a]CN)	N(P[5]O[5]2Rh)(PC[6a]RhC)(CC[6a]CH)	106.8515	0.298	2	106.8515	0.089	2	106.8515	0.089	2	106.8515	0.089	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:2:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NC[5])(CCHH)	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NC[5])(CCHH)	109.0205	0.016	2	109.0205	0.000	2	109.0205	0.000	2	109.0205	0.000	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	B[5]-3:B[5]-3:C-4:	C(NB[5]2)(CCHH)(H)2	H(CCHN)	N(B[5]O[5]2)2(CCHH)	C(NB[5]2)(CCHH)(H)2	H(CCHN)	N(B[5]O[5]2)2(CCHH)	109.0287	0.090	3	109.0287	0.008	3	109.0287	0.008	3	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	B[5a]-3:C[6a]-3:C-4:	C(NB[5a]C[6a])(CHHN)(H)2	H(CCHN)	N(B[5a]O[5a]2)(C[6a]C[6a]2)(CCHH)	C(NB[5a]C[6a])(CHHN)(H)2	H(CCHN)	N(B[5a]O[5a]2)(C[6a]C[6a]2)(CCHH)	108.9263	0.614	3	108.9263	0.377	3	108.9263	0.377	3	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C[5]-3:C-4:	C(NC[5]2)(CH3)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5])2(CCHH)	C(NC[5]2)(CH3)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5])2(CCHH)	109.2885	0.005	2	109.2885	0.000	2	109.2885	0.000	2	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-3:C-4:	C(NC[5a]C)(CH3)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	C(NC[5a]C)(CH3)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CC[6a]O)(CCHH)	108.9335	0.028	2	108.9335	0.001	2	108.9335	0.001	2	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(CH3)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(CCHH)	C(NC[5a]C[6a])(CH3)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(CCHH)	108.8690	0.000	1	108.8690	0.000	1	108.8690	0.000	1	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[4,6]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[4,6]O)(CCHH)	108.9256	0.093	5	108.9256	0.009	5	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[5a]O)(CCHH)	109.1250	0.058	2	109.1250	0.003	2	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	108.4649	0.990	49	108.4649	0.980	49	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	109.0065	0.013	2	109.0065	0.000	2	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	109.0760	0.008	2	109.0760	0.000	2	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	109.0542	0.440	75	109.0542	0.193	75	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]Ni)(CCHH)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]Ni)(CCHH)	109.4650	0.006	2	109.4650	0.000	2	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	108.3725	0.924	4	108.3725	0.854	4	108.8320	0.545	141	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCCF)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(NC[6a]2)(CCCF)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	108.4687	0.043	3	108.4687	0.002	3	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	109.4290	0.014	2	109.4290	0.000	2	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	109.2155	0.128	11	109.2155	0.016	11	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	108.9265	0.118	13	108.9265	0.014	13	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(NC[6a]2)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(C[6a]C[6a]2)(CCHH)	109.1290	0.007	2	109.1290	0.000	2	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	108.8121	0.594	10	108.8121	0.353	10	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	C(NC[6a]2)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CCHH)	108.9891	0.205	8	108.9891	0.042	8	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	109.5470	0.000	1	109.5470	0.000	1	108.9903	0.128	50	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	108.9830	0.074	4	108.9830	0.006	4	108.9830	0.006	4	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	C(NC[6a]2)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	107.7335	0.005	2	107.7335	0.000	2	107.7335	0.000	2	108.8721	0.422	208	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	B[5a]-3:C-4:H-1:	C(NB[5a]H)(CCHH)(H)2	H(CCHN)	N(B[5a]N[5a]2)(CCHH)(H)	C(NB[5a]H)(CCHH)(H)2	H(CCHN)	N(B[5a]N[5a]2)(CCHH)(H)	109.3358	0.162	4	109.3358	0.026	4	109.3358	0.026	4	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[3]-3:C-4:H-1:	C(NC[3]H)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)(H)	C(NC[3]H)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)(H)	109.2645	0.006	2	109.2645	0.000	2	109.2645	0.000	2	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:H-1:	C(NC[4]H)(CHHN)(H)2	H(CCHN)	N(C[4]C[4]2)(CCHH)(H)	C(NC[4]H)(CHHN)(H)2	H(CCHN)	N(C[4]C[4]2)(CCHH)(H)	108.9946	0.131	5	108.9946	0.017	5	108.9946	0.017	5	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(NC[4a]H)(CCHH)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(H)	C(NC[4a]H)(CCHH)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(H)	108.9974	0.337	8	108.9974	0.113	8	109.0655	0.139	17	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(NC[4a]H)(CHHN)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(H)	C(NC[4a]H)(CHHN)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(H)	109.1260	0.412	9	109.1260	0.170	9	109.0655	0.139	17	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]C[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]C[5])(CCHH)(H)	109.4255	0.005	2	109.4255	0.000	2	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	109.2412	0.425	10	109.2412	0.181	10	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]N[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]N[5])(CCHH)(H)	108.6440	0.044	2	108.6440	0.002	2	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)(H)	108.3697	1.094	6	108.3697	1.198	6	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]N[5]P[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]N[5]P[5])(CCHH)(H)	109.4135	0.021	2	109.4135	0.000	2	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]N[5]S[5])(CCHH)(H)	108.9710	0.047	2	108.9710	0.002	2	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5])(CCHH)(H)	C(NC[5]H)(CH3)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5])(CCHH)(H)	109.6110	0.462	2	109.6110	0.214	2	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)(H)2	H(CCHN)	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CH3)(H)2	H(CCHN)	N(C[5]N[5]S[5])(CCHH)(H)	109.3642	0.223	4	109.3642	0.050	4	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CHHN)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	109.3324	0.365	7	109.3324	0.133	7	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CHHN)(H)2	H(CCHN)	N(C[5]N[5]S[5])(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(CCHN)	N(C[5]N[5]S[5])(CCHH)(H)	108.7972	0.182	4	108.7972	0.033	4	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CHHO)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	C(NC[5]H)(CHHO)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(H)	109.0796	0.268	8	109.0796	0.072	8	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CHHS)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)(H)	C(NC[5]H)(CHHS)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)(H)	109.1703	0.311	4	109.1703	0.097	4	109.0953	0.298	53	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	108.6090	2.811	4	108.6090	7.899	4	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	109.7900	0.000	1	109.7900	0.000	1	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a,6]C[5a])(CCHH)(H)	108.9814	0.324	8	108.9814	0.105	8	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CCHH)(H)	108.9910	0.000	1	108.9910	0.000	1	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	109.0863	0.355	4	109.0863	0.126	4	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)(H)	109.7480	0.032	4	109.7480	0.001	4	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)(H)	109.2360	0.018	2	109.2360	0.000	2	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CCHH)(H)	109.6500	0.000	1	109.6500	0.000	1	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CHHN)(H)2	H(CCHN)	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	C(NC[5a]H)(CHHN)(H)2	H(CCHN)	N(C[5a]N[5a,6a]N[5a])(CCHH)(H)	108.9825	0.012	2	108.9825	0.000	2	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CHHN)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CHHN)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(H)	108.8700	0.000	1	108.8700	0.000	1	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CHNO)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CHNO)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	109.0235	0.046	2	109.0235	0.002	2	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CN3)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	109.2522	0.150	14	109.2522	0.022	14	109.1577	0.673	44	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CC3)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	108.7933	0.256	6	108.7933	0.066	6	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CC3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	108.8187	0.935	25	108.8187	0.875	25	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCCH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCCH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.4025	0.032	2	109.4025	0.001	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[5a,6]N[6])(CCHH)(H)	109.0497	0.306	4	109.0497	0.094	4	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6,6a]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6,6a]N[6])(CCHH)(H)	109.2205	0.019	2	109.2205	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.1224	1.588	54	109.1224	2.522	54	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	108.8155	0.063	2	108.8155	0.004	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	108.8635	0.211	11	108.8635	0.044	11	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHO)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CCHO)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.4735	0.009	2	109.4735	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CClHH)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CClHH)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)(H)	108.9410	0.011	2	108.9410	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	108.9720	0.060	4	108.9720	0.004	4	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	109.1370	0.271	9	109.1370	0.073	9	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]N[6]O[6])(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]N[6]O[6])(CCHH)(H)	109.0615	1.678	2	109.0615	2.816	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[5a,6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[5a,6]N[6])(CCHH)(H)	110.3700	1.300	2	110.3700	1.689	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6,6a]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6,6a]2)(CCHH)(H)	109.3368	0.138	10	109.3368	0.019	10	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)(H)	108.3547	0.165	4	108.3547	0.027	4	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.3739	0.339	10	109.3739	0.115	10	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	109.8462	0.448	4	109.8462	0.201	4	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	109.2330	0.004	2	109.2330	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHO)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)(H)	C(NC[6]H)(CHHO)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)(H)	109.1615	0.019	2	109.1615	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHO)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	C(NC[6]H)(CHHO)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)(H)	108.9625	0.033	2	108.9625	0.001	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHP)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHP)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	110.2120	0.011	2	110.2120	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHPP)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHPP)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	109.1655	0.015	2	109.1655	0.000	2	109.1006	1.087	165	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	108.7740	0.422	5	108.7740	0.178	5	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	107.3636	2.527	9	107.3636	6.385	9	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.7365	0.029	2	109.7365	0.001	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.2825	0.263	4	109.2825	0.069	4	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCCH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.6495	0.206	6	108.6495	0.042	6	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	109.2670	0.034	2	109.2670	0.001	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	109.7553	0.159	9	109.7553	0.025	9	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6,6a]N[6a])(CCHH)(H)	108.1020	0.069	2	108.1020	0.005	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.3494	1.463	25	109.3494	2.139	25	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]N[6a])(CCHH)(H)	109.2970	0.223	4	109.2970	0.050	4	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.2475	0.875	128	109.2475	0.766	128	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	108.8889	0.486	27	108.8889	0.236	27	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.9573	0.512	36	108.9573	0.262	36	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	108.9220	0.000	1	108.9220	0.000	1	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]2)(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]2)(CCHH)(H)	110.7795	3.040	2	110.7795	9.241	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	108.7065	0.032	4	108.7065	0.001	4	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.3370	0.000	1	109.3370	0.000	1	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CF3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CF3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	108.6935	0.023	2	108.6935	0.001	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CF3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CF3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.2890	0.167	6	109.2890	0.028	6	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CFFH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CFFH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	108.6477	0.058	3	108.6477	0.003	3	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(H)	109.0735	0.011	2	109.0735	0.000	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.2761	0.504	110	109.2761	0.254	110	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	109.2843	0.212	23	109.2843	0.045	23	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	110.2927	2.032	4	110.2927	4.128	4	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.3280	0.500	29	109.3280	0.250	29	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.1745	1.063	54	109.1745	1.130	54	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	108.9797	0.232	12	108.9797	0.054	12	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	109.8088	0.023	4	109.8088	0.001	4	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	108.9440	0.008	2	108.9440	0.000	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.7279	0.310	14	109.7279	0.096	14	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.2613	0.472	61	109.2613	0.223	61	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.0895	0.560	8	109.0895	0.314	8	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.6525	0.480	6	108.6525	0.230	6	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.0960	0.014	2	109.0960	0.000	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.4875	0.022	2	109.4875	0.000	2	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHS)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.7160	0.000	1	108.7160	0.000	1	109.1955	0.686	612	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	108.6098	0.768	4	108.6098	0.591	4	108.5404	0.467	5	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PSeCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PSeCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	108.2630	0.000	1	108.2630	0.000	1	108.5404	0.467	5	109.1642	0.717	907	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-2:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CN)	108.9670	0.126	4	108.9670	0.016	4	108.9670	0.016	4	108.9886	0.025	20	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	109.3260	0.006	2	109.3260	0.000	2	108.9939	0.028	16	108.9886	0.025	20	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	108.9802	0.080	12	108.9802	0.006	12	108.9939	0.028	16	108.9886	0.025	20	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(NO)	C(NC[6a]N)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(NO)	108.7440	0.011	2	108.7440	0.000	2	108.9939	0.028	16	108.9886	0.025	20	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	B[5]-3:C-4:C-3:	C(NB[5]C)(CH3)(H)2	H(CCHN)	N(B[5]O[5]2)(CCHH)(COP)	C(NB[5]C)(CH3)(H)2	H(CCHN)	N(B[5]O[5]2)(CCHH)(COP)	109.1480	0.000	1	109.1480	0.000	1	109.1480	0.000	1	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(CCHH)(CCO)	108.7165	0.030	2	108.7165	0.001	2	107.8822	0.937	4	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(CCO)	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(CCO)	107.0480	0.160	2	107.0480	0.026	2	107.8822	0.937	4	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)(CHHN)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C(NC[5a]N)(CHHN)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	109.4430	0.000	1	109.4430	0.000	1	109.4430	0.000	1	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(CIrN)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(CIrN)	108.0905	0.330	2	108.0905	0.109	2	108.5094	0.110	7	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(COO)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(COO)	108.5755	0.028	2	108.5755	0.001	2	108.5094	0.110	7	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(CHN)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(CHN)	108.8790	0.000	1	108.8790	0.000	1	108.5094	0.110	7	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-3:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(CIrC)	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(CIrC)	108.6775	0.006	2	108.6775	0.000	2	108.5094	0.110	7	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CBrCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CBrCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	108.2730	0.000	1	108.2730	0.000	1	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	108.6997	1.873	12	108.6997	3.508	12	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CFeN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CFeN)	108.8043	0.221	11	108.8043	0.049	11	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHN)	108.7340	0.870	19	108.7340	0.756	19	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHO)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHO)	109.0524	0.341	11	109.0524	0.116	11	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CInN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CInN)	108.6840	0.248	4	108.6840	0.062	4	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CIrN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CIrN)	108.9206	0.293	10	108.9206	0.086	10	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNiN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNiN)	108.8677	0.231	11	108.8677	0.053	11	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(COO)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(COO)	109.0910	0.008	2	109.0910	0.000	2	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CPdN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CPdN)	108.8666	0.144	8	108.8666	0.021	8	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CRhN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CRhN)	109.0773	0.093	8	109.0773	0.009	8	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CZnN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CZnN)	108.8657	0.290	9	108.8657	0.084	9	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(CHN)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(CHN)	109.1390	0.000	1	109.1390	0.000	1	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCH)	108.7303	0.148	3	108.7303	0.022	3	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	108.9437	2.042	20	108.9437	4.171	20	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCS)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCS)	109.0822	0.465	6	109.0822	0.216	6	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHH)	108.8925	0.045	2	108.8925	0.002	2	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHN)	109.3190	0.006	2	109.3190	0.000	2	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNN)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNN)	108.7802	0.323	4	108.7802	0.105	4	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNO)	109.0170	0.052	9	109.0170	0.003	9	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNS)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNS)	109.4750	0.048	2	109.4750	0.002	2	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CSS)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CSS)	109.1785	0.098	6	109.1785	0.010	6	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	108.9934	0.974	22	108.9934	0.949	22	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHO)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHO)	109.5190	0.006	2	109.5190	0.000	2	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	109.0794	0.406	8	109.0794	0.165	8	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CPdCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHN)	C(NC[6a]C)(CPdCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CHN)	108.8840	0.066	2	108.8840	0.004	2	108.9270	0.843	195	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(NC[6a]N)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(NOO)	C(NC[6a]N)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(NOO)	108.4425	0.033	2	108.4425	0.001	2	108.4425	0.001	2	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:P-3:	C(NC[6a]P)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(PCl2)	C(NC[6a]P)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(PCl2)	109.3773	0.137	4	109.3773	0.019	4	109.3773	0.019	4	108.9011	0.817	214	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)(H)2	H(CCHN)	N(B[5]C[5,6a]C[5,5])(CCHH)2	C(NB[5]C)(CH3)(H)2	H(CCHN)	N(B[5]C[5,6a]C[5,5])(CCHH)2	109.0880	0.272	4	109.0880	0.074	4	109.0880	0.074	4	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)2	108.9917	0.127	19	108.9917	0.016	19	108.9634	0.012	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(CH3)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)(CH3)	C(NC[3]C)(CH3)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)(CH3)	108.8680	0.048	5	108.8680	0.002	5	108.9634	0.012	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(CH3)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)2	C(NC[3]C)(CH3)(H)2	H(CCHN)	N(C[3]C[3]2)(CCHH)2	108.9587	0.068	13	108.9587	0.005	13	108.9634	0.012	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CCHH)(H)2	H(CCHN)	N(C[4]S[4]2)(CCHH)(CH3)	C(NC[4]C)(CCHH)(H)2	H(CCHN)	N(C[4]S[4]2)(CCHH)(CH3)	108.9620	0.310	6	108.9620	0.096	6	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CCHH)(H)2	H(CCHN)	N(C[4]S[4]2)(CCHH)2	C(NC[4]C)(CCHH)(H)2	H(CCHN)	N(C[4]S[4]2)(CCHH)2	109.3383	0.114	3	109.3383	0.013	3	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]C[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]C[4]2)(CCHH)2	109.1506	0.179	19	109.1506	0.032	19	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]C[4]N[4])(CCHH)2	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]C[4]N[4])(CCHH)2	109.0318	0.856	54	109.0318	0.733	54	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]N[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]N[4]2)(CCHH)2	109.0065	0.084	6	109.0065	0.007	6	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]O[4]S[4])(CCHH)2	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]O[4]S[4])(CCHH)2	109.1140	0.152	12	109.1140	0.023	12	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]S[4]2)(CCHH)2	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]S[4]2)(CCHH)2	108.4825	0.506	19	108.4825	0.256	19	108.9743	0.431	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4a]-3:C-4:C-4:	C(NC[4a]C)(CHHN)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(CH3)	C(NC[4a]C)(CHHN)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(CH3)	108.9805	0.016	2	108.9805	0.000	2	108.9805	0.000	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]C[5,5]N[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]C[5,5]N[5])(CCHH)2	109.2118	0.205	20	109.2118	0.042	20	109.2629	0.032	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]C[5]O[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]C[5]O[5])(CCHH)2	109.3821	0.071	7	109.3821	0.005	7	109.2629	0.032	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)2	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)2	109.4105	0.015	2	109.4105	0.000	2	109.2629	0.032	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]N[5]O[5])(CCHH)2	C(NC[5]C)(CH3)(H)2	H(CCHN)	N(C[5]N[5]O[5])(CCHH)2	109.2491	0.127	8	109.2491	0.016	8	109.2629	0.032	37	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)2	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)2	109.1101	0.400	8	109.1101	0.160	8	108.8404	2.458	57	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	109.0252	0.292	17	109.0252	0.085	17	108.8404	2.458	57	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	C(NC[5a]C)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]O[5a])(CC[6a]HH)(CCHH)	110.5705	0.084	2	110.5705	0.007	2	108.8404	2.458	57	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)2	C(NC[5a]C)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)2	107.9240	3.252	12	107.9240	10.578	12	108.8404	2.458	57	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	108.9533	0.314	14	108.9533	0.099	14	108.8404	2.458	57	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CHHO)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	C(NC[5a]C)(CHHO)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)(CH3)	109.0045	0.104	4	109.0045	0.011	4	108.8404	2.458	57	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:S-4:	C(NC[5a]S)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	C(NC[5a]S)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)(SCOO)	109.2862	0.604	6	109.2862	0.365	6	109.2862	0.365	6	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CC3)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CC3)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CCHH)	108.7947	0.055	4	108.7947	0.003	4	108.5738	0.075	8	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	108.3528	0.206	4	108.3528	0.042	4	108.5738	0.075	8	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)2	109.0215	0.108	4	109.0215	0.012	4	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6])(CCHH)2	109.0591	0.145	18	109.0591	0.021	18	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)2	108.9154	1.393	31	108.9154	1.940	31	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CC[6a]HH)(CCHH)	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CC[6a]HH)(CCHH)	109.3125	0.151	4	109.3125	0.023	4	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)2	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]N[6]2)(CCHH)2	109.1514	0.264	32	109.1514	0.070	32	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]N[6]O[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]N[6]O[6])(CCHH)2	109.1750	0.069	3	109.1750	0.005	3	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]N[6]S[6])(CCHH)2	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]N[6]S[6])(CCHH)2	108.9394	0.119	8	108.9394	0.014	8	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(CH3)	C(NC[6]C)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(CH3)	109.4300	0.000	1	109.4300	0.000	1	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)2	C(NC[6]C)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)2	109.2965	2.048	12	109.2965	4.194	12	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)2	C(NC[6]C)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)2	108.9137	0.373	4	108.9137	0.139	4	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CHHP)(H)2	H(CCHN)	N(C[6]C[5a,6]2)(CCHH)2	C(NC[6]C)(CHHP)(H)2	H(CCHN)	N(C[6]C[5a,6]2)(CCHH)2	108.5595	0.064	2	108.5595	0.004	2	109.0624	0.934	119	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CBrHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CBrHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.4443	0.620	6	109.4443	0.384	6	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]2)(CCHH)2	C(NC[6a]C)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]2)(CCHH)2	108.7938	0.108	4	108.7938	0.012	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.2760	0.010	2	108.2760	0.000	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.6033	0.103	4	108.6033	0.011	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CCCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	109.0565	1.422	2	109.0565	2.022	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)2	108.6208	0.251	11	108.6208	0.063	11	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)2	108.6270	0.000	1	108.6270	0.000	1	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]2)(CCHH)2	108.9424	0.179	7	108.9424	0.032	7	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)2	109.3185	0.027	4	109.3185	0.001	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	111.0885	3.220	4	111.0885	10.367	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.7591	1.138	27	108.7591	1.296	27	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.7598	1.158	89	108.7598	1.342	89	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.9617	0.241	7	108.9617	0.058	7	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	108.4640	0.000	1	108.4640	0.000	1	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	108.8895	0.109	4	108.8895	0.012	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(CH3)	109.4010	0.074	2	109.4010	0.005	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	108.8157	0.240	60	108.8157	0.058	60	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	106.8715	1.378	2	106.8715	1.899	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.9420	0.014	3	108.9420	0.000	3	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CClHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.5479	1.280	31	109.5479	1.638	31	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCoCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCoCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.3890	0.010	2	109.3890	0.000	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[4,6a]C[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[4,6a]C[6a])(CCHH)2	108.4567	0.086	3	108.4567	0.007	3	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]2)(CCHH)2	109.3273	0.057	3	109.3273	0.003	3	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)2	109.0850	0.000	1	109.0850	0.000	1	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)2	108.5228	0.270	4	108.5228	0.073	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	109.0835	0.015	2	109.0835	0.000	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]N[6a])(CCHH)2	108.7810	0.148	4	108.7810	0.022	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.9650	0.889	1707	108.9650	0.791	1707	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.8655	0.035	2	108.8655	0.001	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	108.4392	1.106	24	108.4392	1.224	24	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	108.7895	0.006	2	108.7895	0.000	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(CH3)	109.4470	0.017	2	109.4470	0.000	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	109.0292	0.284	124	109.0292	0.081	124	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]O[6a])(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]O[6a])(CCHH)2	108.7920	0.254	3	108.7920	0.064	3	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)2	108.2710	0.136	4	108.2710	0.018	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	109.6375	2.869	2	109.6375	8.230	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.9291	0.512	31	108.9291	0.262	31	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	109.1042	0.393	13	109.1042	0.155	13	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	108.8450	0.007	2	108.8450	0.000	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(CH3)	108.6790	0.000	1	108.6790	0.000	1	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)2	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)2	108.9460	0.046	4	108.9460	0.002	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	109.0773	0.676	11	109.0773	0.457	11	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.1497	1.348	81	109.1497	1.817	81	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.8808	0.249	5	108.8808	0.062	5	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(CH3)	108.9497	0.616	6	108.9497	0.380	6	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	108.6223	0.031	3	108.6223	0.001	3	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CCHH)	108.8620	0.044	2	108.8620	0.002	2	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	109.0731	0.187	10	109.0731	0.035	10	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.9128	0.120	4	108.9128	0.014	4	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.0628	0.468	20	109.0628	0.219	20	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHS)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CHHS)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	109.4890	0.773	8	109.4890	0.597	8	108.9649	0.796	2361	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:Nb-4:	C(NC[6a]Nb)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NbN3)	C(NC[6a]Nb)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NbN3)	108.5770	0.144	6	108.5770	0.021	6	108.5770	0.021	6	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	109.5175	2.106	2	109.5175	4.437	2	108.1678	3.430	17	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	107.9141	1.864	14	107.9141	3.475	14	108.1678	3.430	17	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	109.0190	0.000	1	109.0190	0.000	1	108.1678	3.430	17	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[3x6]-4:C-4:	C(NC[3x6]C[6a])(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(C[3x6]C[6,6]3)(CCHH)	C(NC[3x6]C[6a])(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(C[3x6]C[6,6]3)(CCHH)	108.8945	0.067	2	108.8945	0.005	2	108.8945	0.005	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(CC[6a]HO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)	C(NC[6a]C[6])(CC[6a]HO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)	109.2920	0.038	2	109.2920	0.001	2	109.2920	0.001	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:Nb-4:C-4:	C(NC[6a]Nb)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NbNNP)(CCHH)	C(NC[6a]Nb)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NbNNP)(CCHH)	108.1018	0.251	6	108.1018	0.063	6	108.1018	0.063	6	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(PIrCC)(CCHH)	C(NC[6a]P)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(PIrCC)(CCHH)	108.4470	0.130	3	108.4470	0.017	3	108.4470	0.017	3	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CBrCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CBrCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.1820	0.038	2	109.1820	0.001	2	108.8775	0.774	46	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.1748	0.267	5	109.1748	0.071	5	108.8775	0.774	46	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	108.6315	1.078	27	108.6315	1.162	27	108.8775	0.774	46	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCHI)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHI)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.0665	0.006	2	109.0665	0.000	2	108.8775	0.774	46	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.1800	0.230	4	109.1800	0.053	4	108.8775	0.774	46	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.3707	0.061	6	109.3707	0.004	6	108.8775	0.774	46	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[5]-3:C-4:C-4:	C(NP[5]C)(CH3)(H)2	H(CCHN)	N(P[5]N[5]2)(CCHH)2	C(NP[5]C)(CH3)(H)2	H(CCHN)	N(P[5]N[5]2)(CCHH)2	108.4300	0.214	4	108.4300	0.046	4	108.4300	0.046	4	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-3:C-4:C-4:	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]C[5,6]2)(CCHH)2	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]C[5,6]2)(CCHH)2	108.6996	0.140	5	108.6996	0.020	5	108.8253	0.058	9	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-3:C-4:C-4:	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]S[6]2)(CCHH)2	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]S[6]2)(CCHH)2	108.9825	0.261	4	108.9825	0.068	4	108.8253	0.058	9	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si-3:C-4:C-4:	C(NSiC)(CH3)(H)2	H(CCHN)	N(SiSi2)(CCHH)2	C(NSiC)(CH3)(H)2	H(CCHN)	N(SiSi2)(CCHH)2	108.6930	0.065	4	108.6930	0.004	4	108.6930	0.004	4	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si[5,5]-3:C-4:C-4:	C(NSi[5,5]C)(CHHN)(H)2	H(CCHN)	N(Si[5,5]C[5,5,6]P[5,5,6])(CCHH)(CC3)	C(NSi[5,5]C)(CHHN)(H)2	H(CCHN)	N(Si[5,5]C[5,5,6]P[5,5,6])(CCHH)(CC3)	108.3930	0.033	2	108.3930	0.001	2	108.3930	0.001	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si[5]-3:C-4:C-4:	C(NSi[5]C)(CHHN)(H)2	H(CCHN)	N(Si[5]N[5]2)(CCHH)(CC3)	C(NSi[5]C)(CHHN)(H)2	H(CCHN)	N(Si[5]N[5]2)(CCHH)(CC3)	108.6580	0.035	2	108.6580	0.001	2	108.6580	0.001	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:Ge-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(GeCCI)(H)2	H(CGeHN)	N(C[6a]C[6a]2)(CGeHH)(CH3)	C(NC[6a]C)(GeCCI)(H)2	H(CGeHN)	N(C[6a]C[6a]2)(CGeHH)(CH3)	108.1130	0.033	2	108.1130	0.001	2	108.1130	0.001	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PCoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.0715	0.460	37	109.0715	0.211	37	108.9481	0.345	89	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PFeCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PFeCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.6277	0.641	23	108.6277	0.411	23	108.9481	0.345	89	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.7245	1.409	4	109.7245	1.986	4	108.9481	0.345	89	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.8895	0.323	20	108.8895	0.105	20	108.9481	0.345	89	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PPdCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PPdCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.6730	0.000	1	108.6730	0.000	1	108.9481	0.345	89	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PRuCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PRuCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.2340	0.060	4	109.2340	0.004	4	108.9481	0.345	89	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(PC[6a]2Hg)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(CHHP)	C(NC[6a]C[6])(PC[6a]2Hg)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(C[6]C[6]2H)(CHHP)	108.7490	0.016	2	108.7490	0.000	2	108.7490	0.000	2	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:Ga-4:C-4:	C(NC[6a]Ga)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(GaNiNN)(CHHP)	C(NC[6a]Ga)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(GaNiNN)(CHHP)	109.3064	0.403	14	109.3064	0.163	14	109.3064	0.163	14	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:In-4:C-4:	C(NC[6a]In)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(InNiNN)(CHHP)	C(NC[6a]In)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(InNiNN)(CHHP)	110.9538	2.183	6	110.9538	4.765	6	110.9538	4.765	6	108.9638	0.803	2966	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[3,6]-4:C-3:C-4:	C(NC[3,6]C)(CHOO)(H)2	H(CCHN)	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	C(NC[3,6]C)(CHOO)(H)2	H(CCHN)	N(C[3,6]C[5a,6]C[3,6]H[3])(CC[6a]O)(CCHH)	109.1695	1.175	2	109.1695	1.379	2	109.1695	1.379	2	108.4267	0.888	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:B-3:C-4:	C(NC[5]B)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(BC[5]C)(CCHH)	C(NC[5]B)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(BC[5]C)(CCHH)	107.3515	0.011	2	107.3515	0.000	2	107.3515	0.000	2	108.4267	0.888	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-3:C-4:	C(NC[5]C)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C(NC[5]C)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	108.0215	0.019	2	108.0215	0.000	2	108.0215	0.000	2	108.4267	0.888	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6,6]-4:C-3:C-4:	C(NC[6,6]C)(CHHO)(H)2	H(CCHN)	N(C[6,6]C[3x6]2H)(CC[6a]O)(CCHH)	C(NC[6,6]C)(CHHO)(H)2	H(CCHN)	N(C[6,6]C[3x6]2H)(CC[6a]O)(CCHH)	109.1645	0.062	2	109.1645	0.004	2	109.1645	0.004	2	108.4267	0.888	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CCCH)(H)2	H(CCHN)	N(C[5]C[5]N[5]C)(CCHH)(H)	C(NC[5]H)(CCCH)(H)2	H(CCHN)	N(C[5]C[5]N[5]C)(CCHH)(H)	109.5455	0.023	2	109.5455	0.001	2	109.6064	0.259	5	109.2775	0.225	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	109.6470	0.715	3	109.6470	0.512	3	109.6064	0.259	5	109.2775	0.225	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CCHH)(H)2	H(CCHN)	N(P[6]O[6]2O)(CCHH)(H)	C(NP[6]H)(CCHH)(H)2	H(CCHN)	N(P[6]O[6]2O)(CCHH)(H)	109.3020	0.024	2	109.3020	0.001	2	109.0720	0.112	8	109.2775	0.225	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CHHN)(H)2	H(CCHN)	N(P[6]O[6]2S)(CCHH)(H)	C(NP[6]H)(CHHN)(H)2	H(CCHN)	N(P[6]O[6]2S)(CCHH)(H)	109.2195	0.115	4	109.2195	0.013	4	109.0720	0.112	8	109.2775	0.225	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CHHO)(H)2	H(CCHN)	N(P[6]N[6]2O)(CCHH)(H)	C(NP[6]H)(CHHO)(H)2	H(CCHN)	N(P[6]N[6]2O)(CCHH)(H)	108.5470	0.031	2	108.5470	0.001	2	109.0720	0.112	8	109.2775	0.225	13	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[3]-4:C-4:C-3:	C(NC[3]C)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(COO)	108.3030	0.004	2	108.3030	0.000	2	109.0093	0.300	6	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[3]-4:C-4:C-3:	C(NC[3]C)(CHHN)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CHHN)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(COO)	109.3625	0.043	4	109.3625	0.002	4	109.0093	0.300	6	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCN)	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCN)	108.8325	0.021	2	108.8325	0.000	2	108.0926	0.201	21	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CHN)	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CHN)	108.1188	0.148	6	108.1188	0.022	6	108.0926	0.201	21	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CHO)	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CHO)	108.2620	0.000	1	108.2620	0.000	1	108.0926	0.201	21	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CRhN)	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CRhN)	107.7474	0.145	10	107.7474	0.021	10	108.0926	0.201	21	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCO)	C(NC[5]C)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCO)	108.7700	0.000	1	108.7700	0.000	1	108.0926	0.201	21	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]O[5]C)(CCHH)(COO)	C(NC[5]C)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]O[5]C)(CCHH)(COO)	109.0600	0.000	1	109.0600	0.000	1	108.0926	0.201	21	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CCO)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CCO)	108.8725	0.025	2	108.8725	0.001	2	108.9349	0.018	17	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CHN)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CHN)	108.9982	0.090	4	108.9982	0.008	4	108.9349	0.018	17	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CIrN)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CIrN)	108.9326	0.181	8	108.9326	0.033	8	108.9349	0.018	17	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CRhN)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CRhN)	108.8983	0.057	3	108.8983	0.003	3	108.9349	0.018	17	108.5430	0.325	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Dy)(CCHH)2	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Dy)(CCHH)2	108.7823	0.048	4	108.7823	0.002	4	108.7638	0.093	19	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Er)(CCHH)2	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Er)(CCHH)2	108.8972	0.034	4	108.8972	0.001	4	108.7638	0.093	19	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Sc)(CCHH)2	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Sc)(CCHH)2	108.9922	0.023	4	108.9922	0.001	4	108.7638	0.093	19	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Y)(CCHH)2	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Y)(CCHH)2	108.5464	0.419	7	108.5464	0.176	7	108.7638	0.093	19	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C-4:C-4:Si-4:	C(NSiC)(CH3)(H)2	H(CCHN)	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	H(CCHN)	N(CCHH)2(SiC3)	108.6275	0.276	4	108.6275	0.076	4	108.6275	0.076	4	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3,3]-4:C-4:C-4:	C(NC[3,3]C)(CH3)(H)2	H(CCHN)	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C(NC[3,3]C)(CH3)(H)2	H(CCHN)	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	109.1577	0.272	4	109.1577	0.074	4	109.1577	0.074	4	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CHHS)(H)2	H(CCHN)	N(C[5]C[5,6]C[5]Ti)(CCHH)2	C(NC[5]C)(CHHS)(H)2	H(CCHN)	N(C[5]C[5,6]C[5]Ti)(CCHH)2	108.7510	0.220	4	108.7510	0.048	4	108.7510	0.048	4	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.8385	0.012	2	108.8385	0.000	2	108.7643	0.097	12	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.7258	0.276	6	108.7258	0.076	6	108.7643	0.097	12	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.7848	0.472	4	108.7848	0.223	4	108.7643	0.097	12	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	Ge-4:C-4:Si-4:	C(NGeSi)(CHHN)(H)2	H(CCHN)	N(GeC[6a]NN)(CCHH)(SiC3)	C(NGeSi)(CHHN)(H)2	H(CCHN)	N(GeC[6a]NN)(CCHH)(SiC3)	109.4375	0.019	2	109.4375	0.000	2	109.4375	0.000	2	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	Ge[6]-4:C-4:C-4:	C(NGe[6]C)(CH3)(H)2	H(CCHN)	N(Ge[6]C[6]N[6]C)(CCHH)2	C(NGe[6]C)(CH3)(H)2	H(CCHN)	N(Ge[6]C[6]N[6]C)(CCHH)2	108.8750	0.098	3	108.8750	0.010	3	108.8750	0.010	3	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(CCHH)(H)2	H(CCHN)	N(P[5]N[5,5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	H(CCHN)	N(P[5]N[5,5]2O)(CCHH)(CH3)	109.0373	0.063	4	109.0373	0.004	4	108.8193	1.894	18	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(CCHH)(H)2	H(CCHN)	N(P[5]N[5]2O)(CCHH)(CH3)	C(NP[5]C)(CCHH)(H)2	H(CCHN)	N(P[5]N[5]2O)(CCHH)(CH3)	108.2134	1.918	8	108.2134	3.677	8	108.8193	1.894	18	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(CClHH)(H)2	H(CCHN)	N(P[5]N[5]O[5]O)(CCHH)2	C(NP[5]C)(CClHH)(H)2	H(CCHN)	N(P[5]N[5]O[5]O)(CCHH)2	109.4820	0.368	6	109.4820	0.135	6	108.8193	1.894	18	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(CClHH)(H)2	H(CCHN)	N(P[6]N[6]O[6]O)(CCHH)2	C(NP[6]C)(CClHH)(H)2	H(CCHN)	N(P[6]N[6]O[6]O)(CCHH)2	108.7870	0.289	4	108.7870	0.084	4	109.0558	0.106	14	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(CClHH)(H)2	H(CCHN)	N(P[6]O[6]2O)(CCHH)2	C(NP[6]C)(CClHH)(H)2	H(CCHN)	N(P[6]O[6]2O)(CCHH)2	109.5187	0.036	3	109.5187	0.001	3	109.0558	0.106	14	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]C[5,6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]C[5,6]2O)(CCHH)2	108.9225	0.138	4	108.9225	0.019	4	109.0558	0.106	14	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]O[6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]O[6]2O)(CCHH)2	109.1290	0.151	3	109.1290	0.023	3	109.0558	0.106	14	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(CH3)(H)2	H(CCHN)	N(SiCCN)(CCHH)2	C(NSiC)(CH3)(H)2	H(CCHN)	N(SiCCN)(CCHH)2	108.8526	0.087	8	108.8526	0.008	8	108.8526	0.008	8	108.8600	0.450	88	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	5:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[5]-5:C-4:C-4:	C(NP[5]C)(CH3)(H)2	H(CCHN)	N(P[5]N[5]2CeN)(CCHH)2	C(NP[5]C)(CH3)(H)2	H(CCHN)	N(P[5]N[5]2CeN)(CCHH)2	108.6430	0.177	2	108.6430	0.031	2	108.6430	0.031	2	108.6430	0.031	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	6:3:4:	N-3:C-4:H-1:H-1:	C-4:	Nb[3x3]-6:C[6a]-3:C-4:	C(NNb[3x3]C[6a])(CC3)(H)2	H(CCHN)	N(Nb[3x3]P[3x3]3NN)(C[6a]C[6a]2)(CCHH)	C(NNb[3x3]C[6a])(CC3)(H)2	H(CCHN)	N(Nb[3x3]P[3x3]3NN)(C[6a]C[6a]2)(CCHH)	107.8510	0.340	6	107.8510	0.116	6	107.8510	0.116	6	107.8510	0.116	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	6:4:3:	N-3:C-4:H-1:H-1:	C-4:	B[3x3,3x5,12x6]-6:C-4:C-3:	C(NB[3x3,3x5,12x6]C)(CH3)(H)2	H(CCHN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Sn)(CCHH)(CCH)	C(NB[3x3,3x5,12x6]C)(CH3)(H)2	H(CCHN)	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Sn)(CCHH)(CCH)	109.5280	0.244	4	109.5280	0.060	4	109.5280	0.060	4	109.5280	0.060	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:1:1:	4:	6:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si[5]-6:C-4:C-4:	C(NSi[5]C)(CH3)(H)2	H(CCHN)	N(Si[5]C[5]2Li2N)(CCHH)2	C(NSi[5]C)(CH3)(H)2	H(CCHN)	N(Si[5]C[5]2Li2N)(CCHH)2	108.6858	0.094	5	108.6858	0.009	5	108.6858	0.009	5	108.6858	0.009	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:2:1:	4:	3:4:1:	N-3:C-4:C-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	109.1210	0.000	1	109.1210	0.000	1	109.1210	0.000	1	109.4434	0.130	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:2:1:	4:	3:4:1:	N-3:C-4:O-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHNO)(OO)(H)	H(CCNO)	N(C[6a]C[6a]2)(CCHO)(H)	C(NC[6a]H)(CHNO)(OO)(H)	H(CCNO)	N(C[6a]C[6a]2)(CCHO)(H)	109.5240	0.360	4	109.5240	0.130	4	109.5240	0.130	4	109.4434	0.130	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:2:1:	4:	3:4:4:	N-3:C-4:C-2:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCH)(CN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCCH)(CN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	107.1430	0.000	1	107.1430	0.000	1	107.1430	0.000	1	108.6580	4.590	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:2:1:	4:	3:4:4:	N-3:C-4:O-2:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCCH)(OC)(H)	H(CCNO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(NC[6a]S)(CCCH)(OC)(H)	H(CCNO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	110.1730	0.000	1	110.1730	0.000	1	110.1730	0.000	1	108.6580	4.590	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]O)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]O)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.7020	0.000	1	108.7020	0.000	1	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[4]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	C(CN[4]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	109.0100	0.000	1	109.0100	0.000	1	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.5890	0.000	1	108.5890	0.000	1	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	109.6355	0.197	2	109.6355	0.039	2	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.9014	1.016	16	108.9014	1.032	16	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	109.4740	0.059	2	109.4740	0.004	2	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[6]O)(CCHN)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CN[6]O)(CCHN)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.2540	0.000	1	108.2540	0.000	1	108.9665	0.770	24	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6,6]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6,6]C[4,6,6]C[6,6])(CN[5]2H)(NC[6a]H)(H)	H(CC[6,6]CN)	N(C[6a]C[6a]2)(CC[6,6]CH)(H)	C(C[6,6]C[4,6,6]C[6,6])(CN[5]2H)(NC[6a]H)(H)	H(CC[6,6]CN)	N(C[6a]C[6a]2)(CC[6,6]CH)(H)	108.5205	0.278	2	108.5205	0.077	2	108.5205	0.077	2	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[5,5,6]O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[5,5,6]O)(CC[6a]CH)(H)	106.9010	0.000	1	106.9010	0.000	1	107.4507	0.387	4	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5])(CC[6a]CH)(H)	107.6340	0.615	3	107.6340	0.379	3	107.4507	0.387	4	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	H(CC[6a]CN)	N(C[4a]C[4a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NC[4a]H)(H)	H(CC[6a]CN)	N(C[4a]C[4a]2)(CC[6a]CH)(H)	107.9520	0.066	2	107.9520	0.004	2	107.9520	0.004	2	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.7985	1.312	2	107.7985	1.721	2	108.0343	1.780	12	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.5310	0.000	1	108.5310	0.000	1	108.0343	1.780	12	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.3750	0.611	2	107.3750	0.373	2	108.0343	1.780	12	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.4290	0.000	1	107.4290	0.000	1	108.0343	1.780	12	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.1490	0.000	1	108.1490	0.000	1	108.0343	1.780	12	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.3910	1.952	5	108.3910	3.812	5	108.0343	1.780	12	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(PC[6a]2O)(NC[6a]H)(H)	H(CC[6a]NP)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NC[6a]H)(H)	H(CC[6a]NP)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	107.7930	0.000	1	107.7930	0.000	1	107.7930	0.000	1	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(NC[4a]H)(CCHH)(CNO)(H)	H(CCCN)	N(C[4a]C[4a]2)(CCCH)(H)	C(NC[4a]H)(CCHH)(CNO)(H)	H(CCCN)	N(C[4a]C[4a]2)(CCCH)(H)	109.6955	0.837	2	109.6955	0.700	2	109.6955	0.700	2	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CCCH)(COO)(H)	H(CCCN)	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CCCH)(COO)(H)	H(CCCN)	N(C[5]C[5]2)(CCCH)(H)	108.0375	0.134	2	108.0375	0.018	2	107.9447	0.888	4	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)(CHH)(H)	H(CCCN)	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)(CHH)(H)	H(CCCN)	N(C[5]C[5]S[5])(CCCH)(H)	106.7090	0.000	1	106.7090	0.000	1	107.9447	0.888	4	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)(COO)(H)	H(CCCN)	N(C[5]C[5]2)(CCCH)(H)	C(NC[5]H)(CH3)(COO)(H)	H(CCCN)	N(C[5]C[5]2)(CCCH)(H)	108.9950	0.000	1	108.9950	0.000	1	107.9447	0.888	4	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.8330	0.000	1	108.8330	0.000	1	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(COO)(H)	H(CCCN)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CCCH)(COO)(H)	H(CCCN)	N(C[6a]C[6a]N[6a])(CCCH)(H)	108.3660	0.764	2	108.3660	0.583	2	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.9133	0.051	3	108.9133	0.003	3	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.4293	0.310	3	108.4293	0.096	3	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(COO)(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(COO)(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	108.4225	1.183	2	108.4225	1.399	2	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	106.3880	0.000	1	106.3880	0.000	1	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHO)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	109.3675	0.985	2	109.3675	0.970	2	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHO)(COO)(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHO)(COO)(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	107.6420	0.000	1	107.6420	0.000	1	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	107.5160	0.000	1	107.5160	0.000	1	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(CNO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CNO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	109.9700	0.155	3	109.9700	0.024	3	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.0223	0.518	3	108.0223	0.268	3	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(COO)(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(COO)(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	108.8770	0.000	1	108.8770	0.000	1	108.5901	0.873	23	108.5256	1.078	74	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(CC[6a]CC)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	102.6350	0.000	1	102.6350	0.000	1	102.6350	0.000	1	102.6350	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	H(CC[6a]CN)	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a]C)(H)	H(CC[6a]CN)	N(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(CC[6a]O)	106.1710	0.000	1	106.1710	0.000	1	106.1710	0.000	1	105.9250	3.932	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CHO)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]C)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CHO)	102.8980	0.000	1	102.8980	0.000	1	102.8980	0.000	1	105.9250	3.932	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:3:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CCN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CCN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	105.5610	0.000	1	105.5610	0.000	1	106.6202	2.834	4	105.9250	3.932	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:3:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CNO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CNO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	105.8450	0.000	1	105.8450	0.000	1	106.6202	2.834	4	105.9250	3.932	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:3:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	107.5375	2.258	2	107.5375	5.098	2	106.6202	2.834	4	105.9250	3.932	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	3:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(CN[5a]HH)(NC[6a]S)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(SC[6a]OO)	107.8170	0.000	1	107.8170	0.000	1	107.8170	0.000	1	107.8170	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:S-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	H(CC[6a]NS)	N(CC[6a]HS)(O)2	C(C[6a]C[6a]2)(SC[6a]OO)(NOO)(H)	H(CC[6a]NS)	N(CC[6a]HS)(O)2	107.3660	0.000	1	107.3660	0.000	1	107.3660	0.000	1	107.3660	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:2:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:O-2:H-1:	C(CN[5]O)(CCCH)(NHO)(H)	H(CCCN)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	H(CCCN)	N(CCCH)(OC)(H)	109.3680	0.004	2	109.3680	0.000	2	109.3680	0.000	2	109.3680	0.000	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]H)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[5]H)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	100.9270	0.000	1	100.9270	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1095	1.357	2	108.1095	1.841	2	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]H)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8900	0.000	1	107.8900	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.9167	0.192	3	108.9167	0.037	3	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	107.6220	0.000	1	107.6220	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.9155	0.405	2	107.9155	0.164	2	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.4019	1.281	7	108.4019	1.641	7	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1047	0.555	3	108.1047	0.308	3	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.1540	0.000	1	109.1540	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.0075	0.705	6	108.0075	0.497	6	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.9285	0.456	6	108.9285	0.208	6	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.0704	0.746	5	109.0704	0.556	5	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.2913	0.616	23	109.2913	0.379	23	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CN[5]O)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.3500	0.000	1	108.3500	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CHHS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.0168	1.164	4	108.0168	1.355	4	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]S)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]S)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.9260	0.000	1	107.9260	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5a]S)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5a]S)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.9000	0.000	1	107.9000	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6]O)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CN[6]O)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.2510	0.000	1	109.2510	0.000	1	108.6041	1.643	69	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[5]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[5]O)(H)	108.2163	2.673	3	108.2163	7.143	3	108.0276	2.237	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[5a]O)(H)	107.7450	0.320	2	107.7450	0.102	2	108.0276	2.237	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	107.3850	0.000	1	107.3850	0.000	1	108.0276	2.237	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]N[5]O[5])(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	107.9080	0.000	1	107.9080	0.000	1	108.0276	2.237	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[5a]O)(H)	C(C[5]N[5]O[5])(CC[6]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[5a]O)(H)	108.7890	0.000	1	108.7890	0.000	1	108.0276	2.237	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	H(CC[5]C[6]N)	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	H(CC[5]C[6]N)	N(CC[5]C[6]H)(CC[5a]O)(H)	107.4330	0.000	1	107.4330	0.000	1	107.4330	0.000	1	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	108.3310	0.477	2	108.3310	0.227	2	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	107.6205	0.640	6	107.6205	0.409	6	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]O)(H)	107.4277	0.871	7	107.4277	0.759	7	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	107.5680	0.000	1	107.5680	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]O)(H)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]O)(H)	107.7140	0.000	1	107.7140	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	108.9070	0.034	2	108.9070	0.001	2	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	109.0060	0.000	1	109.0060	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[5a]O)(H)	108.4260	0.229	4	108.4260	0.053	4	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	107.0380	0.000	1	107.0380	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	108.5830	0.000	1	108.5830	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	106.6740	0.451	3	106.6740	0.204	3	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[5]O)(H)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[5]O)(H)	107.7310	0.776	5	107.7310	0.603	5	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[5a]O)(H)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[5a]O)(H)	108.8240	0.635	23	108.8240	0.403	23	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	107.8900	0.000	1	107.8900	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(H)	108.2910	0.000	1	108.2910	0.000	1	108.1969	0.794	59	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	106.3780	0.000	1	106.3780	0.000	1	106.6100	0.108	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	106.8420	0.000	1	106.8420	0.000	1	106.6100	0.108	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	106.2210	0.000	1	106.2210	0.000	1	106.3450	0.031	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(C[6a]C[6a]2)(H)	106.4690	0.000	1	106.4690	0.000	1	106.3450	0.031	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]N[6]O[6])(CCHH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(COO)(H)	C(C[6]N[6]O[6])(CCHH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(COO)(H)	109.4930	0.000	1	109.4930	0.000	1	109.4930	0.000	1	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.3703	0.810	6	107.3703	0.657	6	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5,6]O)(H)	107.9475	0.123	4	107.9475	0.015	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	107.8766	0.367	5	107.8766	0.134	5	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	108.1988	0.261	4	108.1988	0.068	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNO)(H)	107.5330	0.284	3	107.5330	0.081	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	107.8900	0.226	4	107.8900	0.051	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.0120	0.000	1	107.0120	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBr2N)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	106.8033	0.310	3	106.8033	0.096	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CBr3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.2460	0.000	1	107.2460	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	106.3380	0.680	3	106.3380	0.463	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCF)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.0850	0.000	1	107.0850	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	106.4936	1.818	7	106.4936	3.304	7	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.4479	0.672	20	107.4479	0.452	20	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.3171	0.574	12	107.3171	0.329	12	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	105.0710	0.000	1	105.0710	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.1380	0.000	1	107.1380	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCCS)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.0090	0.300	3	107.0090	0.090	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(H)	108.1650	0.000	1	108.1650	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.9381	0.470	11	107.9381	0.221	11	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	106.7803	1.674	3	106.7803	2.802	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]H)(H)	108.1850	0.000	1	108.1850	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.6412	0.404	8	107.6412	0.163	8	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.0770	0.776	3	107.0770	0.602	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	106.4670	1.498	3	106.4670	2.245	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.5320	1.133	2	107.5320	1.283	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5a]O)(H)	108.0300	0.000	1	108.0300	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	110.3200	0.000	1	110.3200	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.9387	0.277	4	107.9387	0.077	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHS)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.4890	0.000	1	107.4890	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	108.2630	0.000	1	108.2630	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6]HP)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	106.6100	0.000	1	106.6100	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	108.1000	0.000	1	108.1000	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.8100	0.000	1	107.8100	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	106.5260	1.580	2	106.5260	2.495	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CC[6a]FN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	108.0200	0.129	2	108.0200	0.017	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.7760	1.295	3	107.7760	1.677	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	105.2895	1.083	2	105.2895	1.172	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCS)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCS)(H)	108.3065	0.046	2	108.3065	0.002	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]O)(H)	107.4488	0.142	5	107.4488	0.020	5	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]OO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	110.1580	0.000	1	110.1580	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCl3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	105.9970	0.000	1	105.9970	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CClCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.3016	0.497	5	107.3016	0.247	5	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CClHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	108.7250	0.000	1	108.7250	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	105.8500	0.000	1	105.8500	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CF3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.2700	0.000	1	107.2700	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CFHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	108.1300	0.000	1	108.1300	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(H)	108.3317	0.534	4	108.3317	0.285	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCN)(H)	108.2222	0.224	5	108.2222	0.050	5	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	107.8227	1.138	47	107.8227	1.296	47	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[3]O)(H)	107.0384	1.564	8	107.0384	2.445	8	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4,5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4,5]O)(H)	108.1330	0.000	1	108.1330	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4,6]O)(H)	107.9437	0.337	3	107.9437	0.113	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4]O)(H)	108.0310	0.178	2	108.0310	0.032	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5,6]O)(H)	103.4250	0.000	1	103.4250	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]O)(H)	108.3937	0.770	3	108.3937	0.593	3	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]S)(H)	103.6980	0.000	1	103.6980	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5a]O)(H)	107.8986	0.730	16	107.8986	0.532	16	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6,6]O)(H)	105.1700	0.000	1	105.1700	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]O)(H)	106.9177	0.957	4	106.9177	0.916	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]C)(H)	108.7120	0.000	1	108.7120	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]N)(H)	108.2632	0.145	4	108.2632	0.021	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.6991	0.902	64	107.6991	0.814	64	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]S)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]S)(H)	107.5255	0.177	2	107.5255	0.032	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHN)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHN)(H)	108.0360	0.000	1	108.0360	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNO)(H)	107.7142	0.376	24	107.7142	0.141	24	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	108.2956	0.239	12	108.2956	0.057	12	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CN[3]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CN[3]O)(H)	109.1090	0.000	1	109.1090	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CN[6,6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CN[6,6]O)(H)	107.6595	0.098	2	107.6595	0.010	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CN[6]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CN[6]O)(H)	107.9257	0.136	4	107.9257	0.018	4	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	108.0837	0.290	8	108.0837	0.084	8	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	106.1880	0.000	1	106.1880	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	108.0260	0.583	2	108.0260	0.339	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[3]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[3]O)(H)	107.1850	0.000	1	107.1850	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[4]O)(H)	107.1545	0.528	2	107.1545	0.279	2	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]H)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]H)(H)	108.0110	0.000	1	108.0110	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.9368	0.564	6	107.9368	0.318	6	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]N[6a])(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	108.3300	0.000	1	108.3300	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(H)	108.7740	0.000	1	108.7740	0.000	1	107.6365	0.939	383	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CH3)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCC)(O)	101.3422	2.371	4	101.3422	5.622	4	104.1209	14.872	7	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CH3)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCH)(O)	108.1190	0.000	1	108.1190	0.000	1	104.1209	14.872	7	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-1:	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCH)(O)	C(C[6a]C[6a]2)(CHHO)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCH)(O)	107.6795	0.409	2	107.6795	0.168	2	104.1209	14.872	7	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCHH)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	109.3420	0.000	1	109.3420	0.000	1	109.3205	0.001	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CHHN)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	109.2990	0.000	1	109.2990	0.000	1	109.3205	0.001	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.2530	0.000	1	107.2530	0.000	1	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	106.6360	0.000	1	106.6360	0.000	1	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	108.7787	0.217	3	108.7787	0.047	3	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.4810	0.000	1	107.4810	0.000	1	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	106.7980	0.000	1	106.7980	0.000	1	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6]HH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	108.3130	0.281	2	108.3130	0.079	2	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.9570	0.124	2	107.9570	0.015	2	107.9131	0.626	11	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[3]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CC[6a]O)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CC[6a]O)(H)	108.2920	0.000	1	108.2920	0.000	1	108.0650	0.048	3	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[3]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(COO)(H)	C(C[6a]C[6a]2)(C[3]C[3]2H)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(COO)(H)	107.9515	0.139	2	107.9515	0.019	2	108.0650	0.048	3	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	107.6657	5.009	16	107.6657	25.094	16	107.1763	20.165	21	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CCO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CCO)(H)	103.8285	0.404	2	103.8285	0.163	2	107.1763	20.165	21	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	106.9480	0.000	1	106.9480	0.000	1	107.1763	20.165	21	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	106.6060	0.000	1	106.6060	0.000	1	107.1763	20.165	21	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	106.8410	0.000	1	106.8410	0.000	1	107.1763	20.165	21	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	108.1360	0.000	1	108.1360	0.000	1	108.1360	0.000	1	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	107.4520	0.000	1	107.4520	0.000	1	106.8610	1.604	5	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(CCO)(H)	105.0190	0.000	1	105.0190	0.000	1	106.8610	1.604	5	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	108.4450	0.000	1	108.4450	0.000	1	106.8610	1.604	5	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	106.6945	0.333	2	106.6945	0.111	2	106.8610	1.604	5	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	108.5250	0.947	4	108.5250	0.896	4	108.5250	0.896	4	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	107.1570	0.000	1	107.1570	0.000	1	107.1570	0.000	1	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CCO)(H)	107.5520	0.368	2	107.5520	0.135	2	107.0849	0.315	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CC[6a]O)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CC[6a]O)(H)	107.0094	0.568	5	107.0094	0.323	5	107.0849	0.315	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CNS)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CNS)(H)	106.5280	0.000	1	106.5280	0.000	1	107.0849	0.315	8	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	N[3]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	H(CN[3]CN)	N(CN[3]CH)(COO)(H)	C(N[3]C[3]N[3])(CCHH)(NCH)(H)	H(CN[3]CN)	N(CN[3]CH)(COO)(H)	110.0990	0.000	1	110.0990	0.000	1	110.0990	0.000	1	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	N[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(N[5]C[5]2)(CBrCH)(NCH)(H)	H(CN[5]CN)	N(CN[5]CH)(COO)(H)	C(N[5]C[5]2)(CBrCH)(NCH)(H)	H(CN[5]CN)	N(CN[5]CH)(COO)(H)	108.5060	0.000	1	108.5060	0.000	1	108.2055	0.181	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:1:	N[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(N[5]C[5]2)(CCHH)(NCH)(H)	H(CN[5]CN)	N(CN[5]CH)(CNO)(H)	C(N[5]C[5]2)(CCHH)(NCH)(H)	H(CN[5]CN)	N(CN[5]CH)(CNO)(H)	107.9050	0.000	1	107.9050	0.000	1	108.2055	0.181	2	107.7588	2.103	591	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:2:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-2:	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(OH)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	H(CC[5a]CN)	N(CC[5a]CH)(COO)(OH)	108.0470	0.325	2	108.0470	0.106	2	107.8330	0.190	3	107.8330	0.190	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:2:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-2:	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CNO)(OH)	107.4050	0.000	1	107.4050	0.000	1	107.8330	0.190	3	107.8330	0.190	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CC[6a]S)	106.5160	0.000	1	106.5160	0.000	1	107.1863	5.532	4	107.2879	2.860	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)2	107.4097	2.828	3	107.4097	7.999	3	107.1863	5.532	4	107.2879	2.860	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCH)(NCH)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCH)(NCH)	107.5040	0.655	2	107.5040	0.429	2	107.4233	0.234	3	107.2879	2.860	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(NCC)	C(C[6a]C[6a]2)(CCHH)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(NCC)	107.2620	0.000	1	107.2620	0.000	1	107.4233	0.234	3	107.2879	2.860	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:B-3:C-4:	C(C[6a]C[6a]2)(CC3)(NBC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(BC[6a]2)(CH3)	C(C[6a]C[6a]2)(CC3)(NBC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(BC[6a]2)(CH3)	104.1630	0.000	1	104.1630	0.000	1	104.1630	0.000	1	106.3175	0.897	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5a]O)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5a]O)(CH3)	106.8080	0.281	2	106.8080	0.079	2	106.6253	0.163	7	106.3175	0.897	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]O)(CCHH)	106.7320	0.000	1	106.7320	0.000	1	106.6253	0.163	7	106.3175	0.897	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	106.8020	0.000	1	106.8020	0.000	1	106.6253	0.163	7	106.3175	0.897	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	106.7080	0.000	1	106.7080	0.000	1	106.6253	0.163	7	106.3175	0.897	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:3:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	106.2595	0.716	2	106.2595	0.513	2	106.6253	0.163	7	106.3175	0.897	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C-3:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CN[5]O)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CN[5]O)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	109.7390	0.000	1	109.7390	0.000	1	109.7390	0.000	1	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	H(CC[5]CN)	N(CC[5]CH)(PIrCC)(H)	C(C[5]N[5]O[5])(CCCH)(NHP)(H)	H(CC[5]CN)	N(CC[5]CH)(PIrCC)(H)	106.4500	0.000	1	106.4500	0.000	1	106.4500	0.000	1	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	108.7100	0.000	1	108.7100	0.000	1	108.7100	0.000	1	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.6010	0.000	1	108.6010	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	106.2350	0.000	1	106.2350	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.6370	0.000	1	108.6370	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	107.6020	0.000	1	107.6020	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	108.9800	0.000	1	108.9800	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(H)	107.5610	0.000	1	107.5610	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]HH)(H)	107.9650	0.000	1	107.9650	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	107.7260	0.000	1	107.7260	0.000	1	107.9134	0.744	8	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CCCN)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	108.0540	0.000	1	108.0540	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PNNO)(H)	105.6615	1.783	2	105.6615	3.178	2	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CC[6]N[5]H)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PN3)(H)	C(C[6a]C[6a]2)(CC[6]N[5]H)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PN3)(H)	106.1900	0.000	1	106.1900	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	106.2420	0.000	1	106.2420	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PCOS)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PCOS)(H)	108.0330	0.000	1	108.0330	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2B)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2B)(H)	107.6800	0.000	1	107.6800	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	107.7650	0.000	1	107.7650	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]CO)(H)	107.1910	0.000	1	107.1910	0.000	1	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PNNO)(H)	107.7840	0.455	3	107.7840	0.207	3	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	107.2092	0.876	4	107.2092	0.768	4	107.1667	1.036	16	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.1410	0.000	1	108.1410	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.8960	0.000	1	107.8960	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.5713	0.561	7	107.5713	0.315	7	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.7877	0.871	3	107.7877	0.758	3	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.3984	0.862	5	106.3984	0.743	5	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.1765	0.244	2	108.1765	0.060	2	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.9560	0.000	1	106.9560	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.0140	0.000	1	107.0140	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.5040	0.000	1	107.5040	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.0300	0.000	1	108.0300	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCOO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCOO)(H)	107.8700	0.000	1	107.8700	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CN[5]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.8470	0.000	1	106.8470	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SRhCO)(H)	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SRhCO)(H)	107.0270	0.000	1	107.0270	0.000	1	107.3843	0.621	26	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	106.1100	0.000	1	106.1100	0.000	1	106.1100	0.000	1	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	107.8230	0.000	1	107.8230	0.000	1	107.8230	0.000	1	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	H(CC[6a]NP)	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NHS)(H)	H(CC[6a]NP)	N(CC[6a]HP)(SC[6a]OO)(H)	108.6620	0.000	1	108.6620	0.000	1	107.9640	0.398	3	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(PO3)(NHS)(H)	H(CC[6a]NP)	N(CC[6a]HP)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(PO3)(NHS)(H)	H(CC[6a]NP)	N(CC[6a]HP)(SC[6a]OO)(H)	107.6150	0.255	2	107.6150	0.065	2	107.9640	0.398	3	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:Si-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(SiC[6a]CC)(NHP)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHP)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(PC[6a]2O)(H)	106.5480	0.000	1	106.5480	0.000	1	106.5480	0.000	1	107.4447	0.889	59	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(OC)	C(C[6a]C[6a]2)(CCHN)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(OC)	109.0940	0.000	1	109.0940	0.000	1	109.0940	0.000	1	108.1540	1.767	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:N-2:	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(NC)	C(C[6a]C[6a]2)(CHHN)(NNS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(NC)	107.2140	0.000	1	107.2140	0.000	1	107.2140	0.000	1	108.1540	1.767	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CN[5]O)(CCCH)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CN[5]O)(CCCH)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	108.0455	0.165	2	108.0455	0.027	2	108.0455	0.027	2	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCHH)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCHH)(CCO)	105.4860	0.000	1	105.4860	0.000	1	105.4860	0.000	1	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	106.7286	0.536	18	106.7286	0.287	18	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCS)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCS)	107.1270	0.552	2	107.1270	0.304	2	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCO)	106.1785	0.209	2	106.1785	0.044	2	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CC[6a]CH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(CCO)	106.9920	0.000	1	106.9920	0.000	1	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(CCO)	106.7740	0.062	2	106.7740	0.004	2	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(CCO)	106.4920	0.000	1	106.4920	0.000	1	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	106.5988	0.765	11	106.5988	0.585	11	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HO)(CC[6a]O)	107.0180	0.000	1	107.0180	0.000	1	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(CCO)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(CCO)	106.8180	0.000	2	106.8180	0.000	2	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6]O)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6]O)	105.6698	1.065	6	105.6698	1.134	6	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CCO)	106.8843	0.563	3	106.8843	0.317	3	106.5851	0.511	49	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(POO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(POO)	104.6647	1.722	4	104.6647	2.966	4	104.6647	2.966	4	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:C-3:	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(COO)	C(C[6a]C[6a]2)(CCCH)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(COO)	105.9420	0.000	1	105.9420	0.000	1	106.1505	0.087	2	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:C-3:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PCOO)(COO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PCOO)(COO)	106.3590	0.000	1	106.3590	0.000	1	106.1505	0.087	2	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCC)	106.1450	0.000	1	106.1450	0.000	1	105.8560	0.167	2	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CC[4]H)	105.5670	0.000	1	105.5670	0.000	1	105.8560	0.167	2	106.4487	0.919	60	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHHN)2	105.7370	0.000	1	105.7370	0.000	1	106.1485	0.119	4	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)3	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)3	106.2857	0.257	3	106.2857	0.066	3	106.1485	0.119	4	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]CH)(PPdOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]CH)(PPdOO)	106.7500	0.113	2	106.7500	0.013	2	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]CH)(PRuOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]CH)(PRuOO)	106.8680	0.000	1	106.8680	0.000	1	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PC[6a]2O)	106.4160	0.000	1	106.4160	0.000	1	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PIrOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PIrOO)	106.3797	0.687	3	106.3797	0.472	3	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PNiOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PNiOO)	105.3730	0.778	2	105.3730	0.605	2	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PRhOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PRhOO)	105.7157	0.788	8	105.7157	0.621	8	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CIrHH)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PIrOO)	C(C[6a]C[6a]2)(CIrHH)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PIrOO)	107.7280	0.000	1	107.7280	0.000	1	106.1179	0.739	18	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2S)(CH3)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2S)(CH3)	107.7520	0.000	1	107.7520	0.000	1	107.7520	0.000	1	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHS)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	106.6060	0.000	1	106.6060	0.000	1	107.9803	1.490	3	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CSnCH)	108.6675	0.383	2	108.6675	0.146	2	107.9803	1.490	3	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CBrCH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	105.5010	0.000	1	105.5010	0.000	1	105.4437	0.242	3	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	104.9260	0.000	1	104.9260	0.000	1	105.4437	0.242	3	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(CH3)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CH3)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	105.9040	0.000	1	105.9040	0.000	1	105.4437	0.242	3	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	H(CC[6a]CN)	N(PC[6a]2Pd)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HN)(NCP)(H)	H(CC[6a]CN)	N(PC[6a]2Pd)(CC[6a]CH)(CH3)	103.4660	2.315	2	103.4660	5.360	2	103.4660	5.360	2	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pd)(CC[6a]CH)(PC[6a]2S)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pd)(CC[6a]CH)(PC[6a]2S)	105.4690	0.000	1	105.4690	0.000	1	105.3775	0.017	2	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pt)(CC[6a]CH)(PC[6a]2S)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pt)(CC[6a]CH)(PC[6a]2S)	105.2860	0.000	1	105.2860	0.000	1	105.3775	0.017	2	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pd)(PC[6a]2Se)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pd)(PC[6a]2Se)(CC[6a]CH)	105.8730	0.000	1	105.8730	0.000	1	106.1215	0.124	2	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pt)(PC[6a]2Se)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]2Pt)(PC[6a]2Se)(CC[6a]CH)	106.3700	0.000	1	106.3700	0.000	1	106.1215	0.124	2	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	N-3:C-4:B-3:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CCCH)(BCN)(H)	H(CBCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CCCH)(BCN)(H)	H(CBCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	102.0740	0.000	1	102.0740	0.000	1	102.0740	0.000	1	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:3:1:	4:	4:4:4:	N-3:C-4:C-3:H-1:	C-4:	P[4]-4:C-4:C-4:	C(NP[4]C)(CH3)(CHH)(H)	H(CCCN)	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)(CHH)(H)	H(CCCN)	N(P[4]C[4,6a]2O)(CCCH)2	104.1700	0.000	1	104.1700	0.000	1	104.1700	0.000	1	105.9166	1.948	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	B[6,6]-3:C[4]-3:C-4:	C(NB[6,6]C[4])(CH3)2(H)	H(CCCN)	N(B[6,6]C[6,6]2)(C[4]N[4]2)(CCCH)	C(NB[6,6]C[4])(CH3)2(H)	H(CCCN)	N(B[6,6]C[6,6]2)(C[4]N[4]2)(CCCH)	106.8470	0.000	1	106.8470	0.000	1	106.8470	0.000	1	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	B[6,6]-3:C[5a]-3:C-4:	C(NB[6,6]C[5a])(CH3)2(H)	H(CCCN)	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	C(NB[6,6]C[5a])(CH3)2(H)	H(CCCN)	N(B[6,6]C[6,6]2)(C[5a]N[5a]2)(CCCH)	106.9890	0.000	1	106.9890	0.000	1	106.9890	0.000	1	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:Si-3:C-4:	C(NSiC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(SiCrN)(CCCH)	C(NSiC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(SiCrN)(CCCH)	106.2675	0.042	2	106.2675	0.002	2	106.2405	0.002	4	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:Si-3:C-4:	C(NSiC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(SiMoN)(CCCH)	C(NSiC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(SiMoN)(CCCH)	106.2135	0.005	2	106.2135	0.000	2	106.2405	0.002	4	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(CCHH)(CH3)(H)	H(CCCN)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)	C(NC[5a]C[6a])(CCHH)(CH3)(H)	H(CCCN)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)	106.7010	0.000	1	106.7010	0.000	1	106.7010	0.000	1	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C[6a]-3:C-4:	C(NC[6a]C[6])(CH3)2(H)	H(CCCN)	N(C[6]C[6]N[6])(C[6a]C[6a]2)(CCCH)	C(NC[6a]C[6])(CH3)2(H)	H(CCCN)	N(C[6]C[6]N[6])(C[6a]C[6a]2)(CCCH)	105.7120	0.116	2	105.7120	0.013	2	105.7120	0.013	2	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCCH)(CCHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CCCH)(CCHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	106.3430	0.000	1	106.3430	0.000	1	106.7136	1.568	5	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	108.2430	0.000	1	108.2430	0.000	1	106.7136	1.568	5	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]C)(CCCH)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]C)(CCCH)	104.8380	0.000	1	104.8380	0.000	1	106.7136	1.568	5	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	107.0720	0.148	2	107.0720	0.022	2	106.7136	1.568	5	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCCH)	C(NC[6a]2)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(CCCH)	107.7010	0.000	1	107.7010	0.000	1	106.2905	3.979	2	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:3:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)2(CCCH)	C(NC[6a]2)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)2(CCCH)	104.8800	0.000	1	104.8800	0.000	1	106.2905	3.979	2	106.4420	0.830	16	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[4]-3:C-4:H-1:	C(NC[4]H)(CH3)2(H)	H(CCCN)	N(C[4]N[4]2)(CCCH)(H)	C(NC[4]H)(CH3)2(H)	H(CCCN)	N(C[4]N[4]2)(CCCH)(H)	108.7830	0.294	2	108.7830	0.087	2	108.7830	0.087	2	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]N[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]N[5])(CCCH)(H)	109.0246	0.340	5	109.0246	0.116	5	108.4325	1.016	8	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]S[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]S[5])(CCCH)(H)	106.3580	0.000	1	106.3580	0.000	1	108.4325	1.016	8	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]N[5]2)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]N[5]2)(CCCH)(H)	107.9895	0.446	2	107.9895	0.199	2	108.4325	1.016	8	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]S[5a])(CCCH)(H)	C(NC[5a]H)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]S[5a])(CCCH)(H)	108.6340	0.501	2	108.6340	0.251	2	108.4227	0.178	4	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)2(H)	H(CCCN)	N(C[5a]N[5a]2)(CCCH)(H)	C(NC[5a]H)(CH3)2(H)	H(CCCN)	N(C[5a]N[5a]2)(CCCH)(H)	108.2115	0.326	2	108.2115	0.106	2	108.4227	0.178	4	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6]C[6,6a]2)(CCCH)(H)	C(NC[6]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6]C[6,6a]2)(CCCH)(H)	108.6953	0.259	3	108.6953	0.067	3	108.5416	0.216	12	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]C[6]2)(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]C[6]2)(CCCH)(H)	108.4163	0.772	4	108.4163	0.596	4	108.5416	0.216	12	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]C[6]S[6])(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]C[6]S[6])(CCCH)(H)	108.2950	0.000	1	108.2950	0.000	1	108.5416	0.216	12	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]N[6,6]N[6])(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]N[6,6]N[6])(CCCH)(H)	108.2610	0.000	1	108.2610	0.000	1	108.5416	0.216	12	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]N[6]2)(CCCH)(H)	C(NC[6]H)(CH3)2(H)	H(CCCN)	N(C[6]N[6]2)(CCCH)(H)	108.7307	0.188	3	108.7307	0.035	3	108.5416	0.216	12	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CC3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	105.6830	0.064	2	105.6830	0.004	2	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.4700	0.159	3	108.4700	0.025	3	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCHO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCHO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	107.7870	0.000	1	107.7870	0.000	1	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.9990	0.000	1	108.9990	0.000	1	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CHHO)(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CCHH)(CHHO)(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	107.9290	0.000	2	107.9290	0.000	2	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	109.7150	0.000	1	109.7150	0.000	1	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	107.1500	0.000	1	107.1500	0.000	1	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CClCH)(CFFS)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CClCH)(CFFS)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	107.8610	0.000	1	107.8610	0.000	1	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	108.4345	0.199	4	108.4345	0.039	4	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.4860	0.501	16	108.4860	0.251	16	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]N[6a])(CCCH)(H)	108.1683	0.341	3	108.1683	0.116	3	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	108.1747	0.517	3	108.1747	0.267	3	108.2287	0.637	38	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:P-4:P-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(PO3)2(H)	H(CNPP)	N(C[5a]N[5a]S[5a])(CHPP)(H)	C(NC[5a]H)(PO3)2(H)	H(CNPP)	N(C[5a]N[5a]S[5a])(CHPP)(H)	105.5590	0.000	1	105.5590	0.000	1	105.5590	0.000	1	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:P-4:P-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(PO3)2(H)	H(CNPP)	N(C[6]C[6]2)(CHPP)(H)	C(NC[6]H)(PO3)2(H)	H(CNPP)	N(C[6]C[6]2)(CHPP)(H)	106.8977	0.196	3	106.8977	0.039	3	107.9953	3.767	7	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:P-4:P-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(PO3)2(H)	H(CNPP)	N(C[6]C[6]N[6])(CHPP)(H)	C(NC[6]H)(PO3)2(H)	H(CNPP)	N(C[6]C[6]N[6])(CHPP)(H)	108.8185	2.324	4	108.8185	5.399	4	107.9953	3.767	7	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:P-4:P-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PO3)2(H)	H(CNPP)	N(C[6a]C[6a]N[6a])(CHPP)(H)	C(NC[6a]H)(PO3)2(H)	H(CNPP)	N(C[6a]C[6a]N[6a])(CHPP)(H)	107.1210	0.000	1	107.1210	0.000	1	107.1210	0.000	1	108.2541	0.934	73	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-3:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]O[5]2)(CCCH)(CNP)	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]O[5]2)(CCCH)(CNP)	107.3980	0.000	1	107.3980	0.000	1	107.3980	0.000	1	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)(CH3)2(H)	H(CCCN)	N(C[5a]N[5a]2)(CCCH)(NOO)	C(NC[5a]N)(CH3)2(H)	H(CCCN)	N(C[5a]N[5a]2)(CCCH)(NOO)	104.5460	0.000	1	104.5460	0.000	1	104.5460	0.000	1	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CBHH)(CCHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CHN)	C(NC[6a]C)(CBHH)(CCHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CHN)	103.9285	2.869	2	103.9285	8.230	2	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	108.1490	0.433	6	108.1490	0.188	6	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CHO)	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CHO)	107.8775	0.138	2	107.8775	0.019	2	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CNO)	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CNO)	107.9930	0.000	1	107.9930	0.000	1	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCH)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCH)	107.0895	0.120	2	107.0895	0.014	2	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCO)	106.5968	1.665	9	106.5968	2.771	9	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CNN)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CNN)	106.3440	0.000	1	106.3440	0.000	1	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(COO)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(COO)	107.5980	0.136	2	107.5980	0.018	2	107.0236	2.638	25	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	Si-3:C-4:C-3:	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]W)(CCCH)(CNW)	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]W)(CCCH)(CNW)	108.1110	0.000	2	108.1110	0.000	2	108.1110	0.000	2	107.0260	2.570	29	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[4,4]-3:C-4:C-4:	C(NB[4,4]C)(CH3)2(H)	H(CCCN)	N(B[4,4]Si[4x4]2)(CCCH)2	C(NB[4,4]C)(CH3)2(H)	H(CCCN)	N(B[4,4]Si[4x4]2)(CCCH)2	105.6240	0.157	2	105.6240	0.025	2	105.6240	0.025	2	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[4]-3:C-4:C-4:	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]N[4,4]N[4])(CCCH)2	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]N[4,4]N[4])(CCCH)2	104.5930	1.349	2	104.5930	1.820	2	106.2498	1.396	8	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[4]-3:C-4:C-4:	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]N[4]2)(CCCH)2	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]N[4]2)(CCCH)2	106.8020	0.355	6	106.8020	0.126	6	106.2498	1.396	8	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5,6a]P[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5,6a]P[5])(CCCH)2	106.4515	0.535	2	106.4515	0.287	2	105.7943	0.487	18	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5]2)(CCCH)2	106.4405	0.098	2	106.4405	0.010	2	105.7943	0.487	18	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5]N[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5]N[5])(CCCH)2	106.5570	0.273	2	106.5570	0.074	2	105.7943	0.487	18	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5]O[5])(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5]O[5])(CCCH)2	105.5680	0.811	6	105.5680	0.657	6	105.7943	0.487	18	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5x3,6x5,20x6]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5x3,6x5,20x6]2)(CCCH)2	105.3440	0.263	2	105.3440	0.069	2	105.7943	0.487	18	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-3:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]N[5]2)(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]N[5]2)(CCCH)2	105.3257	0.183	4	105.3257	0.034	4	105.7943	0.487	18	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[6]-3:C-4:C-4:	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]N[6]2)(CCCH)2	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]N[6]2)(CCCH)2	105.3485	0.300	6	105.3485	0.090	6	105.3485	0.090	6	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[6a]-3:C-4:C-4:	C(NB[6a]C)(CH3)2(H)	H(CCCN)	N(B[6a]C[6a]2)(CCCH)2	C(NB[6a]C)(CH3)2(H)	H(CCCN)	N(B[6a]C[6a]2)(CCCH)2	105.2280	1.397	2	105.2280	1.952	2	105.2280	1.952	2	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:C-4:Si-4:	C(NSiC)(CH3)2(H)	H(CCCN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	H(CCCN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(SiC3)	106.6160	0.000	1	106.6160	0.000	1	106.6160	0.000	1	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:Ge-4:C-4:	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeCo2N)(CCCH)	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeCo2N)(CCCH)	105.0000	0.000	1	105.0000	0.000	1	106.4473	2.936	7	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:Ge-4:C-4:	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeMnCF)(CCCH)	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeMnCF)(CCCH)	103.2200	0.000	1	103.2200	0.000	1	106.4473	2.936	7	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:Ge-4:C-4:	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeRu2C)(CCCH)	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeRu2C)(CCCH)	106.9420	0.000	1	106.9420	0.000	1	106.4473	2.936	7	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C-3:Ge-4:C-4:	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeRu2N)(CCCH)	C(NGeC)(CH3)2(H)	H(CCCN)	N(CC[6a]N)(GeRu2N)(CCCH)	107.4922	0.405	4	107.4922	0.164	4	106.4473	2.936	7	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]2)(CCCH)2	107.2143	0.617	127	107.2143	0.380	127	107.2111	0.375	129	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]P[3])(CCCH)2	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]P[3])(CCCH)2	107.0075	0.187	2	107.0075	0.035	2	107.2111	0.375	129	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)2(H)	H(CCCN)	N(C[4]N[4]2)(CCCH)2	C(NC[4]C)(CH3)2(H)	H(CCCN)	N(C[4]N[4]2)(CCCH)2	105.7078	0.567	18	105.7078	0.322	18	105.9819	0.552	24	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[4]-3:C-4:C-4:	C(NC[4]C)(CH3)2(H)	H(CCCN)	N(C[4]O[4]S[4])(CCCH)2	C(NC[4]C)(CH3)2(H)	H(CCCN)	N(C[4]O[4]S[4])(CCCH)2	106.8042	0.601	6	106.8042	0.361	6	105.9819	0.552	24	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]P[5])(CCCH)2	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]P[5])(CCCH)2	106.2915	0.630	2	106.2915	0.397	2	106.8136	0.508	10	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]N[5]2)(CCCH)2	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]N[5]2)(CCCH)2	106.6590	0.433	2	106.6590	0.187	2	106.8136	0.508	10	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]O[5]2)(CCCH)2	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]O[5]2)(CCCH)2	107.0392	0.786	6	107.0392	0.618	6	106.8136	0.508	10	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]2)(CCCH)2	C(NC[5a]C)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]2)(CCCH)2	107.6575	1.387	2	107.6575	1.923	2	107.6575	1.923	2	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C(NC[5a]S)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	107.7230	0.000	1	107.7230	0.000	1	107.7230	0.000	1	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6]-3:C-4:B-4:	C(NC[6]B)(CH3)2(H)	H(CCCN)	N(C[6]N[6]2)(CCCH)(BH3)	C(NC[6]B)(CH3)2(H)	H(CCCN)	N(C[6]N[6]2)(CCCH)(BH3)	107.7730	0.000	1	107.7730	0.000	1	107.7730	0.000	1	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCCH)	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCCH)	107.4050	0.000	1	107.4050	0.000	1	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	104.7100	0.140	2	104.7100	0.020	2	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	107.3550	0.281	2	107.3550	0.079	2	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)2	107.3312	1.806	10	107.3312	3.263	10	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)2	105.6467	1.571	8	105.6467	2.469	8	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CHHN)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	106.8727	0.176	3	106.8727	0.031	3	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CHHO)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	105.7710	0.000	1	105.7710	0.000	1	106.5337	2.660	27	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CBrCH)(CBrHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(NC[6a]S)(CBrCH)(CBrHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	107.7620	0.000	1	107.7620	0.000	1	108.2095	0.401	2	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(NC[6a]S)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	108.6570	0.000	1	108.6570	0.000	1	108.2095	0.401	2	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[4]-3:C-4:C-4:	C(NP[4]C)(CH3)2(H)	H(CCCN)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	H(CCCN)	N(P[4]N[4]2)(CCCH)2	105.6485	1.708	6	105.6485	2.918	6	105.6485	2.918	6	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	Si[4]-3:C-4:C-4:	C(NSi[4]C)(CH3)2(H)	H(CCCN)	N(Si[4]N[4]2)(CCCH)2	C(NSi[4]C)(CH3)2(H)	H(CCCN)	N(Si[4]N[4]2)(CCCH)2	106.9275	0.138	2	106.9275	0.019	2	106.9275	0.019	2	106.7466	1.157	248	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:3:3:	N-3:C-4:C-4:H-1:	C-4:	C-4:Ga-3:C-3:	C(NGaC)(CH3)2(H)	H(CCCN)	N(CCCH)(GaNN)(CNN)	C(NGaC)(CH3)2(H)	H(CCCN)	N(CCCH)(GaNN)(CNN)	107.9870	0.013	2	107.9870	0.000	2	107.9870	0.000	2	107.9870	0.000	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:3:4:	N-3:C-4:C-4:H-1:	C-4:	Si[5]-4:C-3:C-4:	C(NSi[5]C)(CH3)2(H)	H(CCCN)	N(Si[5]C[5]2N)(CC[6a]N)(CCCH)	C(NSi[5]C)(CH3)2(H)	H(CCCN)	N(Si[5]C[5]2N)(CC[6a]N)(CCCH)	105.6877	0.212	4	105.6877	0.045	4	105.6877	0.045	4	105.6877	0.045	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[6,6]-4:C-4:H-1:	C(NP[6,6]H)(CH3)2(H)	H(CCCN)	N(P[6,6]C[6,6]2P)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(CCCN)	N(P[6,6]C[6,6]2P)(CCCH)(H)	108.7820	0.000	1	108.7820	0.000	1	108.7820	0.000	1	108.3352	0.087	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CH3)2(H)	H(CCCN)	N(P[6]N[6]2N)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(CCCN)	N(P[6]N[6]2N)(CCCH)(H)	108.2370	0.253	4	108.2370	0.064	4	108.2458	0.048	5	108.3352	0.087	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CH3)2(H)	H(CCCN)	N(P[6]N[6]2O)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(CCCN)	N(P[6]N[6]2O)(CCCH)(H)	108.2810	0.000	1	108.2810	0.000	1	108.2458	0.048	5	108.3352	0.087	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:2:	N-3:C-4:C-4:H-1:	C-4:	C-4:Si-4:C-2:	C(NSiC)(CH3)2(H)	H(CCCN)	N(CCCH)(SiC3)(CP)	C(NSiC)(CH3)2(H)	H(CCCN)	N(CCCH)(SiC3)(CP)	102.0020	0.000	1	102.0020	0.000	1	102.0020	0.000	1	102.0020	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:3:	N-3:C-4:C-4:H-1:	C-4:	B[6]-4:C-4:C-3:	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[6]2Cr)(CCCH)(CCN)	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[6]2Cr)(CCCH)(CCN)	108.1023	0.531	3	108.1023	0.282	3	108.1023	0.282	3	107.3663	0.611	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:3:	N-3:C-4:C-4:H-1:	C-4:	C-4:Si-4:C-3:	C(NSiC)(CH3)2(H)	H(CCCN)	N(CCCH)(SiC3)(CNN)	C(NSiC)(CH3)2(H)	H(CCCN)	N(CCCH)(SiC3)(CNN)	106.5150	0.000	1	106.5150	0.000	1	106.5150	0.000	1	107.3663	0.611	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:B-3:	C(NC[5]B)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2H)(CCCH)(BCC)	C(NC[5]B)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2H)(CCCH)(BCC)	106.7130	0.023	2	106.7130	0.001	2	106.7130	0.001	2	107.3663	0.611	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:3:	N-3:C-4:C-4:H-1:	C-4:	Si-4:C-4:C-3:	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]3)(CCCH)(CFeN)	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]3)(CCCH)(CFeN)	106.8370	0.000	1	106.8370	0.000	1	107.3410	0.508	2	107.3663	0.611	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:3:	N-3:C-4:C-4:H-1:	C-4:	Si-4:C-4:C-3:	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]HN)(CCCH)(CCN)	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]HN)(CCCH)(CCN)	107.8450	0.000	1	107.8450	0.000	1	107.3410	0.508	2	107.3663	0.611	8	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[3,3]-4:C-4:C-4:	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	106.6680	0.485	2	106.6680	0.235	2	106.5290	0.123	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[3,3]-4:C-4:C-4:	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	106.3900	0.239	2	106.3900	0.057	2	106.5290	0.123	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[4]-4:C-4:C-4:	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]P[4]2Pd)(CCCH)2	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]P[4]2Pd)(CCCH)2	107.4530	1.780	2	107.4530	3.170	2	106.5393	2.660	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[4]-4:C-4:C-4:	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]P[4]2Pt)(CCCH)2	C(NB[4]C)(CH3)2(H)	H(CCCN)	N(B[4]P[4]2Pt)(CCCH)2	105.6255	1.213	2	105.6255	1.471	2	106.5393	2.660	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-4:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5,6]N[5]Ru)(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5,6]N[5]Ru)(CCCH)2	106.0090	0.137	2	106.0090	0.019	2	106.0090	0.019	2	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[5,6]C[6]H)(CCCH)2	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[5,6]C[6]H)(CCCH)2	106.6105	0.603	2	106.6105	0.364	2	106.5697	0.166	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[6]2Cr)(CCCH)2	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[6]2Cr)(CCCH)2	106.5290	0.359	2	106.5290	0.129	2	106.5697	0.166	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C-4:C-4:Si-4:	C(NSiC)(CH3)2(H)	H(CCCN)	N(CTiCN)(CCCH)(SiC3)	C(NSiC)(CH3)2(H)	H(CCCN)	N(CTiCN)(CCCH)(SiC3)	107.0030	0.000	1	107.0030	0.000	1	107.0030	0.000	1	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[3]-4:C-4:C-4:	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]2C)(CCCH)2	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]2C)(CCCH)2	105.9140	0.011	2	105.9140	0.000	2	105.9140	0.000	2	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[4]-4:C-4:C-4:	C(NC[4]C)(CH3)2(H)	H(CCCN)	N(C[4]C[4]2H)(CCCH)2	C(NC[4]C)(CH3)2(H)	H(CCCN)	N(C[4]C[4]2H)(CCCH)2	107.1505	0.255	2	107.1505	0.065	2	107.1505	0.065	2	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]B[5]N[5]H)(CCCH)2	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]B[5]N[5]H)(CCCH)2	106.2235	0.090	2	106.2235	0.008	2	106.1014	0.819	5	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	106.5430	0.000	1	106.5430	0.000	1	106.1014	0.819	5	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]O[5]C)(CCCH)2	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]O[5]C)(CCCH)2	105.7585	1.675	2	105.7585	2.806	2	106.1014	0.819	5	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	Ge-4:C-4:C-4:	C(NGeC)(CH3)2(H)	H(CCCN)	N(GeC[6a]FN)(CCCH)2	C(NGeC)(CH3)2(H)	H(CCCN)	N(GeC[6a]FN)(CCCH)2	106.7677	0.641	3	106.7677	0.410	3	106.7677	0.410	3	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[3]-4:C-4:C-4:	C(NP[3]C)(CH3)2(H)	H(CCCN)	N(P[3]C[3]2Fe)(CCCH)2	C(NP[3]C)(CH3)2(H)	H(CCCN)	N(P[3]C[3]2Fe)(CCCH)2	104.4470	0.000	1	104.4470	0.000	1	104.4470	0.000	1	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[4]-4:C-4:C-4:	C(NP[4]C)(CH3)2(H)	H(CCCN)	N(P[4]C[4,6a]2O)(CCCH)2	C(NP[4]C)(CH3)2(H)	H(CCCN)	N(P[4]C[4,6a]2O)(CCCH)2	105.4740	0.000	1	105.4740	0.000	1	105.4740	0.000	1	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]C[5,6a]S[5]O)(CCCH)2	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]C[5,6a]S[5]O)(CCCH)2	104.9350	0.310	2	104.9350	0.096	2	105.9295	1.385	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]C[5]2N)(CCCH)2	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]C[5]2N)(CCCH)2	106.9240	0.320	2	106.9240	0.102	2	105.9295	1.385	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	Si[5]-4:C-4:C-4:	C(NSi[5]C)(CH3)2(H)	H(CCCN)	N(Si[5]N[5]2Li)(CCCH)2	C(NSi[5]C)(CH3)2(H)	H(CCCN)	N(Si[5]N[5]2Li)(CCCH)2	98.6910	9.244	4	98.6910	85.456	4	98.6910	85.456	4	105.4842	13.588	37	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	5:3:4:	N-3:C-4:C-4:H-1:	C-4:	Si[4,5]-5:C-3:C-4:	C(NSi[4,5]C)(CH3)2(H)	H(CCCN)	N(Si[4,5]C[5]2N[4]2)(CC[6a]N)(CCCH)	C(NSi[4,5]C)(CH3)2(H)	H(CCCN)	N(Si[4,5]C[5]2N[4]2)(CC[6a]N)(CCCH)	106.0740	0.000	1	106.0740	0.000	1	106.0740	0.000	1	106.0740	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	3:4:4:1:	4:	7:4:4:	N-3:C-4:C-4:H-1:	C-4:	Nb[3,3]-7:P-4:C-4:	C(NNb[3,3]P)(CH3)2(H)	H(CCCN)	N(Nb[3,3]N[3]2P[3]2FeN)(PC[6a]2Fe)(CCCH)	C(NNb[3,3]P)(CH3)2(H)	H(CCCN)	N(Nb[3,3]N[3]2P[3]2FeN)(PC[6a]2Fe)(CCCH)	107.4360	0.000	1	107.4360	0.000	1	107.4360	0.000	1	107.4360	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	2:4:1:	P-4:N-3:H-1:H-1:	C-4:	N-2:C-4:H-1:	C(PC[6a]2O)(NHN)(H)2	H(CHNP)	N(NC[5])(CHHP)(H)	C(PC[6a]2O)(NHN)(H)2	H(CHNP)	N(NC[5])(CHHP)(H)	109.1407	0.169	3	109.1407	0.029	3	109.1407	0.029	3	109.1407	0.029	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	2:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-2:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4a])(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4a])(CCHH)2	108.9128	0.103	4	108.9128	0.011	4	108.9128	0.011	4	108.9128	0.011	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	B[5]-3:B[5]-3:C-4:	C(CC[6a]HH)(NB[5]2)(H)2	H(CCHN)	N(B[5]O[5]2)2(CCHH)	C(CC[6a]HH)(NB[5]2)(H)2	H(CCHN)	N(B[5]O[5]2)2(CCHH)	109.3700	0.020	2	109.3700	0.000	2	109.3700	0.000	2	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)2(CCHH)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)2(CCHH)	108.5700	0.021	2	108.5700	0.000	2	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)2(CCHH)	109.0989	0.299	16	109.0989	0.089	16	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]O)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]O)2(CCHH)	108.6290	0.752	2	108.6290	0.566	2	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CC[6a]O)(CCHH)	109.3555	0.021	2	109.3555	0.000	2	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)2(CCHH)	108.9870	0.028	2	108.9870	0.001	2	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CC[5a]C[6a]C)(NCC)(H)2	H(CCHN)	N(CC[6a]O)2(CCHH)	C(CC[5a]C[6a]C)(NCC)(H)2	H(CCHN)	N(CC[6a]O)2(CCHH)	108.6760	0.010	2	108.6760	0.000	2	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-3:C-4:	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[3x4,3x6]O)2(CCHH)	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[3x4,3x6]O)2(CCHH)	108.8395	0.016	2	108.8395	0.000	2	108.9892	0.119	28	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[5a]C[6a]H)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[5a]C[6a]H)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	109.2960	0.006	2	109.2960	0.000	2	109.2802	0.016	6	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[5a]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(CC[5a]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	109.4080	0.055	2	109.4080	0.003	2	109.2802	0.016	6	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(CN[6]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	C(CN[6]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CC[6a]O)(CCHH)	109.1365	0.057	2	109.1365	0.003	2	109.2802	0.016	6	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]CH)(NC[6a]2)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(CC[6a]CH)(NC[6a]2)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	105.8962	0.604	4	105.8962	0.365	4	106.9263	2.766	6	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(CC[6a]HN)(NC[6a]2)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(CC[6a]HN)(NC[6a]2)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	108.9865	0.016	2	108.9865	0.000	2	106.9263	2.766	6	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:P-3:C-4:	C(CH3)(NPP)(H)2	H(CCHN)	N(PC[6a]2)2(CCHH)	C(CH3)(NPP)(H)2	H(CCHN)	N(PC[6a]2)2(CCHH)	109.0050	0.011	2	109.0050	0.000	2	108.9023	0.014	4	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:P-3:C-4:	C(CHHN)(NPP)(H)2	H(CCHN)	N(PC[6a]2)2(CCHH)	C(CHHN)(NPP)(H)2	H(CCHN)	N(PC[6a]2)2(CCHH)	108.7995	0.030	2	108.7995	0.001	2	108.9023	0.014	4	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[5,6]C[6]H)(NC[6a]2)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)2(CC[6]HH)	C(C[6]C[5,6]C[6]H)(NC[6a]2)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)2(CC[6]HH)	108.6985	0.016	2	108.6985	0.000	2	108.6985	0.000	2	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2Co)(NC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	C(PC[6a]2Co)(NC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	107.2122	0.899	4	107.2122	0.809	4	107.2122	0.809	4	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:3:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:P-3:C-4:	C(PC[6a]2N)(NC[6a]P)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(PC[6a]2)(CHHP)	C(PC[6a]2N)(NC[6a]P)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(PC[6a]2)(CHHP)	108.7135	0.032	2	108.7135	0.001	2	108.7135	0.001	2	108.6474	0.993	54	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CBrCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CBrCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.2080	0.045	2	109.2080	0.002	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	108.8426	0.326	5	108.8426	0.106	5	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[3]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[3]O)(CCHH)(H)	108.8700	0.033	2	108.8700	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	108.0451	1.099	8	108.0451	1.208	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	108.9566	0.124	8	108.9566	0.015	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.2900	0.008	2	108.2900	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[4]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[4]O)(CCHH)(H)	108.9100	0.000	1	108.9100	0.000	1	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]C)(CCHH)(H)	109.3285	0.019	2	109.3285	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]H)(CCHH)(H)	109.2760	0.519	6	109.2760	0.269	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	108.8784	1.819	14	108.8784	3.310	14	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]Rh)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]Rh)(CCHH)(H)	109.0650	0.043	4	109.0650	0.002	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	109.3980	0.000	1	109.3980	0.000	1	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]C[6])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]C[6])(CCHH)(H)	109.0430	0.157	4	109.0430	0.025	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]H)(CCHH)(H)	108.9657	0.424	6	108.9657	0.180	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	109.0146	0.851	69	109.0146	0.724	69	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5x3,5x5,20x6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5x3,5x5,20x6]O)(CCHH)(H)	109.0410	0.065	2	109.0410	0.004	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	109.9130	0.000	1	109.9130	0.000	1	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	109.1171	0.500	25	109.1171	0.250	25	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	108.9655	0.726	37	108.9655	0.527	37	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6]S)(CCHH)(H)	109.0965	0.233	4	109.0965	0.054	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	109.5913	0.249	6	109.5913	0.062	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(H)	108.8473	1.533	19	108.8473	2.350	19	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	109.1488	0.440	6	109.1488	0.194	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0468	1.057	210	109.0468	1.116	210	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]S)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]S)(CCHH)(H)	108.7808	0.220	5	108.7808	0.048	5	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CFeSi)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CFeSi)(CCHH)(H)	109.1780	0.024	2	109.1780	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CN[5]Se)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CN[5]Se)(CCHH)(H)	108.7875	0.037	2	108.7875	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CN[6a]N)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CN[6a]N)(CCHH)(H)	109.1508	0.039	4	109.1508	0.002	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	109.0880	0.034	2	109.0880	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CC[6a]2)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CC[6a]2)(CCHH)(H)	109.1955	0.145	6	109.1955	0.021	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.9573	0.097	4	108.9573	0.009	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	108.7335	0.013	2	108.7335	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	108.7323	1.335	6	108.7323	1.783	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0756	0.472	9	109.0756	0.223	9	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	108.8750	0.024	2	108.8750	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	109.3890	0.025	2	109.3890	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	107.9745	2.061	2	107.9745	4.249	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]C[6a]C)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[5a]C[6a]C)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.9357	0.238	3	108.9357	0.057	3	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	108.9080	1.570	2	108.9080	2.464	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	109.3271	0.146	8	109.3271	0.021	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	109.3620	0.048	4	109.3620	0.002	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	109.4945	0.009	2	109.4945	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.5725	0.098	2	109.5725	0.010	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[3]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[3]O)(CCHH)(H)	108.5880	0.044	2	108.5880	0.002	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.5665	0.015	2	109.5665	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	108.8930	0.021	2	108.8930	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0563	0.253	16	109.0563	0.064	16	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0180	0.008	2	109.0180	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[4]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[4]O)(CCHH)(H)	108.1065	0.651	4	108.1065	0.424	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.2875	0.099	4	109.2875	0.010	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[5]S)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[5]S)(CCHH)(H)	109.1672	0.189	6	109.1672	0.036	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[5a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[5a]H)(CCHH)(H)	109.8175	0.023	2	109.8175	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	109.4142	0.071	5	109.4142	0.005	5	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	109.0330	0.004	2	109.0330	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	109.6230	0.166	4	109.6230	0.027	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(H)	106.9440	0.539	2	106.9440	0.290	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	109.4390	0.000	1	109.4390	0.000	1	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1193	0.264	28	109.1193	0.070	28	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	108.7485	0.022	2	108.7485	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1110	0.000	1	109.1110	0.000	1	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCdOO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CCdOO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.8905	0.016	2	108.8905	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CClCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CClCH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0964	0.311	8	109.0964	0.097	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CClHH)(NCH)(H)2	H(CCHN)	N(CC[3x4,3x6]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(CCHN)	N(CC[3x4,3x6]O)(CCHH)(H)	108.9015	0.012	2	108.9015	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CClHH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.8985	0.025	2	108.8985	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CClHH)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	C(CClHH)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	109.6510	0.038	2	109.6510	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CFHH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CFHH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.2645	1.042	2	109.2645	1.085	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[4,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[4,5,6]O)(CCHH)(H)	109.4885	0.032	2	109.4885	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5,5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5,5,6]O)(CCHH)(H)	109.2610	0.204	12	109.2610	0.042	12	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5,6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5,6]O)(CCHH)(H)	108.7784	0.457	10	108.7784	0.209	10	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.0770	0.049	2	109.0770	0.002	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	109.5365	0.046	2	109.5365	0.002	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5a]H)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5a]H)(CCHH)(H)	109.0575	0.005	2	109.0575	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	109.0915	0.008	2	109.0915	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1026	0.201	13	109.1026	0.040	13	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[6a]S)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CC[6a]S)(CCHH)(H)	107.3125	1.563	2	107.3125	2.444	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	108.0225	0.900	2	108.0225	0.810	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CN[5]S)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CN[5]S)(CCHH)(H)	108.3510	1.124	6	108.3510	1.264	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CN[6]O)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CN[6]O)(CCHH)(H)	109.0685	0.184	4	109.0685	0.034	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[4]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[4]O)(CCHH)(H)	109.5315	0.026	2	109.5315	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]C)(CCHH)(H)	109.3995	4.341	2	109.3995	18.844	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]H)(CCHH)(H)	109.4581	0.192	9	109.4581	0.037	9	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	108.9503	0.379	27	108.9503	0.144	27	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	109.9485	0.019	2	109.9485	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	109.0479	0.836	22	109.0479	0.700	22	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]W)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]W)(CCHH)(H)	109.3175	0.053	2	109.3175	0.003	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	109.3013	0.482	10	109.3013	0.232	10	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	109.3254	0.209	17	109.3254	0.044	17	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	109.3133	0.893	40	109.3133	0.798	40	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	108.9340	0.044	2	108.9340	0.002	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]C[5])(CCHH)(H)	109.3040	0.006	2	109.3040	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]H)(CCHH)(H)	109.6106	0.450	8	109.6106	0.202	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.9475	1.023	301	108.9475	1.046	301	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]S)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]S)(CCHH)(H)	109.5388	0.506	28	109.5388	0.256	28	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.2300	0.197	3	109.2300	0.039	3	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5a]C[5])(CCHH)(H)	109.7430	0.000	1	109.7430	0.000	1	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	108.4855	0.011	2	108.4855	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	109.5709	5.617	6	109.5709	31.546	6	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	109.3646	0.104	7	109.3646	0.011	7	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	108.9618	0.671	32	108.9618	0.450	32	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]C[6])(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]C[6])(CCHH)(H)	109.6830	0.024	2	109.6830	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0902	0.869	114	109.0902	0.755	114	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]Se)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]Se)(CCHH)(H)	109.7525	0.009	2	109.7525	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHP)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.1464	0.394	16	109.1464	0.155	16	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHP)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CHHP)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.1702	0.526	35	109.1702	0.276	35	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	109.0950	0.866	8	109.0950	0.750	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.0883	0.202	4	109.0883	0.041	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHOO)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	C(CHOO)(NCH)(H)2	H(CCHN)	N(CC[6]C)(CCHH)(H)	109.5620	0.010	2	109.5620	0.000	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHOO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CHOO)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.2020	0.040	2	109.2020	0.002	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	109.0730	0.314	4	109.0730	0.098	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	108.9340	0.315	9	108.9340	0.099	9	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(H)	109.2005	0.036	2	109.2005	0.001	2	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6]H)(CCHH)(H)	109.4844	0.190	8	109.4844	0.036	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(H)	109.0567	0.633	4	109.0567	0.400	4	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.3921	0.210	8	109.3921	0.044	8	109.0588	0.843	1420	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[4]-3:C-4:H-1:	C(CC[6]HH)(NC[4]H)(H)2	H(CCHN)	N(C[4]C[4]2)(CCHH)(H)	C(CC[6]HH)(NC[4]H)(H)2	H(CCHN)	N(C[4]C[4]2)(CCHH)(H)	109.5340	0.057	2	109.5340	0.003	2	109.5340	0.003	2	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(CC[6a]HH)(NC[4a]H)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(H)	C(CC[6a]HH)(NC[4a]H)(H)2	H(CCHN)	N(C[4a]C[4a]2)(CCHH)(H)	109.3335	0.011	2	109.3335	0.000	2	109.3335	0.000	2	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(CN[5]HH)(NC[5]H)(H)2	H(CCHN)	N(C[5]C[5,6a]C[5])(CCHH)(H)	C(CN[5]HH)(NC[5]H)(H)2	H(CCHN)	N(C[5]C[5,6a]C[5])(CCHH)(H)	108.8500	0.025	2	108.8500	0.001	2	109.6287	0.809	4	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(CN[6]HH)(NC[5]H)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)(H)	C(CN[6]HH)(NC[5]H)(H)2	H(CCHN)	N(C[5]N[5]2)(CCHH)(H)	110.4075	0.030	2	110.4075	0.001	2	109.6287	0.809	4	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(CC[5a]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(CC[5a]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.5318	0.134	6	109.5318	0.018	6	109.3920	0.179	23	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(CC[6]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	108.6488	0.232	4	108.6488	0.054	4	109.3920	0.179	23	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(CC[6a]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(CC[6a]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.4803	0.245	11	109.4803	0.060	11	109.3920	0.179	23	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(CN[6]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	C(CN[6]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2)(CCHH)(H)	109.9740	0.021	2	109.9740	0.000	2	109.3920	0.179	23	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]CO)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]CO)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.5105	0.022	2	109.5105	0.000	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	108.7265	0.022	2	108.7265	0.000	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6,6a]C[6a])(CCHH)(H)	108.6835	0.008	2	108.6835	0.000	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.4600	0.000	1	109.4600	0.000	1	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	108.9885	1.341	17	108.9885	1.797	17	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.0099	0.340	8	109.0099	0.115	8	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(CC[6a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	108.7840	0.028	2	108.7840	0.001	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HO)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	107.8595	1.825	2	107.8595	3.331	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HO)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CC[6a]HO)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	108.5115	0.023	2	108.5115	0.001	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CN[5]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.7683	0.647	3	109.7683	0.418	3	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CN[5a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5a]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.8090	0.028	2	109.8090	0.001	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CN[6]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	110.1640	0.000	1	110.1640	0.000	1	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CN[6]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.9135	0.013	2	109.9135	0.000	2	109.0741	0.974	46	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[3]C[3]2H)(NC[6a]H)(H)2	H(CC[3]HN)	N(C[6a]N[6a]2)(CC[3]HH)(H)	C(C[3]C[3]2H)(NC[6a]H)(H)2	H(CC[3]HN)	N(C[6a]N[6a]2)(CC[3]HH)(H)	109.7095	0.118	4	109.7095	0.014	4	109.5402	0.154	5	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[3]C[3]N[3]H)(NC[6a]H)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NC[6a]H)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(CC[3]HH)(H)	108.8630	0.000	1	108.8630	0.000	1	109.5402	0.154	5	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]2)(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]2)(CC[5]HH)(H)	109.2555	0.011	2	109.2555	0.000	2	108.1433	6.180	4	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]2)(CC[5]HH)(H)	C(C[5]C[5]N[5]C)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]2)(CC[5]HH)(H)	107.0310	3.687	2	107.0310	13.593	2	108.1433	6.180	4	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5,6a]C[6a]C[5])(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]C[5])(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	108.4390	0.049	2	108.4390	0.002	2	108.9442	0.058	16	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	108.9945	0.006	2	108.9945	0.000	2	108.9442	0.058	16	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	108.8900	0.028	2	108.8900	0.001	2	108.9442	0.058	16	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2H)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]2H)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	109.1637	0.051	4	109.1637	0.003	4	108.9442	0.058	16	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	109.1785	0.049	2	109.1785	0.002	2	108.9442	0.058	16	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]O[5]C)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	C(C[5]C[5]O[5]C)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(H)	108.8620	0.042	4	108.8620	0.002	4	108.9442	0.058	16	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(C[5]C[5]2Fe)(NN[5a]H)(H)2	H(CC[5]HN)	N(N[5a]C[5a]2)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NN[5a]H)(H)2	H(CC[5]HN)	N(N[5a]C[5a]2)(CC[5]HH)(H)	109.5130	0.027	2	109.5130	0.001	2	109.5130	0.001	2	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6,6]C[6]C)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	109.3620	0.211	4	109.3620	0.045	4	109.0248	0.130	10	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	108.8980	0.000	1	108.8980	0.000	1	109.0248	0.130	10	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)(H)	108.7804	0.258	5	108.7804	0.067	5	109.0248	0.130	10	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(PCCO)(NCH)(H)2	H(CHNP)	N(CC[6a]O)(CHHP)(H)	C(PCCO)(NCH)(H)2	H(CHNP)	N(CC[6a]O)(CHHP)(H)	108.9455	0.087	2	108.9455	0.008	2	108.9455	0.008	2	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(PC[6a]2Ag)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]2)(CHHP)(H)	C(PC[6a]2Ag)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]2)(CHHP)(H)	108.7385	0.037	2	108.7385	0.001	2	109.1929	0.178	14	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(PC[6a]2Cu)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Cu)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(H)	108.8095	0.035	4	108.8095	0.001	4	109.1929	0.178	14	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(PC[6a]2Cu)(NC[6]H)(H)2	H(CHNP)	N(C[6]N[6]2)(CHHP)(H)	C(PC[6a]2Cu)(NC[6]H)(H)2	H(CHNP)	N(C[6]N[6]2)(CHHP)(H)	109.7905	0.008	2	109.7905	0.000	2	109.1929	0.178	14	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(PC[6a]2Pd)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Pd)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(H)	109.4008	0.261	6	109.4008	0.068	6	109.1929	0.178	14	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Au)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(PC[6a]2Au)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	109.0965	0.030	2	109.0965	0.001	2	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	108.9170	0.118	4	108.9170	0.014	4	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(PC[6a]2Cu)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	108.5095	0.036	2	108.5095	0.001	2	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Fe)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Fe)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	109.2215	0.011	2	109.2215	0.000	2	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2O)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(PC[6a]2O)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	108.5375	0.035	2	108.5375	0.001	2	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2O)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2O)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	109.2907	1.529	6	109.2907	2.339	6	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Pd)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Pd)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	108.2950	0.030	2	108.2950	0.001	2	108.9366	0.748	20	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:1:	S-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(SO3)(NCH)(H)2	H(CHNS)	N(CC[5]O)(CHHS)(H)	C(SO3)(NCH)(H)2	H(CHNS)	N(CC[5]O)(CHHS)(H)	108.5907	1.838	6	108.5907	3.379	6	108.5907	3.379	6	109.0626	0.834	1576	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:2:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-2:	C(CC[6a]2H)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CN)	C(CC[6a]2H)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CN)	109.2670	0.030	2	109.2670	0.001	2	109.2670	0.001	2	109.2995	0.032	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:2:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(CN[6]HH)(NC[6a]N)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	C(CN[6]HH)(NC[6a]N)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(NO)	109.3158	0.226	4	109.3158	0.051	4	109.3158	0.051	4	109.2995	0.032	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(CCH)	109.5410	0.014	2	109.5410	0.000	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CCH)	111.6265	0.302	2	111.6265	0.091	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CCO)	108.9380	0.016	4	108.9380	0.000	4	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CNO)	108.7295	0.554	2	108.7295	0.307	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(CCO)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(CCO)	109.2460	0.007	2	109.2460	0.000	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CC[6a]HN)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CCO)	C(CC[6a]HN)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CCO)	108.3505	0.021	2	108.3505	0.000	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CF3)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CCO)	C(CF3)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CCO)	109.4480	0.039	4	109.4480	0.002	4	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(CCH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(CCH)	109.2065	0.078	2	109.2065	0.006	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CNN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CNN)	109.1680	0.045	2	109.1680	0.002	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(CCO)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(CCO)	109.2155	0.012	2	109.2155	0.000	2	109.3213	0.630	24	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-3:	C(CC[6a]HH)(NC[5]C)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(COO)	C(CC[6a]HH)(NC[5]C)(H)2	H(CCHN)	N(C[5]C[5]2)(CCHH)(COO)	107.9940	0.018	2	107.9940	0.000	2	107.9940	0.000	2	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[5]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(CC[5]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNO)	109.0215	0.069	2	109.0215	0.005	2	108.7613	0.220	8	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(CC[5]HI)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(COO)	C(CC[5]HI)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(COO)	108.4410	0.483	4	108.4410	0.233	4	108.7613	0.220	8	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(CN[5]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	C(CN[5]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CCO)	109.1415	0.026	2	109.1415	0.001	2	108.7613	0.220	8	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[3]C[3]2H)(NC[6a]C)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	C(C[3]C[3]2H)(NC[6a]C)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(CC[3]HH)(CC[6a]O)	109.1900	0.008	2	109.1900	0.000	2	109.1900	0.000	2	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C[5,6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	H(CC[5,6]HN)	N(C[6a]C[6a]2)(CC[5,6]HH)(CC[6a]O)	C(C[5,6]C[5,5,6]C[5,6]H)(NC[6a]C)(H)2	H(CC[5,6]HN)	N(C[6a]C[6a]2)(CC[5,6]HH)(CC[6a]O)	108.7917	0.284	6	108.7917	0.080	6	108.7917	0.080	6	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	H(CC[5]HN)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	H(CC[5]HN)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	109.4470	0.006	2	109.4470	0.000	2	109.1667	0.105	4	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-3:	C(C[5]C[5]2Ru)(NC[5a]C)(H)2	H(CC[5]HN)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	C(C[5]C[5]2Ru)(NC[5a]C)(H)2	H(CC[5]HN)	N(C[5a]N[5a]2)(CC[5]HH)(COO)	108.8865	0.025	2	108.8865	0.001	2	109.1667	0.105	4	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CCO)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CCO)	104.8575	0.832	2	104.8575	0.693	2	106.3700	3.281	4	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]C)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CC[6a]O)	107.8825	0.009	2	107.8825	0.000	2	106.3700	3.281	4	108.8613	1.198	50	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Br)(CCHH)2	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Br)(CCHH)2	108.9910	0.106	3	108.9910	0.011	3	109.0184	0.045	23	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Cr)(CCHH)2	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Cr)(CCHH)2	108.9200	0.310	4	108.9200	0.096	4	109.0184	0.045	23	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Fe)(CCHH)2	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Fe)(CCHH)2	109.1137	0.196	8	109.1137	0.038	8	109.0184	0.045	23	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Ru)(CCHH)2	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]Ru)(CCHH)2	109.0035	0.157	4	109.0035	0.025	4	109.0184	0.045	23	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]W)(CCHH)2	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[5]W)(CCHH)2	108.9617	0.263	4	108.9617	0.069	4	109.0184	0.045	23	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	108.8713	0.226	8	108.8713	0.051	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCCH)(CCHH)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCCH)(CCHH)	108.0340	0.006	2	108.0340	0.000	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	108.8626	0.079	7	108.8626	0.006	7	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[4,6]O)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[4,6]O)(CCHH)2	108.6424	0.322	7	108.6424	0.104	7	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)(CH3)	108.8670	0.068	2	108.8670	0.005	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	109.2373	0.505	12	109.2373	0.255	12	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCCH)(CCHH)	108.7360	0.004	2	108.7360	0.000	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	109.2557	0.084	3	109.2557	0.007	3	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	108.8065	0.198	17	108.8065	0.039	17	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	108.8763	0.099	3	108.8763	0.010	3	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CC[6a]2C)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]2C)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	109.2535	0.029	2	109.2535	0.001	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	109.0835	0.023	2	109.0835	0.001	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)2	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)2	109.0635	0.354	8	109.0635	0.126	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[3,5]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[3,5]O)(CCHH)2	108.4637	0.184	3	108.4637	0.034	3	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[3]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[3]O)(CCHH)2	108.9303	0.618	38	108.9303	0.382	38	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4,6]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4,6]O)(CCHH)2	108.8473	0.105	8	108.8473	0.011	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4]O)(CCHH)2	108.0719	1.111	8	108.0719	1.234	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5,6]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5,6]O)(CCHH)2	109.0587	0.195	15	109.0587	0.038	15	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5]C)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5]C)(CCHH)2	108.9030	0.281	4	108.9030	0.079	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5]S)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5]S)(CCHH)2	108.7735	0.138	4	108.7735	0.019	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5a]O)(CCHH)2	109.0003	0.123	6	109.0003	0.015	6	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	109.0403	0.347	104	109.0403	0.121	104	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)2	108.3541	1.427	8	108.3541	2.036	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)2	108.2261	1.594	8	108.2261	2.540	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	108.8652	0.613	100	108.8652	0.376	100	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5]N)(CCHH)2	108.9865	0.285	4	108.9865	0.081	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5]O)(CCHH)2	109.2285	0.027	4	109.2285	0.001	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5a]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5a]O)(CCHH)2	109.1155	0.116	4	109.1155	0.013	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[6]O)(CCHH)2	108.7703	0.204	8	108.7703	0.041	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(CH3)	108.5984	0.660	5	108.5984	0.436	5	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(CH3)	109.2575	0.060	4	109.2575	0.004	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[5]O)(CCHH)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[5]O)(CCHH)2	108.9543	0.268	3	108.9543	0.072	3	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	110.4380	3.610	2	110.4380	13.036	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(CH3)	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(CH3)	107.6102	2.284	4	107.6102	5.217	4	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[6]O)(CCHH)2	108.5289	0.436	8	108.5289	0.190	8	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)2	108.8680	0.007	2	108.8680	0.000	2	108.8872	0.413	429	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(CC[6a]HH)(NC[5]C)(H)2	H(CCHN)	N(C[5]N[5]P[5])(CCHH)(CH3)	C(CC[6a]HH)(NC[5]C)(H)2	H(CCHN)	N(C[5]N[5]P[5])(CCHH)(CH3)	108.8340	0.066	2	108.8340	0.004	2	108.8340	0.004	2	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(CC[6a]HH)(NC[5a]C)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	C(CC[6a]HH)(NC[5a]C)(H)2	H(CCHN)	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	107.2022	2.892	4	107.2022	8.365	4	107.2022	8.365	4	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[5a]CO)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[5a]CO)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.2940	0.011	2	108.2940	0.000	2	108.6924	0.118	9	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[5a]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3)	C(CC[5a]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[5a,6a]N[6a])(CCHH)(CH3)	109.1020	0.014	2	109.1020	0.000	2	108.6924	0.118	9	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]CH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]CH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.7210	0.028	2	108.7210	0.001	2	108.6924	0.118	9	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(CC[6a]HH)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	108.4480	0.014	2	108.4480	0.000	2	108.6924	0.118	9	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]HN)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(CC[6a]HN)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	109.1020	0.000	1	109.1020	0.000	1	108.6924	0.118	9	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(CC[6a]HO)(NC[6a]S)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(CC[6a]HO)(NC[6a]S)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.0850	0.418	4	109.0850	0.174	4	109.0850	0.174	4	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]2)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]2)(CCHH)2	108.9799	3.008	7	108.9799	9.048	7	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]O)(CCHH)2	107.8127	0.919	8	107.8127	0.844	8	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]P)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]P)(CCHH)2	108.6977	0.120	4	108.6977	0.014	4	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5a]N)(CCHH)2	108.0318	2.778	28	108.0318	7.718	28	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)(CH3)	109.0290	0.037	2	109.0290	0.001	2	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)2	108.6199	0.220	10	108.6199	0.048	10	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PN[6]P)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PN[6]P)(CCHH)2	108.7570	0.188	3	108.7570	0.035	3	108.3157	4.584	62	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(C[3]C[3]O[3]H)(NC[5a]S)(H)2	H(CC[3]HN)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[5a]S)(H)2	H(CC[3]HN)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(CC[3]HH)	109.3785	0.032	2	109.3785	0.001	2	109.3785	0.001	2	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[3]C[3]O[3]C)(NC[6a]C)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]HH)	C(C[3]C[3]O[3]C)(NC[6a]C)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC[3]HH)	108.5750	0.035	2	108.5750	0.001	2	108.5750	0.001	2	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	108.9440	0.060	6	108.9440	0.004	6	108.9440	0.004	6	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	H(CC[5]HN)	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	C(C[5]C[5]2Fe)(NC[5a]C)(H)2	H(CC[5]HN)	N(C[5a]N[5a]S[5a])(CC[5]HH)(CCHH)	105.3790	3.373	4	105.3790	11.379	4	105.3790	11.379	4	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	109.1245	0.069	2	109.1245	0.005	2	108.9933	0.021	8	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	108.9495	0.140	6	108.9495	0.020	6	108.9933	0.021	8	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[5,6]O[6]H)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	C(C[6]C[5,6]O[6]H)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	107.1743	2.072	6	107.1743	4.293	6	107.1743	4.293	6	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(C[6]C[6a]C[6]2)(NC[6a]S)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6a]C[6]2)(NC[6a]S)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	108.5100	0.036	4	108.5100	0.001	4	108.5100	0.001	4	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C[6]-4:C-4:	C(PC[6a]2Cu)(NC[6]2)(H)2	H(CHNP)	N(C[6]C[6]N[6])(C[6]C[6]2H)(CHHP)	C(PC[6a]2Cu)(NC[6]2)(H)2	H(CHNP)	N(C[6]C[6]N[6])(C[6]C[6]2H)(CHHP)	109.2405	0.011	2	109.2405	0.000	2	109.2405	0.000	2	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:P-4:C-4:	C(PC[6a]2O)(NC[6]P)(H)2	H(CHNP)	N(C[6]C[6]N[6])(PC[6a]2Pt)(CHHP)	C(PC[6a]2O)(NC[6]P)(H)2	H(CHNP)	N(C[6]C[6]N[6])(PC[6a]2Pt)(CHHP)	109.2345	0.047	2	109.2345	0.002	2	109.2345	0.002	2	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]2B)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6]2B)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	108.7365	0.023	2	108.7365	0.001	2	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	108.3885	0.012	2	108.3885	0.000	2	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]FeC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]FeC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.8775	0.461	8	108.8775	0.212	8	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.7560	0.363	4	108.7560	0.132	4	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]PdC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PdC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.7625	0.197	8	108.7625	0.039	8	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]PtC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PtC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.2467	0.061	3	109.2467	0.004	3	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.1706	0.224	10	108.1706	0.050	10	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Cu)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.1045	0.332	12	109.1045	0.110	12	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Mo)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Mo)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.0835	0.144	4	109.0835	0.021	4	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2O)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(PC[6a]2O)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	108.8315	0.046	2	108.8315	0.002	2	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.0702	0.248	11	109.0702	0.061	11	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)2	109.1703	0.084	3	109.1703	0.007	3	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Pt)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	C(PC[6a]2Pt)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(CHHP)	108.5527	0.692	7	108.5527	0.479	7	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Ru)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Ru)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.1065	0.166	4	108.1065	0.028	4	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]FeC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]FeC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.1284	0.291	7	109.1284	0.085	7	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.9416	0.490	16	108.9416	0.240	16	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]PtC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	C(PC[6a]PtC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(CH3)	108.3900	0.362	7	108.3900	0.131	7	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.5923	0.401	4	108.5923	0.161	4	108.7959	0.223	114	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(PC[6a]2Cr)(NC[6a]P)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(PC[6a]2Cr)(CHHP)	C(PC[6a]2Cr)(NC[6a]P)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(PC[6a]2Cr)(CHHP)	109.7857	0.079	3	109.7857	0.006	3	109.7857	0.006	3	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	S-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(SO3)(NCC)(H)2	H(CHNS)	N(CC[5]O)(CHHS)(CH3)	C(SO3)(NCC)(H)2	H(CHNS)	N(CC[5]O)(CHHS)(CH3)	109.0795	0.093	4	109.0795	0.009	4	109.0795	0.009	4	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	Si-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(SiCCF)(NCC)(H)2	H(CSiHN)	N(CC[5]O)(CSiHH)(CH3)	C(SiCCF)(NCC)(H)2	H(CSiHN)	N(CC[5]O)(CSiHH)(CH3)	108.8096	0.103	8	108.8096	0.011	8	108.8661	0.033	12	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	3:4:4:	Si-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(SiCCF)(NCC)(H)2	H(CSiHN)	N(CC[5]O)(CSiHH)2	C(SiCCF)(NCC)(H)2	H(CSiHN)	N(CC[5]O)(CSiHH)2	108.9790	0.264	4	108.9790	0.070	4	108.8661	0.033	12	108.7871	0.946	702	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CCHH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CCHH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	108.4250	1.423	2	108.4250	2.024	2	109.0346	3.400	72	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CHHN)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CHHN)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.0155	1.940	64	109.0155	3.763	64	109.0346	3.400	72	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CHHO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CHHO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.8120	0.214	2	109.8120	0.046	2	109.0346	3.400	72	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CHHS)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CHHS)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.0965	0.013	2	109.0965	0.000	2	109.0346	3.400	72	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CN[6]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CN[6]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.4135	0.005	2	109.4135	0.000	2	109.0346	3.400	72	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CCCH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CCCH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.9986	1.360	52	108.9986	1.849	52	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CCCN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CCCN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.7585	0.048	4	108.7585	0.002	4	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CCHN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CCHN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.9110	0.025	2	109.9110	0.001	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CCHS)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CCHS)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.0250	0.028	2	109.0250	0.001	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]2H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5]2H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.7368	0.933	10	108.7368	0.870	10	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.8476	1.191	14	108.8476	1.418	14	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]CO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5]CO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.6925	0.022	2	109.6925	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]HN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5]HN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.7925	0.029	2	109.7925	0.001	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]N[5]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5]N[5]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	110.2685	0.008	2	110.2685	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]2C)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]2C)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.8500	0.271	6	108.8500	0.073	6	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]CC)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]CC)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.6695	0.011	2	108.6695	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	107.2024	2.229	7	107.2024	4.969	7	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]C[5]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]C[5]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.0383	1.207	7	108.0383	1.457	7	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]C[6]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]C[6]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.5000	0.025	2	109.5000	0.001	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]C[6a]C)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]C[6a]C)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.9168	0.468	16	108.9168	0.219	16	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]C[6a]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]C[6a]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.4404	0.364	34	109.4404	0.132	34	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]HH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]HH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.1090	0.046	4	109.1090	0.002	4	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]HO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[5a]HO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.5923	0.434	4	109.5923	0.188	4	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.4384	0.309	17	109.4384	0.095	17	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6]HO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6]HO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.6405	0.039	2	109.6405	0.002	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]2H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]2H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	107.3380	3.308	6	107.3380	10.941	6	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CC)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]CC)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.9974	0.323	13	108.9974	0.104	13	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]CH)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.9701	1.547	92	108.9701	2.393	92	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]CN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.1495	0.018	2	109.1495	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]CO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.3380	0.025	2	109.3380	0.001	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CS)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]CS)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.3120	0.016	2	109.3120	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[4]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]C[4]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.6740	0.013	2	109.6740	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[5]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]C[5]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.4204	0.897	101	109.4204	0.805	101	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[6]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]C[6]H)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.1287	1.374	55	109.1287	1.887	55	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]HN)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	106.8277	2.439	4	106.8277	5.947	4	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]HO)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.3665	0.852	4	109.3665	0.725	4	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HP)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]HP)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.5980	0.340	4	109.5980	0.115	4	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HS)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]HS)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.6617	0.143	8	109.6617	0.020	8	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]NP)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CC[6a]NP)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	108.6075	0.009	2	108.6075	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(CH3)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	C(CH3)(NOO)(H)2	H(CCHN)	N(CCHH)(O)2	109.8360	0.021	2	109.8360	0.000	2	109.0979	1.543	490	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[3x5,6]S[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	104.5990	0.308	2	104.5990	0.095	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,5,6]C[5]C)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	109.1020	0.000	1	109.1020	0.000	1	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,5]C[5]C)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]C)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.5925	0.047	2	108.5925	0.002	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,5]C[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.8035	0.011	2	108.8035	0.000	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,5]C[5]O)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,5]C[5]O)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	109.0265	0.033	2	109.0265	0.001	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6]O[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,6]O[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	105.4495	2.408	2	105.4495	5.797	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]C)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.9810	0.000	1	108.9810	0.000	1	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.8250	0.042	2	108.8250	0.002	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]N)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]N)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	109.1755	0.042	4	109.1755	0.002	4	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]O)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]O)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	107.7758	1.999	5	107.7758	3.995	5	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]2H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5]2H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.9549	0.339	17	108.9549	0.115	17	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]2N[5])(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5]2N[5])(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	109.0195	0.056	2	109.0195	0.003	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]2O)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5]2O)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.7465	0.238	4	108.7465	0.057	4	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]N[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[5]N[5]H)(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	108.9992	0.065	4	108.9992	0.004	4	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[6a]C[5]N[5])(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	C(C[5]C[6a]C[5]N[5])(NOO)(H)2	H(CC[5]HN)	N(CC[5]HH)(O)2	109.4320	0.025	2	109.4320	0.001	2	108.5457	1.684	52	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[5,5,6,6]O[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[5,5,6,6]O[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	106.0350	1.225	4	106.0350	1.501	4	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[5,6]2H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[5,6]2H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	108.9915	0.016	2	108.9915	0.000	2	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[5,6]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	108.7512	0.412	4	108.7512	0.170	4	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	107.7748	1.893	6	107.7748	3.582	6	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6,6]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	109.6582	0.246	6	109.6582	0.060	6	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	109.1730	0.229	6	109.1730	0.052	6	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	108.9126	0.460	8	108.9126	0.212	8	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]C)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	108.8840	0.000	1	108.8840	0.000	1	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	109.1958	0.448	40	109.1958	0.201	40	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]O[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	109.5970	0.048	2	109.5970	0.002	2	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6]2C)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6]2C)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	106.2940	2.508	4	106.2940	6.288	4	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	108.0178	2.519	13	108.0178	6.345	13	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6]2O)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6]2O)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	109.5265	0.026	2	109.5265	0.001	2	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6a]C[6]2)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	C(C[6]C[6a]C[6]2)(NOO)(H)2	H(CC[6]HN)	N(CC[6]HH)(O)2	109.5020	0.000	1	109.5020	0.000	1	108.7064	2.157	99	108.9968	1.850	713	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.3381	0.544	25	108.3381	0.296	25	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.2195	0.042	2	108.2195	0.002	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.0330	0.007	2	109.0330	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.0528	1.087	6	108.0528	1.182	6	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.1007	0.462	6	109.1007	0.214	6	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.6202	0.164	5	108.6202	0.027	5	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCCS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCCS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.8312	0.589	6	108.8312	0.347	6	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.1455	0.514	11	109.1455	0.264	11	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	109.0943	0.277	12	109.0943	0.077	12	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	108.7677	0.742	41	108.7677	0.551	41	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.9893	0.956	287	108.9893	0.914	287	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	108.8806	0.233	5	108.8806	0.054	5	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CFeN)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CFeN)(H)	108.0775	0.049	2	108.0775	0.002	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CIrN)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CIrN)(H)	109.6440	0.000	1	109.6440	0.000	1	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	109.1931	1.008	152	109.1931	1.016	152	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.1797	0.838	234	109.1797	0.703	234	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNP)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNP)(H)	109.2765	0.250	4	109.2765	0.062	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.1723	0.849	106	109.1723	0.720	106	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.1141	0.739	52	109.1141	0.546	52	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COS)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COS)(H)	108.8820	0.024	2	108.8820	0.001	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CRuC)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CRuC)(H)	108.8160	0.065	2	108.8160	0.004	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.3580	0.035	2	109.3580	0.001	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.9415	0.239	51	108.9415	0.057	51	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.0405	0.008	2	109.0405	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.2535	0.008	2	109.2535	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.7963	0.322	10	108.7963	0.104	10	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	108.9125	0.606	2	108.9125	0.367	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.4250	0.104	3	109.4250	0.011	3	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.2055	0.013	2	109.2055	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCII)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CCII)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.1840	0.085	2	109.1840	0.007	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5,6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[5,6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.4952	0.018	4	109.4952	0.000	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.1284	0.549	10	109.1284	0.301	10	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	109.3492	0.301	5	109.3492	0.091	5	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.9615	0.013	2	108.9615	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.0680	0.558	4	109.0680	0.311	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[5]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.1730	0.102	4	109.1730	0.010	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	108.9895	0.106	4	108.9895	0.011	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.7980	0.293	8	108.7980	0.086	8	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	107.7039	2.610	8	107.7039	6.814	8	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.3854	0.491	17	109.3854	0.241	17	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CSS)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CSS)(H)	107.4080	2.837	2	107.4080	8.048	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CHN)(H)	C(CC[5a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CHN)(H)	108.1898	0.044	4	108.1898	0.002	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[5a]HS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.3005	0.037	2	108.3005	0.001	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.0305	0.054	2	109.0305	0.003	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]2H)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CC[6a]2H)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.6442	0.079	4	109.6442	0.006	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]2O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6a]2O)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.3020	0.006	2	109.3020	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CC)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6a]CC)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.0888	0.040	4	108.0888	0.002	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	105.8875	0.312	8	105.8875	0.097	8	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6a]CO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.2775	2.022	2	109.2775	4.087	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CO)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	C(CC[6a]CO)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	109.2313	0.046	4	109.2313	0.002	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[6a]CO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.9265	0.694	4	108.9265	0.481	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.2712	0.356	8	109.2712	0.127	8	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	108.9018	0.074	5	108.9018	0.006	5	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	108.8350	0.000	1	108.8350	0.000	1	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.8617	0.705	74	108.8617	0.497	74	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	109.1745	0.021	2	109.1745	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.6322	0.149	4	108.6322	0.022	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.1672	0.378	10	109.1672	0.143	10	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.8405	0.018	2	108.8405	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	107.5910	0.544	2	107.5910	0.296	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]OO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CC[6a]OO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.5580	0.628	2	109.5580	0.394	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CClHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CFeN)(H)	C(CClHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CFeN)(H)	108.7550	0.044	2	108.7550	0.002	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CClHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CClHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.6600	0.045	2	109.6600	0.002	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CClHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COP)(H)	C(CClHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COP)(H)	106.8755	0.558	2	106.8755	0.311	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCo2C)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCo2C)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.4513	0.082	4	109.4513	0.007	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CF3)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	C(CF3)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	108.9430	0.112	2	108.9430	0.012	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	108.4710	0.016	2	108.4710	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	105.5000	2.636	2	105.5000	6.949	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	107.5560	1.700	2	107.5560	2.890	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.2752	0.151	4	109.2752	0.023	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	109.3988	0.857	4	109.3988	0.735	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	109.3994	0.407	27	109.3994	0.165	27	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.2250	0.990	64	109.2250	0.980	64	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.3483	1.154	245	109.3483	1.332	245	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.4310	0.059	4	109.4310	0.004	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CSS)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CSS)(H)	110.2730	0.014	2	110.2730	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.1797	0.708	26	109.1797	0.502	26	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCH)(H)	109.2320	0.133	6	109.2320	0.018	6	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	108.3942	1.952	13	108.3942	3.809	13	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.1586	0.646	167	109.1586	0.418	167	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CCS)(H)	108.0765	1.668	2	108.0765	2.782	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CHO)(H)	109.4560	0.007	2	109.4560	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	107.9075	0.022	2	107.9075	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.3005	0.561	210	109.3005	0.315	210	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.4925	0.369	62	109.4925	0.136	62	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.1047	0.311	34	109.1047	0.097	34	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(COP)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(COP)(H)	109.0095	1.455	2	109.0095	2.116	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CSS)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CSS)(H)	108.8960	0.007	2	108.8960	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.6390	0.000	1	109.6390	0.000	1	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	109.9480	0.006	2	109.9480	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.5813	1.114	62	108.5813	1.241	62	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	108.6635	0.052	2	108.6635	0.003	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.0297	0.359	24	109.0297	0.129	24	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.3029	0.383	10	109.3029	0.147	10	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.8566	0.263	8	108.8566	0.069	8	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHP)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CHHP)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	109.2840	0.041	2	109.2840	0.002	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCC)(H)	108.9550	1.258	4	108.9550	1.582	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCN)(H)	109.4410	0.006	2	109.4410	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.2334	0.210	12	109.2334	0.044	12	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CHN)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CHN)(H)	109.2970	0.544	14	109.2970	0.296	14	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CNN)(H)	109.0820	0.006	2	109.0820	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.3262	0.031	6	109.3262	0.001	6	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.5242	0.214	4	109.5242	0.046	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.1630	0.028	2	109.1630	0.001	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHOO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CHOO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.1572	0.065	10	109.1572	0.004	10	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CN3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.3485	0.223	4	109.3485	0.050	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]2H)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[5]2H)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.5932	0.116	4	109.5932	0.013	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.2594	0.214	7	109.2594	0.046	7	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.0270	0.000	1	109.0270	0.000	1	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.9326	0.111	17	108.9326	0.012	17	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5a]CC)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CN[5a]CC)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.0747	0.124	10	109.0747	0.015	10	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.5428	1.358	5	109.5428	1.843	5	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CN[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.6515	0.016	2	109.6515	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.9510	0.006	2	108.9510	0.000	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.7485	0.047	2	108.7485	0.002	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.6875	0.434	4	109.6875	0.188	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CN[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	109.3070	0.000	1	109.3070	0.000	1	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CN[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.0491	0.121	12	109.0491	0.015	12	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CSiHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CSiHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.7957	0.116	4	108.7957	0.014	4	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CSmOO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CSmOO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.3080	6.138	2	108.3080	37.671	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CTbOO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(CTbOO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	112.5210	0.075	2	112.5210	0.006	2	109.1036	0.796	2395	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(CC[6]HH)(NCO)(H)2	H(CCHN)	N(CCHH)(CCC)(O)	C(CC[6]HH)(NCO)(H)2	H(CCHN)	N(CCHH)(CCC)(O)	109.9865	0.025	2	109.9865	0.001	2	109.6780	0.053	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(CC[6a]2H)(NCO)(H)2	H(CCHN)	N(CCHH)(CCH)(O)	C(CC[6a]2H)(NCO)(H)2	H(CCHN)	N(CCHH)(CCH)(O)	109.5457	0.129	4	109.5457	0.017	4	109.6780	0.053	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:O-1:	C(CH3)(NCO)(H)2	H(CCHN)	N(CCHH)(CCH)(O)	C(CH3)(NCO)(H)2	H(CCHN)	N(CCHH)(CCH)(O)	109.5900	0.000	1	109.5900	0.000	1	109.6780	0.053	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(CCHN)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	108.8245	0.039	2	108.8245	0.002	2	108.8245	0.002	2	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[3]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[3]C[3]2H)(NCH)(H)2	H(CC[3]HN)	N(CC[3]HH)(CCO)(H)	C(C[3]C[3]2H)(NCH)(H)2	H(CC[3]HN)	N(CC[3]HH)(CCO)(H)	109.4415	0.033	2	109.4415	0.001	2	109.4415	0.001	2	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[3x4,3x6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	H(CC[3x4,3x6]HN)	N(CC[3x4,3x6]HH)(CCO)(H)	C(C[3x4,3x6]C[3x4,3x6]3)(NCH)(H)2	H(CC[3x4,3x6]HN)	N(CC[3x4,3x6]HH)(CCO)(H)	109.3195	0.234	4	109.3195	0.055	4	109.3195	0.055	4	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[3x6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	H(CC[3x6]HN)	N(CC[3x6]HH)(CC[6a]O)(H)	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	H(CC[3x6]HN)	N(CC[3x6]HH)(CC[6a]O)(H)	108.8571	0.171	7	108.8571	0.029	7	108.8571	0.029	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,3x6]C[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CC[6a]O)(H)	109.4300	0.000	1	109.4300	0.000	1	109.0082	0.158	13	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CC[6a]O)(H)	C(C[4]C[4,6,6]C[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CC[6a]O)(H)	109.2215	0.742	2	109.2215	0.550	2	109.0082	0.158	13	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4,6]C[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(COO)(H)	C(C[4]C[4,6]C[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(COO)(H)	108.7470	0.058	2	108.7470	0.003	2	109.0082	0.158	13	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4]2H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(COO)(H)	C(C[4]C[4]2H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(COO)(H)	109.5470	0.013	2	109.5470	0.000	2	109.0082	0.158	13	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[4]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4]2N)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CCO)(H)	C(C[4]C[4]2N)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CCO)(H)	108.7742	0.069	6	108.7742	0.005	6	109.0082	0.158	13	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5,5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	H(CC[5,5]HN)	N(CC[5,5]HH)(COO)(H)	C(C[5,5]N[5,5]C[5]2)(NCH)(H)2	H(CC[5,5]HN)	N(CC[5,5]HH)(COO)(H)	109.5521	1.243	8	109.5521	1.545	8	109.5521	1.545	8	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,5]C[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	C(C[5]C[5,5]C[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	109.8630	0.020	2	109.8630	0.000	2	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5,6]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(H)	109.1873	0.371	14	109.1873	0.138	14	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5]O)(H)	109.1760	1.628	2	109.1760	2.650	2	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6]O)(H)	108.7033	0.065	3	108.7033	0.004	3	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5,6a]C[5]C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	109.0440	0.013	2	109.0440	0.000	2	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2C)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	108.6878	0.027	6	108.6878	0.001	6	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(H)	109.0967	0.071	3	109.0967	0.005	3	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5a]O)(H)	109.1857	0.493	12	109.1857	0.243	12	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	109.3616	0.270	14	109.3616	0.073	14	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNO)(H)	109.0492	0.476	19	109.0492	0.227	19	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNS)(H)	109.4480	0.180	4	109.4480	0.033	4	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COP)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COP)(H)	109.1505	0.630	2	109.1505	0.397	2	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6a]O)(H)	108.7709	0.258	7	108.7709	0.066	7	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	109.4193	0.477	6	109.4193	0.228	6	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNO)(H)	108.5705	0.012	2	108.5705	0.000	2	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(COO)(H)	107.8722	1.259	4	107.8722	1.585	4	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(H)	109.2174	0.874	34	109.2174	0.765	34	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5]O)(H)	108.8130	1.264	8	108.8130	1.599	8	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5a]O)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[5a]O)(H)	108.9827	0.674	4	108.9827	0.454	4	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNS)(H)	C(C[5]C[5]O[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNS)(H)	108.9562	0.206	5	108.9562	0.043	5	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5,5]C[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNS)(H)	C(C[5]N[5,5]C[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNS)(H)	108.6847	0.105	4	108.6847	0.011	4	109.0797	0.456	157	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6,6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6,6]C[3x6]2C)(NCH)(H)2	H(CC[6,6]HN)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]2C)(NCH)(H)2	H(CC[6,6]HN)	N(CC[6,6]HH)(CC[6a]O)(H)	108.9005	0.030	2	108.9005	0.001	2	109.0346	0.037	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6,6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	H(CC[6,6]HN)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	H(CC[6,6]HN)	N(CC[6,6]HH)(CC[6a]O)(H)	109.1795	0.046	4	109.1795	0.002	4	109.0346	0.037	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6,6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	H(CC[6,6]HN)	N(CC[6,6]HH)(COO)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	H(CC[6,6]HN)	N(CC[6,6]HH)(COO)(H)	108.7230	0.000	1	108.7230	0.000	1	109.0346	0.037	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	108.6303	0.048	3	108.6303	0.002	3	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	108.1093	0.134	4	108.1093	0.018	4	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	108.6935	0.025	2	108.6935	0.001	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	108.5250	0.047	6	108.5250	0.002	6	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5]O)(H)	108.6450	0.027	2	108.6450	0.001	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]O)(H)	107.7372	1.066	5	107.7372	1.136	5	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	107.4082	1.758	6	107.4082	3.090	6	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	108.6510	0.017	2	108.6510	0.000	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	105.7790	0.028	2	105.7790	0.001	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(COO)(H)	108.4432	0.962	20	108.4432	0.925	20	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	109.1176	0.541	9	109.1176	0.293	9	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[5a]O)(H)	109.2595	0.280	4	109.2595	0.078	4	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]H)(H)	108.4712	1.313	6	108.4712	1.724	6	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	108.7477	0.085	4	108.7477	0.007	4	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2O)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCH)(H)	109.0260	0.025	2	109.0260	0.001	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2O)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6]H)(H)	108.9590	0.006	2	108.9590	0.000	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2Ru)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	108.6107	0.088	4	108.6107	0.008	4	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2Ru)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2Ru)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	109.1830	0.038	2	109.1830	0.001	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(H)	109.3255	0.013	2	109.3255	0.000	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(H)	108.4348	1.510	4	108.4348	2.280	4	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNS)(H)	108.6605	0.056	2	108.6605	0.003	2	108.4776	0.987	93	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(C[6]C[6]2C)(NHN)(H)2	H(CC[6]HN)	N(CC[6]HH)(NOO)(H)	C(C[6]C[6]2C)(NHN)(H)2	H(CC[6]HN)	N(CC[6]HH)(NOO)(H)	108.8035	0.018	2	108.8035	0.000	2	108.8035	0.000	2	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCCH)(NCH)(H)2	H(CHNN)	N(CHHN)(CCO)(H)	C(NCCH)(NCH)(H)2	H(CHNN)	N(CHHN)(CCO)(H)	108.9935	0.054	4	108.9935	0.003	4	108.9935	0.003	4	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	N[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(N[5]C[5]2Cu)(NCH)(H)2	H(CN[5]HN)	N(CN[5]HH)(CC[6a]O)(H)	C(N[5]C[5]2Cu)(NCH)(H)2	H(CN[5]HN)	N(CN[5]HH)(CC[6a]O)(H)	109.0830	0.033	3	109.0830	0.001	3	109.0830	0.001	3	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(PCCO)(NCH)(H)2	H(CHNP)	N(CHHP)(CCO)(H)	C(PCCO)(NCH)(H)2	H(CHNP)	N(CHHP)(CCO)(H)	109.3158	0.282	6	109.3158	0.079	6	109.7444	0.686	8	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(PC[6a]2Mo)(NCH)(H)2	H(CHNP)	N(CHHP)(CMoP)(H)	C(PC[6a]2Mo)(NCH)(H)2	H(CHNP)	N(CHHP)(CMoP)(H)	111.0300	0.007	2	111.0300	0.000	2	109.7444	0.686	8	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	S-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(SO3)(NCH)(H)2	H(CHNS)	N(CHHS)(CNO)(H)	C(SO3)(NCH)(H)2	H(CHNS)	N(CHHS)(CNO)(H)	109.1974	0.121	7	109.1974	0.015	7	109.1974	0.015	7	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:1:	Si-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(SiC3)(NCH)(H)2	H(CSiHN)	N(CSiHH)(CNS)(H)	C(SiC3)(NCH)(H)2	H(CSiHN)	N(CSiHH)(CNS)(H)	108.1845	0.077	2	108.1845	0.006	2	108.1845	0.006	2	109.0838	0.783	2721	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(CClHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CNO)(NO)	C(CClHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CNO)(NO)	109.0913	0.109	3	109.0913	0.012	3	109.0913	0.012	3	109.0729	0.341	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(CCHH)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OFe)	C(CCHH)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OFe)	109.0682	0.657	12	109.0682	0.431	12	109.0682	0.431	12	109.0729	0.341	15	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCH)(CCO)	108.8584	0.103	5	108.8584	0.011	5	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCN)(CNN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCN)(CNN)	108.7777	0.357	4	108.7777	0.128	4	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)(COO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)(COO)	106.8245	0.415	2	106.8245	0.172	2	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)2	107.2782	2.593	13	107.2782	6.725	13	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CNN)(COO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CNN)(COO)	109.1220	0.013	2	109.1220	0.000	2	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CNN)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CNN)2	107.9910	0.000	1	107.9910	0.000	1	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CC[5,6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCC)(CCO)	C(CC[5,6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCC)(CCO)	108.8670	0.034	2	108.8670	0.001	2	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CF3)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)2	C(CF3)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)2	109.5107	0.026	3	109.5107	0.001	3	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CClC)(CCN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CClC)(CCN)	107.4415	0.815	2	107.4415	0.665	2	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CCO)2	109.4390	0.010	2	109.4390	0.000	2	108.1647	3.207	36	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CCC)(NCH)	109.3895	0.018	2	109.3895	0.000	2	109.0652	0.141	4	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(CCHO)(NCN)(H)2	H(CCHN)	N(CCHH)(COO)(NCH)	C(CCHO)(NCN)(H)2	H(CCHN)	N(CCHH)(COO)(NCH)	108.7410	0.031	2	108.7410	0.001	2	109.0652	0.141	4	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:C-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(NFeC)(CHO)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(NFeC)(CHO)	108.0588	1.492	4	108.0588	2.226	4	108.0588	2.226	4	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C[3]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[3]C[3]N[3]H)(NCC)(H)2	H(CC[3]HN)	N(CC[3]HH)(CC[5a]O)(COO)	C(C[3]C[3]N[3]H)(NCC)(H)2	H(CC[3]HN)	N(CC[3]HH)(CC[5a]O)(COO)	109.6895	0.021	2	109.6895	0.000	2	109.6895	0.000	2	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[5]C[5,5]N[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(COO)	C(C[5]C[5,5]N[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCO)(COO)	108.7850	0.008	2	108.7850	0.000	2	108.7850	0.000	2	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:3:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-3:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(CNO)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCO)(CNO)	108.8164	0.056	5	108.8164	0.003	5	108.8164	0.003	5	108.3671	2.462	53	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	B-4:C-3:C-4:	C(CCHH)(NBC)(H)2	H(CCHN)	N(BC[6a]3)(CC[6a]H)(CCHH)	C(CCHH)(NBC)(H)2	H(CCHN)	N(BC[6a]3)(CC[6a]H)(CCHH)	108.8635	0.008	2	108.8635	0.000	2	108.8635	0.000	2	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CZrN)(CH3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CZrN)(CH3)	108.5175	0.080	4	108.5175	0.006	4	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[3]O)(CCHH)	109.1040	0.000	1	109.1040	0.000	1	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6]O)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6]O)(CCHH)	108.4010	0.024	2	108.4010	0.001	2	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	109.0617	0.390	4	109.0617	0.152	4	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6]O)(CCHH)	C(CCHN)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6]O)(CCHH)	108.8745	0.036	2	108.8745	0.001	2	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CN[5a]S)(CCHH)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CN[5a]S)(CCHH)	109.2990	0.040	2	109.2990	0.002	2	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]O)(CCHH)	108.5520	0.380	4	108.5520	0.145	4	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CSeN)(CH3)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CSeN)(CH3)	109.1630	0.025	2	109.1630	0.001	2	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HO)(CC[6a]O)(CCHH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HO)(CC[6a]O)(CCHH)	109.2210	0.008	2	109.2210	0.000	2	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CIrH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CIrH)(CH3)	108.8937	0.078	3	108.8937	0.006	3	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CZrN)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CZrN)(CH3)	107.8000	0.834	4	107.8000	0.695	4	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[3]O)(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[3]O)(CCHH)	109.2285	0.116	4	109.2285	0.014	4	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]O)(CCHH)	109.2257	0.054	3	109.2257	0.003	3	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]H)(CCHH)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]H)(CCHH)	109.1425	1.493	2	109.1425	2.228	2	108.8283	0.347	39	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[3]-4:C-3:C-4:	C(CC[6a]HH)(NC[3]C)(H)2	H(CCHN)	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	C(CC[6a]HH)(NC[3]C)(H)2	H(CCHN)	N(C[3]C[3]2H)(CC[6a]O)(CCHH)	109.3125	0.027	4	109.3125	0.001	4	109.3125	0.001	4	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]O)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]O)(CCHH)	109.1180	0.000	1	109.1180	0.000	1	107.7185	5.408	11	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[4]H)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[4]H)(CCHH)	107.8015	0.159	4	107.8015	0.025	4	107.7185	5.408	11	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]H)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]H)(CCHH)	104.2035	4.501	2	104.2035	20.257	2	107.7185	5.408	11	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6]C)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6]C)(CCHH)	109.1245	0.011	2	109.1245	0.000	2	107.7185	5.408	11	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6a]C)(CCHH)	108.9620	0.008	2	108.9620	0.000	2	107.7185	5.408	11	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[5]C[5,6]C[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6]O)(CH3)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC[6]O)(CH3)	108.3055	0.026	2	108.3055	0.001	2	108.7000	0.208	4	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CN[5a]S)(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CN[5a]S)(CCHH)	109.0945	0.013	2	109.0945	0.000	2	108.7000	0.208	4	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(CCHH)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(CCHH)	108.5925	0.022	2	108.5925	0.000	2	108.4248	0.039	4	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(CH3)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CC[6a]O)(CH3)	108.2570	0.057	2	108.2570	0.003	2	108.4248	0.039	4	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:3:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NTiCC)(NCC)(H)2	H(CHNN)	N(CHHN)(CMoO)(CH3)	C(NTiCC)(NCC)(H)2	H(CHNN)	N(CHHN)(CMoO)(CH3)	108.8235	0.019	2	108.8235	0.000	2	108.8235	0.000	2	108.6414	1.244	66	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.0473	0.049	4	109.0473	0.002	4	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.1425	0.172	12	109.1425	0.029	12	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	109.2795	0.090	2	109.2795	0.008	2	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	111.4120	0.325	2	111.4120	0.106	2	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CErNO)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CErNO)(CCHH)(H)	109.0490	0.006	2	109.0490	0.000	2	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.0235	0.461	4	109.0235	0.212	4	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.4545	0.125	4	109.4545	0.016	4	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]CN)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]CN)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	109.1440	0.000	1	109.1440	0.000	1	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	108.7580	0.059	2	108.7580	0.004	2	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.2780	0.715	41	109.2780	0.512	41	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]3)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]3)(CCHH)(H)	109.3265	0.028	2	109.3265	0.001	2	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.1236	0.584	13	109.1236	0.341	13	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	108.8360	0.383	8	108.8360	0.146	8	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.4520	0.016	2	109.4520	0.000	2	109.2243	0.398	99	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)(NHP)(H)2	H(CCHN)	N(CCHH)(PCHW)(H)	C(CH3)(NHP)(H)2	H(CCHN)	N(CCHH)(PCHW)(H)	109.4355	0.022	2	109.4355	0.000	2	109.0537	0.146	6	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(CHHO)(NHP)(H)2	H(CCHN)	N(CCHH)(PCOO)(H)	C(CHHO)(NHP)(H)2	H(CCHN)	N(CCHH)(PCOO)(H)	108.5935	0.012	2	108.5935	0.000	2	109.0537	0.146	6	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(CHHO)(NHP)(H)2	H(CCHN)	N(CCHH)(POOS)(H)	C(CHHO)(NHP)(H)2	H(CCHN)	N(CCHH)(POOS)(H)	109.1320	0.014	2	109.1320	0.000	2	109.0537	0.146	6	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.2340	0.014	2	109.2340	0.000	2	109.2590	0.112	6	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CClHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SNOO)(H)	108.9010	0.089	2	108.9010	0.008	2	109.2590	0.112	6	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CN[6a]HH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CN[6a]HH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.6420	0.007	2	109.6420	0.000	2	109.2590	0.112	6	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CCHH)(NHP)(H)2	H(CCHN)	N(PN[6]NN)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(CCHN)	N(PN[6]NN)(CCHH)(H)	109.2460	0.034	2	109.2460	0.001	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CCHH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	108.8985	0.037	2	108.8985	0.001	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PC[6a]2B)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PC[6a]2B)(CCHH)(H)	109.5755	0.022	2	109.5755	0.000	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PC[6a]2Se)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PC[6a]2Se)(CCHH)(H)	109.3697	0.435	4	109.3697	0.189	4	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	108.7977	0.180	10	108.7977	0.033	10	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	108.4558	0.213	6	108.4558	0.046	6	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPtCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPtCC)(CCHH)(H)	108.4755	0.018	2	108.4755	0.000	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PRuCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PRuCC)(CCHH)(H)	108.5618	0.420	26	108.5618	0.176	26	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHS)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	108.9270	0.218	4	108.9270	0.047	4	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHS)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	109.0511	0.100	8	109.0511	0.010	8	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CNiCH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CNiCH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	109.0270	0.038	2	109.0270	0.001	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CNiHH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CNiHH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	110.3260	0.016	2	110.3260	0.000	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CPdCH)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	C(CPdCH)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	108.4710	0.007	2	108.4710	0.000	2	108.8188	0.233	72	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.8490	0.028	2	108.8490	0.001	2	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[5]OO)(CCHH)(H)	109.6718	0.338	6	109.6718	0.114	6	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.0702	0.485	10	109.0702	0.235	10	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCHS)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCHS)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.1670	0.000	1	109.1670	0.000	1	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]2H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]2H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5460	0.377	4	109.5460	0.142	4	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]CH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5435	0.030	2	109.5435	0.001	2	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]C[5]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.3910	0.010	2	109.3910	0.000	2	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]ClH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]ClH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.4570	0.011	2	109.4570	0.000	2	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.3968	0.110	5	109.3968	0.012	5	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CHHN)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.9045	0.677	4	108.9045	0.458	4	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CHHS)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CHHS)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5995	0.049	2	109.5995	0.002	2	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CN[6]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CN[6]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5500	0.000	1	109.5500	0.000	1	109.3150	0.191	41	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	109.3485	0.023	2	109.3485	0.001	2	109.3485	0.001	2	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	109.2055	0.019	2	109.2055	0.000	2	109.3155	0.016	4	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[6a]CH)(CC[5]HH)(H)	109.4255	0.016	2	109.4255	0.000	2	109.3155	0.016	4	109.1126	0.323	230	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(CC3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	C(CC3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	108.5078	0.091	4	108.5078	0.008	4	110.4339	19.895	16	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	109.2037	0.199	4	109.2037	0.040	4	110.4339	19.895	16	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	115.1273	7.721	4	115.1273	59.615	4	110.4339	19.895	16	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CO)	108.8970	0.574	4	108.8970	0.330	4	110.4339	19.895	16	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NC)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NC)	108.9432	0.057	4	108.9432	0.003	4	108.3292	4.469	26	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(CH3)(NCN)(H)2	H(CCHN)	N(CCHH)2(NN)	C(CH3)(NCN)(H)2	H(CCHN)	N(CCHH)2(NN)	107.5454	3.132	11	107.5454	9.811	11	108.3292	4.469	26	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(CHHN)(NCN)(H)2	H(CCHN)	N(CCCH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	H(CCHN)	N(CCCH)(CCHH)(NO)	108.3903	0.108	4	108.3903	0.012	4	108.3292	4.469	26	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(CHHN)(NCN)(H)2	H(CCHN)	N(CCHH)(CH3)(NO)	C(CHHN)(NCN)(H)2	H(CCHN)	N(CCHH)(CH3)(NO)	109.2775	0.011	2	109.2775	0.000	2	108.3292	4.469	26	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(CHHN)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NO)	C(CHHN)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NO)	109.4080	0.042	2	109.4080	0.002	2	108.3292	4.469	26	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(CHHO)(NCN)(H)2	H(CCHN)	N(CCHH)2(NO)	C(CHHO)(NCN)(H)2	H(CCHN)	N(CCHH)2(NO)	108.9513	0.034	3	108.9513	0.001	3	108.3292	4.469	26	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(CH3)(NCO)(H)2	H(CCHN)	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	H(CCHN)	N(CCHH)2(OC)	109.3050	0.058	2	109.3050	0.003	2	109.3050	0.003	2	109.1389	10.561	44	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)(NBC)(H)2	H(CCHN)	N(CCHH)2(BClN)	C(CH3)(NBC)(H)2	H(CCHN)	N(CCHH)2(BClN)	108.6125	0.067	4	108.6125	0.005	4	108.6125	0.005	4	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CB[5]CH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CB[5]CH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	108.6675	0.015	2	108.6675	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CIrN)	C(CC3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CIrN)	108.0030	0.304	3	108.0030	0.093	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CC3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	107.7035	0.975	2	107.7035	0.951	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	108.3654	0.401	8	108.3654	0.161	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.7734	0.202	13	108.7734	0.041	13	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	108.8667	0.354	4	108.8667	0.125	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	108.7673	0.243	23	108.7673	0.059	23	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	108.6862	0.059	5	108.6862	0.004	5	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	108.6887	0.245	14	108.6887	0.060	14	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	109.1248	0.268	4	109.1248	0.072	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.3970	0.042	2	108.3970	0.002	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	108.7610	0.226	8	108.7610	0.051	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CHN)	109.0902	0.242	8	109.0902	0.059	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CCH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CCH)	107.3170	0.160	2	107.3170	0.026	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCC)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCC)	109.0460	0.010	2	109.0460	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	109.0040	0.308	10	109.0040	0.095	10	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCS)	109.4887	0.080	3	109.4887	0.006	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNN)	109.1063	0.135	4	109.1063	0.018	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNO)	109.0690	0.164	3	109.0690	0.027	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	108.9398	0.032	4	108.9398	0.001	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	109.0765	0.018	2	109.0765	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHO)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHO)(CCO)	109.5430	0.523	2	109.5430	0.274	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	108.9822	0.033	5	108.9822	0.001	5	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.7901	0.565	46	108.7901	0.319	46	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCS)	109.1080	0.184	11	109.1080	0.034	11	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CFeN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CFeN)	108.7413	0.186	3	108.7413	0.035	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	108.4940	1.643	2	108.4940	2.700	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CIrN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CIrN)	108.4811	0.161	8	108.4811	0.026	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	109.1298	0.255	8	109.1298	0.065	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	108.9654	0.152	8	108.9654	0.023	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	108.9225	0.402	71	108.9225	0.162	71	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	108.8934	0.444	23	108.8934	0.198	23	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	109.0662	0.386	83	109.0662	0.149	83	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	108.8816	0.372	13	108.8816	0.138	13	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(COO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(COO)	108.3598	0.228	4	108.3598	0.052	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	108.6370	0.004	2	108.6370	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]CH)(CCHH)(CCO)	108.4267	0.077	4	108.4267	0.006	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(CCO)	108.4615	0.015	2	108.4615	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(COO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(COO)	109.1900	0.000	1	109.1900	0.000	1	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(CCO)	108.8560	0.000	1	108.8560	0.000	1	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	108.0827	1.039	13	108.0827	1.080	13	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	108.9412	0.016	4	108.9412	0.000	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CHN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CHN)	108.1925	0.018	2	108.1925	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CNN)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CNN)	109.4955	0.026	2	109.4955	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CSS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CSS)	108.9428	0.140	5	108.9428	0.020	5	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CErNO)(CCHH)(CNO)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CErNO)(CCHH)(CNO)	108.9368	0.407	4	108.9368	0.165	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CPdHO)(CCHH)(CPdC)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CPdHO)(CCHH)(CPdC)	109.4375	0.016	2	109.4375	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.8287	0.175	4	108.8287	0.031	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	108.6125	0.037	2	108.6125	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	109.0468	0.140	4	109.0468	0.020	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.0590	0.006	2	108.0590	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	108.6150	0.018	2	108.6150	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(COO)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(COO)	108.9175	0.021	2	108.9175	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCNN)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	C(CCNN)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	108.8222	0.161	8	108.8222	0.026	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5,5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	C(CC[5,5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	107.7885	0.551	2	107.7885	0.303	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5,6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(COO)	C(CC[5,6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(COO)	109.5370	0.000	1	109.5370	0.000	1	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.1530	0.025	2	109.1530	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[5,5]HH)(CCHH)(COO)	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[5,5]HH)(CCHH)(COO)	109.1060	0.054	2	109.1060	0.003	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	108.5920	0.035	2	108.5920	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.5975	0.036	4	109.5975	0.001	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	108.8935	0.018	2	108.8935	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CCO)	109.1910	0.007	2	109.1910	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6]HO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CC[6]HO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	107.0095	1.216	2	107.0095	1.477	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]CC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CC[6a]CC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.2225	0.021	2	108.2225	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]CH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CC[6a]CH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.7275	0.122	6	108.7275	0.015	6	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCO)	108.9325	0.011	2	108.9325	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(COO)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(COO)	108.9020	0.000	1	108.9020	0.000	1	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCH)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCH)	109.3323	0.268	4	109.3323	0.072	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	109.3382	0.094	6	109.3382	0.009	6	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNP)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNP)	109.3000	0.024	3	109.3000	0.001	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(COO)	109.0996	0.078	5	109.0996	0.006	5	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.0466	0.113	10	109.0466	0.013	10	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	109.2315	0.023	2	109.2315	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CSS)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CSS)	108.9975	0.008	2	108.9975	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCC)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CCC)	108.7350	0.029	4	108.7350	0.001	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CSS)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CSS)	108.9020	0.119	6	108.9020	0.014	6	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	109.1912	4.294	4	109.1912	18.435	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	109.3250	0.004	2	109.3250	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)(COO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)(COO)	108.8340	0.127	4	108.8340	0.016	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	108.5045	1.365	11	108.5045	1.864	11	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	108.9979	0.567	62	108.9979	0.322	62	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCN)	108.8261	1.029	90	108.8261	1.058	90	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.9375	0.829	257	108.9375	0.688	257	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCS)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCS)	109.3542	0.140	11	109.3542	0.020	11	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CFeC)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CFeC)	109.1417	0.029	3	109.1417	0.001	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	106.7343	0.533	4	106.7343	0.284	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHO)	109.1794	0.786	67	109.1794	0.618	67	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CIrN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CIrN)	109.2843	0.109	3	109.2843	0.012	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	108.9579	0.305	111	108.9579	0.093	111	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	109.0241	0.215	56	109.0241	0.046	56	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	109.0660	0.583	375	109.0660	0.340	375	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	109.0739	0.344	115	109.0739	0.118	115	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(COS)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(COS)	109.1033	0.110	4	109.1033	0.012	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	109.0445	0.725	372	109.0445	0.526	372	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSW)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSW)	109.2397	0.019	3	109.2397	0.000	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSe2)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSe2)	109.5380	0.911	8	109.5380	0.830	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeC)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeC)	109.1479	0.159	14	109.1479	0.025	14	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSeN)	109.2295	0.312	53	109.2295	0.097	53	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCN)	109.0992	0.103	4	109.0992	0.011	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CSS)	109.0445	0.016	2	109.0445	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	108.3755	2.303	2	108.3755	5.304	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	109.6477	0.220	12	109.6477	0.048	12	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	109.1930	0.110	6	109.1930	0.012	6	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	109.4369	0.386	8	109.4369	0.149	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.3169	0.137	17	109.3169	0.019	17	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	109.0468	0.029	4	109.0468	0.001	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	108.0823	0.632	8	108.0823	0.399	8	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	109.2290	0.037	3	109.2290	0.001	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	109.2921	0.216	14	109.2921	0.047	14	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CNS)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CNS)	108.4250	0.017	2	108.4250	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CSS)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CSS)	109.2955	0.066	4	109.2955	0.004	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CSS)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CSS)	109.0089	0.353	23	109.0089	0.125	23	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CCO)	108.9855	0.037	2	108.9855	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNS)	108.9890	0.008	2	108.9890	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CSS)	108.6513	1.413	11	108.6513	1.996	11	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.9679	0.365	68	108.9679	0.133	68	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHN)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHN)	108.8265	0.266	4	108.8265	0.071	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	108.8300	0.253	4	108.8300	0.064	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	108.9099	0.167	37	108.9099	0.028	37	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSS)	108.9757	0.355	38	108.9757	0.126	38	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	108.8929	0.315	11	108.8929	0.099	11	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	109.0577	0.125	3	109.0577	0.016	3	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(COO)	109.0205	0.323	2	109.0205	0.104	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CMnCH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	C(CMnCH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(CCO)	108.3440	0.021	2	108.3440	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CMnCH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(COO)	C(CMnCH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(COO)	108.2595	0.012	2	108.2595	0.000	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CNO)	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CC3)(CNO)	109.5930	0.025	2	109.5930	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.0080	0.031	2	109.0080	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.0293	0.234	4	109.0293	0.055	4	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CS[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CS[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.2475	0.025	2	108.2475	0.001	2	108.9853	0.409	2485	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNP)	108.8983	0.188	11	108.8983	0.035	11	108.8333	0.057	21	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNS)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNS)	108.8092	0.208	5	108.8092	0.043	5	108.8333	0.057	21	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(POO)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(POO)	108.8657	0.110	4	108.8657	0.012	4	108.8333	0.057	21	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PNN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PNN)	108.1100	0.000	1	108.1100	0.000	1	108.8333	0.057	21	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(CC3)(NCS)(H)2	H(CCHN)	N(CCHH)(SCOO)(CCH)	C(CC3)(NCS)(H)2	H(CCHN)	N(CCHH)(SCOO)(CCH)	108.5222	0.232	4	108.5222	0.054	4	108.7094	0.215	5	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(CClHH)(NCS)(H)2	H(CCHN)	N(CCHH)(SNOO)(COO)	C(CClHH)(NCS)(H)2	H(CCHN)	N(CCHH)(SNOO)(COO)	109.4580	0.000	1	109.4580	0.000	1	108.7094	0.215	5	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:Si-4:C-3:	C(CCHH)(NSiC)(H)2	H(CCHN)	N(CCHH)(SiN3)(CCO)	C(CCHH)(NSiC)(H)2	H(CCHN)	N(CCHH)(SiN3)(CCO)	108.4734	0.144	8	108.4734	0.021	8	108.4734	0.021	8	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(CNO)	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(CNO)	109.1780	0.027	2	109.1780	0.001	2	109.1380	0.018	6	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pt)(CCHH)(CNO)	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pt)(CCHH)(CNO)	109.1180	0.167	4	109.1180	0.028	4	109.1380	0.018	6	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CBrHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CBrC)	C(CBrHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CBrC)	109.8895	0.012	2	109.8895	0.000	2	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CC3)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CC3)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	108.8870	0.047	2	108.8870	0.002	2	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCC)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCC)	108.9420	0.021	2	108.9420	0.000	2	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	109.1970	0.008	2	109.1970	0.000	2	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCO)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCO)	108.1992	0.355	6	108.1992	0.126	6	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CC[3,6]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[3,6]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	108.8940	0.000	1	108.8940	0.000	1	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	109.1412	0.187	4	109.1412	0.035	4	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	109.7235	0.009	2	109.7235	0.000	2	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCO)	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCO)	109.1395	0.013	2	109.1395	0.000	2	108.9657	0.338	23	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[3]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(C[3]C[3]O[3]H)(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCO)	C(C[3]C[3]O[3]H)(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCO)	109.2980	0.027	2	109.2980	0.001	2	109.2980	0.001	2	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[4]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(C[4]C[6a]C[4]2)(NCS)(H)2	H(CC[4]HN)	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	H(CC[4]HN)	N(SC[6a]OO)(CC[4]HH)(CCH)	109.3655	0.060	2	109.3655	0.004	2	109.3655	0.004	2	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5,5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	H(CC[5,5]HN)	N(CC[5,5]HH)(CCHH)(COO)	C(C[5,5]N[5,5]C[5]2)(NCC)(H)2	H(CC[5,5]HN)	N(CC[5,5]HH)(CCHH)(COO)	108.8580	0.000	1	108.8580	0.000	1	108.8580	0.000	1	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[5,6]N[5a,6]C[5,6]N[5])(NCS)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(SCOO)(COO)	C(C[5,6]N[5a,6]C[5,6]N[5])(NCS)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(SCOO)(COO)	109.5835	0.023	2	109.5835	0.001	2	109.5835	0.001	2	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5,5a]O[5]C)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,5a]O[5]C)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	109.4800	0.023	2	109.4800	0.001	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5,6a]C[5]C)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	108.2900	0.034	2	108.2900	0.001	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5,6a]N[5]O)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CCO)	108.2578	1.215	4	108.2578	1.476	4	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)(CSS)	108.9350	0.049	2	108.9350	0.002	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CNS)	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CNS)	107.8465	0.361	2	107.8465	0.131	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CSS)	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CSS)	109.2165	0.074	2	109.2165	0.006	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Mn)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	109.2502	0.127	4	109.2502	0.016	4	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Mn)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]2Mn)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(COO)	109.2735	0.045	2	109.2735	0.002	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(COO)	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(COO)	108.5610	0.004	2	108.5610	0.000	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CCO)	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(CCO)	109.2485	0.012	2	109.2485	0.000	2	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]O[5]2C)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	C(C[5]O[5]2C)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(CCO)	108.3184	0.324	8	108.3184	0.105	8	108.6963	0.434	32	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(COO)	108.7480	0.004	2	108.7480	0.000	2	108.9123	0.720	10	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CCO)	108.4840	0.010	2	108.4840	0.000	2	108.9123	0.720	10	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(COO)	109.0135	0.030	2	109.0135	0.001	2	108.9123	0.720	10	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]O[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(CCO)	C(C[6]C[6]O[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(CCO)	108.2760	0.027	2	108.2760	0.001	2	108.9123	0.720	10	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]S[6]2C)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]S[6]2C)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(COO)	110.0400	1.638	2	110.0400	2.682	2	108.9123	0.720	10	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(C[6]C[6a]C[6]2)(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCO)	C(C[6]C[6a]C[6]2)(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCO)	108.5810	0.045	2	108.5810	0.002	2	108.5810	0.002	2	108.9784	0.405	2603	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CIrNN)(CCHH)2	C(CCCH)(NCC)(H)2	H(CCHN)	N(CIrNN)(CCHH)2	108.3685	0.197	6	108.3685	0.039	6	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CAlNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CAlNN)(CCHH)2	109.0193	0.166	9	109.0193	0.028	9	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNNY)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNNY)	109.1470	0.068	3	109.1470	0.005	3	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSSV)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSSV)	109.0113	0.131	4	109.0113	0.017	4	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CHfNO)(CCHH)(CH3)	C(CH3)(NCC)(H)2	H(CCHN)	N(CHfNO)(CCHH)(CH3)	108.9120	0.086	2	108.9120	0.007	2	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CIrNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CIrNN)(CCHH)2	109.1185	0.659	10	109.1185	0.434	10	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CPdNS)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CPdNS)(CCHH)2	109.1610	0.111	4	109.1610	0.012	4	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CRhOO)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CRhOO)(CCHH)2	108.9587	0.152	4	108.9587	0.023	4	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CZnNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CZnNN)(CCHH)2	108.8227	0.146	4	108.8227	0.021	4	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	108.5110	0.000	1	108.5110	0.000	1	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	110.5298	2.837	4	110.5298	8.051	4	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.5613	0.739	164	108.5613	0.546	164	108.6806	0.653	215	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	108.6319	0.665	26	108.6319	0.442	26	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	108.5665	0.032	2	108.5665	0.001	2	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	108.2443	0.385	23	108.2443	0.148	23	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCHH)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PN3)	C(CCHH)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PN3)	109.3580	0.000	1	109.3580	0.000	1	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PCHW)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PCHW)	108.8714	0.086	8	108.8714	0.007	8	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PCNN)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PCNN)	108.8077	0.223	33	108.8077	0.050	33	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	109.0852	0.277	11	109.0852	0.077	11	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	108.8336	0.199	37	108.8336	0.040	37	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNNO)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNNO)	108.7469	0.246	11	108.7469	0.061	11	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(CH3)(PN3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(CH3)(PN3)	108.9719	0.139	17	108.9719	0.019	17	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	110.4459	0.849	25	110.4459	0.722	25	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	110.2490	0.044	2	110.2490	0.002	2	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	108.3217	0.138	29	108.3217	0.019	29	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PHNN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PHNN)	110.3387	0.734	6	110.3387	0.538	6	108.9294	0.601	231	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CCHI)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	C(CCHI)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	108.9319	0.095	16	108.9319	0.009	16	108.9391	0.020	20	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CClHH)(NCS)(H)2	H(CCHN)	N(CCHH)2(SNOO)	C(CClHH)(NCS)(H)2	H(CCHN)	N(CCHH)2(SNOO)	108.9680	0.282	4	108.9680	0.079	4	108.9391	0.020	20	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PHNN)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PHNN)(CH3)	110.4275	0.029	2	110.4275	0.001	2	108.9415	0.737	17	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PNNO)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PNNO)(CH3)	110.1485	0.025	2	110.1485	0.001	2	108.9415	0.737	17	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PCoNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PCoNN)(CCHH)	109.1320	0.000	1	109.1320	0.000	1	108.9415	0.737	17	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PNiNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PNiNN)(CCHH)	108.9320	0.488	3	108.9320	0.238	3	108.9415	0.737	17	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PCoNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PCoNN)(CCHH)	108.5035	0.008	2	108.5035	0.000	2	108.9415	0.737	17	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PNiNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PNiNN)(CCHH)	108.2740	0.274	7	108.2740	0.075	7	108.9415	0.737	17	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	109.2615	0.019	2	109.2615	0.000	2	107.9398	4.069	14	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCHO)(NCS)(H)2	H(CCHN)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	C(CCHO)(NCS)(H)2	H(CCHN)	N(CC[6a]2H)(SC[6a]OO)(CCHH)	109.1530	0.008	2	109.1530	0.000	2	107.9398	4.069	14	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCHO)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCHO)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.5035	0.104	2	108.5035	0.011	2	107.9398	4.069	14	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CC[5]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	108.4280	0.030	2	108.4280	0.001	2	107.9398	4.069	14	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	105.3187	2.031	4	105.3187	4.124	4	107.9398	4.069	14	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CHHO)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHO)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	109.5950	0.017	2	109.5950	0.000	2	107.9398	4.069	14	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(CC[5]HH)(NC[6]S)(H)2	H(CCHN)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NC[6]S)(H)2	H(CCHN)	N(C[6]C[5,6]C[6]H)(SC[6a]OO)(CCHH)	109.1672	0.021	4	109.1672	0.000	4	109.1672	0.000	4	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]2B)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]2B)(CCHH)2	108.7393	0.069	3	108.7393	0.005	3	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]CrP)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]CrP)(CCHH)2	108.7040	0.098	4	108.7040	0.010	4	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]FeC)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]FeC)(CCHH)2	108.8208	0.120	6	108.8208	0.014	6	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]PdO)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]PdO)(CCHH)2	108.9503	0.251	3	108.9503	0.063	3	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]Fe2)(CCHH)2	108.5678	0.365	4	108.5678	0.134	4	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PCoOO)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PCoOO)(CCHH)2	108.9947	0.348	4	108.9947	0.121	4	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PPdNO)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PPdNO)(CCHH)2	109.1548	0.620	6	109.1548	0.385	6	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PZnBN)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PZnBN)(CCHH)2	108.7433	0.316	3	108.7433	0.100	3	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(CH3)	109.4335	0.046	2	109.4335	0.002	2	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PNiNN)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PNiNN)(CCCH)(CCHH)	108.6458	0.190	5	108.6458	0.036	5	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PNiNN)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PNiNN)(CCHH)(CH3)	108.1523	0.133	8	108.1523	0.018	8	108.7403	0.186	48	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Cr)2(CCHH)	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Cr)2(CCHH)	108.1120	0.038	2	108.1120	0.001	2	108.4385	0.047	8	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	C(CH3)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	108.5840	0.096	4	108.5840	0.009	4	108.4385	0.047	8	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)(NPP)(H)2	H(CCHN)	N(PMoOO)2(CCHH)	C(CH3)(NPP)(H)2	H(CCHN)	N(PMoOO)2(CCHH)	108.4740	0.006	2	108.4740	0.000	2	108.4385	0.047	8	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CBrCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CBrCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	109.1110	0.209	4	109.1110	0.044	4	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.2230	0.124	2	108.2230	0.015	2	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.0816	0.296	9	109.0816	0.088	9	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	108.9985	0.070	2	108.9985	0.005	2	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.1920	0.042	2	109.1920	0.002	2	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CH3)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	107.0097	3.045	4	107.0097	9.270	4	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.6910	0.039	4	108.6910	0.001	4	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9163	0.056	6	108.9163	0.003	6	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.1240	0.125	4	109.1240	0.016	4	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.8695	0.116	4	108.8695	0.014	4	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CPtCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	110.3875	0.248	2	110.3875	0.062	2	108.8385	1.175	43	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(CCHH)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	C(CCHH)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	109.1403	0.194	4	109.1403	0.037	4	109.1403	0.037	4	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(CCHH)(NSiC)(H)2	H(CCHN)	N(SiC[5]CC)(CCHH)(CH3)	C(CCHH)(NSiC)(H)2	H(CCHN)	N(SiC[5]CC)(CCHH)(CH3)	108.7140	0.000	1	108.7140	0.000	1	108.7140	0.000	1	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Si-4:C-4:Si-4:	C(CHHN)(NSi2)(H)2	H(CCHN)	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	H(CCHN)	N(SiC[6a]NN)(CCHH)(SiC3)	109.2205	0.040	2	109.2205	0.002	2	109.2205	0.002	2	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[3]C[3]2H)(NCS)(H)2	H(CC[3]HN)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]2H)(NCS)(H)2	H(CC[3]HN)	N(CC[6a]CH)(SC[6a]OO)(CC[3]HH)	109.2570	0.013	2	109.2570	0.000	2	109.2570	0.000	2	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(C[5]C[5,6a]O[5]C)(NSS)(H)2	H(CC[5]HN)	N(SC[6a]OO)2(CC[5]HH)	C(C[5]C[5,6a]O[5]C)(NSS)(H)2	H(CC[5]HN)	N(SC[6a]OO)2(CC[5]HH)	108.0310	0.008	2	108.0310	0.000	2	108.0310	0.000	2	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CC[6a]CH)(CHHN)2	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CC[6a]CH)(CHHN)2	108.7288	0.034	4	108.7288	0.001	4	108.7288	0.001	4	108.7934	0.690	615	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:1:1:	4:	5:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-5:C-4:H-1:	C(CCHH)(NHP)(H)2	H(CCHN)	N(PMnN3)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(CCHN)	N(PMnN3)(CCHH)(H)	109.3240	0.072	3	109.3240	0.005	3	109.3240	0.005	3	109.3240	0.005	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	2:4:3:	C-4:N-3:O-2:H-1:	C-4:	O-2:C-4:C-3:	C(CCHH)(NCO)(OH)(H)	H(CCNO)	N(OC[6a])(CCHO)(CCO)	C(CCHH)(NCO)(OH)(H)	H(CCNO)	N(OC[6a])(CCHO)(CCO)	108.4940	0.000	1	108.4940	0.000	1	108.4940	0.000	1	108.4940	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	3:4:1:	C-4:N-3:C-2:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(NCH)(CC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CH3)(NCH)(CC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.4630	0.000	1	108.4630	0.000	1	108.4630	0.000	1	107.8885	0.660	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	3:4:1:	C-4:N-3:O-2:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(OH)(H)	H(CCNO)	N(CC[5a]O)(CCHO)(H)	C(CHHN)(NCH)(OH)(H)	H(CCNO)	N(CC[5a]O)(CCHO)(H)	107.3140	0.000	1	107.3140	0.000	1	107.3140	0.000	1	107.8885	0.660	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	3:4:3:	C-4:N-3:C-2:H-1:	C-4:	C-3:C-4:N-3:	C(CCCH)(NCN)(CN)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(NCC)	C(CCCH)(NCN)(CN)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(NCC)	107.0090	0.000	1	107.0090	0.000	1	107.0090	0.000	1	107.0090	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	3:4:4:	C-4:N-3:O-2:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(CC[6a]HN)(NC[6a]S)(OC)(H)	H(CCNO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	C(CC[6a]HN)(NC[6a]S)(OC)(H)	H(CCNO)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHO)	109.2010	0.000	1	109.2010	0.000	1	109.2010	0.000	1	109.2010	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(CN)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.7090	0.000	1	107.7090	0.000	1	106.5420	5.633	3	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(CC)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(NCH)(CC)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1060	0.000	1	108.1060	0.000	1	106.5420	5.633	3	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(CH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)(NCH)(CH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	103.8110	0.000	1	103.8110	0.000	1	106.5420	5.633	3	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(OC)(H)	H(CCNO)	N(CCHO)(CNO)(H)	C(CCHH)(NCH)(OC)(H)	H(CCNO)	N(CCHO)(CNO)(H)	108.3185	0.261	2	108.3185	0.068	2	108.9915	0.388	6	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(NCH)(OC)(H)	H(CCNO)	N(CCHO)(COO)(H)	C(CC[6a]HH)(NCH)(OC)(H)	H(CCNO)	N(CCHO)(COO)(H)	109.1820	0.000	1	109.1820	0.000	1	108.9915	0.388	6	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(CCl3)(NCH)(OH)(H)	H(CCNO)	N(CCHO)(CHO)(H)	C(CCl3)(NCH)(OH)(H)	H(CCNO)	N(CCHO)(CHO)(H)	109.8820	0.000	1	109.8820	0.000	1	108.9915	0.388	6	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(OH)(H)	H(CCNO)	N(CCHO)(CCO)(H)	C(CH3)(NCH)(OH)(H)	H(CCNO)	N(CCHO)(CCO)(H)	108.9000	0.000	1	108.9000	0.000	1	108.9915	0.388	6	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:O-2:H-1:	C-4:	C-4:C-3:H-1:	C(CHNO)(NCH)(OH)(H)	H(CCNO)	N(CCHO)(CHO)(H)	C(CHNO)(NCH)(OH)(H)	H(CCNO)	N(CCHO)(CHO)(H)	109.3480	0.000	1	109.3480	0.000	1	108.9915	0.388	6	108.1750	3.151	9	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:3:4:	C-4:N-3:C-2:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(NCC)(CN)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	C(CCHH)(NCC)(CN)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]O)(CCCH)	106.3015	0.189	2	106.3015	0.036	2	106.3015	0.036	2	106.3015	0.036	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:4:1:	Si-4:N-3:C-2:H-1:	C-4:	S-4:C-4:H-1:	C(SiC3)(NHS)(CC)(H)	H(CSiCN)	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	H(CSiCN)	N(SC[6a]OO)(CSiCH)(H)	107.8700	0.000	1	107.8700	0.000	1	107.8700	0.000	1	107.8700	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:2:1:	4:	4:4:3:	C[6]-4:N-3:C-2:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(CC)(H)	H(CC[6]CN)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6]C[6]2H)(NCC)(CC)(H)	H(CC[6]CN)	N(CC[6a]HH)(CC[6]CH)(CNO)	107.0590	0.000	1	107.0590	0.000	1	107.0590	0.000	1	107.0590	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:3:4:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-3:C-4:	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CC[6a]S)(CCCH)	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CC[6a]S)(CCCH)	106.4290	0.000	1	106.4290	0.000	1	106.4290	0.000	1	106.4290	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC3)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC3)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	106.1010	0.000	1	106.1010	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.4890	0.000	1	107.4890	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	108.1835	0.975	2	108.1835	0.951	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	109.1325	0.589	2	109.1325	0.347	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.8888	1.359	10	107.8888	1.847	10	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	108.0358	0.328	5	108.0358	0.107	5	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	109.8200	0.000	1	109.8200	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	107.1120	1.162	4	107.1120	1.350	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.3794	0.921	5	108.3794	0.849	5	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	108.8350	0.000	1	108.8350	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.2569	0.816	10	107.2569	0.666	10	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	107.6050	0.000	1	107.6050	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	107.7825	0.074	2	107.7825	0.006	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[6])(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[6])(CCCH)(H)	108.3345	0.094	2	108.3345	0.009	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.4891	1.024	12	108.4891	1.048	12	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CCO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CCO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.0120	0.000	1	108.0120	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	109.4315	0.631	8	109.4315	0.398	8	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3x6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3x6]O)(CCCH)(H)	109.2740	0.000	1	109.2740	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	108.8653	0.198	3	108.8653	0.039	3	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.2819	1.106	16	108.2819	1.224	16	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	108.0990	0.000	1	108.0990	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	108.4108	0.770	4	108.4108	0.593	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	109.0051	0.974	14	109.0051	0.948	14	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	107.9552	1.242	5	107.9552	1.542	5	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	109.0437	0.953	6	109.0437	0.909	6	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	108.4936	0.463	5	108.4936	0.214	5	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	108.7250	0.153	2	108.7250	0.023	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	109.0440	0.241	3	109.0440	0.058	3	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[5])(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[5])(CCCH)(H)	108.7290	0.000	1	108.7290	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.9213	1.334	23	107.9213	1.780	23	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.4500	0.948	2	107.4500	0.898	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CN[6]O)(CCCH)(H)	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CN[6]O)(CCCH)(H)	108.0640	0.000	1	108.0640	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCOO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCOO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	109.0960	0.000	1	109.0960	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	109.7525	0.023	2	109.7525	0.001	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	109.4900	0.551	4	109.4900	0.304	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.2293	0.820	4	108.2293	0.672	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	107.0540	0.000	1	107.0540	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]H)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]H)(CCCH)(H)	109.8010	0.000	1	109.8010	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.7213	0.382	9	107.7213	0.146	9	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5a]HO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[5a]HO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.3000	0.000	1	107.3000	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.8352	0.509	6	108.8352	0.259	6	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]CH)(COO)(NCH)(H)	H(CCCN)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]CH)(COO)(NCH)(H)	H(CCCN)	N(CC[5,5,6]O)(CCCH)(H)	107.2480	0.000	1	107.2480	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CHH)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CHH)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	108.6920	0.000	1	108.6920	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	108.8780	0.525	2	108.8780	0.275	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.4689	1.181	19	107.4689	1.395	19	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	109.0510	0.000	1	109.0510	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	109.8503	1.166	3	109.8503	1.360	3	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.1426	3.430	5	107.1426	11.765	5	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	110.2567	0.420	3	110.2567	0.177	3	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	107.8913	1.067	3	107.8913	1.139	3	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]C)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]C)(CCCH)(H)	109.6570	0.000	1	109.6570	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.1206	1.202	7	108.1206	1.446	7	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	107.8440	0.830	4	107.8440	0.690	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	108.3440	0.000	1	108.3440	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	108.9670	0.007	2	108.9670	0.000	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	108.1972	0.329	4	108.1972	0.108	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[5])(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[5])(CCCH)(H)	108.5497	1.470	3	108.5497	2.161	3	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]H)(CCCH)(H)	110.0750	0.000	1	110.0750	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.8963	0.934	15	107.8963	0.872	15	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HO)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HO)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.3430	0.096	2	108.3430	0.009	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.8960	0.907	2	108.8960	0.822	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HS)(COS)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HS)(COS)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.5050	0.000	1	108.5050	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	106.7470	0.000	1	106.7470	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[5,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[5,6]O)(CCCH)(H)	107.3110	0.000	1	107.3110	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.3671	1.075	16	107.3671	1.155	16	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	109.5990	0.000	1	109.5990	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	108.5360	1.083	6	108.5360	1.173	6	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.7145	1.687	15	107.7145	2.847	15	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[4,6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[4,6]O)(CCCH)(H)	107.9500	0.794	4	107.9500	0.630	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[4]O)(CCCH)(H)	109.1000	0.000	1	109.1000	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.1326	1.011	5	108.1326	1.022	5	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	107.8682	1.925	6	107.8682	3.704	6	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	108.5632	0.520	4	108.5632	0.270	4	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[5])(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]C[5])(CCCH)(H)	109.0385	0.193	2	109.0385	0.037	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.8117	1.125	23	107.8117	1.266	23	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CHHO)(CNO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.7580	0.983	2	108.7580	0.966	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.3390	0.188	2	107.3390	0.035	2	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.8204	0.527	7	107.8204	0.278	7	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHS)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CHHS)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	109.5530	0.000	1	109.5530	0.000	1	108.1644	1.455	362	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:O-1:	C(CCHH)(CCH)(NCO)(H)	H(CCCN)	N(CC[6a]2)(CCCH)(O)	C(CCHH)(CCH)(NCO)(H)	H(CCCN)	N(CC[6a]2)(CCCH)(O)	109.0640	0.000	1	109.0640	0.000	1	109.4013	0.132	3	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:O-1:	C(CC[6a]HH)(COO)(NCO)(H)	H(CCCN)	N(CC[6a]2)(CCCH)(O)	C(CC[6a]HH)(COO)(NCO)(H)	H(CCCN)	N(CC[6a]2)(CCCH)(O)	109.5700	0.307	2	109.5700	0.094	2	109.4013	0.132	3	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]CN)(NC[6a]H)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]CN)(NC[6a]H)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	106.8580	0.000	1	106.8580	0.000	1	108.8663	1.110	6	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	109.1597	0.549	3	109.1597	0.301	3	108.8663	1.110	6	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(CCCN)	N(C[6a]C[6a]N[6a])(CCCH)(H)	C(CC[6a]HH)(NC[6a]H)(COO)(H)	H(CCCN)	N(C[6a]C[6a]N[6a])(CCCH)(H)	109.4305	0.132	2	109.4305	0.017	2	108.8663	1.110	6	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:N-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)2(H)	H(CCNN)	N(CC[5]O)(CCHN)(H)	C(CCHH)(NCH)2(H)	H(CCNN)	N(CC[5]O)(CCHN)(H)	108.4440	0.000	1	108.4440	0.000	1	108.4440	0.000	1	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C[5]-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	H(CC[5]CN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	H(CC[5]CN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	108.0660	0.000	1	108.0660	0.000	1	108.0660	0.000	1	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C[6]-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(H)	107.2750	0.000	1	107.2750	0.000	1	106.9425	0.221	2	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	C[6]-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(H)	106.6100	0.000	1	106.6100	0.000	1	106.9425	0.221	2	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:1:	P-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(PO3)(CCO)(NCH)(H)	H(CCNP)	N(CC[6a]O)(CCHP)(H)	C(PO3)(CCO)(NCH)(H)	H(CCNP)	N(CC[6a]O)(CCHP)(H)	107.0840	0.000	1	107.0840	0.000	1	107.0840	0.000	1	108.1766	1.448	376	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(COO)	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(COO)	105.0410	0.000	1	105.0410	0.000	1	105.0410	0.000	1	106.0287	4.049	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:N-3:	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CC[5]O)(CCCH)(NHH)	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CC[5]O)(CCCH)(NHH)	108.3440	0.000	1	108.3440	0.000	1	108.3440	0.000	1	106.0287	4.049	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:3:	C[6]-4:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	104.7010	0.000	1	104.7010	0.000	1	104.7010	0.000	1	106.0287	4.049	3	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CCHH)	C(CCHH)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CCHH)	108.1950	0.000	1	108.1950	0.000	1	108.0048	0.467	5	108.0800	0.408	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CC[5]O)(CCCH)(CH3)	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CC[5]O)(CCCH)(CH3)	107.4840	0.000	1	107.4840	0.000	1	108.0048	0.467	5	108.0800	0.408	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CC[5]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CC[5]O)(CCCH)(CH3)	109.1120	0.000	1	109.1120	0.000	1	108.0048	0.467	5	108.0800	0.408	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CH3)	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CH3)	107.6165	0.183	2	107.6165	0.034	2	108.0048	0.467	5	108.0800	0.408	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	3:4:4:	C-4:N-3:C-3:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCCH)	108.4560	0.000	1	108.4560	0.000	1	108.4560	0.000	1	108.0800	0.408	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCCH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.2305	0.490	2	108.2305	0.240	2	108.6124	0.233	5	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[5]HH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[5]HH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.8640	0.000	1	108.8640	0.000	1	108.6124	0.233	5	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[5a]HH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[5a]HH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	109.1900	0.000	1	109.1900	0.000	1	108.6124	0.233	5	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]CH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]CH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.5470	0.000	1	108.5470	0.000	1	108.6124	0.233	5	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]HO)(COO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5]HO)(COO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	106.7830	0.000	1	106.7830	0.000	1	107.5617	0.557	3	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]C)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.2710	0.000	1	108.2710	0.000	1	107.5617	0.557	3	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(COO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HN)(COO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	107.6310	0.000	1	107.6310	0.000	1	107.5617	0.557	3	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:N-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CHHN)(NOO)2(H)	H(CCNN)	N(CCHN)(O)2	C(CHHN)(NOO)2(H)	H(CCNN)	N(CCHN)(O)2	109.7820	0.011	2	109.7820	0.000	2	109.7820	0.000	2	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]2H)(COO)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(COO)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	108.8155	0.104	2	108.8155	0.011	2	108.8155	0.011	2	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(NOO)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(O)2	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(NOO)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(O)2	106.9620	0.000	1	106.9620	0.000	1	106.9620	0.000	1	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:1:1:	C[6]-4:C[6]-3:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(NOO)(H)	H(CC[6]2N)	N(CC[6]2H)(O)2	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(NOO)(H)	H(CC[6]2N)	N(CC[6]2H)(O)2	107.9690	0.000	1	107.9690	0.000	1	107.9690	0.000	1	108.4195	0.831	14	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CAsHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CAsHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.8770	0.000	1	108.8770	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CBrHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CBrHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.0950	0.000	1	108.0950	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CC3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.7445	0.019	2	107.7445	0.000	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.5630	0.942	3	107.5630	0.888	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.3275	0.661	2	108.3275	0.437	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.4267	0.219	3	106.4267	0.048	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CCO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.0530	0.000	1	109.0530	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	107.2090	0.433	2	107.2090	0.187	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8460	1.316	50	107.8460	1.731	50	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.3680	0.008	2	107.3680	0.000	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.3422	0.963	13	108.3422	0.927	13	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8562	1.026	96	107.8562	1.052	96	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	108.4680	0.000	1	108.4680	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.5200	0.000	1	107.5200	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.6790	0.000	1	108.6790	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.1860	0.000	1	107.1860	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCC)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CCC)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.5917	0.167	3	107.5917	0.028	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.3590	0.662	4	108.3590	0.438	4	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.3635	0.382	6	108.3635	0.146	6	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CCO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4460	0.000	1	108.4460	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.2160	0.000	1	109.2160	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8447	0.994	115	107.8447	0.988	115	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.2176	1.090	41	108.2176	1.187	41	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.3749	1.326	98	108.3749	1.758	98	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCS)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCS)(H)	108.3740	0.408	4	108.3740	0.166	4	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CHO)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CHO)(H)	108.5830	0.000	1	108.5830	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	108.5752	0.780	9	108.5752	0.609	9	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.4107	0.618	6	108.4107	0.382	6	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.4466	0.901	18	107.4466	0.812	18	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(COS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.7245	0.289	2	107.7245	0.084	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHI)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHI)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4060	0.000	1	108.4060	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHO)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.8680	0.000	1	106.8680	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.5778	1.109	6	107.5778	1.231	6	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.2370	0.000	1	108.2370	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.7911	1.388	8	107.7911	1.927	8	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.2157	0.175	4	108.2157	0.031	4	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5,6]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.0940	0.000	1	109.0940	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.1580	0.000	1	107.1580	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.0490	0.000	1	108.0490	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.2323	1.166	3	108.2323	1.359	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[5a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4860	2.260	2	108.4860	5.107	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.1325	0.097	2	109.1325	0.009	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCH)(H)	108.2175	0.862	2	108.2175	0.743	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1285	0.879	22	108.1285	0.773	22	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.9250	0.000	1	108.9250	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.5140	0.000	1	107.5140	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.0823	0.708	3	108.0823	0.501	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.0260	0.000	1	108.0260	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]2H)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]2H)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.9100	0.000	1	108.9100	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]2H)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.6155	0.303	2	108.6155	0.092	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]2H)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]2H)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.3200	0.000	1	108.3200	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.3580	0.000	1	109.3580	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]CH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1110	0.000	1	108.1110	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8184	0.552	8	107.8184	0.304	8	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.9238	1.342	64	107.9238	1.800	64	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.6765	0.291	2	108.6765	0.084	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.1410	0.000	1	108.1410	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.6673	1.442	52	108.6673	2.079	52	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.3011	0.755	7	109.3011	0.570	7	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CN[5]O)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.6987	1.488	3	109.6987	2.214	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	107.9755	1.312	2	107.9755	1.721	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1433	0.931	101	108.1433	0.867	101	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.1106	0.729	7	108.1106	0.532	7	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.4542	0.803	6	108.4542	0.644	6	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.2128	1.395	22	108.2128	1.946	22	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CPdN)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CPdN)(H)	108.8000	0.591	2	108.8000	0.349	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HN)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.6055	1.238	2	108.6055	1.533	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4330	0.000	1	108.4330	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.8720	0.000	1	108.8720	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.6360	0.000	1	108.6360	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.9590	0.000	1	107.9590	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)(CHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	100.3560	0.000	1	100.3560	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CH3)(CHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.8420	0.000	1	108.8420	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CH3)(CHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1150	0.000	1	108.1150	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.6892	1.805	57	107.6892	3.258	57	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.5586	0.810	44	108.5586	0.656	44	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.6051	1.021	76	108.6051	1.042	76	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.0970	0.437	2	108.0970	0.191	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.1590	0.000	1	108.1590	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4307	0.194	3	108.4307	0.038	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CSS)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CSS)(H)	108.8843	0.171	3	108.8843	0.029	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHI)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHI)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.7070	0.000	1	106.7070	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHO)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.6240	0.000	1	107.6240	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.1186	1.164	5	107.1186	1.356	5	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHO)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.8899	0.623	12	108.8899	0.388	12	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	109.0060	0.000	1	109.0060	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.8983	1.205	18	108.8983	1.452	18	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHO)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.9560	0.000	1	108.9560	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHS)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.0544	1.175	10	108.0544	1.380	10	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHS)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.7094	0.784	22	107.7094	0.614	22	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHS)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHS)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.2327	0.824	3	107.2327	0.679	3	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1170	0.000	1	108.1170	0.000	1	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CSeCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CSeCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.0865	0.356	2	108.0865	0.127	2	108.1377	1.410	1105	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	110.4060	0.000	1	110.4060	0.000	1	109.0855	3.487	2	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CC[6a]ClH)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	107.7650	0.000	1	107.7650	0.000	1	109.0855	3.487	2	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:N-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)2(H)	H(CCNN)	N(CCHN)(CNO)(H)	C(CCHH)(NCH)2(H)	H(CCNN)	N(CCHN)(CNO)(H)	108.4470	0.000	1	108.4470	0.000	1	108.4470	0.000	1	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[3]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3]C[3]2H)(COO)(NCH)(H)	H(CC[3]CN)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]2H)(COO)(NCH)(H)	H(CC[3]CN)	N(CC[3]CH)(COO)(H)	108.7265	0.857	4	108.7265	0.734	4	108.7265	0.734	4	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5,6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[5,6]C[6a]N)	N(CC[5,6]C[6a]H)(COO)(H)	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[5,6]C[6a]N)	N(CC[5,6]C[6a]H)(COO)(H)	107.5780	0.000	1	107.5780	0.000	1	107.5780	0.000	1	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	108.5300	0.000	2	108.5300	0.000	2	108.1953	0.289	4	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	107.8605	0.647	2	107.8605	0.419	2	108.1953	0.289	4	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	107.6330	0.000	1	107.6330	0.000	1	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CCO)(H)	107.9410	0.055	2	107.9410	0.003	2	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	106.8340	0.000	1	106.8340	0.000	1	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	108.1720	0.292	3	108.1720	0.085	3	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CCO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CCO)(H)	107.2810	0.000	1	107.2810	0.000	1	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	107.9930	0.000	1	107.9930	0.000	1	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	107.4300	0.000	1	107.4300	0.000	1	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	107.6010	0.281	2	107.6010	0.079	2	107.7309	0.194	12	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	106.3590	0.000	1	106.3590	0.000	1	108.0515	5.729	2	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	109.7440	0.000	1	109.7440	0.000	1	108.0515	5.729	2	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	106.9290	0.351	2	106.9290	0.123	2	106.9290	0.123	2	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	109.1370	0.000	1	109.1370	0.000	1	109.2433	0.317	4	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(CNS)(H)	109.2787	0.684	3	109.2787	0.467	3	109.2433	0.317	4	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[4a]-3:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NC[4a]H)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NC[4a]H)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	108.4610	0.000	1	108.4610	0.000	1	108.4610	0.000	1	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(C[6a]C[6a]2)(H)	108.5490	0.594	2	108.5490	0.353	2	108.5490	0.353	2	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	107.6163	0.899	4	107.6163	0.808	4	107.7250	0.475	7	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	107.4190	0.000	1	107.4190	0.000	1	107.7250	0.475	7	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CC[6a]O)(H)	108.0320	0.000	1	108.0320	0.000	1	107.7250	0.475	7	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CHO)(H)	108.1590	0.000	1	108.1590	0.000	1	107.7250	0.475	7	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:1:	C[6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(COO)(H)	107.4670	0.000	1	107.4670	0.000	1	107.4670	0.000	1	108.1367	1.386	1148	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:2:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:N-2:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]N)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(NC[5])	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]N)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(NC[5])	106.3100	0.000	1	106.3100	0.000	1	106.3100	0.000	1	106.3100	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CCCH)(CCN)(NCC)(H)	H(CCCN)	N(CCCH)(CCH)(CCO)	C(CCCH)(CCN)(NCC)(H)	H(CCCN)	N(CCCH)(CCH)(CCO)	104.2820	0.000	1	104.2820	0.000	1	105.7144	2.383	5	105.8887	1.767	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCO)(COO)	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCO)(COO)	105.3473	0.574	3	105.3473	0.329	3	105.7144	2.383	5	105.8887	1.767	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CC[5a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCH)(COO)	C(CC[5a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCH)(COO)	108.2480	0.000	1	108.2480	0.000	1	105.7144	2.383	5	105.8887	1.767	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:N-3:	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CCCH)(COO)(NCH)	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CCCH)(COO)(NCH)	106.3245	0.732	2	106.3245	0.536	2	106.3245	0.536	2	105.8887	1.767	7	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-3:C-4:	C(CH3)(CCH)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CC[5]H)(CCCH)	C(CH3)(CCH)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CC[5]H)(CCCH)	107.0540	0.000	1	107.0540	0.000	1	107.0540	0.000	1	106.2843	0.470	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:3:4:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[6]C[6]2C)(CNO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CC[6a]O)(CCHH)	106.0277	0.557	3	106.0277	0.310	3	106.0277	0.310	3	106.2843	0.470	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	106.2100	0.000	1	106.2100	0.000	1	107.2600	2.205	2	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	108.3100	0.000	1	108.3100	0.000	1	107.2600	2.205	2	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)(COO)(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	108.5562	0.489	9	108.5562	0.239	9	108.5562	0.239	9	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CC3)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CC3)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	107.9130	0.000	1	107.9130	0.000	1	107.8047	0.013	3	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCCH)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SNOO)(H)	107.8180	0.000	1	107.8180	0.000	1	107.8047	0.013	3	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SO3)(H)	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SO3)(H)	107.6830	0.000	1	107.6830	0.000	1	107.8047	0.013	3	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CCHH)(COO)(NHP)(H)	H(CCCN)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	H(CCCN)	N(PRhOO)(CCCH)(H)	109.7090	0.000	1	109.7090	0.000	1	109.7090	0.000	1	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.8360	0.648	4	107.8360	0.420	4	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCO)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.5370	0.000	1	108.5370	0.000	1	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.0155	0.759	4	108.0155	0.576	4	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.9210	0.000	1	108.9210	0.000	1	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CClCC)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CClCC)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.8120	0.000	1	108.8120	0.000	1	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.9565	0.712	2	106.9565	0.507	2	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CH3)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.9753	0.099	3	108.9753	0.010	3	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CHHO)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.5180	0.000	1	108.5180	0.000	1	108.1784	0.636	17	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C[6a]-3:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PN3)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PN3)(H)	109.0750	1.599	2	109.0750	2.558	2	109.0750	2.558	2	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C[3]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CC3)(H)	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CC3)(H)	107.0010	0.000	1	107.0010	0.000	1	107.0010	0.000	1	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	109.4460	0.000	1	109.4460	0.000	1	109.4460	0.000	1	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:P[5]-4:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(P[5]N[5]2O)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(P[5]N[5]2O)(H)	106.7910	0.000	1	106.7910	0.000	1	106.7910	0.000	1	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	106.4120	0.000	1	106.4120	0.000	1	106.9664	0.062	9	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	107.0358	0.147	8	107.0358	0.022	8	106.9664	0.062	9	107.9950	0.918	46	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:2:	C[6]-4:C-3:N-3:H-1:	C-4:	S-4:C-4:S-2:	C(C[6]C[6]2H)(CCH)(NSS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(SN)	106.4325	2.606	2	106.4325	6.790	2	106.4325	6.790	2	106.4325	6.790	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CC3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	106.7140	0.000	1	106.7140	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	106.3510	0.000	1	106.3510	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CHO)	C(CC3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CHO)	106.2230	0.000	1	106.2230	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(CCH)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CCCH)(CCH)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	107.0440	0.000	1	107.0440	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	108.2547	0.351	3	108.2547	0.123	3	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CHO)	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CHO)	107.7177	0.826	3	107.7177	0.682	3	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)2(CNO)	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)2(CNO)	105.4345	0.124	2	105.4345	0.015	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	106.9365	0.286	2	106.9365	0.082	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	106.1173	0.285	3	106.1173	0.081	3	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CCHH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	108.4140	0.000	1	108.4140	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CCHH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	108.2392	0.215	5	108.2392	0.046	5	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	107.5495	1.064	2	107.5495	1.133	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[5a]HH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(CCO)	C(CC[5a]HH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(CCO)	103.9410	0.000	1	103.9410	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]CC)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC[6a]CC)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	106.8730	0.000	1	106.8730	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	106.9760	0.000	1	106.9760	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	108.0120	0.011	2	108.0120	0.000	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CHO)	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CHO)	107.0955	0.907	2	107.0955	0.823	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(COO)	106.5095	0.282	2	106.5095	0.080	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CC[6]CH)(CCCH)(CCO)	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CC[6]CH)(CCCH)(CCO)	105.4130	0.000	1	105.4130	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(CN[5]O)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(CN[5]O)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	109.1910	1.771	2	109.1910	3.135	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	107.5750	0.000	1	107.5750	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(COO)	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(COO)	107.0465	1.633	2	107.0465	2.666	2	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HH)(COS)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC[6a]HH)(COS)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	107.9730	0.000	1	107.9730	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(CCH)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CH3)(CCH)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	107.6330	0.000	1	107.6330	0.000	1	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	107.2880	0.289	3	107.2880	0.084	3	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	106.6440	2.134	3	106.6440	4.554	3	107.2071	1.455	48	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2C)(CNO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CCHH)(CCO)	106.4150	0.300	2	106.4150	0.090	2	106.8057	0.503	3	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2H)(CNO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CCCH)(CCO)	107.5870	0.000	1	107.5870	0.000	1	106.8057	0.503	3	107.1835	1.397	51	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(CC[6a]HH)(COO)(NCS)(H)	H(CCCN)	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	H(CCCN)	N(CCCH)(CCHH)(SCOO)	107.1740	0.000	1	107.1740	0.000	1	107.1740	0.000	1	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(CC[6a]HO)(CCH)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HO)(CCH)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	105.5940	0.000	1	105.5940	0.000	1	105.5940	0.000	1	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(CHH)(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	120.2250	0.000	1	120.2250	0.000	1	120.2250	0.000	1	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	107.1950	0.000	1	107.1950	0.000	1	107.1936	0.292	7	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)2	C(CCHH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)2	106.4760	0.092	2	106.4760	0.008	2	107.1936	0.292	7	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CCHO)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHO)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	107.7070	0.215	2	107.7070	0.046	2	107.1936	0.292	7	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CH3)	C(CC[6a]BrH)(CC[6a]O)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CH3)	107.2300	0.000	1	107.2300	0.000	1	107.1936	0.292	7	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	107.5640	0.000	1	107.5640	0.000	1	107.1936	0.292	7	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(CCHH)	105.8120	0.000	1	105.8120	0.000	1	105.8120	0.000	1	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:3:1:	4:	4:4:4:	C[6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	106.8910	0.000	1	106.8910	0.000	1	106.8910	0.000	1	108.0042	15.295	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:3:4:	C-4:N-3:C-4:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(CC[4]HH)(NC[6a]C)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	C(CC[4]HH)(NC[6a]C)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]O)(CCCH)	107.5100	0.000	1	107.5100	0.000	1	107.5100	0.000	1	107.5100	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C-4:N-3:C-4:H-1:	C-4:	C[3]-3:C-4:H-1:	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	H(CCCN)	N(C[3]C[3]2)(CCCH)(H)	C(CC[6a]HH)(NC[3]H)(CHHO)(H)	H(CCCN)	N(C[3]C[3]2)(CCCH)(H)	108.4340	0.000	2	108.4340	0.000	2	108.4340	0.000	2	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C-4:N-3:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(CN[5]HH)(NC[5]H)(CH3)(H)	H(CCCN)	N(C[5]C[5,6a]C[5])(CCCH)(H)	C(CN[5]HH)(NC[5]H)(CH3)(H)	H(CCCN)	N(C[5]C[5,6a]C[5])(CCCH)(H)	108.2890	0.000	1	108.2890	0.000	1	108.2890	0.000	1	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C-4:N-3:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(CC[6a]HO)(NC[6]H)(CH3)(H)	H(CCCN)	N(C[6]C[6]2)(CCCH)(H)	C(CC[6a]HO)(NC[6]H)(CH3)(H)	H(CCCN)	N(C[6]C[6]2)(CCCH)(H)	107.4965	0.462	2	107.4965	0.213	2	107.4965	0.213	2	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C-4:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(CC[6a]HN)(NC[6a]H)(CF3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	106.7120	0.000	1	106.7120	0.000	1	106.7120	0.000	1	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C-4:N-3:P-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(CCNP)	N(C[6a]C[6a]2)(CCHP)(H)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(CCNP)	N(C[6a]C[6a]2)(CCHP)(H)	108.3200	0.168	2	108.3200	0.028	2	108.3200	0.028	2	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C[5]-4:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	H(CC[5]CN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	H(CC[5]CN)	N(C[6a]C[6a]2)(CC[5]CH)(H)	107.8280	0.000	1	107.8280	0.000	1	107.8280	0.000	1	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:1:	C[6]-4:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(H)	107.4050	0.000	1	107.4050	0.000	1	107.4050	0.000	1	107.8735	0.366	10	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:3:	C-4:N-3:C-4:H-1:	C-4:	N[5]-3:C-4:C-3:	C(CC[6a]CH)(NN[5]C)(CH3)(H)	H(CCCN)	N(N[5]C[5]2)(CCCH)(CCO)	C(CC[6a]CH)(NN[5]C)(CH3)(H)	H(CCCN)	N(N[5]C[5]2)(CCCH)(CCO)	107.2220	0.000	1	107.2220	0.000	1	107.2220	0.000	1	107.1230	0.020	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:3:	C[6]-4:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(CCH)	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	H(CC[6]CN)	N(C[6a]C[6a]2)(CC[6]CH)(CCH)	107.0240	0.000	1	107.0240	0.000	1	107.0240	0.000	1	107.1230	0.020	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	3:4:4:	C[6]-4:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	H(CC[6]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	H(CC[6]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	105.5670	0.000	1	105.5670	0.000	1	105.5670	0.000	1	105.5670	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	4:4:1:	C-4:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:H-1:	C(CC[6a]CH)(NC[5]H)(CF3)(H)	H(CCCN)	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	C(CC[6a]CH)(NC[5]H)(CF3)(H)	H(CCCN)	N(C[5]C[5,6a]C[5]C)(CCCH)(H)	108.1440	0.000	1	108.1440	0.000	1	108.1440	0.000	1	108.1440	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:3:4:1:	4:	4:4:4:	C-4:N-3:C-4:H-1:	C-4:	C[6]-4:S-4:C-4:	C(CC[6]HH)(NC[6]S)(CH3)(H)	H(CCCN)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	C(CC[6]HH)(NC[6]S)(CH3)(H)	H(CCCN)	N(C[6]N[5a,6]C[6]H)(SC[6a]OO)(CCCH)	105.6560	0.000	1	105.6560	0.000	1	105.6560	0.000	1	105.6560	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	2:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-2:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[6])(CCCH)2	106.3840	0.048	2	106.3840	0.002	2	106.3840	0.002	2	106.3840	0.002	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:3:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:P-3:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2)(PC[6a]N)(CCCH)	106.9950	0.013	2	106.9950	0.000	2	106.9950	0.000	2	106.9950	0.000	2	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:H-1:	C(CH3)2(NBH)(H)	H(CCCN)	N(BC[5]N)(CCCH)(H)	C(CH3)2(NBH)(H)	H(CCCN)	N(BC[5]N)(CCCH)(H)	108.2020	0.000	1	108.2020	0.000	1	108.2020	0.000	1	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CBrHH)(CCCH)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CBrHH)(CCCH)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	108.3790	0.000	1	108.3790	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CC[4,6]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CC[4,6]O)(CCCH)(H)	107.1870	0.107	2	107.1870	0.012	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]C)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]C)(CCCH)(H)	108.0550	0.000	1	108.0550	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.3755	0.326	2	107.3755	0.106	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CC3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CC3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	106.0245	0.237	2	106.0245	0.056	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.2000	0.000	1	107.2000	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.6333	0.411	3	107.6333	0.169	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.5280	0.000	1	108.5280	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.7680	0.000	1	107.7680	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	107.9935	0.243	2	107.9935	0.059	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.5110	0.000	1	107.5110	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)2(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.0530	0.000	1	107.0530	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)2(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)2(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	106.7968	0.468	4	106.7968	0.219	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CC3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CC3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.9740	0.000	1	107.9740	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CF3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CF3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	108.4085	0.527	4	108.4085	0.278	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	109.6630	0.000	1	109.6630	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.4760	0.000	1	108.4760	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.1075	0.409	2	108.1075	0.168	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)2(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCHH)2(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.3935	0.424	4	108.3935	0.180	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHN)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CCHN)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	107.9360	0.000	1	107.9360	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[5]HH)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[5]HH)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.4850	0.000	1	107.4850	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]2O)(CCHH)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[6a]2O)(CCHH)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	108.4340	0.691	3	108.4340	0.477	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CC3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	106.9810	0.000	1	106.9810	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CCCO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CCCO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	107.4290	0.000	1	107.4290	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CCHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.8075	0.649	4	107.8075	0.421	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CClHH)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	C(CC[6a]HH)(CClHH)(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]O)(CCCH)(H)	109.0090	0.052	3	109.0090	0.003	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5,5,6]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[5,5,6]O)(CCCH)(H)	107.9200	0.000	1	107.9200	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	108.7273	0.515	3	108.7273	0.265	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.3135	0.241	2	108.3135	0.058	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HN)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.0320	0.000	1	108.0320	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HO)(CC3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CC3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	106.1840	0.000	1	106.1840	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]H)(CCCH)(H)	108.7253	0.703	4	108.7253	0.494	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HO)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.7250	0.000	1	108.7250	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CClHH)(CCCH)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CClHH)(CCCH)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.1240	0.000	1	107.1240	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3,4,5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3,4,5]O)(CCCH)(H)	108.5118	0.270	4	108.5118	0.073	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	108.2495	0.112	2	108.2495	0.013	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	108.7410	0.336	3	108.7410	0.113	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3x3,4,3x5,14x6]N)(CCCH)(H)	108.9223	0.203	3	108.9223	0.041	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	107.7835	1.015	4	107.7835	1.031	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5a]O)(CCCH)(H)	108.3795	0.581	4	108.3795	0.337	4	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5x3,5x5,20x6]N)(CCCH)(H)	109.0155	0.237	12	109.0155	0.056	12	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)(H)	108.3177	0.083	3	108.3177	0.007	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	108.3710	0.300	3	108.3710	0.090	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]C)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]C)(CCCH)(H)	107.9595	2.280	2	107.9595	5.200	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(H)	108.5034	0.777	8	108.5034	0.603	8	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.2656	0.450	5	108.2656	0.203	5	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CN[5a]N)(CCCH)(H)	108.0360	0.149	3	108.0360	0.022	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(CC3)(NCH)(H)	H(CCCN)	N(CN[5]Pd)(CCCH)(H)	C(CHHO)(CC3)(NCH)(H)	H(CCCN)	N(CN[5]Pd)(CCCH)(H)	107.7560	0.344	2	107.7560	0.118	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6]O)(CCCH)(H)	107.5330	0.000	1	107.5330	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(H)	108.8910	0.000	1	108.8910	0.000	1	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.0617	0.944	3	108.0617	0.892	3	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]CH)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CN[5]CH)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	108.1325	0.028	2	108.1325	0.001	2	108.1920	0.625	128	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:O-1:	C(CCCH)(CCHH)(NCO)(H)	H(CCCN)	N(CC[5]H)(CCCH)(O)	C(CCCH)(CCHH)(NCO)(H)	H(CCCN)	N(CC[5]H)(CCCH)(O)	108.0130	0.000	1	108.0130	0.000	1	108.0130	0.000	1	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:P-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(PO3)(NCH)(H)	H(CCNP)	N(CC[6a]O)(CCHP)(H)	C(CH3)(PO3)(NCH)(H)	H(CCNP)	N(CC[6a]O)(CCHP)(H)	108.1560	0.000	1	108.1560	0.000	1	108.1560	0.000	1	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:1:	C[3]-4:C[3]-4:N-3:H-1:	C-4:	C[5]-3:C-4:H-1:	C(C[3]C[3]2H)2(NC[5]H)(H)	H(CC[3]2N)	N(C[5]N[5]O[5])(CC[3]2H)(H)	C(C[3]C[3]2H)2(NC[5]H)(H)	H(CC[3]2N)	N(C[5]N[5]O[5])(CC[3]2H)(H)	107.8390	0.000	1	107.8390	0.000	1	107.8390	0.000	1	108.1877	0.607	132	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:S-2:	C(CH3)2(NCS)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(SFe)	C(CH3)2(NCS)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(SFe)	107.7910	0.000	1	107.7910	0.000	1	107.7910	0.000	1	107.7910	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CCH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CCH)	107.0690	0.000	1	107.0690	0.000	1	105.1478	5.160	5	105.4138	4.553	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CNN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CNN)	107.1030	0.000	1	107.1030	0.000	1	105.1478	5.160	5	105.4138	4.553	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CNO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CNO)	102.3050	0.000	1	102.3050	0.000	1	105.1478	5.160	5	105.4138	4.553	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]S)(CCCH)(CCH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]S)(CCCH)(CCH)	104.6310	2.124	2	104.6310	4.512	2	105.1478	5.160	5	105.4138	4.553	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:3:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2)(CCCH)(CNN)	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2)(CCCH)(CNN)	106.7440	0.000	1	106.7440	0.000	1	106.7440	0.000	1	105.4138	4.553	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[3x3,4,3x5,14x6]C[5])(CCCH)2	104.0954	4.563	8	104.0954	20.824	8	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]Cl)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]Cl)(CCCH)2	106.4817	0.528	6	106.4817	0.279	6	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]N)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]N)(CCCH)2	106.0818	0.499	6	106.0818	0.249	6	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5a]2)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5a]2)(CCCH)2	106.3645	0.766	2	106.3645	0.586	2	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6]Cl)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6]Cl)(CCCH)2	106.6315	0.959	4	106.6315	0.920	4	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6a]Cl)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6a]Cl)(CCCH)2	106.5920	0.438	4	106.5920	0.192	4	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6a]H)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6a]H)(CCCH)2	107.1703	0.025	4	107.1703	0.001	4	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-3:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BClFe)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BClFe)(CCCH)2	106.2925	0.569	2	106.2925	0.324	2	105.9732	5.485	36	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)2	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)2	107.1310	0.000	1	107.1310	0.000	1	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CCHH)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)2	C(CCHH)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)2	106.9860	0.000	1	106.9860	0.000	1	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[3]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[3]O)(CCCH)(CH3)	106.9883	0.730	3	106.9883	0.533	3	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CH3)	107.5690	0.000	1	107.5690	0.000	1	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[3]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[3]O)(CCCH)2	107.0090	0.521	8	107.0090	0.272	8	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[3x4,3x6]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[3x4,3x6]O)(CCCH)2	106.8007	0.346	24	106.8007	0.120	24	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5,5,6]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5,5,6]O)(CCCH)2	106.9130	0.803	2	106.9130	0.645	2	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5]O)(CCCH)2	106.7586	0.529	10	106.7586	0.280	10	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5]S)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5]S)(CCCH)2	106.5275	1.257	2	106.5275	1.579	2	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5a]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5a]O)(CCCH)2	106.7175	0.465	2	106.7175	0.216	2	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5a]S)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5a]S)(CCCH)2	106.4330	0.786	2	106.4330	0.618	2	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6,6]O)(CCCH)2	106.8130	0.382	2	106.8130	0.146	2	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6]N)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6]N)(CCCH)2	106.9345	0.588	6	106.9345	0.346	6	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6]O)(CCCH)2	107.2436	1.127	8	107.2436	1.270	8	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(CH3)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(CH3)	107.1991	0.302	10	107.1991	0.091	10	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]N)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]N)(CCCH)2	106.4392	0.690	12	106.4392	0.477	12	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)2	106.6187	0.920	159	106.6187	0.846	159	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CN[6]H)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CN[6]H)(CCCH)2	107.2280	0.544	2	107.2280	0.296	2	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CCHH)	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(CCHH)	106.9530	0.000	1	106.9530	0.000	1	106.7146	0.676	256	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]Cl)(CCCH)2	106.9440	0.163	2	106.9440	0.026	2	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	106.5385	0.080	2	106.5385	0.006	2	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6]N)(CCCH)2	105.9990	0.780	4	105.9990	0.608	4	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2)(CAlNN)(CCCH)	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2)(CAlNN)(CCCH)	105.5170	0.000	1	105.5170	0.000	1	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]C)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]C)(CCCH)2	106.8710	0.714	2	106.8710	0.510	2	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]N)(CCCH)(CH3)	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]N)(CCCH)(CH3)	107.5100	0.000	1	107.5100	0.000	1	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]N)(CCCH)2	106.9167	0.179	3	106.9167	0.032	3	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]P)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]P)(CCCH)2	106.9873	0.063	4	106.9873	0.004	4	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[5]N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[5]N)(CCCH)2	106.8310	0.226	4	106.8310	0.051	4	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[6]Cl)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[6]Cl)(CCCH)2	106.9500	0.088	2	106.9500	0.008	2	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PP[3]N)(CCCH)2	106.7818	0.135	4	106.7818	0.018	4	106.7166	0.271	29	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	107.2340	0.000	1	107.2340	0.000	1	107.2340	0.000	1	106.6335	1.215	322	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CHHN)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CHHN)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	109.1410	0.000	1	109.1410	0.000	1	109.1410	0.000	1	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CCCH)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CCCH)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.0633	0.503	3	109.0633	0.253	3	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CCCH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CCCH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.8310	0.000	1	108.8310	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CCCH)2(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CCCH)2(NOO)(H)	H(CCCN)	N(CCCH)(O)2	107.9450	0.000	1	107.9450	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CCHH)(CCHN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CCHH)(CCHN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	107.5060	0.000	1	107.5060	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CCHO)(CHOO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CCHO)(CHOO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.7050	0.000	1	108.7050	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CCOP)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CCOP)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.1830	0.000	1	108.1830	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]CH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5]CH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.1910	0.000	1	109.1910	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]HN)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5]HN)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.3095	0.185	2	108.3095	0.034	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5]HO)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5]HO)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.3490	0.000	1	108.3490	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]CH)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5a]CH)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.3010	0.000	1	109.3010	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]CH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5a]CH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.1720	0.000	1	109.1720	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5a]C[6a]H)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.7480	0.000	1	108.7480	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]HH)(CC3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5a]HH)(CC3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.1670	0.000	1	108.1670	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[5a]HH)(CC[6a]HN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.9280	0.000	1	109.9280	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6]HH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6]HH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.2955	0.097	2	108.2955	0.009	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]CH)(CC[6a]HN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.1100	0.236	2	108.1100	0.056	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]CH)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.1464	0.454	5	109.1464	0.206	5	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]CO)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]CO)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.8640	0.000	1	108.8640	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]C[5]H)(CCHH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.2353	0.183	3	109.2353	0.034	3	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[5]H)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]C[5]H)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.9940	0.000	1	108.9940	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[6]H)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]C[6]H)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.6983	0.354	4	109.6983	0.125	4	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]C[6]H)(CHHO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]C[6]H)(CHHO)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.4510	0.956	2	108.4510	0.914	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HH)(CCCN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HH)(CCCN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	107.3840	0.000	1	107.3840	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HH)(CC[6a]HN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.4520	0.000	1	109.4520	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HH)(CHHN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HH)(CHHN)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.7640	0.000	1	108.7640	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6]HH)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.6260	0.000	1	109.6260	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HN)(CC[6a]HS)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	107.6440	0.686	3	107.6440	0.471	3	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HN)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HN)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	107.8825	1.433	2	107.8825	2.054	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HO)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HO)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	108.5830	0.406	2	108.5830	0.165	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CC[6a]HS)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CC[6a]HS)(CH3)(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.4400	0.000	1	109.4400	0.000	1	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(CHHO)2(NOO)(H)	H(CCCN)	N(CCCH)(O)2	C(CHHO)2(NOO)(H)	H(CCCN)	N(CCCH)(O)2	109.7015	0.903	2	109.7015	0.815	2	108.7759	0.594	51	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[3]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	H(CC[3]CN)	N(CC[3]CH)(O)2	C(C[3]C[3]2N)(CC[6a]CH)(NOO)(H)	H(CC[3]CN)	N(CC[3]CH)(O)2	106.3450	0.163	2	106.3450	0.026	2	106.3450	0.026	2	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	107.4980	0.000	1	107.4980	0.000	1	107.9390	0.533	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	107.6570	0.000	1	107.6570	0.000	1	107.9390	0.533	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	C(C[5]C[5,6a]C[5]N)(CH3)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	107.5710	0.000	1	107.5710	0.000	1	107.9390	0.533	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[5]C[5]2H)(CCHH)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	C(C[5]C[5]2H)(CCHH)(NOO)(H)	H(CC[5]CN)	N(CC[5]CH)(O)2	109.0300	0.000	1	109.0300	0.000	1	107.9390	0.533	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	H(CC[6]CN)	N(CC[6]CH)(O)2	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	H(CC[6]CN)	N(CC[6]CH)(O)2	108.8640	0.000	1	108.8640	0.000	1	107.8552	0.586	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	H(CC[6]CN)	N(CC[6]CH)(O)2	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	H(CC[6]CN)	N(CC[6]CH)(O)2	107.2925	0.308	2	107.2925	0.095	2	107.8552	0.586	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:1:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:O-1:O-1:	C(C[6]C[6]2H)(CCHH)(NOO)(H)	H(CC[6]CN)	N(CC[6]CH)(O)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	H(CC[6]CN)	N(CC[6]CH)(O)2	107.9720	0.000	1	107.9720	0.000	1	107.8552	0.586	4	108.5900	0.805	62	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:2:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:N-2:H-1:	C(CH3)2(NHN)(H)	H(CCCN)	N(CCCH)(NC)(H)	C(CH3)2(NHN)(H)	H(CCCN)	N(CCCH)(NC)(H)	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	109.3720	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CBrCH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CBrCH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.2160	0.000	1	107.2160	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.3560	0.784	3	107.3560	0.615	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	107.6407	0.320	4	107.6407	0.102	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.2063	1.260	10	107.2063	1.587	10	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.6249	0.449	11	107.6249	0.202	11	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	105.2560	0.000	1	105.2560	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.8120	0.783	4	106.8120	0.613	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCHS)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CCHS)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	106.5790	0.000	1	106.5790	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CCHS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CCHS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.3500	0.000	1	107.3500	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CCCH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	107.5540	0.000	1	107.5540	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.2390	0.000	1	107.2390	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.3520	0.625	2	108.3520	0.391	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	106.4410	0.000	1	106.4410	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.7040	0.205	3	107.7040	0.042	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	108.0910	0.000	1	108.0910	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.6055	0.903	4	107.6055	0.816	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.1760	0.000	1	107.1760	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCCH)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	106.8508	0.496	9	106.8508	0.246	9	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)2(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)2(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.8330	0.479	6	106.8330	0.229	6	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCFF)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCFF)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1110	0.000	1	108.1110	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1030	0.000	1	108.1030	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CCHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.8330	0.000	1	107.8330	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.9630	0.000	1	107.9630	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4270	0.916	2	108.4270	0.840	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CF3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CF3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.7157	0.066	3	107.7157	0.004	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.7391	1.480	8	108.7391	2.189	8	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.1970	0.310	2	108.1970	0.096	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.6240	0.042	2	108.6240	0.002	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4485	0.214	4	108.4485	0.046	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.5127	0.525	4	108.5127	0.276	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.6568	0.780	4	108.6568	0.608	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4365	0.496	2	108.4365	0.246	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCN)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCN)(H)	109.6140	0.327	2	109.6140	0.107	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8390	0.819	2	107.8390	0.670	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.9000	0.000	1	107.9000	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHH)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.3747	3.508	3	107.3747	12.308	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)2(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CCHH)2(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	108.4010	0.000	1	108.4010	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)2(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)2(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1650	0.085	2	108.1650	0.007	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.8100	0.000	1	107.8100	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHO)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCHO)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.6100	0.000	1	107.6100	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[5a]CH)(CC[5a]HH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.7830	0.190	2	107.7830	0.036	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[5a]HH)(CC[6a]HH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.0220	0.000	1	109.0220	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]2O)(CC[6a]CH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	106.9718	1.378	4	106.9718	1.899	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.7200	0.000	1	107.7200	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]CO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.8295	0.121	2	108.8295	0.015	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.7160	0.000	1	107.7160	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.0090	0.000	1	107.0090	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1586	0.628	18	108.1586	0.394	18	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.7287	0.160	4	107.7287	0.026	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1278	0.427	6	108.1278	0.182	6	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4805	0.249	6	108.4805	0.062	6	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CC[6]HO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.9965	0.503	2	107.9965	0.253	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.1783	0.726	15	108.1783	0.528	15	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.7945	0.125	2	108.7945	0.016	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.5800	0.660	3	108.5800	0.435	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHS)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.6920	0.000	1	108.6920	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CHHS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CHHS)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.2890	0.000	1	108.2890	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CPdOO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]HH)(CPdOO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.4710	0.000	1	107.4710	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.4730	0.125	4	108.4730	0.016	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.1270	0.000	1	108.1270	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HO)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HO)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8287	0.223	3	107.8287	0.050	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CCCH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.3680	0.000	1	107.3680	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]N[5a]H)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	109.0717	0.119	3	109.0717	0.014	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CClCH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CClCH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.8713	0.100	3	107.8713	0.010	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	108.6540	0.346	2	108.6540	0.120	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCH)(H)	108.5040	0.000	1	108.5040	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCN)(H)	108.2484	0.328	11	108.2484	0.108	11	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.4429	0.634	22	108.4429	0.403	22	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCS)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCS)(H)	107.8467	1.564	3	107.8467	2.446	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CHN)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CHN)(H)	108.2160	0.113	2	108.2160	0.013	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	108.3587	0.604	74	108.3587	0.365	74	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.0384	0.347	14	108.0384	0.120	14	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNP)(H)	108.5309	0.486	9	108.5309	0.236	9	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	107.6242	2.025	34	107.6242	4.102	34	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.5422	0.350	4	108.5422	0.122	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(COP)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(COP)(H)	108.5645	0.074	2	108.5645	0.006	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CPS)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CPS)(H)	106.8660	0.000	1	106.8660	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CPdN)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CPdN)(H)	108.5592	0.191	4	108.5592	0.037	4	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CHHN)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	107.0895	0.367	2	107.0895	0.135	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHN)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	107.2070	0.000	1	107.2070	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCC)(H)	108.9260	0.000	1	108.9260	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.3748	0.609	9	108.3748	0.371	9	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.3530	0.170	2	108.3530	0.029	2	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHN)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	106.4420	0.000	1	106.4420	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CPdN)(H)	C(CHHO)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CPdN)(H)	107.2650	0.000	1	107.2650	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.6460	0.000	1	108.6460	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.4628	0.354	5	108.4628	0.125	5	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHP)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CHHP)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.9050	0.000	1	107.9050	0.000	1	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]CH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CN[5]CH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.3953	0.482	3	108.3953	0.233	3	108.0529	0.979	409	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:O-1:	C(CCCH)(CHHO)(NCO)(H)	H(CCCN)	N(CCCH)(CCC)(O)	C(CCCH)(CHHO)(NCO)(H)	H(CCCN)	N(CCCH)(CCC)(O)	109.0920	0.000	1	109.0920	0.000	1	109.0920	0.000	1	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCCH)(CFFH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCCH)(CFFH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.1650	0.000	1	108.1650	0.000	1	107.6914	0.503	7	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHH)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHH)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.9790	0.222	2	107.9790	0.049	2	107.6914	0.503	7	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHO)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.9585	1.059	2	107.9585	1.121	2	107.6914	0.503	7	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]CF)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.0800	0.000	1	107.0800	0.000	1	107.6914	0.503	7	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]HH)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	106.7200	0.000	1	106.7200	0.000	1	107.6914	0.503	7	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	C(CC3)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	107.1520	0.000	1	107.1520	0.000	1	106.4812	7.022	5	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	C(CCCH)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	107.5800	0.000	1	107.5800	0.000	1	106.4812	7.022	5	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(PCOO)(NCH)(H)	H(CCNP)	N(CCHP)(COO)(H)	C(CCHH)(PCOO)(NCH)(H)	H(CCNP)	N(CCHP)(COO)(H)	108.2860	0.000	1	108.2860	0.000	1	106.4812	7.022	5	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	C(CCHH)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	107.5910	0.000	1	107.5910	0.000	1	106.4812	7.022	5	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	C(CH3)(PO3)(NCH)(H)	H(CCNP)	N(CCHP)(CNS)(H)	101.7970	0.000	1	101.7970	0.000	1	106.4812	7.022	5	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:S-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	H(CCNS)	N(CCHS)(COO)(H)	C(CC[5a]HH)(SC[6a]OO)(NCH)(H)	H(CCNS)	N(CCHS)(COO)(H)	109.6160	0.000	1	109.6160	0.000	1	109.6160	0.000	1	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[3]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	H(CC[3]CN)	N(CC[3]CH)(COO)(H)	C(C[3]C[3]O[3]H)(CH3)(NCH)(H)	H(CC[3]CN)	N(CC[3]CH)(COO)(H)	108.2750	0.096	2	108.2750	0.009	2	108.2750	0.009	2	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CCO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CCO)(H)	106.4050	0.000	1	106.4050	0.000	1	106.6737	0.145	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(COO)(H)	106.2140	0.000	1	106.2140	0.000	1	106.6737	0.145	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(COO)(H)	106.7130	0.109	2	106.7130	0.012	2	106.6737	0.145	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CCS)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CCS)(H)	106.6700	0.000	1	106.6700	0.000	1	106.6737	0.145	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CC[6a]H)(H)	107.3270	0.000	1	107.3270	0.000	1	106.6737	0.145	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4]2H)(CCCH)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CCCH)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	106.6640	0.000	1	106.6640	0.000	1	107.8440	0.447	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4]2H)(CH3)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2H)(CH3)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	108.3397	0.132	3	108.3397	0.017	3	107.8440	0.447	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4]2N)(CHHO)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHO)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	107.5810	0.000	1	107.5810	0.000	1	107.8440	0.447	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[4]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[4]C[4]2N)(CHHS)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	C(C[4]C[4]2N)(CHHS)(NCH)(H)	H(CC[4]CN)	N(CC[4]CH)(COO)(H)	107.8000	0.000	1	107.8000	0.000	1	107.8440	0.447	6	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5,6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	H(CC[5,6]CN)	N(CC[5,6]CH)(CCO)(H)	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	H(CC[5,6]CN)	N(CC[5,6]CH)(CCO)(H)	106.2490	0.040	2	106.2490	0.002	2	106.2490	0.002	2	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	108.0460	0.000	1	108.0460	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2C)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	104.7510	0.000	1	104.7510	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNS)(H)	107.8830	0.618	2	107.8830	0.382	2	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNO)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNO)(H)	108.6960	0.256	2	108.6960	0.066	2	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNS)(H)	107.9825	0.499	2	107.9825	0.249	2	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	106.6340	0.000	1	106.6340	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	107.7935	0.511	4	107.7935	0.261	4	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNS)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CNS)(H)	108.4880	0.000	1	108.4880	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	106.7995	0.213	2	106.7995	0.045	2	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	110.2070	0.000	1	110.2070	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CHHO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]2H)(CHHO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	109.1560	0.000	1	109.1560	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	108.0040	0.000	1	108.0040	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	106.7500	0.000	1	106.7500	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	108.4830	0.000	1	108.4830	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	106.9707	1.992	3	106.9707	3.969	3	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(COO)(H)	109.1710	0.000	1	109.1710	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CC[6a]O)(H)	107.6273	0.414	3	107.6273	0.171	3	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCO)(H)	107.1300	0.000	1	107.1300	0.000	1	107.7417	1.368	29	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	108.6820	0.000	1	108.6820	0.000	1	108.5410	0.040	2	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	108.4000	0.000	1	108.4000	0.000	1	108.5410	0.040	2	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C[6]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	H(CC[5]C[6]N)	N(CC[5]C[6]H)(CCO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	H(CC[5]C[6]N)	N(CC[5]C[6]H)(CCO)(H)	107.2330	0.000	1	107.2330	0.000	1	107.2330	0.000	1	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:S-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	H(CC[5]NS)	N(CC[5]HS)(COO)(H)	C(C[5]C[5]O[5]H)(SC[6a]OO)(NCH)(H)	H(CC[5]NS)	N(CC[5]HS)(COO)(H)	107.5850	0.000	1	107.5850	0.000	1	107.5850	0.000	1	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(COO)(H)	106.2640	0.181	2	106.2640	0.033	2	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CCHH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	107.2287	0.184	4	107.2287	0.034	4	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CClCH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(COO)(H)	107.4875	0.087	2	107.4875	0.008	2	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	107.6675	0.240	2	107.6675	0.057	2	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CC[6a]O)(H)	107.5880	0.000	1	107.5880	0.000	1	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CNS)(H)	108.0845	0.218	2	108.0845	0.048	2	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CCO)(H)	109.1940	0.000	1	109.1940	0.000	1	107.4789	0.554	14	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:1:	Si-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(SiCCO)(CCHH)(NCH)(H)	H(CSiCN)	N(CSiCH)(CNO)(H)	C(SiCCO)(CCHH)(NCH)(H)	H(CSiCN)	N(CSiCH)(CNO)(H)	104.8160	0.810	2	104.8160	0.657	2	104.8160	0.657	2	107.9621	1.110	488	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCH)(CNO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCH)(CNO)	106.9488	0.522	6	106.9488	0.272	6	106.6009	0.453	10	106.7647	0.523	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCN)(CNO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCN)(CNO)	105.7585	0.093	2	105.7585	0.009	2	106.6009	0.453	10	106.7647	0.523	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CNN)(CSS)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CNN)(CSS)	105.9100	0.000	1	105.9100	0.000	1	106.6009	0.453	10	106.7647	0.523	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(COO)2	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(COO)2	106.8890	0.000	1	106.8890	0.000	1	106.6009	0.453	10	106.7647	0.523	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:N-3:	C(CH3)2(NCN)(H)	H(CCCN)	N(CCCH)(CNO)(NCH)	C(CH3)2(NCN)(H)	H(CCCN)	N(CCCH)(CNO)(NCH)	107.5835	0.258	2	107.5835	0.067	2	107.5835	0.067	2	106.7647	0.523	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:B-3:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(CC[6a]HH)(BC[6a]2)(CCCH)	C(CH3)2(NBC)(H)	H(CCCN)	N(CC[6a]HH)(BC[6a]2)(CCCH)	107.0030	0.000	1	107.0030	0.000	1	107.0030	0.000	1	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(CCCH)(CHHN)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(CCCH)(CHHN)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CC[3]O)(CCCH)	107.2800	0.000	1	107.2800	0.000	1	108.5817	3.923	9	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[5a]CH)(CC[6a]O)(CCCH)	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[5a]CH)(CC[6a]O)(CCCH)	107.4910	0.410	2	107.4910	0.168	2	108.5817	3.923	9	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CC[3]O)(CCCH)	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CC[3]O)(CCCH)	106.9580	0.047	2	106.9580	0.002	2	108.5817	3.923	9	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CSeN)(CH3)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CSeN)(CH3)	107.4680	0.000	1	107.4680	0.000	1	108.5817	3.923	9	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(COsCH)(CHHP)(NCC)(H)	H(CCCN)	N(CCCH)(COsH)(CH3)	C(COsCH)(CHHP)(NCC)(H)	H(CCCN)	N(CCCH)(COsH)(CH3)	111.1963	0.247	3	111.1963	0.061	3	108.5817	3.923	9	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-3:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2H)(PC[6a]2)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2H)(PC[6a]2)(CCCH)	107.4580	0.000	1	107.4580	0.000	1	107.2440	0.092	2	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:3:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-3:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Li)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Li)(PC[6a]N)(CCCH)	107.0300	0.000	1	107.0300	0.000	1	107.2440	0.092	2	108.2272	3.277	12	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HN)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HN)(CH3)(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	106.2100	0.000	1	106.2100	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CAlNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CAlNN)(CCCH)(H)	110.1770	0.000	1	110.1770	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5]NY)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5]NY)(CCCH)(H)	107.8310	0.000	1	107.8310	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CErNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CErNN)(CCCH)(H)	108.7430	0.000	1	108.7430	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CFeNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CFeNN)(CCCH)(H)	108.3500	0.000	1	108.3500	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CYbNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CYbNN)(CCCH)(H)	108.5780	0.000	1	108.5780	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CZrNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CZrNN)(CCCH)(H)	109.1800	0.000	1	109.1800	0.000	1	108.4384	1.505	7	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PCCO)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PCCO)(H)	107.7510	0.000	1	107.7510	0.000	1	108.1246	0.061	9	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PCNO)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PCNO)(H)	108.1713	0.218	8	108.1713	0.047	8	108.1246	0.061	9	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCHN)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CCHN)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	106.7660	0.000	1	106.7660	0.000	1	107.8783	0.934	3	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCHO)(CH3)(NHS)(H)	H(CCCN)	N(CCCH)(SO3)(H)	C(CCHO)(CH3)(NHS)(H)	H(CCCN)	N(CCCH)(SO3)(H)	108.5140	0.000	1	108.5140	0.000	1	107.8783	0.934	3	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CHHP)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CHHP)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	108.3550	0.000	1	108.3550	0.000	1	107.8783	0.934	3	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CC3)(CH3)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	C(CC3)(CH3)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	106.8070	0.000	1	106.8070	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Co)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Co)(CCCH)(H)	108.0743	0.212	4	108.0743	0.045	4	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Cu)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Cu)(CCCH)(H)	107.3420	0.000	1	107.3420	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Fe)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Fe)(CCCH)(H)	108.3060	0.086	2	108.3060	0.007	2	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2N)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2N)(CCCH)(H)	108.3383	0.328	15	108.3383	0.107	15	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Ni)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Ni)(CCCH)(H)	106.5550	0.000	1	106.5550	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Pt)(CCCH)(H)	108.3030	0.000	1	108.3030	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Ru)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Ru)(CCCH)(H)	108.1680	0.000	1	108.1680	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]CrN)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]CrN)(CCCH)(H)	108.1130	0.000	1	108.1130	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]MoN)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]MoN)(CCCH)(H)	108.0160	0.000	1	108.0160	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]NS)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]NS)(CCCH)(H)	108.0370	0.000	1	108.0370	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PPtOO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PPtOO)(CCCH)(H)	107.2640	0.000	1	107.2640	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CSiCC)(CCHH)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	C(CSiCC)(CCHH)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	106.4660	0.000	1	106.4660	0.000	1	108.0340	0.350	31	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CCCO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.6050	0.000	1	106.6050	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.2430	0.000	1	107.2430	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CHHN)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHN)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.5100	0.075	2	107.5100	0.006	2	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.8940	0.000	1	107.8940	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCO)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.7873	0.159	3	107.7873	0.025	3	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.1650	0.000	1	108.1650	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CCHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.3890	0.284	2	107.3890	0.081	2	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.0030	0.000	1	108.0030	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHN)(CF3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHN)(CF3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.1110	0.000	1	107.1110	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHO)(CF3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CF3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.5130	0.000	1	107.5130	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5a]HH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.2810	0.000	1	108.2810	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]CH)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.7230	1.181	2	107.7230	1.394	2	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]FH)(CCFH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CCFH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.9795	0.149	2	108.9795	0.022	2	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]FH)(CFHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]FH)(CFHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.7450	0.064	2	108.7450	0.004	2	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HN)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.2680	0.000	1	107.2680	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CClCH)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.0790	0.000	1	107.0790	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CNiOO)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CNiOO)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	109.6990	0.000	1	109.6990	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CSeHH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.8430	0.000	1	106.8430	0.000	1	107.8304	0.611	25	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-4:O-1:	C(CC3)(PO3)(NCO)(H)	H(CCNP)	N(CCHP)(CC3)(O)	C(CC3)(PO3)(NCO)(H)	H(CCNP)	N(CCHP)(CC3)(O)	109.7070	0.000	1	109.7070	0.000	1	109.7070	0.000	1	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:P-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(PCOO)(NHS)(H)	H(CCNP)	N(SC[6a]OO)(CCHP)(H)	C(CC[6a]HH)(PCOO)(NHS)(H)	H(CCNP)	N(SC[6a]OO)(CCHP)(H)	106.8530	0.000	1	106.8530	0.000	1	106.8530	0.000	1	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[3]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	H(CC[3]CN)	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CC[6a]HH)(NHS)(H)	H(CC[3]CN)	N(SC[6a]OO)(CC[3]CH)(H)	107.7170	0.409	2	107.7170	0.167	2	107.7170	0.167	2	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(H)	108.0800	0.000	1	108.0800	0.000	1	108.0800	0.000	1	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	107.8210	0.000	1	107.8210	0.000	1	108.1970	0.283	2	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	108.5730	0.000	1	108.5730	0.000	1	108.1970	0.283	2	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C[6]-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	H(CC[5]C[6]N)	N(CC[5]C[6]H)(SC[6a]OO)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	H(CC[5]C[6]N)	N(CC[5]C[6]H)(SC[6a]OO)(H)	108.3220	0.000	1	108.3220	0.000	1	108.3220	0.000	1	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:P-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	H(CC[5]NP)	N(SC[6a]OO)(CC[5]HP)(H)	C(C[5]C[5]N[5]H)(PO3)(NHS)(H)	H(CC[5]NP)	N(SC[6a]OO)(CC[5]HP)(H)	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	C[6]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(H)	108.8995	0.974	2	108.8995	0.948	2	108.8995	0.948	2	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:1:	P-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(PC[6]OO)(CCHH)(NHS)(H)	H(CCNP)	N(SC[6a]OO)(CCHP)(H)	C(PC[6]OO)(CCHH)(NHS)(H)	H(CCNP)	N(SC[6a]OO)(CCHP)(H)	107.9620	0.000	1	107.9620	0.000	1	107.9620	0.000	1	108.0287	0.545	87	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-2:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BIr)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BIr)	115.8850	0.143	2	115.8850	0.020	2	115.8850	0.020	2	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-2:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CC)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CC)	107.8017	0.394	4	107.8017	0.155	4	107.8017	0.155	4	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:N-2:	C(CC[5a]HH)(CH3)(NCN)(H)	H(CCCN)	N(CCCH)(CH3)(NC)	C(CC[5a]HH)(CH3)(NCN)(H)	H(CCCN)	N(CCCH)(CH3)(NC)	105.9900	0.000	1	105.9900	0.000	1	107.1590	1.638	28	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:N-2:	C(CH3)2(NCN)(H)	H(CCCN)	N(CCCH)(CCHH)(NO)	C(CH3)2(NCN)(H)	H(CCCN)	N(CCCH)(CCHH)(NO)	105.8630	3.224	3	105.8630	10.391	3	107.1590	1.638	28	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:N-2:	C(CH3)2(NCN)(H)	H(CCCN)	N(CCCH)2(NN)	C(CH3)2(NCN)(H)	H(CCCN)	N(CCCH)2(NN)	107.3697	0.833	24	107.3697	0.694	24	107.1590	1.638	28	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CH3)2(NCO)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(OC)	C(CH3)2(NCO)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(OC)	108.4790	0.000	1	108.4790	0.000	1	108.4790	0.000	1	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCl)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCl)	106.6440	0.413	2	106.6440	0.171	2	106.5545	0.547	8	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PMo)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PMo)	107.1010	0.330	2	107.1010	0.109	2	106.5545	0.547	8	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PN)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PN)	106.9730	0.600	2	106.9730	0.360	2	106.5545	0.547	8	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PV)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PV)	105.5000	0.010	2	105.5000	0.000	2	106.5545	0.547	8	107.5429	4.781	43	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6a]2C)(CCCH)(CHN)	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6a]2C)(CCCH)(CHN)	107.3650	0.000	1	107.3650	0.000	1	107.3650	0.000	1	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BBrP)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BBrP)	106.4215	0.533	4	106.4215	0.284	4	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BCC)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BCC)	106.8635	0.255	4	106.8635	0.065	4	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BClC)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BClC)	106.2668	0.684	4	106.2668	0.468	4	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BHN)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BHN)	107.4146	0.351	7	107.4146	0.123	7	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BHS)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BHS)	107.2475	0.074	2	107.2475	0.006	2	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BNN)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BNN)	106.1380	0.545	12	106.1380	0.297	12	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BNO)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BNO)	106.5035	0.350	16	106.5035	0.123	16	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BNP)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BNP)	105.6963	0.482	11	105.6963	0.232	11	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:B-3:	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BPP)	C(CH3)2(NBC)(H)	H(CCCN)	N(CCCH)2(BPP)	106.3945	0.488	12	106.3945	0.239	12	106.4126	0.412	72	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC3)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CC3)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	106.0124	0.136	7	106.0124	0.018	7	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCCH)(CCHO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CCCH)(CCHO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	105.4560	0.000	1	105.4560	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(CCHO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(COO)	C(CCHH)(CCHO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(COO)	107.2780	0.000	1	107.2780	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	107.2170	0.000	1	107.2170	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	107.9580	0.000	1	107.9580	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CCHO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(COO)	C(CCHO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(COO)	107.1730	0.000	1	107.1730	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]CH)(CF3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]CH)(CF3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	105.6790	0.000	1	105.6790	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CCO)	107.1920	0.497	4	107.1920	0.247	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	107.4690	0.000	1	107.4690	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCC)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCC)	107.3050	0.000	2	107.3050	0.000	2	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	107.4030	0.000	1	107.4030	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CHN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CHN)	107.8830	0.666	4	107.8830	0.443	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CSS)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CSS)	107.2827	0.478	16	107.2827	0.229	16	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CSS)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CH3)(CSS)	107.4896	0.337	5	107.4896	0.113	5	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CBN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CBN)	106.1183	0.425	8	106.1183	0.181	8	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCC)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCC)	106.2360	1.117	2	106.2360	1.248	2	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCH)	107.1871	0.217	16	107.1871	0.047	16	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCN)	105.9235	1.287	8	105.9235	1.655	8	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCO)	106.9064	0.482	67	106.9064	0.232	67	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCrN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCrN)	102.2880	0.272	2	102.2880	0.074	2	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CHN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CHN)	107.5300	0.248	4	107.5300	0.062	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CHO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CHO)	107.7505	0.189	4	107.7505	0.036	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNN)	106.1420	0.497	4	106.1420	0.247	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNO)	106.5644	0.620	20	106.5644	0.384	20	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNS)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNS)	106.3882	0.784	16	106.3882	0.614	16	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(COO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(COO)	106.6037	0.820	36	106.6037	0.672	36	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CPdC)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CPdC)	105.7455	0.302	4	105.7455	0.091	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CPdH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CPdH)	107.4855	0.460	2	107.4855	0.212	2	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CRhC)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CRhC)	105.1590	1.252	2	105.1590	1.566	2	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CSS)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CSS)	105.6879	2.143	38	105.6879	4.591	38	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CSeN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CSeN)	105.9760	1.854	2	105.9760	3.437	2	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(CCO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(CCO)	105.5070	0.000	1	105.5070	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(COO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(COO)	107.2940	0.000	1	107.2940	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CSS)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CSS)	107.5130	0.000	1	107.5130	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CLiNN)(CCCH)(CCN)	C(CH3)2(NCC)(H)	H(CCCN)	N(CLiNN)(CCCH)(CCN)	106.2750	0.000	1	106.2750	0.000	1	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(CF3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	C(CHHO)(CF3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCO)	105.8812	0.188	4	105.8812	0.035	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CCO)	107.3225	0.600	4	107.3225	0.359	4	106.5884	1.357	293	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CCHH)(CH3)(NCP)(H)	H(CCCN)	N(CCCH)(CH3)(POO)	C(CCHH)(CH3)(NCP)(H)	H(CCCN)	N(CCCH)(CH3)(POO)	107.1500	0.000	1	107.1500	0.000	1	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCP)	106.8562	0.356	6	106.8562	0.127	6	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PClN)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PClN)	107.1010	0.017	2	107.1010	0.000	2	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PClP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PClP)	107.0420	0.161	2	107.0420	0.026	2	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNO)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNO)	107.0146	0.287	8	107.0146	0.083	8	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNP)	106.6631	0.456	16	106.6631	0.208	16	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNS)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNS)	106.8866	0.232	8	106.8866	0.054	8	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPP)	107.2873	0.262	4	107.2873	0.069	4	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPW)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPW)	107.1640	0.423	2	107.1640	0.179	2	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CC[6a]2H)(CCCH)(POO)	C(CH3)2(NCP)(H)	H(CCCN)	N(CC[6a]2H)(CCCH)(POO)	105.7590	0.363	2	105.7590	0.132	2	106.8507	0.193	51	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)(CCO)	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)(CCO)	107.0840	0.000	1	107.0840	0.000	1	106.8358	0.868	5	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(COO)	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(COO)	106.5827	1.216	3	106.5827	1.479	3	106.8358	0.868	5	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[5]C[5]2Mn)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(CCO)	C(C[5]C[5]2Mn)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(CCO)	107.3470	0.000	1	107.3470	0.000	1	106.8358	0.868	5	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:3:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-3:	C(C[6]C[6]2H)(CHHO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2H)(CHHO)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CCHH)(CCO)	107.0510	0.000	1	107.0510	0.000	1	107.0510	0.000	1	106.5960	1.055	423	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]2Fe)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]2Fe)(CCCH)2	107.1250	0.222	2	107.1250	0.049	2	106.9359	0.261	8	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]TiN)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]TiN)(CCCH)2	107.0820	0.567	2	107.0820	0.322	2	106.9359	0.261	8	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6]2V)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[6]2V)(CCCH)2	106.7682	0.640	4	106.7682	0.410	4	106.9359	0.261	8	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CAlNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CAlNN)(CCCH)2	106.0347	0.418	9	106.0347	0.175	9	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCHH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCHH)	106.7135	0.059	2	106.7135	0.003	2	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNNU)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNNU)	106.2253	0.365	16	106.2253	0.133	16	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNNW)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNNW)	106.3945	0.460	2	106.3945	0.212	2	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCeNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CCeNN)(CCCH)2	105.9860	0.076	2	105.9860	0.006	2	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CDyNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CDyNN)(CCCH)2	104.0217	2.165	3	104.0217	4.687	3	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CGdNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CGdNN)(CCCH)2	103.8420	0.000	1	103.8420	0.000	1	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CIrNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CIrNN)(CCCH)2	105.3745	1.569	4	105.3745	2.463	4	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CSnNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CSnNN)(CCCH)2	106.2215	0.097	2	106.2215	0.009	2	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CZrNO)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CZrNO)(CCCH)2	106.7310	0.475	2	106.7310	0.226	2	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)2(NCC)(H)	H(CCCN)	N(CCCH)3	C(CHHO)2(NCC)(H)	H(CCCN)	N(CCCH)3	106.3063	0.623	3	106.3063	0.388	3	105.9638	0.953	46	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCNS)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCNS)	106.9075	1.105	4	106.9075	1.220	4	106.8126	0.960	5	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(PNOO)	C(CH3)2(NCP)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(PNOO)	106.4330	0.000	1	106.4330	0.000	1	106.8126	0.960	5	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(CCFH)(CCHH)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(SCOO)	C(CCFH)(CCHH)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(SCOO)	105.9100	0.000	1	105.9100	0.000	1	105.9100	0.000	1	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C[6]-4:S-4:C-4:	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	H(CCCN)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	C(CC[6a]HH)(CC[6]HH)(NC[6]S)(H)	H(CCCN)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCCH)	105.4860	0.000	1	105.4860	0.000	1	105.4860	0.000	1	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]2B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]2B)(CCCH)(CH3)	105.3680	1.823	2	105.3680	3.323	2	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]2Ru)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]2Ru)(CCCH)(CH3)	106.1540	0.000	1	106.1540	0.000	1	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]C[5]B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]C[5]B)(CCCH)(CH3)	106.9080	0.000	1	106.9080	0.000	1	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]Mn2)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]Mn2)(CCCH)2	106.7645	0.752	2	106.7645	0.565	2	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)2	106.5097	0.455	9	106.5097	0.207	9	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2S)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2S)(CCCH)2	106.2060	0.935	2	106.2060	0.874	2	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]PdS)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]PdS)(CCCH)2	106.0340	0.745	4	106.0340	0.555	4	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PCl2N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PCl2N)(CCCH)2	106.6610	0.600	2	106.6610	0.360	2	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	104.4390	0.000	1	104.4390	0.000	1	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PFeSiH)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PFeSiH)(CCCH)2	106.9270	0.519	2	106.9270	0.269	2	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PMnCN)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PMnCN)(CCCH)2	106.3227	0.838	4	106.3227	0.703	4	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PNiNN)(CCCH)(CCHH)	C(CH3)2(NCP)(H)	H(CCCN)	N(PNiNN)(CCCH)(CCHH)	107.2317	0.072	3	107.2317	0.005	3	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PPtNO)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PPtNO)(CCCH)2	105.3846	1.809	8	105.3846	3.273	8	106.1985	1.260	41	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Cr)(PC[6a]CrN)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Cr)(PC[6a]CrN)(CCCH)	106.6658	0.775	4	106.6658	0.601	4	106.3772	0.632	14	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Cr)2(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Cr)2(CCCH)	106.3872	0.130	5	106.3872	0.017	5	106.3772	0.632	14	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Mo)(PC[6a]MoN)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Mo)(PC[6a]MoN)(CCCH)	105.9865	0.718	2	105.9865	0.515	2	106.3772	0.632	14	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Pd)(PC[6a]PdN)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Pd)(PC[6a]PdN)(CCCH)	108.0530	0.000	1	108.0530	0.000	1	106.3772	0.632	14	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2S)(PC[6a]NS)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2S)(PC[6a]NS)(CCCH)	105.0260	0.000	1	105.0260	0.000	1	106.3772	0.632	14	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]N[5a]Pd)(PC[6a]2S)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]N[5a]Pd)(PC[6a]2S)(CCCH)	105.6300	0.000	1	105.6300	0.000	1	106.3772	0.632	14	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CCCH)(CHHN)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	107.5400	0.112	2	107.5400	0.012	2	106.7166	0.535	11	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]CO)(CCHH)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CCHH)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	106.6920	0.257	2	106.6920	0.066	2	106.7166	0.535	11	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]CO)(CC[6a]HH)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	106.0865	0.121	2	106.0865	0.015	2	106.7166	0.535	11	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CH3)2(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)2	C(CH3)2(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)2	106.6407	1.013	4	106.6407	1.027	4	106.7166	0.535	11	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CHHN)(CH3)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(CH3)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	106.6830	0.000	1	106.6830	0.000	1	106.7166	0.535	11	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	H(CC[5]CN)	N(PC[6]2Pd)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	H(CC[5]CN)	N(PC[6]2Pd)(CC[5]CH)(CH3)	107.1680	0.000	1	107.1680	0.000	1	106.8055	0.263	2	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	H(CC[5]CN)	N(PC[6a]2Pd)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCP)(H)	H(CC[5]CN)	N(PC[6a]2Pd)(CC[5]CH)(CH3)	106.4430	0.000	1	106.4430	0.000	1	106.8055	0.263	2	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	107.0660	0.000	1	107.0660	0.000	1	107.0660	0.000	1	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6]C[6]2Pd)(CH3)(NCP)(H)	H(CC[6]CN)	N(CC[6a]CH)(CC[6]CH)(PPdOO)	C(C[6]C[6]2Pd)(CH3)(NCP)(H)	H(CC[6]CN)	N(CC[6a]CH)(CC[6]CH)(PPdOO)	106.5585	0.153	2	106.5585	0.024	2	106.7957	0.181	3	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6]C[6]2Ru)(CH3)(NCP)(H)	H(CC[6]CN)	N(CC[6a]CH)(CC[6]CH)(PRuOO)	C(C[6]C[6]2Ru)(CH3)(NCP)(H)	H(CC[6]CN)	N(CC[6a]CH)(CC[6]CH)(PRuOO)	107.2700	0.000	1	107.2700	0.000	1	106.7957	0.181	3	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	4:4:4:	P-4:P-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2O)2(NCC)(H)	H(CNPP)	N(CHPP)(CH3)2	C(PC[6a]2O)2(NCC)(H)	H(CNPP)	N(CHPP)(CH3)2	107.1883	0.495	3	107.1883	0.245	3	107.1883	0.245	3	106.2883	0.969	136	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	5:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-5:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PCeCNO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PCeCNO)(CCCH)(H)	108.3312	0.190	4	108.3312	0.036	4	108.3312	0.036	4	108.3312	0.036	4	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	5:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-5:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CSr2NN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CSr2NN)(CCCH)2	105.8690	0.000	1	105.8690	0.000	1	105.8690	0.000	1	103.4807	22.216	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:4:3:1:	4:	5:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-5:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]PdOO)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]PdOO)(CCCH)2	102.8837	5.220	4	102.8837	27.245	4	102.8837	27.245	4	103.4807	22.216	5	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	4:5:3:1:	4:	4:3:4:	C[5]-4:C-5:N-3:H-1:	C-4:	C-4:C-3:C-4:	C(C[5]C[5]2Fe)(CRuCHH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CRuH)(CH3)	C(C[5]C[5]2Fe)(CRuCHH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CRuH)(CH3)	107.6530	0.000	1	107.6530	0.000	1	107.6530	0.000	1	107.6530	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	5:3:1:1:	4:	4:3:1:	C[3x3,3x5,12x6]-5:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(CC[3x3,3x5,12x6]HN)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[3x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(CC[3x3,3x5,12x6]HN)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	108.3825	2.087	2	108.3825	4.354	2	109.0460	2.039	4	108.8427	1.323	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	5:3:1:1:	4:	4:3:1:	C[3x3,3x5,12x6]-5:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(CC[3x3,3x5,12x6]HN)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	C(C[3x3,3x5,12x6]B[4x3,3x5,12x6]B[5x3,3x5,11x6]2C[3x3,3x5,12x6])(NCH)(H)2	H(CC[3x3,3x5,12x6]HN)	N(CC[3x3,3x5,12x6]HH)(CNN)(H)	109.7095	0.021	2	109.7095	0.000	2	109.0460	2.039	4	108.8427	1.323	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	5:3:1:1:	4:	4:3:1:	C[3x3,4,3x5,14x6]-5:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NCH)(H)2	H(CC[3x3,4,3x5,14x6]HN)	N(CC[3x3,4,3x5,14x6]HH)(CCO)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NCH)(H)2	H(CC[3x3,4,3x5,14x6]HN)	N(CC[3x3,4,3x5,14x6]HH)(CCO)(H)	108.4360	0.062	2	108.4360	0.004	2	108.4360	0.004	2	108.8427	1.323	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	6:3:1:1:	4:	4:3:1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(CC[5x3,5x5,20x6]HN)	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(CC[5x3,5x5,20x6]HN)	N(CC[5x3,5x5,20x6]HH)(CCC)(H)	108.7950	0.055	4	108.7950	0.003	4	108.8642	0.013	6	108.8642	0.013	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	6:3:1:1:	4:	4:3:1:	C[5x3,5x5,20x6]-6:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(CC[5x3,5x5,20x6]HN)	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NCH)(H)2	H(CC[5x3,5x5,20x6]HN)	N(CC[5x3,5x5,20x6]HH)(CNN)(H)	109.0025	0.029	2	109.0025	0.001	2	108.8642	0.013	6	108.8642	0.013	6	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP2	C	H	N	6:3:3:1:	4:	4:3:4:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5x3,5x5,20x6]C[6a]N)	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5x3,5x5,20x6]C[6a]N)	N(CC[5x3,5x5,20x6]C[6a]H)(C[6a]C[6a]2)(CC[6a]HH)	104.2810	0.000	1	104.2810	0.000	1	104.2810	0.000	1	104.2810	0.000	1	109.1625	1.199	58634	109.1625	1.199	58634
490	951	956	0:SP3_SP-NON_SP3	C	H	N	2:3:1:1:	4:	4:4:4:	O-2:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(OGe[6])(NCC)(H)2	H(CHNO)	N(CHHO)(CH3)2	C(OGe[6])(NCC)(H)2	H(CHNO)	N(CHHO)(CH3)2	109.2430	0.000	1	109.2430	0.000	1	109.2430	0.000	1	109.2430	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	2:4:4:	N-3:H-1:H-1:H-1:	C-4:	O-2:C-4:C-4:	C(NCO)(H)3	H(CHHN)	N(OSi[5])(CH3)2	C(NCO)(H)3	H(CHHN)	N(OSi[5])(CH3)2	109.4800	0.035	6	109.4800	0.001	6	109.4800	0.001	6	109.4800	0.001	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:2:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:N-2:C-4:	C(NCN)(H)3	H(CHHN)	N(CC[6a]O)(NC[5])(CH3)	C(NCN)(H)3	H(CHHN)	N(CC[6a]O)(NC[5])(CH3)	109.4827	0.012	3	109.4827	0.000	3	109.4827	0.000	3	109.4704	0.000	7	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:2:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NC[6])(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NC[6])(CH3)	109.4670	0.020	2	109.4670	0.000	2	109.4612	0.000	4	109.4704	0.000	7	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:2:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-2:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]N[6a]S[6a])(NC[6])(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]N[6a]S[6a])(NC[6])(CH3)	109.4555	0.011	2	109.4555	0.000	2	109.4612	0.000	4	109.4704	0.000	7	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(NMnC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2)(NMnC)(CH3)	109.4827	0.012	3	109.4827	0.000	3	109.4827	0.000	3	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(NC[6]2)(H)3	H(CHHN)	N(C[6]C[6]N[6])2(CH3)	C(NC[6]2)(H)3	H(CHHN)	N(C[6]C[6]N[6])2(CH3)	109.4636	0.050	17	109.4636	0.002	17	109.4636	0.002	17	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C[6a]-3:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6]C[6]N[6])(C[6a]C[6a]2)(CH3)	109.4752	0.048	11	109.4752	0.002	11	109.4752	0.002	11	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:N-3:C-4:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NCoC)(CH3)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(NCoC)(CH3)	109.5400	0.133	2	109.5400	0.018	2	109.5400	0.018	2	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6,6]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6,6]O)(CH3)	109.4647	0.047	3	109.4647	0.002	3	109.6698	1.417	11	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]C)(CH3)	109.8390	1.660	6	109.8390	2.757	6	109.6698	1.417	11	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]O)(CH3)	109.4700	0.055	2	109.4700	0.003	2	109.6698	1.417	11	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]2)2(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]2)2(CH3)	109.4107	0.749	26	109.4107	0.561	26	109.4758	0.139	124	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(CH3)	109.4687	0.034	47	109.4687	0.001	47	109.4758	0.139	124	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])2(CH3)	C(NC[6a]2)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])2(CH3)	109.5155	0.240	51	109.5155	0.057	51	109.4758	0.139	124	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NCuC)(CH3)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(NCuC)(CH3)	109.4587	0.032	3	109.4587	0.001	3	109.4587	0.001	3	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N[5]-3:C-4:	C(NC[6a]N[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(N[5]C[5]2)(CH3)	C(NC[6a]N[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(N[5]C[5]2)(CH3)	108.4650	3.985	3	108.4650	15.879	3	108.9577	6.644	6	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N[5]-3:C-4:	C(NC[6a]N[5])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(N[5]C[5,5]C[5])(CH3)	C(NC[6a]N[5])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(N[5]C[5,5]C[5])(CH3)	109.4503	0.054	3	109.4503	0.003	3	108.9577	6.644	6	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N[5a]-3:C-4:	C(NC[6a]N[5a])(H)3	H(CHHN)	N(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)	C(NC[6a]N[5a])(H)3	H(CHHN)	N(C[6a]C[6a]2)(N[5a]C[5a]2)(CH3)	109.4750	0.000	1	109.4750	0.000	1	109.4750	0.000	1	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:N[6a]-3:C-4:	C(NC[6a]N[6a])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(N[6a]C[6a]2)(CH3)	C(NC[6a]N[6a])(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(N[6a]C[6a]2)(CH3)	109.4805	0.033	8	109.4805	0.001	8	109.4805	0.001	8	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	N[5]-3:C[6a]-3:C-4:	C(NC[6a]N[5])(H)3	H(CHHN)	N(N[5]B[5]C[5])(C[6a]C[6a]2)(CH3)	C(NC[6a]N[5])(H)3	H(CHHN)	N(N[5]B[5]C[5])(C[6a]C[6a]2)(CH3)	109.4660	0.028	3	109.4660	0.001	3	109.4660	0.001	3	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:P-3:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]N)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]N)2(CH3)	109.4967	0.017	3	109.4967	0.000	3	109.4967	0.000	3	109.4705	0.349	192	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CH3)(H)	C(NC[5]H)(H)3	H(CHHN)	N(C[5]N[5]S[5])(CH3)(H)	109.5110	0.058	2	109.5110	0.003	2	109.5110	0.003	2	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)(H)	109.4717	0.678	6	109.4717	0.459	6	109.4651	0.154	16	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)(H)	109.4652	0.030	8	109.4652	0.001	8	109.4651	0.154	16	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(H)	C(NC[5a]H)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(H)	109.4445	0.025	2	109.4445	0.001	2	109.4651	0.154	16	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(H)	109.4313	0.042	3	109.4313	0.002	3	109.4313	0.002	3	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)(H)	109.4427	2.780	6	109.4427	7.728	6	109.4027	1.649	32	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(H)	109.4673	0.017	9	109.4673	0.000	9	109.4027	1.649	32	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(H)	109.3271	0.974	14	109.3271	0.948	14	109.4027	1.649	32	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]O[6a])(CH3)(H)	C(NC[6a]H)(H)3	H(CHHN)	N(C[6a]C[6a]O[6a])(CH3)(H)	109.4820	0.032	3	109.4820	0.001	3	109.4027	1.649	32	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:1:	N-3:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(NN[5a]H)(H)3	H(CHHN)	N(N[5a]B[5a]2)(CH3)(H)	C(NN[5a]H)(H)3	H(CHHN)	N(N[5a]B[5a]2)(CH3)(H)	111.5438	3.327	6	111.5438	11.070	6	111.5438	11.070	6	109.6425	2.293	59	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(NC)	C(NCN)(H)3	H(CHHN)	N(CC[6a]O)(CH3)(NC)	109.4750	0.031	3	109.4750	0.001	3	109.4750	0.001	3	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[3,5]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[3,5]O)(CH3)(OC)	109.4697	0.017	3	109.4697	0.000	3	108.9246	1.534	13	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[3]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[3]O)(CH3)(OC)	109.4657	0.013	4	109.4657	0.000	4	108.9246	1.534	13	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CC[5]O)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CC[5]O)(CH3)(OC)	108.2913	1.669	6	108.2913	2.787	6	108.9246	1.534	13	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:N-2:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NN)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NN)	109.4570	0.011	2	109.4570	0.000	2	109.4570	0.000	2	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NC)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NC)	109.4603	0.020	3	109.4603	0.000	3	109.4570	0.006	6	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-2:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NTi)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NTi)	109.4537	0.121	3	109.4537	0.015	3	109.4570	0.006	6	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:S-2:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(SS)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(SS)	109.4382	0.059	10	109.4382	0.003	10	109.4382	0.003	10	109.2495	0.627	34	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(CNO)	C(NCC)(H)3	H(CHHN)	N(CC[6a]C)(CH3)(CNO)	109.4554	0.021	5	109.4554	0.000	5	109.4554	0.000	5	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NOO)	C(NC[5a]N)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)(NOO)	110.1080	2.542	3	110.1080	6.464	3	110.1080	6.464	3	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:N-3:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(NOO)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)(NOO)	109.4250	0.023	3	109.4250	0.001	3	109.4250	0.001	3	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)(CNO)	111.1327	0.905	3	111.1327	0.819	3	109.6194	0.289	33	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNN)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNN)	109.5160	0.000	1	109.5160	0.000	1	109.6194	0.289	33	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNO)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(CNO)	109.4664	0.039	29	109.4664	0.002	29	109.6194	0.289	33	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NCC)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NCC)	109.4765	0.039	6	109.4765	0.002	6	109.4799	0.001	9	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NCH)	C(NC[6a]N)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)(NCH)	109.4867	0.022	3	109.4867	0.000	3	109.4799	0.001	9	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:3:	N-3:H-1:H-1:H-1:	C-4:	N[6]-3:C-4:C-3:	C(NN[6]C)(H)3	H(CHHN)	N(N[6]C[6]2)(CH3)(CNO)	C(NN[6]C)(H)3	H(CHHN)	N(N[6]C[6]2)(CH3)(CNO)	109.4753	0.009	3	109.4753	0.000	3	109.4753	0.000	3	109.5904	0.424	56	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]C)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]C)(CH3)2	109.4643	0.041	18	109.4643	0.002	18	109.4694	0.001	45	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]H)(CH3)2	109.4904	0.015	5	109.4904	0.000	5	109.4694	0.001	45	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]H)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]H)(CCCH)(CH3)	109.4900	0.017	4	109.4900	0.000	4	109.4694	0.001	45	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]N)(CCHH)(CH3)	109.4797	0.018	3	109.4797	0.000	3	109.4694	0.001	45	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[5]N)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[5]N)(CH3)2	109.4606	0.037	10	109.4606	0.001	10	109.4694	0.001	45	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CN[5]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CN[5]O)(CH3)2	109.4618	0.019	5	109.4618	0.000	5	109.4694	0.001	45	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-3:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]C[6])(SC[6a]OO)(CH3)	109.4666	0.034	5	109.4666	0.001	5	109.4666	0.001	5	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5])(CH3)2	109.4853	0.047	9	109.4853	0.002	9	109.4731	0.001	39	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2)(CH3)2	109.4705	0.037	15	109.4705	0.001	15	109.4731	0.001	39	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]N[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]N[5])(CH3)2	109.4543	0.023	3	109.4543	0.001	3	109.4731	0.001	39	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5]2)(CH3)2	109.4718	0.034	12	109.4718	0.001	12	109.4731	0.001	39	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CH3)	109.4935	0.011	2	109.4935	0.000	2	109.4710	0.001	5	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-3:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]2)(SC[6a]OO)(CH3)	109.4560	0.044	3	109.4560	0.002	3	109.4710	0.001	5	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]2)(CH3)2	109.4133	0.049	4	109.4133	0.002	4	109.4492	0.001	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	109.4140	0.021	3	109.4140	0.000	3	109.4492	0.001	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(CH3)2	109.4619	0.023	8	109.4619	0.001	8	109.4492	0.001	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	109.4927	0.031	3	109.4927	0.001	3	109.4492	0.001	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)2	C(NC[5a]C)(H)3	H(CHHN)	N(C[5a]N[5a]2)(CH3)2	109.4526	0.026	5	109.4526	0.001	5	109.4492	0.001	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CH3)	109.1316	0.620	16	109.1316	0.384	16	109.2333	0.287	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]O[5a])(SCOO)(CH3)	109.4673	0.023	3	109.4673	0.001	3	109.2333	0.287	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	C(NC[5a]S)(H)3	H(CHHN)	N(C[5a]C[5a]O[5a])(SC[6a]OO)(CH3)	109.4650	0.022	4	109.4650	0.000	4	109.2333	0.287	23	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	110.4773	5.171	3	110.4773	26.737	3	109.6161	2.502	44	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2)(CH3)2	109.4862	0.054	4	109.4862	0.003	4	109.6161	2.502	44	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CH3)2	109.5705	1.271	33	109.5705	1.614	33	109.6161	2.502	44	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CHHP)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]N[6])(CHHP)(CH3)	109.4762	0.019	4	109.4762	0.000	4	109.6161	2.502	44	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-3:S-4:C-4:	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]O[6])(SC[6a]OO)(CH3)	109.5060	0.041	3	109.5060	0.002	3	109.5060	0.002	3	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CCHH)(CH3)	109.4710	0.028	3	109.4710	0.001	3	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	109.4720	0.000	1	109.4720	0.000	1	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[5,6a]C[6a])(CH3)2	109.4723	0.009	6	109.4723	0.000	6	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]2)(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]2)(CH3)2	109.4843	0.037	4	109.4843	0.001	4	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6,6a]C[6a])(CH3)2	109.4578	0.038	5	109.4578	0.001	5	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(CH3)2	109.4723	0.020	4	109.4723	0.000	4	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]2)(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]2)(CH3)2	109.4628	0.020	5	109.4628	0.000	5	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(CH3)	109.4562	0.021	6	109.4562	0.000	6	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	109.4745	0.006	2	109.4745	0.000	2	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a,6a]C[6a])(CH3)2	109.3987	1.199	762	109.3987	1.439	762	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCCH)(CH3)	109.8814	1.803	7	109.8814	3.252	7	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	109.4491	1.643	35	109.4491	2.700	35	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	109.4460	0.038	7	109.4460	0.001	7	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	109.4510	0.031	6	109.4510	0.001	6	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	109.4627	0.016	4	109.4627	0.000	4	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)2	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CH3)2	109.5618	0.639	740	109.5618	0.408	740	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRuHH)(CH3)	C(NC[6a]C)(H)3	H(CHHN)	N(C[6a]C[6a]2)(CRuHH)(CH3)	109.4570	0.048	3	109.4570	0.002	3	109.4795	0.950	1600	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[5]-4:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	109.4590	0.021	6	109.4590	0.000	6	109.4674	0.000	14	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[5]-4:C-4:	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[5]C[5]2N)(CH3)	C(NC[6a]C[5])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[5]C[5]2N)(CH3)	109.4737	0.011	8	109.4737	0.000	8	109.4674	0.000	14	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[5a,6a]N[6a])(C[6]C[6]2H)(CH3)	109.4753	0.007	3	109.4753	0.000	3	109.4567	0.001	12	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:C[6]-4:C-4:	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	C(NC[6a]C[6])(H)3	H(CHHN)	N(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)	109.4506	0.037	9	109.4506	0.001	9	109.4567	0.001	12	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:P-4:C-4:	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PPdNO)(CH3)	C(NC[6a]P)(H)3	H(CHHN)	N(C[6a]C[6a]2)(PPdNO)(CH3)	109.4463	0.017	3	109.4463	0.000	3	109.4463	0.000	3	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6,6a]C[6a])(SC[6a]OO)(CH3)	109.4772	0.036	6	109.4772	0.001	6	109.5788	0.859	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SCOO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SCOO)(CH3)	109.4840	0.030	5	109.4840	0.001	5	109.5788	0.859	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SC[5]OO)(CH3)	109.4647	0.022	3	109.4647	0.000	3	109.5788	0.859	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CH3)	109.7400	1.506	11	109.7400	2.269	11	109.5788	0.859	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	C(NC[6a]S)(H)3	H(CHHN)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CH3)	109.4630	0.061	3	109.4630	0.004	3	109.5788	0.859	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	Ga-3:C-4:C-4:	C(NGaC)(H)3	H(CHHN)	N(GaNN)(CH3)2	C(NGaC)(H)3	H(CHHN)	N(GaNN)(CH3)2	109.4998	0.069	5	109.4998	0.005	5	109.4998	0.005	5	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NC[6a]H)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NC[6a]H)(CH3)2	109.4772	0.018	5	109.4772	0.000	5	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NCaC)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NCaC)(CH3)2	109.4675	0.035	12	109.4675	0.001	12	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NCoC)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NCoC)(CH3)2	109.4703	0.018	6	109.4703	0.000	6	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NCuC)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NCuC)(CH3)2	109.4718	0.060	8	109.4718	0.004	8	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NGa[4]2)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NGa[4]2)(CH3)2	109.4534	0.029	5	109.4534	0.001	5	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NGa[4]H)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NGa[4]H)(CH3)2	109.4564	0.039	8	109.4564	0.002	8	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NInSi)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NInSi)(CH3)2	109.4744	0.035	13	109.4744	0.001	13	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NNiC)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NNiC)(CH3)2	109.4840	0.047	9	109.4840	0.002	9	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NPtC)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NPtC)(CH3)2	109.5468	0.457	27	109.5468	0.209	27	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NRuC)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NRuC)(CH3)2	109.4462	0.041	5	109.4462	0.002	5	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NSi2)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NSi2)(CH3)2	109.4486	0.064	14	109.4486	0.004	14	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NSiH)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NSiH)(CH3)2	109.4750	0.035	26	109.4750	0.001	26	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-3:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NTi2)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NTi2)(CH3)2	109.6005	0.772	6	109.6005	0.596	6	109.4879	0.062	144	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:C-4:	C(NN[5]C)(H)3	H(CHHN)	N(N[5]C[5]2)(CH3)2	C(NN[5]C)(H)3	H(CHHN)	N(N[5]C[5]2)(CH3)2	108.1757	2.356	6	108.1757	5.549	6	108.9308	4.774	12	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[5]-3:C-4:C-4:	C(NN[5]C)(H)3	H(CHHN)	N(N[5]Si[5]2)(CH3)2	C(NN[5]C)(H)3	H(CHHN)	N(N[5]Si[5]2)(CH3)2	109.6858	1.894	6	109.6858	3.586	6	108.9308	4.774	12	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:C-4:	C(NN[5a]C)(H)3	H(CHHN)	N(N[5a]C[5a,6a]C[5a])(CH3)2	C(NN[5a]C)(H)3	H(CHHN)	N(N[5a]C[5a,6a]C[5a])(CH3)2	109.4832	0.037	10	109.4832	0.001	10	109.4683	0.002	54	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[5a]-3:C-4:C-4:	C(NN[5a]C)(H)3	H(CHHN)	N(N[5a]C[5a]2)(CH3)2	C(NN[5a]C)(H)3	H(CHHN)	N(N[5a]C[5a]2)(CH3)2	109.4649	0.040	44	109.4649	0.002	44	109.4683	0.002	54	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[6]-3:C-4:C-4:	C(NN[6]C)(H)3	H(CHHN)	N(N[6]C[6,6a]C[5,6])(CH3)2	C(NN[6]C)(H)3	H(CHHN)	N(N[6]C[6,6a]C[5,6])(CH3)2	109.6173	1.233	6	109.6173	1.519	6	109.6173	1.519	6	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[6a]-3:C-4:C-4:	C(NN[6a]C)(H)3	H(CHHN)	N(N[6a]C[6a,6a]C[6a])(CH3)2	C(NN[6a]C)(H)3	H(CHHN)	N(N[6a]C[6a,6a]C[6a])(CH3)2	109.4674	0.043	5	109.4674	0.002	5	109.4674	0.002	5	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	O[5]-3:C-4:C-4:	C(NO[5]C)(H)3	H(CHHN)	N(O[5]Ga[5]2)(CH3)2	C(NO[5]C)(H)3	H(CHHN)	N(O[5]Ga[5]2)(CH3)2	111.7137	1.808	6	111.7137	3.270	6	111.7137	3.270	6	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PB[5a]N)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PB[5a]N)(CH3)2	109.4703	0.043	9	109.4703	0.002	9	109.4653	0.002	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[5]C)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[5]C)(CH3)2	109.4428	0.032	4	109.4428	0.001	4	109.4653	0.002	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCCH)(CH3)	109.4617	0.039	3	109.4617	0.001	3	109.4653	0.002	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCHH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CCHH)(CH3)	109.4540	0.078	3	109.4540	0.006	3	109.4653	0.002	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[6a]N)(CH3)2	109.4753	0.047	9	109.4753	0.002	9	109.4653	0.002	28	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-3:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,5]C[5])(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,5]C[5])(CH3)2	109.4690	0.039	20	109.4690	0.002	20	109.4629	0.002	25	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	3:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-3:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5x3,6x5,20x6]C[5])(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5x3,6x5,20x6]C[5])(CH3)2	109.4386	0.046	5	109.4386	0.002	5	109.4629	0.002	25	109.4836	0.835	2129	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:1:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(NHH)(H)3	H(CHHN)	N(CH3)(H)2	C(NHH)(H)3	H(CHHN)	N(CH3)(H)2	109.5138	0.249	48	109.5138	0.062	48	109.5138	0.062	48	109.5114	0.056	53	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:1:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:O-1:O-1:	C(NOO)(H)3	H(CHHN)	N(CH3)(O)2	C(NOO)(H)3	H(CHHN)	N(CH3)(O)2	109.4892	0.029	5	109.4892	0.001	5	109.4892	0.001	5	109.5114	0.056	53	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:2:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:Se-2:Se-2:	C(NSe2)(H)3	H(CHHN)	N(CH3)(SeN)2	C(NSe2)(H)3	H(CHHN)	N(CH3)(SeN)2	109.4715	0.028	6	109.4715	0.001	6	109.4715	0.001	6	109.4715	0.001	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)(CNO)(H)	C(NCH)(H)3	H(CHHN)	N(CH3)(CNO)(H)	109.4777	0.019	3	109.4777	0.000	3	109.4777	0.000	3	109.4671	0.001	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(NHN)(H)3	H(CHHN)	N(CH3)(NCH)(H)	C(NHN)(H)3	H(CHHN)	N(CH3)(NCH)(H)	109.4727	0.027	6	109.4727	0.001	6	109.4645	0.001	12	109.4671	0.001	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(NHN)(H)3	H(CHHN)	N(CH3)(NNO)(H)	C(NHN)(H)3	H(CHHN)	N(CH3)(NNO)(H)	109.4603	0.028	3	109.4603	0.001	3	109.4645	0.001	12	109.4671	0.001	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(NHN)(H)3	H(CHHN)	N(CH3)(NPP)(H)	C(NHN)(H)3	H(CHHN)	N(CH3)(NPP)(H)	109.4523	0.012	3	109.4523	0.000	3	109.4645	0.001	12	109.4671	0.001	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNS)(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNS)(NC)	109.4420	0.020	3	109.4420	0.000	3	109.4640	0.001	5	109.5135	0.225	39	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)(CSS)(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)(CSS)(NC)	109.4970	0.014	2	109.4970	0.000	2	109.4640	0.001	5	109.5135	0.225	39	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OC)	C(NCO)(H)3	H(CHHN)	N(CH3)(CCO)(OC)	109.4758	0.034	22	109.4758	0.001	22	109.5207	0.259	34	109.5135	0.225	39	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CNO)(OC)	C(NCO)(H)3	H(CHHN)	N(CH3)(CNO)(OC)	109.4798	0.318	6	109.4798	0.101	6	109.5207	0.259	34	109.5135	0.225	39	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(CNS)(OH)	C(NCO)(H)3	H(CHHN)	N(CH3)(CNS)(OH)	109.9810	1.911	3	109.9810	3.652	3	109.5207	0.259	34	109.5135	0.225	39	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)(COO)(OP)	C(NCO)(H)3	H(CHHN)	N(CH3)(COO)(OP)	109.4717	0.017	3	109.4717	0.000	3	109.5207	0.259	34	109.5135	0.225	39	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NCH)	C(NCN)(H)3	H(CHHN)	N(CH3)(CNO)(NCH)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[6a]C)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[6a]C)(CH3)	109.4770	0.054	3	109.4770	0.003	3	109.4770	0.003	3	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:N-3:C-4:	C(NCN)(H)3	H(CHHN)	N(CCHH)(NPtC)(CH3)	C(NCN)(H)3	H(CHHN)	N(CCHH)(NPtC)(CH3)	109.4624	0.035	10	109.4624	0.001	10	109.4624	0.001	10	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Dy)(NDyC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Dy)(NDyC)(CH3)	109.4573	0.047	3	109.4573	0.002	3	109.4776	0.005	9	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Ho)(NHoC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Ho)(NHoC)(CH3)	109.4820	0.098	3	109.4820	0.010	3	109.4776	0.005	9	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:N-3:C-4:	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Tb)(NTbC)(CH3)	C(NC[5]N)(H)3	H(CHHN)	N(C[5]N[5]2Tb)(NTbC)(CH3)	109.4933	0.076	3	109.4933	0.006	3	109.4776	0.005	9	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P-3:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PC[6a]N)(CH3)	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NCoC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NCoC)(CH3)	109.4688	0.037	19	109.4688	0.001	19	109.4820	0.002	39	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NMnC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NMnC)(CH3)	109.4774	0.058	7	109.4774	0.003	7	109.4820	0.002	39	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NNiC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NNiC)(CH3)	109.5011	0.049	8	109.5011	0.002	8	109.4820	0.002	39	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:N-3:C-4:	C(NNP)(H)3	H(CHHN)	N(PNNS)(NZnC)(CH3)	C(NNP)(H)3	H(CHHN)	N(PNNS)(NZnC)(CH3)	109.5078	0.060	5	109.5078	0.004	5	109.4820	0.002	39	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:3:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:N-3:C-4:	C(NP[6]N)(H)3	H(CHHN)	N(P[6]N[6]2N)(NCuC)(CH3)	C(NP[6]N)(H)3	H(CHHN)	N(P[6]N[6]2N)(NCuC)(CH3)	109.4817	0.012	3	109.4817	0.000	3	109.4817	0.000	3	109.4781	0.002	65	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CCCH)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CCCH)(CH3)(H)	110.0415	1.065	12	110.0415	1.135	12	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CCHH)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CCHH)(CH3)(H)	109.4788	0.169	23	109.4788	0.028	23	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5,6]HH)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5,6]HH)(CH3)(H)	109.4787	0.023	3	109.4787	0.001	3	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[5]CH)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[5]CH)(CH3)(H)	109.4737	0.022	3	109.4737	0.000	3	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]2C)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]2C)(CH3)(H)	109.4710	0.022	4	109.4710	0.000	4	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]CC)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]CC)(CH3)(H)	109.4770	0.020	3	109.4770	0.000	3	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(H)	109.8745	1.525	18	109.8745	2.327	18	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CH3)2(H)	C(NCH)(H)3	H(CHHN)	N(CH3)2(H)	109.4278	0.353	34	109.4278	0.125	34	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(NCH)(H)3	H(CHHN)	N(CRuNS)(CH3)(H)	C(NCH)(H)3	H(CHHN)	N(CRuNS)(CH3)(H)	109.4533	0.044	3	109.4533	0.002	3	109.5954	0.609	103	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(NHP)(H)3	H(CHHN)	N(CH3)(PO3)(H)	C(NHP)(H)3	H(CHHN)	N(CH3)(PO3)(H)	109.4570	0.006	2	109.4570	0.000	2	109.4570	0.000	2	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[5,6]-4:C-4:H-1:	C(NC[5,6]H)(H)3	H(CHHN)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C(NC[5,6]H)(H)3	H(CHHN)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	109.4640	0.037	9	109.4640	0.001	9	109.4640	0.001	9	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6,6]-4:C-4:H-1:	C(NC[6,6]H)(H)3	H(CHHN)	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	C(NC[6,6]H)(H)3	H(CHHN)	N(C[6,6]C[6,6]C[6]2)(CH3)(H)	109.4583	0.047	3	109.4583	0.002	3	109.4583	0.002	3	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(H)	109.4803	0.037	20	109.4803	0.001	20	109.4799	0.001	22	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6a]C[6]2)(CH3)(H)	C(NC[6]H)(H)3	H(CHHN)	N(C[6]C[6a]C[6]2)(CH3)(H)	109.4760	0.004	2	109.4760	0.000	2	109.4799	0.001	22	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	N-4:C-4:H-1:	C(NHN)(H)3	H(CHHN)	N(NIrHH)(CH3)(H)	C(NHN)(H)3	H(CHHN)	N(NIrHH)(CH3)(H)	109.4410	0.030	3	109.4410	0.001	3	109.4747	0.002	7	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	N-4:C-4:H-1:	C(NHN)(H)3	H(CHHN)	N(NRuHH)(CH3)(H)	C(NHN)(H)3	H(CHHN)	N(NRuHH)(CH3)(H)	109.5000	0.037	4	109.5000	0.001	4	109.4747	0.002	7	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	N[4]-4:C-4:H-1:	C(NN[4]H)(H)3	H(CHHN)	N(N[4]Ga[4]2H)(CH3)(H)	C(NN[4]H)(H)3	H(CHHN)	N(N[4]Ga[4]2H)(CH3)(H)	109.4863	0.034	6	109.4863	0.001	6	109.4863	0.001	6	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(NHP)(H)3	H(CHHN)	N(PIrOO)(CH3)(H)	C(NHP)(H)3	H(CHHN)	N(PIrOO)(CH3)(H)	109.4772	0.039	6	109.4772	0.002	6	109.4734	0.225	12	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(NHP)(H)3	H(CHHN)	N(PNNO)(CH3)(H)	C(NHP)(H)3	H(CHHN)	N(PNNO)(CH3)(H)	109.4697	0.702	6	109.4697	0.492	6	109.4734	0.225	12	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:Cl-1:	C(NClS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(Cl)	C(NClS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(Cl)	109.4763	0.025	3	109.4763	0.001	3	109.4763	0.001	3	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)(H)3	H(CHHN)	N(SCOO)(CH3)(H)	C(NHS)(H)3	H(CHHN)	N(SCOO)(CH3)(H)	109.4808	0.047	9	109.4808	0.002	9	109.4706	0.002	22	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(H)	C(NHS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(H)	109.4613	0.018	6	109.4613	0.000	6	109.4706	0.002	22	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)(H)3	H(CHHN)	N(SNOO)(CH3)(H)	C(NHS)(H)3	H(CHHN)	N(SNOO)(CH3)(H)	109.4746	0.051	5	109.4746	0.003	5	109.4706	0.002	22	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:1:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)(H)3	H(CHHN)	N(SN[5]OO)(CH3)(H)	C(NHS)(H)3	H(CHHN)	N(SN[5]OO)(CH3)(H)	109.4430	0.008	2	109.4430	0.000	2	109.4706	0.002	22	109.5400	0.348	189	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CC)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CC)	107.4655	2.845	6	107.4655	8.096	6	109.5105	1.757	120	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CN)	109.7640	1.076	60	109.7640	1.159	60	109.5105	1.757	120	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CO)	109.4541	1.217	49	109.4541	1.481	49	109.5105	1.757	120	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CPt)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CPt)	109.4748	0.054	5	109.4748	0.003	5	109.5105	1.757	120	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NC)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NC)	109.4657	0.035	41	109.4657	0.001	41	109.4820	0.294	80	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NSi)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NSi)	109.4637	0.041	10	109.4637	0.002	10	109.4820	0.294	80	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NTa)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NTa)	109.5255	1.510	11	109.5255	2.280	11	109.4820	0.294	80	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NTi)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NTi)	109.4652	0.019	8	109.4652	0.000	8	109.4820	0.294	80	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NV)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NV)	109.4741	0.034	7	109.4741	0.001	7	109.4820	0.294	80	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-2:	C(NCN)(H)3	H(CHHN)	N(CRuNS)(CH3)(NC)	C(NCN)(H)3	H(CHHN)	N(CRuNS)(CH3)(NC)	109.6673	0.342	3	109.6673	0.117	3	109.4820	0.294	80	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CCHH)(CH3)(OC)	C(NCO)(H)3	H(CHHN)	N(CCHH)(CH3)(OC)	109.4530	0.030	3	109.4530	0.001	3	108.9549	5.435	74	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CCHH)(CH3)(OH)	C(NCO)(H)3	H(CHHN)	N(CCHH)(CH3)(OH)	109.4805	0.036	2	109.4805	0.001	2	108.9549	5.435	74	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)2(OGe)	C(NCO)(H)3	H(CHHN)	N(CH3)2(OGe)	109.4370	1.405	21	109.4370	1.973	21	108.9549	5.435	74	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(H)3	H(CHHN)	N(CH3)2(OSi)	C(NCO)(H)3	H(CHHN)	N(CH3)2(OSi)	108.6909	2.720	48	108.6909	7.399	48	108.9549	5.435	74	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:N-2:	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(NC)	C(NC[6]N)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)(NC)	109.4954	0.019	5	109.4954	0.000	5	109.4954	0.000	5	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-2:	C(NNP)(H)3	H(CHHN)	N(PC[6a]NO)(CH3)(NC)	C(NNP)(H)3	H(CHHN)	N(PC[6a]NO)(CH3)(NC)	109.4497	0.037	3	109.4497	0.001	3	109.4479	0.001	7	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-2:	C(NNP)(H)3	H(CHHN)	N(PNNS)(CH3)(NC)	C(NNP)(H)3	H(CHHN)	N(PNNS)(CH3)(NC)	109.4465	0.028	4	109.4465	0.001	4	109.4479	0.001	7	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:2:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:C-2:	C(NP[6]C)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(CH)	C(NP[6]C)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(CH)	111.5473	11.186	3	111.5473	125.131	3	111.5473	125.131	3	109.3797	3.159	289	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNN)	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)(CNN)	109.4743	0.023	3	109.4743	0.001	3	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCC)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCC)	109.4462	0.051	6	109.4462	0.003	6	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCN)	109.4780	0.034	5	109.4780	0.001	5	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CCO)	109.4373	0.083	6	109.4373	0.007	6	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHN)	109.4700	0.039	3	109.4700	0.002	3	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CHO)	109.4645	0.404	38	109.4645	0.163	38	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNN)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNN)	109.5064	0.559	167	109.5064	0.313	167	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNO)	C(NCC)(H)3	H(CHHN)	N(CH3)2(CNO)	110.2427	1.526	12	110.2427	2.329	12	109.5319	0.377	240	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CCHH)(CH3)(NCH)	C(NCN)(H)3	H(CHHN)	N(CCHH)(CH3)(NCH)	109.4652	0.047	8	109.4652	0.002	8	109.2804	1.452	60	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CCHH)(CH3)(NNO)	C(NCN)(H)3	H(CHHN)	N(CCHH)(CH3)(NNO)	109.4865	0.016	2	109.4865	0.000	2	109.2804	1.452	60	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(NCH)	C(NCN)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)(NCH)	109.4881	0.038	8	109.4881	0.001	8	109.2804	1.452	60	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NCH)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NCH)	109.4697	0.035	15	109.4697	0.001	15	109.2804	1.452	60	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NHP)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NHP)	109.4676	0.055	9	109.4676	0.003	9	109.2804	1.452	60	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)(H)3	H(CHHN)	N(CN[5a]HH)(CH3)(NOO)	C(NCN)(H)3	H(CHHN)	N(CN[5a]HH)(CH3)(NOO)	108.8316	2.175	18	108.8316	4.732	18	109.2804	1.452	60	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(NCP)(H)3	H(CHHN)	N(CCHH)(CH3)(PCC)	C(NCP)(H)3	H(CHHN)	N(CCHH)(CH3)(PCC)	109.4940	0.052	3	109.4940	0.003	3	110.4902	9.513	27	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(NCP)(H)3	H(CHHN)	N(CH3)2(PNN)	C(NCP)(H)3	H(CHHN)	N(CH3)2(PNN)	110.6147	3.257	24	110.6147	10.608	24	110.4902	9.513	27	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(NCS)(H)3	H(CHHN)	N(CCCH)(CH3)(SCO)	C(NCS)(H)3	H(CHHN)	N(CCCH)(CH3)(SCO)	109.4919	0.044	7	109.4919	0.002	7	109.4819	0.010	101	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(NCS)(H)3	H(CHHN)	N(CC[6a]2H)(CH3)(SCO)	C(NCS)(H)3	H(CHHN)	N(CC[6a]2H)(CH3)(SCO)	109.4730	0.000	1	109.4730	0.000	1	109.4819	0.010	101	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(NCS)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(SCO)	C(NCS)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)(SCO)	109.4840	0.052	3	109.4840	0.003	3	109.4819	0.010	101	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(NCS)(H)3	H(CHHN)	N(CH3)2(SNN)	C(NCS)(H)3	H(CHHN)	N(CH3)2(SNN)	109.4812	0.106	90	109.4812	0.011	90	109.4819	0.010	101	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:S-3:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	108.5885	7.941	3	108.5885	63.064	3	108.5885	63.064	3	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PBCC)(CH3)(NCP)	C(NNP)(H)3	H(CHHN)	N(PBCC)(CH3)(NCP)	109.4550	0.026	4	109.4550	0.001	4	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PC[6a]2Cr)(CH3)(NCP)	C(NNP)(H)3	H(CHHN)	N(PC[6a]2Cr)(CH3)(NCP)	109.4923	0.010	3	109.4923	0.000	3	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PFeCC)(CH3)(NHP)	C(NNP)(H)3	H(CHHN)	N(PFeCC)(CH3)(NHP)	110.2670	1.347	6	110.2670	1.814	6	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PNNO)(CH3)(NHH)	C(NNP)(H)3	H(CHHN)	N(PNNO)(CH3)(NHH)	109.1120	1.772	6	109.1120	3.139	6	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PNNS)(CH3)(NHH)	C(NNP)(H)3	H(CHHN)	N(PNNS)(CH3)(NHH)	109.4740	0.024	2	109.4740	0.001	2	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(POOS)(CH3)(NCH)	C(NNP)(H)3	H(CHHN)	N(POOS)(CH3)(NCH)	109.8778	3.819	6	109.8778	14.588	6	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:N-3:	C(NNP)(H)3	H(CHHN)	N(PPtOO)(CH3)(NCP)	C(NNP)(H)3	H(CHHN)	N(PPtOO)(CH3)(NCP)	109.4833	0.027	3	109.4833	0.001	3	109.6412	3.531	30	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:N-3:	C(NP[6]N)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(NHH)	C(NP[6]N)(H)3	H(CHHN)	N(P[6]N[6]2N)(CH3)(NHH)	109.7468	1.932	18	109.7468	3.734	18	109.7468	3.734	18	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCH)	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCH)	109.5120	0.040	2	109.5120	0.002	2	109.4859	0.001	21	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCN)	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)(CCN)	109.5160	0.024	3	109.5160	0.001	3	109.4859	0.001	21	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCN)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(CCN)	109.4770	0.037	16	109.4770	0.001	16	109.4859	0.001	21	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:3:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:N-3:	C(NNS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(NCH)	C(NNS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)(NCH)	109.4575	0.040	2	109.4575	0.002	2	109.4575	0.002	2	109.5497	1.495	502	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[5,5]-4:C-4:C-4:	C(NB[5,5]C)(H)3	H(CHHN)	N(B[5,5]B[5,5]N[5,6]2)(CH3)2	C(NB[5,5]C)(H)3	H(CHHN)	N(B[5,5]B[5,5]N[5,6]2)(CH3)2	109.4698	0.013	5	109.4698	0.000	5	109.4698	0.000	5	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[5a]-4:C-4:C-4:	C(NB[5a]C)(H)3	H(CHHN)	N(B[5a]B[5a]S[5a]2)(CH3)2	C(NB[5a]C)(H)3	H(CHHN)	N(B[5a]B[5a]S[5a]2)(CH3)2	109.4664	0.031	5	109.4664	0.001	5	109.4664	0.001	5	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CAlNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CAlNN)(CH3)2	109.4917	0.040	7	109.4917	0.002	7	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CBHH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CBHH)(CH3)2	109.4745	0.043	4	109.4745	0.002	4	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC3)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC3)(CH3)2	109.4766	0.033	5	109.4766	0.001	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CCCH)(CCHH)(CH3)	109.4658	0.028	5	109.4658	0.001	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CCCH)(CH3)2	109.4988	0.955	91	109.4988	0.911	91	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CCHH)(CH3)2	109.5177	0.876	1156	109.5177	0.768	1156	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CCHH)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CCHH)2(CH3)	109.4837	0.781	215	109.4837	0.610	215	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[3]HH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[3]HH)(CH3)2	109.4652	0.031	8	109.4652	0.001	8	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]CH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]CH)(CH3)2	109.5212	0.727	163	109.5212	0.529	163	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)(CH3)2	109.6295	1.349	228	109.6295	1.821	228	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5]HH)2(CH3)	109.4838	0.053	6	109.4838	0.003	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]CH)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5a]CH)(CCHH)(CH3)	109.4885	0.018	2	109.4885	0.000	2	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)(CC[5]HH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)(CC[5]HH)(CH3)	109.4980	0.027	3	109.4980	0.001	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)(CH3)2	109.4704	0.058	49	109.4704	0.003	49	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[5a]HH)2(CH3)	109.4719	0.048	30	109.4719	0.002	30	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]CH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6]CH)(CH3)2	109.4846	0.016	7	109.4846	0.000	7	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)(CCHH)(CH3)	109.5178	0.703	6	109.5178	0.494	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)(CH3)2	109.5977	0.755	51	109.5977	0.570	51	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6]HH)2(CH3)	109.3088	0.554	22	109.3088	0.307	22	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]2H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]2H)(CH3)2	109.4741	0.027	8	109.4741	0.001	8	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CC)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]CC)(CH3)2	109.7159	0.629	14	109.7159	0.396	14	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CCCH)(CH3)	109.4517	1.018	6	109.4517	1.037	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CCHH)(CH3)	110.2441	2.534	14	110.2441	6.423	14	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CC[5]CH)(CH3)	109.4722	0.049	5	109.4722	0.002	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	109.4667	0.025	11	109.4667	0.001	11	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]CH)(CH3)2	109.5086	0.170	13	109.5086	0.029	13	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C[5]H)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]C[5]H)(CH3)2	109.4579	0.045	15	109.4579	0.002	15	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]C[6]O)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]C[6]O)(CH3)2	109.4678	0.028	6	109.4678	0.001	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CCCH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CCCH)(CH3)	109.4662	0.035	101	109.4662	0.001	101	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CCHH)(CH3)	109.5296	0.667	110	109.5296	0.445	110	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[5]CC)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CC[5]CC)(CH3)	109.4877	0.025	3	109.4877	0.001	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CH3)2	109.4998	0.322	493	109.4998	0.103	493	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CHHN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CHHN)(CH3)	109.4490	0.015	3	109.4490	0.000	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CHHP)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CHHP)(CH3)	109.4743	0.011	3	109.4743	0.000	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)(CN[5a]HH)(CH3)	109.4785	0.018	2	109.4785	0.000	2	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CC[6a]HH)2(CH3)	109.5804	0.705	58	109.5804	0.497	58	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CDyNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CDyNN)(CH3)2	109.5035	0.022	2	109.5035	0.000	2	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CErNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CErNN)(CH3)2	109.4780	0.041	7	109.4780	0.002	7	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CFFN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CFFN)(CH3)2	108.8058	2.367	6	108.8058	5.600	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CFeCC)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CFeCC)(CH3)2	110.8312	2.489	6	110.8312	6.196	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CFeHP)(CHHP)(CH3)	C(NCC)(H)3	H(CHHN)	N(CFeHP)(CHHP)(CH3)	109.4643	0.038	3	109.4643	0.001	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CGdNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CGdNN)(CH3)2	109.4360	0.112	2	109.4360	0.012	2	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CH3)3	C(NCC)(H)3	H(CHHN)	N(CH3)3	108.8012	1.468	19	108.8012	2.155	19	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHHN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHHN)(CH3)2	109.4626	0.016	9	109.4626	0.000	9	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHHN)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CHHN)2(CH3)	110.0402	1.952	13	110.0402	3.811	13	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHHO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHHO)(CH3)2	109.4820	0.033	6	109.4820	0.001	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHHP)(CHHS)(CH3)	C(NCC)(H)3	H(CHHN)	N(CHHP)(CHHS)(CH3)	109.5305	0.040	2	109.5305	0.002	2	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHHP)2(CH3)	C(NCC)(H)3	H(CHHN)	N(CHHP)2(CH3)	109.5498	0.570	105	109.5498	0.324	105	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHOU)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHOU)(CH3)2	109.4605	0.037	6	109.4605	0.001	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHOY)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHOY)(CH3)2	107.9615	2.712	6	107.9615	7.353	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHPP)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHPP)(CH3)2	109.4620	0.058	24	109.4620	0.003	24	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHfNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CHfNN)(CH3)2	109.4756	0.069	18	109.4756	0.005	18	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CHfNO)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CHfNO)(CCHH)(CH3)	109.4740	0.066	6	109.4740	0.004	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CIrHH)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CIrHH)(CCHH)(CH3)	109.4650	0.031	3	109.4650	0.001	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CIrNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CIrNN)(CH3)2	109.4422	0.032	5	109.4422	0.001	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CLiNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CLiNN)(CH3)2	109.4714	0.038	5	109.4714	0.001	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CMgNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CMgNN)(CH3)2	109.4727	0.049	14	109.4727	0.002	14	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CNNW)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CNNW)(CH3)2	109.4730	0.029	6	109.4730	0.001	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CNNY)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CNNY)(CH3)2	109.4473	0.032	3	109.4473	0.001	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CPuCO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CPuCO)(CH3)2	109.5031	0.050	12	109.5031	0.003	12	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSSW)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSSW)(CH3)2	108.7292	0.445	6	108.7292	0.198	6	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CScNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CScNN)(CH3)2	109.4767	0.039	9	109.4767	0.001	9	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSiHH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSiHH)(CH3)2	110.0994	1.627	11	110.0994	2.649	11	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSiHH)(CHHN)(CH3)	C(NCC)(H)3	H(CHHN)	N(CSiHH)(CHHN)(CH3)	110.0413	1.534	3	110.0413	2.355	3	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSnHH)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSnHH)(CH3)2	109.4779	0.036	8	109.4779	0.001	8	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSnNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSnNN)(CH3)2	109.4663	0.033	13	109.4663	0.001	13	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CSnNO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CSnNO)(CH3)2	109.4672	0.023	5	109.4672	0.001	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTaNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTaNN)(CH3)2	109.6227	0.625	40	109.6227	0.391	40	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CThCO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CThCO)(CH3)2	109.4368	0.056	4	109.4368	0.003	4	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTiCN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTiCN)(CH3)2	109.4818	0.046	5	109.4818	0.002	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTiNN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTiNN)(CH3)2	109.4633	0.034	16	109.4633	0.001	16	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CTiNO)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CTiNO)(CH3)2	109.4364	0.030	10	109.4364	0.001	10	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CZrCN)(CH3)2	C(NCC)(H)3	H(CHHN)	N(CZrCN)(CH3)2	109.4906	0.034	5	109.4906	0.001	5	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(H)3	H(CHHN)	N(CZrNO)(CCHH)(CH3)	C(NCC)(H)3	H(CHHN)	N(CZrNO)(CCHH)(CH3)	109.4804	0.067	10	109.4804	0.005	10	109.5175	0.651	3356	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:N-4:	C(NCN)(H)3	H(CHHN)	N(CH3)2(NH3)	C(NCN)(H)3	H(CHHN)	N(CH3)2(NH3)	109.4603	0.020	4	109.4603	0.000	4	109.4603	0.000	4	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(NCP)(H)3	H(CHHN)	N(CCHH)(CH3)(PN3)	C(NCP)(H)3	H(CHHN)	N(CCHH)(CH3)(PN3)	109.4706	0.044	7	109.4706	0.002	7	109.9063	1.229	76	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(NCP)(H)3	H(CHHN)	N(CH3)2(PN3)	C(NCP)(H)3	H(CHHN)	N(CH3)2(PN3)	109.9798	1.184	65	109.9798	1.402	65	109.9063	1.229	76	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(NCP)(H)3	H(CHHN)	N(CH3)2(PO3)	C(NCP)(H)3	H(CHHN)	N(CH3)2(PO3)	109.4742	0.037	4	109.4742	0.001	4	109.9063	1.229	76	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CCHH)(PHNN)(CH3)	C(NCP)(H)3	H(CHHN)	N(CCHH)(PHNN)(CH3)	109.4615	0.009	2	109.4615	0.000	2	109.6389	0.420	41	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CCHH)(PNNO)(CH3)	C(NCP)(H)3	H(CHHN)	N(CCHH)(PNNO)(CH3)	109.4897	0.041	10	109.4897	0.002	10	109.6389	0.420	41	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CC[6a]HH)(PNNO)(CH3)	C(NCP)(H)3	H(CHHN)	N(CC[6a]HH)(PNNO)(CH3)	109.7632	0.852	23	109.7632	0.725	23	109.6389	0.420	41	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(NCP)(H)3	H(CHHN)	N(CC[6a]HH)(PNOO)(CH3)	C(NCP)(H)3	H(CHHN)	N(CC[6a]HH)(PNOO)(CH3)	109.4702	0.028	6	109.4702	0.001	6	109.6389	0.420	41	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CCHH)(SCOO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CCHH)(SCOO)(CH3)	109.4600	0.018	3	109.4600	0.000	3	109.4639	0.001	17	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]CH)(SC[6a]OO)(CH3)	109.4597	0.047	3	109.4597	0.002	3	109.4639	0.001	17	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]HH)(SC[6a]OO)(CH3)	109.4588	0.043	8	109.4588	0.002	8	109.4639	0.001	17	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(H)3	H(CHHN)	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(NCS)(H)3	H(CHHN)	N(CC[6a]HS)(SC[6a]OO)(CH3)	109.4860	0.021	3	109.4860	0.000	3	109.4639	0.001	17	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[3]-4:S-4:C-4:	C(NC[3]S)(H)3	H(CHHN)	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	C(NC[3]S)(H)3	H(CHHN)	N(C[3]C[3]2C[5])(SC[6a]OO)(CH3)	109.4677	0.043	3	109.4677	0.002	3	109.4677	0.002	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4,5]-4:C-4:C-4:	C(NC[4,5]C)(H)3	H(CHHN)	N(C[4,5]Ge[4,5]C[4]C[5])(CH3)2	C(NC[4,5]C)(H)3	H(CHHN)	N(C[4,5]Ge[4,5]C[4]C[5])(CH3)2	109.4654	0.061	5	109.4654	0.004	5	109.4654	0.004	5	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-4:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4]2C[5])(CH3)2	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4]2C[5])(CH3)2	109.4691	0.026	7	109.4691	0.001	7	109.4677	0.001	10	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[4]-4:C-4:C-4:	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C(NC[4]C)(H)3	H(CHHN)	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	109.4643	0.015	3	109.4643	0.000	3	109.4677	0.001	10	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5,6]-4:C-4:C-4:	C(NC[5,6]C)(H)3	H(CHHN)	N(C[5,6]C[5,6]C[6]O[5])(CH3)2	C(NC[5,6]C)(H)3	H(CHHN)	N(C[5,6]C[5,6]C[6]O[5])(CH3)2	109.4780	0.037	6	109.4780	0.001	6	109.4780	0.001	6	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5]2)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5]2)(CH3)2	109.4620	0.038	5	109.4620	0.001	5	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5]Zr)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,5]C[5]Zr)(CH3)2	109.4758	0.034	5	109.4758	0.001	5	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5,5]H)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5,5]H)(CH3)2	109.4776	0.054	5	109.4776	0.003	5	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]C[6a]O[5])(CH3)2	109.4813	0.045	4	109.4813	0.002	4	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]O[5]H)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5,6a]O[5]H)(CH3)2	109.4716	0.024	5	109.4716	0.001	5	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Fe)(CH3)2	109.4780	0.042	14	109.4780	0.002	14	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Mn)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Mn)(CH3)2	109.4633	0.013	8	109.4633	0.000	8	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Mo)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Mo)(CH3)2	109.4514	0.030	9	109.4514	0.001	9	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Ru)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Ru)(CH3)2	109.4583	0.031	11	109.4583	0.001	11	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Ti)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Ti)(CH3)2	109.4582	0.038	5	109.4582	0.001	5	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Zr)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]2Zr)(CH3)2	109.4730	0.037	4	109.4730	0.001	4	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]O[5]H)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[5]O[5]H)(CH3)2	109.4755	0.008	2	109.4755	0.000	2	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[6a]C[5]O[5])(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]C[6a]C[5]O[5])(CH3)2	109.4750	0.022	4	109.4750	0.000	4	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]Ge[4,5]C[5]C)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]Ge[4,5]C[5]C)(CH3)2	109.4922	0.044	6	109.4922	0.002	6	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5,5a]C[5]H)(CH3)2	C(NC[5]C)(H)3	H(CHHN)	N(C[5]N[5,5a]C[5]H)(CH3)2	109.4925	0.014	4	109.4925	0.000	4	109.4705	0.001	91	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:P-4:C-4:	C(NC[5]P)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C(NC[5]P)(H)3	H(CHHN)	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	109.4807	0.026	3	109.4807	0.001	3	109.4807	0.001	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[5]-4:S-4:C-4:	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]O[5]H)(SCOO)(CH3)	C(NC[5]S)(H)3	H(CHHN)	N(C[5]C[5]O[5]H)(SCOO)(CH3)	109.4960	0.034	3	109.4960	0.001	3	109.4960	0.001	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6,6]-4:C-4:C-4:	C(NC[6,6]C)(H)3	H(CHHN)	N(C[6,6]C[3x6]2H)(CH3)2	C(NC[6,6]C)(H)3	H(CHHN)	N(C[6,6]C[3x6]2H)(CH3)2	109.4754	0.022	12	109.4754	0.000	12	109.4771	0.000	15	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6,6]-4:C-4:C-4:	C(NC[6,6]C)(H)3	H(CHHN)	N(C[6,6]C[6,6]C[6]O[6])(CH3)2	C(NC[6,6]C)(H)3	H(CHHN)	N(C[6,6]C[6,6]C[6]O[6])(CH3)2	109.4837	0.027	3	109.4837	0.001	3	109.4771	0.000	15	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6,6]H)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[5a,6]C[6,6]H)(CH3)2	109.4862	0.020	4	109.4862	0.000	4	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6]C[6]H)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6]C[6]H)(CH3)2	109.4880	0.029	3	109.4880	0.001	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	109.4523	0.016	3	109.4523	0.000	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6a]N[6]H)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6,6a]N[6]H)(CH3)2	109.4776	0.022	5	109.4776	0.000	5	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Cr)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Cr)(CH3)2	110.3290	1.485	20	110.3290	2.205	20	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Fe)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Fe)(CH3)2	109.4780	0.036	3	109.4780	0.001	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC3)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC3)(CH3)	112.9550	2.210	3	112.9550	4.883	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CCHH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CCHH)(CH3)	109.4917	0.016	3	109.4917	0.000	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[5]HH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[5]HH)(CH3)	109.4780	0.059	3	109.4780	0.004	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]CC)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]CC)(CH3)	109.4750	0.030	3	109.4750	0.001	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	109.4935	1.148	34	109.4935	1.317	34	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CH3)2	109.5106	1.708	142	109.5106	2.918	142	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CHHP)(CH3)	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2H)(CHHP)(CH3)	109.4600	0.021	3	109.4600	0.000	3	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Pd)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Pd)(CH3)2	109.4516	0.024	9	109.4516	0.001	9	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Rh)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Rh)(CH3)2	111.4240	1.390	6	111.4240	1.932	6	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Ru)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]2Ru)(CH3)2	109.4594	0.053	17	109.4594	0.003	17	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]3)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]3)(CH3)2	109.4666	0.026	7	109.4666	0.001	7	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]O[6]H)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6]O[6]H)(CH3)2	109.4652	0.032	5	109.4652	0.001	5	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6a]C[6]2)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]C[6a]C[6]2)(CH3)2	109.4662	0.053	5	109.4662	0.003	5	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[5a,6]C[6]H)(CH3)2	C(NC[6]C)(H)3	H(CHHN)	N(C[6]N[5a,6]C[6]H)(CH3)2	110.5155	2.421	6	110.5155	5.863	6	109.6530	2.180	284	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(H)3	H(CHHN)	N(C[6]C[6]2O[6])(C[6]C[6]2H)(CH3)	C(NC[6]2)(H)3	H(CHHN)	N(C[6]C[6]2O[6])(C[6]C[6]2H)(CH3)	109.8093	0.882	3	109.8093	0.777	3	109.8093	0.777	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PNNO)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PNNO)(CH3)	109.5261	0.410	32	109.5261	0.168	32	109.5244	0.163	33	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P-4:C-4:	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PNOO)(CH3)	C(NC[6]P)(H)3	H(CHHN)	N(C[6]C[6]2H)(PNOO)(CH3)	109.4700	0.000	1	109.4700	0.000	1	109.5244	0.163	33	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:P[6]-4:C-4:	C(NC[6]P[6])(H)3	H(CHHN)	N(C[6]C[6]2H)(P[6]N[6]2O)(CH3)	C(NC[6]P[6])(H)3	H(CHHN)	N(C[6]C[6]2H)(P[6]N[6]2O)(CH3)	110.0177	1.311	3	110.0177	1.720	3	110.0177	1.720	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	C(NC[6]S)(H)3	H(CHHN)	N(C[6]C[6]2H)(SC[6a]OO)(CH3)	109.4690	0.028	8	109.4690	0.001	8	109.4690	0.001	8	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Ga[5,5]-4:C-4:C-4:	C(NGa[5,5]C)(H)3	H(CHHN)	N(Ga[5,5]O[5,5]N[5]2)(CH3)2	C(NGa[5,5]C)(H)3	H(CHHN)	N(Ga[5,5]O[5,5]N[5]2)(CH3)2	109.4537	0.028	3	109.4537	0.001	3	109.4537	0.001	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Ga[6]-4:C-4:C-4:	C(NGa[6]C)(H)3	H(CHHN)	N(Ga[6]N[6]O[6]N)(CH3)2	C(NGa[6]C)(H)3	H(CHHN)	N(Ga[6]N[6]O[6]N)(CH3)2	109.4664	0.025	8	109.4664	0.001	8	109.4664	0.001	8	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Ge-4:C-4:C-4:	C(NGeC)(H)3	H(CHHN)	N(GeC[6a]NN)(CCHH)(CH3)	C(NGeC)(H)3	H(CHHN)	N(GeC[6a]NN)(CCHH)(CH3)	111.1912	3.745	9	111.1912	14.023	9	110.4442	8.245	16	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Ge-4:C-4:C-4:	C(NGeC)(H)3	H(CHHN)	N(GeN3)(CH3)2	C(NGeC)(H)3	H(CHHN)	N(GeN3)(CH3)2	109.4837	0.023	7	109.4837	0.001	7	110.4442	8.245	16	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-4:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NFe2C)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NFe2C)(CH3)2	109.5830	0.337	6	109.5830	0.114	6	109.5369	0.055	12	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	N-4:C-4:C-4:	C(NCN)(H)3	H(CHHN)	N(NPt2H)(CH3)2	C(NCN)(H)3	H(CHHN)	N(NPt2H)(CH3)2	109.4908	0.055	6	109.4908	0.003	6	109.5369	0.055	12	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	N[4]-4:C-4:C-4:	C(NN[4]C)(H)3	H(CHHN)	N(N[4]Ga[4]2H)(CH3)2	C(NN[4]C)(H)3	H(CHHN)	N(N[4]Ga[4]2H)(CH3)2	109.8972	1.130	20	109.8972	1.276	20	109.8972	1.276	20	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PBNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PBNN)(CH3)2	109.6228	3.524	12	109.6228	12.417	12	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PBrNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PBrNN)(CH3)2	109.4679	0.031	8	109.4679	0.001	8	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PCCW)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PCCW)(CH3)2	109.4790	0.038	7	109.4790	0.001	7	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PCNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PCNN)(CH3)2	109.4870	0.041	10	109.4870	0.002	10	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PCOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PCOO)(CH3)2	109.4565	0.021	4	109.4565	0.000	4	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[5]CN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[5]CN)(CH3)2	109.4563	0.050	3	109.4563	0.003	3	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2B)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2B)(CCCH)(CH3)	109.4560	0.031	6	109.4560	0.001	6	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pt)(CCHH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]2Pt)(CCHH)(CH3)	109.4680	0.066	4	109.4680	0.004	4	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]BN)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]BN)(CCCH)(CH3)	109.4573	0.013	4	109.4573	0.000	4	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]C[5]B)(CCCH)(CH3)	C(NCP)(H)3	H(CHHN)	N(PC[6a]C[5]B)(CCCH)(CH3)	109.4260	0.038	2	109.4260	0.001	2	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PC[6a]NO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PC[6a]NO)(CH3)2	109.4700	0.007	5	109.4700	0.000	5	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PClOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PClOO)(CH3)2	109.4577	0.021	3	109.4577	0.000	3	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PFeNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PFeNN)(CH3)2	109.4631	0.023	8	109.4631	0.001	8	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PINN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PINN)(CH3)2	109.4010	0.039	3	109.4010	0.001	3	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNNO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNNO)(CH3)2	109.6884	0.896	174	109.6884	0.802	174	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNNP)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNNP)(CH3)2	109.4630	0.064	5	109.4630	0.004	5	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNNS)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNNS)(CH3)2	109.4996	0.032	7	109.4996	0.001	7	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PNOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PNOO)(CH3)2	109.4701	0.037	33	109.4701	0.001	33	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PN[5]NO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PN[5]NO)(CH3)2	109.4850	0.000	1	109.4850	0.000	1	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PN[5a]NO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PN[5a]NO)(CH3)2	109.4749	0.034	13	109.4749	0.001	13	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PN[6]NO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PN[6]NO)(CH3)2	109.4453	0.046	8	109.4453	0.002	8	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(POOS)(CH3)2	C(NCP)(H)3	H(CHHN)	N(POOS)(CH3)2	109.5018	0.028	5	109.5018	0.001	5	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PPdNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PPdNN)(CH3)2	109.4767	0.034	27	109.4767	0.001	27	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PPdOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PPdOO)(CH3)2	109.5033	0.054	6	109.5033	0.003	6	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PPtNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PPtNN)(CH3)2	109.4870	0.000	1	109.4870	0.000	1	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRhNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRhNN)(CH3)2	109.4694	0.044	27	109.4694	0.002	27	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PRuNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PRuNN)(CH3)2	109.4581	0.038	14	109.4581	0.001	14	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PSeNN)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PSeNN)(CH3)2	109.4723	0.043	12	109.4723	0.002	12	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PSeOO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PSeOO)(CH3)2	109.4708	0.033	6	109.4708	0.001	6	109.5654	0.673	418	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Cr)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Cr)2(CH3)	109.4688	0.033	6	109.4688	0.001	6	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Pd)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PC[6a]2Pd)2(CH3)	109.4573	0.046	3	109.4573	0.002	3	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PFeOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PFeOO)2(CH3)	109.4789	0.042	9	109.4789	0.002	9	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PIrOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PIrOO)2(CH3)	109.4922	0.056	21	109.4922	0.003	21	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PPtFF)(PReFF)(CH3)	C(NPP)(H)3	H(CHHN)	N(PPtFF)(PReFF)(CH3)	109.4560	0.035	2	109.4560	0.001	2	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PRhOO)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PRhOO)2(CH3)	109.4386	0.025	5	109.4386	0.001	5	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(NPP)(H)3	H(CHHN)	N(PSeNN)2(CH3)	C(NPP)(H)3	H(CHHN)	N(PSeNN)2(CH3)	109.4493	0.034	3	109.4493	0.001	3	109.4752	0.002	49	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,5]C[5]Se)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,5]C[5]Se)(CH3)2	109.4759	0.039	8	109.4759	0.002	8	109.4711	0.002	29	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5]N)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5]N)(CH3)2	109.4609	0.041	11	109.4609	0.002	11	109.4711	0.002	29	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5]O)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]C[5,6a]P[5]O)(CH3)2	109.4942	0.049	4	109.4942	0.002	4	109.4711	0.002	29	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,6]2Co)(CH3)2	C(NP[5]C)(H)3	H(CHHN)	N(P[5]N[5,6]2Co)(CH3)2	109.4680	0.034	6	109.4680	0.001	6	109.4711	0.002	29	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6,6]-4:P-4:C-4:	C(NP[6,6]P)(H)3	H(CHHN)	N(P[6,6]C[6,6]2Cr)(PC[6a]2Cr)(CH3)	C(NP[6,6]P)(H)3	H(CHHN)	N(P[6,6]C[6,6]2Cr)(PC[6a]2Cr)(CH3)	109.4467	0.033	3	109.4467	0.001	3	109.4467	0.001	3	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(H)3	H(CHHN)	N(P[6]C[6]2Fe)(CH3)2	C(NP[6]C)(H)3	H(CHHN)	N(P[6]C[6]2Fe)(CH3)2	109.4591	0.033	10	109.4591	0.001	10	109.4747	0.003	45	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(H)3	H(CHHN)	N(P[6]N[6]2Cl)(CH3)2	C(NP[6]C)(H)3	H(CHHN)	N(P[6]N[6]2Cl)(CH3)2	109.4792	0.063	35	109.4792	0.004	35	109.4747	0.003	45	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:Si-4:C-4:	C(NP[6]Si)(H)3	H(CHHN)	N(P[6]C[6,6a]S[6]S)(SiC3)(CH3)	C(NP[6]Si)(H)3	H(CHHN)	N(P[6]C[6,6a]S[6]S)(SiC3)(CH3)	111.7503	2.771	3	111.7503	7.681	3	110.2223	3.234	9	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:Si-4:C-4:	C(NP[6]Si)(H)3	H(CHHN)	N(P[6]N[6]2Cl)(SiC3)(CH3)	C(NP[6]Si)(H)3	H(CHHN)	N(P[6]N[6]2Cl)(SiC3)(CH3)	109.4543	0.039	3	109.4543	0.002	3	110.2223	3.234	9	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	P[6]-4:Si-4:C-4:	C(NP[6]Si)(H)3	H(CHHN)	N(P[6]N[6]2N)(SiC3)(CH3)	C(NP[6]Si)(H)3	H(CHHN)	N(P[6]N[6]2N)(SiC3)(CH3)	109.4623	0.020	3	109.4623	0.000	3	110.2223	3.234	9	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SCOO)(CH3)2	109.7759	2.550	27	109.7759	6.504	27	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[5a]OO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SC[5a]OO)(CH3)2	109.4625	3.145	6	109.4625	9.894	6	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6]OO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SC[6]OO)(CH3)2	109.4931	0.036	7	109.4931	0.001	7	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CC3)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CC3)(CH3)	110.1683	2.295	3	110.1683	5.268	3	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CCHH)(CH3)	109.5930	0.786	42	109.5930	0.618	42	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CC[5]HH)(CH3)	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CC[5]HH)(CH3)	109.4983	0.103	3	109.4983	0.011	3	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SC[6a]OO)(CH3)2	109.4553	1.621	15	109.4553	2.627	15	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SNNO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SNNO)(CH3)2	109.4670	0.044	21	109.4670	0.002	21	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SNOO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SNOO)(CH3)2	109.4764	0.054	9	109.4764	0.003	9	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SN[5]OO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SN[5]OO)(CH3)2	109.1787	0.789	6	109.1787	0.623	6	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(H)3	H(CHHN)	N(SN[5a]OO)(CH3)2	C(NCS)(H)3	H(CHHN)	N(SN[5a]OO)(CH3)2	109.5707	1.131	108	109.5707	1.279	108	109.5697	1.769	247	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(NSS)(H)3	H(CHHN)	N(SC[6a]OO)2(CH3)	C(NSS)(H)3	H(CHHN)	N(SC[6a]OO)2(CH3)	109.4875	0.016	2	109.4875	0.000	2	109.4875	0.000	2	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	S[5]-4:C-4:C-4:	C(NS[5]C)(H)3	H(CHHN)	N(S[5]C[5,6a]C[5,5]O)(CH3)2	C(NS[5]C)(H)3	H(CHHN)	N(S[5]C[5,6a]C[5,5]O)(CH3)2	110.3572	3.221	6	110.3572	10.372	6	110.3572	10.372	6	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiC3)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiC3)(CH3)2	109.4682	0.047	41	109.4682	0.002	41	109.5151	0.111	66	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiC[5]CC)(CCHH)(CH3)	C(NSiC)(H)3	H(CHHN)	N(SiC[5]CC)(CCHH)(CH3)	109.4683	0.051	3	109.4683	0.003	3	109.5151	0.111	66	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(H)3	H(CHHN)	N(SiCl2C)(CHHN)(CH3)	110.4057	1.519	3	110.4057	2.307	3	109.5151	0.111	66	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiCl2N)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiCl2N)(CH3)2	109.4964	0.059	5	109.4964	0.003	5	109.5151	0.111	66	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiN3)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiN3)(CH3)2	109.4782	0.044	14	109.4782	0.002	14	109.5151	0.111	66	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-4:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2Fe)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2Fe)(CH3)2	109.4690	0.025	5	109.4690	0.001	5	109.4785	0.002	11	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4]-4:C-4:C-4:	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2N)(CH3)2	C(NSi[4]C)(H)3	H(CHHN)	N(Si[4]N[4]2N)(CH3)2	109.4863	0.057	6	109.4863	0.003	6	109.4785	0.002	11	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	4:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[5]-4:C-4:C-4:	C(NSi[5]C)(H)3	H(CHHN)	N(Si[5]N[5]2Li)(CH3)2	C(NSi[5]C)(H)3	H(CHHN)	N(Si[5]N[5]2Li)(CH3)2	109.4642	0.044	5	109.4642	0.002	5	109.4642	0.002	5	109.5434	0.795	4920	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:1:	N-3:H-1:H-1:H-1:	C-4:	P[5]-5:C-4:H-1:	C(NP[5]H)(H)3	H(CHHN)	N(P[5]N[5]O[5]OO)(CH3)(H)	C(NP[5]H)(H)3	H(CHHN)	N(P[5]N[5]O[5]OO)(CH3)(H)	109.4277	0.039	3	109.4277	0.002	3	109.4277	0.002	3	109.4277	0.002	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb-5:C-4:C-4:	C(NNbC)(H)3	H(CHHN)	N(NbN4)(CH3)2	C(NNbC)(H)3	H(CHHN)	N(NbN4)(CH3)2	109.4745	0.032	8	109.4745	0.001	8	109.4745	0.001	8	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[3]-5:C-4:C-4:	C(NNb[3]C)(H)3	H(CHHN)	N(Nb[3]C[3]N[3]NN)(CH3)2	C(NNb[3]C)(H)3	H(CHHN)	N(Nb[3]C[3]N[3]NN)(CH3)2	109.4722	0.057	5	109.4722	0.003	5	109.4722	0.003	5	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[4]-5:C-4:C-4:	C(NNb[4]C)(H)3	H(CHHN)	N(Nb[4]N[4]2NN)(CH3)2	C(NNb[4]C)(H)3	H(CHHN)	N(Nb[4]N[4]2NN)(CH3)2	109.4585	0.057	4	109.4585	0.003	4	109.4585	0.003	4	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-5:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PDyNNO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PDyNNO)(CH3)2	109.4626	0.065	27	109.4626	0.004	27	109.4603	0.005	40	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-5:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PFe2PP)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PFe2PP)(CH3)2	109.4735	0.030	4	109.4735	0.001	4	109.4603	0.005	40	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	P-5:C-4:C-4:	C(NCP)(H)3	H(CHHN)	N(PTbNNO)(CH3)2	C(NCP)(H)3	H(CHHN)	N(PTbNNO)(CH3)2	109.4472	0.094	9	109.4472	0.009	9	109.4603	0.005	40	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-5:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiLiCCN)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiLiCCN)(CH3)2	109.4654	0.048	5	109.4654	0.002	5	109.4656	0.001	21	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si-5:C-4:C-4:	C(NSiC)(H)3	H(CHHN)	N(SiZnN3)(CH3)2	C(NSiC)(H)3	H(CHHN)	N(SiZnN3)(CH3)2	109.4656	0.037	16	109.4656	0.001	16	109.4656	0.001	21	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[3,3]-5:C-4:C-4:	C(NSi[3,3]C)(H)3	H(CHHN)	N(Si[3,3]Si[3,3]O[3]2N)(CH3)2	C(NSi[3,3]C)(H)3	H(CHHN)	N(Si[3,3]Si[3,3]O[3]2N)(CH3)2	109.4833	0.027	6	109.4833	0.001	6	109.4833	0.001	6	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	5:4:4:	N-3:H-1:H-1:H-1:	C-4:	Si[4,4]-5:C-4:C-4:	C(NSi[4,4]C)(H)3	H(CHHN)	N(Si[4,4]N[4]2O[4]2)(CH3)2	C(NSi[4,4]C)(H)3	H(CHHN)	N(Si[4,4]N[4]2O[4]2)(CH3)2	109.4653	0.021	6	109.4653	0.000	6	109.4653	0.000	6	109.4652	0.003	90	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	6:4:4:	N-3:H-1:H-1:H-1:	C-4:	B[5x3]-6:C-4:C-4:	C(NB[5x3]C)(H)3	H(CHHN)	N(B[5x3]B[3,3,5]3C[3,3,5]2)(CH3)2	C(NB[5x3]C)(H)3	H(CHHN)	N(B[5x3]B[3,3,5]3C[3,3,5]2)(CH3)2	109.6565	4.551	12	109.6565	20.708	12	109.6565	20.708	12	109.5351	6.517	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	6:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[4]-6:C-4:C-4:	C(NNb[4]C)(H)3	H(CHHN)	N(Nb[4]N[4]O[4]NNO)(CH3)2	C(NNb[4]C)(H)3	H(CHHN)	N(Nb[4]N[4]O[4]NNO)(CH3)2	109.4720	0.037	20	109.4720	0.001	20	109.4720	0.001	20	109.5351	6.517	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	6:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[6,6]-6:C-4:C-4:	C(NNb[6,6]C)(H)3	H(CHHN)	N(Nb[6,6]N[6]2O[6]2N)(CH3)2	C(NNb[6,6]C)(H)3	H(CHHN)	N(Nb[6,6]N[6]2O[6]2N)(CH3)2	109.4868	0.043	4	109.4868	0.002	4	109.4868	0.002	4	109.5351	6.517	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	7:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[3,3]-7:C-4:C-4:	C(NNb[3,3]C)(H)3	H(CHHN)	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	C(NNb[3,3]C)(H)3	H(CHHN)	N(Nb[3,3]N[3]2O[3]2NN)(CH3)2	109.4766	0.040	5	109.4766	0.002	5	109.4766	0.002	5	109.4766	0.002	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	8:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[5x3,5x5,20x6]-8:C-4:C-4:	C(NNb[5x3,5x5,20x6]C)(H)3	H(CHHN)	N(Nb[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2NN)(CH3)2	C(NNb[5x3,5x5,20x6]C)(H)3	H(CHHN)	N(Nb[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2NN)(CH3)2	109.4746	0.198	16	109.4746	0.039	16	109.4746	0.039	16	109.4746	0.039	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:1:1:1:	4:	9:4:4:	N-3:H-1:H-1:H-1:	C-4:	Nb[5x3]-9:C-4:C-4:	C(NNb[5x3]C)(H)3	H(CHHN)	N(Nb[5x3]C[3,3]2C[3]N[3]3O[3]2)(CH3)2	C(NNb[5x3]C)(H)3	H(CHHN)	N(Nb[5x3]C[3,3]2C[3]N[3]3O[3]2)(CH3)2	109.4794	0.068	5	109.4794	0.005	5	109.4794	0.005	5	109.4794	0.005	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:3:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	108.9882	0.287	4	108.9882	0.083	4	108.9882	0.083	4	108.9882	0.083	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	110.3705	0.021	2	110.3705	0.000	2	110.0683	0.274	3	110.0683	0.274	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:4:1:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.4640	0.000	1	109.4640	0.000	1	110.0683	0.274	3	110.0683	0.274	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.9775	0.390	4	108.9775	0.152	4	109.2375	0.253	6	108.7040	6.284	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:C-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.7575	0.013	2	109.7575	0.000	2	109.2375	0.253	6	108.7040	6.284	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:O-2:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(OO)(H)2	H(CHNO)	N(C[6a]C[6a]2)(CHHO)2	C(NC[6a]C)(OO)(H)2	H(CHNO)	N(C[6a]C[6a]2)(CHHO)2	108.3521	3.225	12	108.3521	10.401	12	108.3521	10.401	12	108.7040	6.284	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	3:4:4:	N-3:O-2:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(OC)(H)2	H(CHNO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	C(NC[6a]S)(OC)(H)2	H(CHNO)	N(C[6a]C[6a]N[6a])(SC[6a]OO)(CHHO)	109.2150	0.017	2	109.2150	0.000	2	109.2150	0.000	2	108.7040	6.284	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:1:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(NHS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(NHS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.6850	0.042	2	109.6850	0.002	2	109.6850	0.002	2	109.6850	0.002	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:2:	N-3:S-2:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(NCO)(SC)(H)2	H(CHNS)	N(CHHS)2(OH)	C(NCO)(SC)(H)2	H(CHNS)	N(CHHS)2(OH)	107.0293	5.312	4	107.0293	28.219	4	107.0293	28.219	4	107.0293	28.219	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(CC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(NCC)(CC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	108.3955	0.026	2	108.3955	0.001	2	108.3672	0.295	25	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(CC)(H)2	H(CCHN)	N(CCHH)3	C(NCC)(CC)(H)2	H(CCHN)	N(CCHH)3	108.6180	0.000	1	108.6180	0.000	1	108.3672	0.295	25	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(CC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(NCC)(CC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.4070	0.699	14	108.4070	0.488	14	108.3672	0.295	25	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(CC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(NCC)(CC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	107.9515	0.008	2	107.9515	0.000	2	108.3672	0.295	25	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(CN)(H)2	H(CCHN)	N(CCHH)2(CHHN)	C(NCC)(CN)(H)2	H(CCHN)	N(CCHH)2(CHHN)	108.3618	0.246	6	108.3618	0.061	6	108.3672	0.295	25	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(NCS)(CC)(H)2	H(CCHN)	N(CCCH)(CCHH)(SCOO)	C(NCS)(CC)(H)2	H(CCHN)	N(CCCH)(CCHH)(SCOO)	108.6990	0.006	2	108.6990	0.000	2	108.6353	0.012	3	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(NCS)(CC)(H)2	H(CCHN)	N(CCHH)2(SCOO)	C(NCS)(CC)(H)2	H(CCHN)	N(CCHH)2(SCOO)	108.5080	0.000	1	108.5080	0.000	1	108.6353	0.012	3	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(NCS)(CC)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(NCS)(CC)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	108.8858	0.056	5	108.8858	0.003	5	108.8858	0.003	5	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.8295	1.466	4	108.8295	2.149	4	108.8161	0.355	30	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	108.6075	0.015	2	108.6075	0.000	2	108.8161	0.355	30	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.8997	0.408	20	108.8997	0.167	20	108.8161	0.355	30	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:C-2:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(NCS)(CC)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	108.4887	0.093	4	108.4887	0.009	4	108.8161	0.355	30	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:S-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(SC)(H)2	H(CHNS)	N(CCCH)(CHHS)2	C(NCC)(SC)(H)2	H(CHNS)	N(CCCH)(CHHS)2	108.6692	3.629	24	108.6692	13.173	24	108.9321	13.328	36	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:1:1:	4:	4:4:4:	N-3:S-2:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(SC)(H)2	H(CHNS)	N(CCHH)(CHHS)2	C(NCC)(SC)(H)2	H(CHNS)	N(CCHH)(CHHS)2	109.4577	3.796	12	109.4577	14.412	12	108.9321	13.328	36	108.7429	4.990	99	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:2:2:1:	4:	4:4:4:	N-3:C-2:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(CC)2(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(NCC)(CC)2(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.5720	0.000	1	106.5720	0.000	1	106.5720	0.000	1	106.5720	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	C-3:N-3:H-1:H-1:	C-4:	N[6]-3:C-3:C-4:	C(CC[6a]N)(NN[6]C)(H)2	H(CCHN)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	C(CC[6a]N)(NN[6]C)(H)2	H(CCHN)	N(N[6]C[6]2)(CC[6a]O)(CCHH)	108.7450	0.061	2	108.7450	0.004	2	108.7450	0.004	2	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	C-3:N-3:H-1:H-1:	C-4:	P-3:P-3:C-4:	C(COO)(NPP)(H)2	H(CCHN)	N(PC[6a]2)2(CCHH)	C(COO)(NPP)(H)2	H(CCHN)	N(PC[6a]2)2(CCHH)	108.6675	0.008	2	108.6675	0.000	2	108.6675	0.000	2	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(NC[6a]2)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(NC[6a]2)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)2(CC[5a]HH)	108.8690	0.020	2	108.8690	0.000	2	108.8690	0.000	2	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(C[6a]C[6a]2)(NC[6]2)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])2(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]2)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])2(CC[6a]HH)	109.7353	0.034	3	109.7353	0.001	3	109.7353	0.001	3	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)2(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]2)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)2(CC[6a]HH)	108.4155	0.059	2	108.4155	0.003	2	108.4155	0.003	2	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(NC[6a]C[6])(CC[6a]HH)	108.0990	0.016	2	108.0990	0.000	2	108.0990	0.000	2	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:3:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6]O)(CCHH)	109.1100	0.045	2	109.1100	0.002	2	109.1100	0.002	2	108.8679	0.292	15	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	109.2633	0.250	3	109.2633	0.062	3	109.6150	0.131	7	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	109.9335	0.011	2	109.9335	0.000	2	109.6150	0.131	7	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(H)	109.8240	0.048	2	109.8240	0.002	2	109.6150	0.131	7	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6]C[6]2)(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]2)(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	108.9715	0.053	2	108.9715	0.003	2	108.7750	0.053	4	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	C(C[6]C[6]N[6])(NC[6]H)(H)2	H(CC[6]HN)	N(C[6]C[6]N[6])(CC[6]HH)(H)	108.5785	0.043	2	108.5785	0.002	2	108.7750	0.053	4	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[4a]H)(H)2	H(CC[6a]HN)	N(C[4a]C[4a]2)(CC[6a]HH)(H)	108.9215	0.029	2	108.9215	0.001	2	108.9215	0.001	2	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(H)	107.3845	0.684	2	107.3845	0.468	2	108.7658	0.769	9	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(H)	109.1604	0.360	7	109.1604	0.129	7	108.7658	0.769	9	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]N[5a,6]N[6])(CC[6a]HH)(H)	107.9220	0.042	2	107.9220	0.002	2	107.9220	0.002	2	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[5,6a]C[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[5,6a]C[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	109.4985	0.008	2	109.4985	0.000	2	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[5,6a]N[6a])(CC[6a]HH)(H)	109.4810	0.000	1	109.4810	0.000	1	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6,6a]C[6a])(CC[6a]HH)(H)	108.8790	0.014	2	108.8790	0.000	2	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	108.9959	1.613	83	108.9959	2.602	83	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	109.2253	0.731	16	109.2253	0.535	16	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[5a,6a]N[6a])(CC[6a]HH)(H)	108.8180	0.008	2	108.8180	0.000	2	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]N[6a]2)(CC[6a]HH)(H)	109.3280	0.075	2	109.3280	0.006	2	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(H)	109.1448	0.425	10	109.1448	0.181	10	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)(H)	108.3570	0.041	2	108.3570	0.002	2	109.0413	1.897	120	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[5a]H)(H)2	H(CC[6a]HN)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(H)2	H(CC[6a]HN)	N(N[5a]C[5a]2)(CC[6a]HH)(H)	109.5283	0.671	16	109.5283	0.450	16	109.5283	0.450	16	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	N[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[6a]H)(H)2	H(CC[6a]HN)	N(N[6a]C[6a]N[6a])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NN[6a]H)(H)2	H(CC[6a]HN)	N(N[6a]C[6a]N[6a])(CC[6a]HH)(H)	109.5535	0.009	2	109.5535	0.000	2	109.5535	0.000	2	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	P[5]-3:C-4:H-1:	C(C[6a]C[6a]2)(NP[5]H)(H)2	H(CC[6a]HN)	N(P[5]N[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[5]H)(H)2	H(CC[6a]HN)	N(P[5]N[5]2)(CC[6a]HH)(H)	108.7495	0.023	2	108.7495	0.001	2	108.7495	0.001	2	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.5348	0.768	4	109.5348	0.590	4	109.5541	4.670	8	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CNO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.5735	3.210	4	109.5735	10.305	4	109.5541	4.670	8	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(NCC)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CHHN)(H)	C(NC[6a]H)(NCC)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CHHN)(H)	108.5455	0.006	2	108.5455	0.000	2	108.4757	0.015	3	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)2(H)2	H(CHNN)	N(C[6a]C[6a]N[6a])(CHHN)(H)	C(NC[6a]H)2(H)2	H(CHNN)	N(C[6a]C[6a]N[6a])(CHHN)(H)	108.3360	0.000	1	108.3360	0.000	1	108.4757	0.015	3	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:1:	N-3:P-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	C(NC[6a]H)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a,6a]C[6a])(CHHP)(H)	109.9575	0.013	2	109.9575	0.000	2	109.9575	0.000	2	109.1004	1.629	177	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCO)	109.1025	0.026	2	109.1025	0.001	2	109.1025	0.001	2	108.6753	0.265	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:N-3:	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	C(C[6a]C[6a]2)(NC[6a]N)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(NCS)	108.2827	0.122	4	108.2827	0.015	4	108.2827	0.015	4	108.6753	0.265	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNO)	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CNO)	109.4095	0.012	2	109.4095	0.000	2	109.4095	0.000	2	108.6753	0.265	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:3:	N-3:S-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)(CHS)	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)(CHS)	108.2990	0.013	2	108.2990	0.000	2	108.2990	0.000	2	108.6753	0.265	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(CC[6a]N)(NC[5a]C)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)2	C(CC[6a]N)(NC[5a]C)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)2	109.5230	0.072	4	109.5230	0.005	4	109.5230	0.005	4	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)2	C(C[5]N[5]2)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)2	109.0613	0.459	8	109.0613	0.211	8	109.0613	0.211	8	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	H(CC[5a]HN)	N(C[6a]C[6a]2)(CC[5a]HH)(SC[6a]OO)	109.4590	0.038	2	109.4590	0.001	2	109.4590	0.001	2	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)2	C(C[6]C[6]N[6])(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[6]HH)2	109.0417	0.320	3	109.0417	0.102	3	109.0417	0.102	3	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4,6]C[4])(CC[6a]HH)(SC[6a]OO)	109.3070	0.018	2	109.3070	0.000	2	109.3070	0.000	2	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5,6]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	H(CC[6a]HN)	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5,6]S)(H)2	H(CC[6a]HN)	N(C[5,6]C[5,5,6]C[5,6])(CC[6a]HH)(SC[6a]OO)	109.6217	0.066	3	109.6217	0.004	3	109.6217	0.004	3	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[4,5]C[5])(CC[6a]HH)(SC[6a]OO)	109.3620	0.007	2	109.3620	0.000	2	109.1550	0.123	6	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5]S)(H)2	H(CC[6a]HN)	N(C[5]C[5]2)(CC[6a]HH)(SC[6a]OO)	109.0515	0.403	4	109.0515	0.162	4	109.1550	0.123	6	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)2	108.8777	0.184	3	108.8777	0.034	3	109.2178	0.097	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CH3)	109.5210	0.052	2	109.5210	0.003	2	109.2178	0.097	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	109.4843	0.119	3	109.4843	0.014	3	109.2178	0.097	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5a]C)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)2	109.0893	0.195	3	109.0893	0.038	3	109.2178	0.097	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]2)(CC[6a]HH)(SC[6a]OO)	109.1290	0.000	1	109.1290	0.000	1	109.3010	0.042	7	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SCOO)	109.5870	0.044	2	109.5870	0.002	2	109.3010	0.042	7	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[5a]S)(H)2	H(CC[6a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)	109.2010	0.071	4	109.2010	0.005	4	109.3010	0.042	7	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[5a,6]C[6])(CC[6a]HH)(CH3)	108.7510	1.189	2	108.7510	1.415	2	108.8859	0.270	7	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2)(CC[6a]HH)(CCHH)	109.0350	0.030	2	109.0350	0.001	2	108.8859	0.270	7	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	108.8763	0.250	3	108.8763	0.062	3	108.8859	0.270	7	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6])(CC[6a]HH)(SC[6a]OO)	109.1718	0.253	4	109.1718	0.064	4	109.1718	0.064	4	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)2	108.8471	0.211	7	108.8471	0.045	7	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]CC)(CC[6a]HH)	108.2280	0.007	2	108.2280	0.000	2	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CC3)	107.4925	0.439	2	107.4925	0.193	2	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	107.7430	0.018	2	107.7430	0.000	2	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.2897	0.727	18	108.2897	0.529	18	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	109.1400	0.059	2	109.1400	0.004	2	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	108.3135	0.136	4	108.3135	0.019	4	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	108.7741	0.330	22	108.7741	0.109	22	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]N[6a])(CC[6a]HH)2	108.9083	0.122	3	108.9083	0.015	3	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(CH3)	109.2350	0.006	2	109.2350	0.000	2	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6a]C)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)2	110.4865	3.241	4	110.4865	10.507	4	108.6732	0.989	68	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]HH)(SC[6a]OO)	108.8370	0.008	2	108.8370	0.000	2	109.1879	0.093	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]2)(CC[6a]HH)(SC[6a]OO)	109.2357	0.332	6	109.2357	0.110	6	109.1879	0.093	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6a]S)(H)2	H(CC[6a]HN)	N(C[6a]C[6a]O[6a])(CC[6a]HH)(SC[6a]OO)	109.3263	0.179	3	109.3263	0.032	3	109.1879	0.093	11	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CCH)(H)2	H(CCHN)	N(C[5]C[5]N[5])(CCHH)2	C(NC[5]C)(CCH)(H)2	H(CCHN)	N(C[5]C[5]N[5])(CCHH)2	109.1852	0.045	4	109.1852	0.002	4	109.1852	0.002	4	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(COO)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	C(NC[5a]C)(COO)(H)2	H(CCHN)	N(C[5a]C[5a]S[5a])(CCHH)2	109.1490	0.187	4	109.1490	0.035	4	109.1490	0.035	4	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.4690	0.080	4	108.4690	0.006	4	108.7504	0.119	14	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	C(NC[6a]C)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	109.4125	0.009	2	109.4125	0.000	2	108.7504	0.119	14	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.5695	0.033	4	108.5695	0.001	4	108.7504	0.119	14	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.8817	0.214	4	108.8817	0.046	4	108.7504	0.119	14	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	108.6924	0.467	5	108.6924	0.218	5	108.6924	0.218	5	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:C[6,6]-4:C-4:	C(NC[6,6]C[6a])(CCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(C[6,6]C[3x6]2H)(CCHH)	C(NC[6,6]C[6a])(CCH)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(C[6,6]C[3x6]2H)(CCHH)	108.3965	0.022	2	108.3965	0.000	2	108.3965	0.000	2	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCC)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.2176	0.232	17	109.2176	0.054	17	109.2761	0.080	27	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.3968	0.456	6	109.3968	0.208	6	109.2761	0.080	27	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(COO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.3433	0.041	4	109.3433	0.002	4	109.2761	0.080	27	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(NNS)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	C(NC[6a]C)(NNS)(H)2	H(CHNN)	N(C[6a]C[6a]2)(CC[6a]HH)(CHHN)	109.9260	0.066	4	109.9260	0.004	4	108.7713	3.943	6	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)2(H)2	H(CHNN)	N(C[6a]C[6a]2)(CHHN)2	C(NC[6a]C)2(H)2	H(CHNN)	N(C[6a]C[6a]2)(CHHN)2	106.4620	1.925	2	106.4620	3.705	2	108.7713	3.943	6	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:P-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.3200	0.021	3	109.3200	0.000	3	109.3200	0.000	3	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:S-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFe2)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)2	108.3745	0.271	35	108.3745	0.073	35	108.3814	0.066	39	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N-3:S-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(SFeNi)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)2	C(NC[6a]C)(SFeNi)(H)2	H(CHNS)	N(C[6a]C[6a]2)(CHHS)2	108.4415	0.073	4	108.4415	0.005	4	108.3814	0.066	39	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(N[5]C[5]N[5])(NC[6a]C)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)2	C(N[5]C[5]N[5])(NC[6a]C)(H)2	H(CN[5]HN)	N(C[6a]C[6a]2)(CN[5]HH)2	108.9830	0.550	17	108.9830	0.303	17	108.9830	0.303	17	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	3:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(N[5a]C[5a,6a]N[5a])(NC[5a]C)(H)2	H(CN[5a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	C(N[5a]C[5a,6a]N[5a])(NC[5a]C)(H)2	H(CN[5a]HN)	N(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5a]HH)	108.7763	0.073	3	108.7763	0.005	3	108.7763	0.005	3	108.8782	0.512	260	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CCH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CCH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.5445	0.438	2	109.5445	0.192	2	110.2727	6.624	6	108.8221	2.549	22	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:1:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CNO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CNO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	110.6368	3.232	4	110.6368	10.445	4	110.2727	6.624	6	108.8221	2.549	22	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:1:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(C[5a]C[5a]O[5a])(NHH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(H)2	C(C[5a]C[5a]O[5a])(NHH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(H)2	108.3653	0.239	3	108.3653	0.057	3	108.3653	0.057	3	108.8221	2.549	22	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:1:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(NHH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(NHH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(H)2	108.2580	0.492	13	108.2580	0.242	13	108.2580	0.242	13	108.8221	2.549	22	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCO)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.4490	0.058	2	108.4490	0.003	2	108.6505	0.055	4	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)(CCO)(H)	108.8520	0.007	2	108.8520	0.000	2	108.6505	0.055	4	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CNO)(H)	109.0443	0.349	3	109.0443	0.122	3	109.0443	0.122	3	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	109.1478	0.256	6	109.1478	0.066	6	108.8954	0.143	10	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(H)	108.5168	0.020	4	108.5168	0.000	4	108.8954	0.143	10	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(NHN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(NCC)(H)	109.6100	0.058	5	109.6100	0.003	5	109.2619	0.356	7	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(NHN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(NOO)(H)	C(C[6a]C[6a]2)(NHN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(NOO)(H)	108.3915	0.050	2	108.3915	0.003	2	109.2619	0.356	7	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCO)(H)	109.1640	0.030	2	109.1640	0.001	2	108.6330	0.378	4	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[4]O)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[4]O)(H)	108.1020	0.066	2	108.1020	0.004	2	108.6330	0.378	4	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(NHN)2(H)2	H(CHNN)	N(CHHN)(NCH)(H)	C(NHN)2(H)2	H(CHNN)	N(CHHN)(NCH)(H)	108.3735	0.038	4	108.3735	0.001	4	108.3735	0.001	4	108.8609	0.243	32	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:2:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(CCC)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OC)	C(CCC)(NCO)(H)2	H(CCHN)	N(CCHH)(CCO)(OC)	109.0550	0.006	2	109.0550	0.000	2	109.0550	0.000	2	109.0665	0.077	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:N-2:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(NC)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNO)(NC)	109.4630	0.016	2	109.4630	0.000	2	109.4630	0.000	2	109.0665	0.077	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCO)(OC)	108.7350	0.006	2	108.7350	0.000	2	108.8740	0.026	4	109.0665	0.077	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CNN)(OC)	109.0130	0.006	2	109.0130	0.000	2	108.8740	0.026	4	109.0665	0.077	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)(CNO)(NCH)	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)(CNO)(NCH)	108.4805	0.009	2	108.4805	0.000	2	108.4805	0.000	2	108.4413	0.001	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-3:P-3:	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]2)2	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]2)2	108.4218	0.023	4	108.4218	0.001	4	108.4218	0.001	4	108.4413	0.001	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-3:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6a]C)(CCHH)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6a]C)(CCHH)	108.1480	0.000	1	108.1480	0.000	1	108.1480	0.000	1	109.4682	0.505	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-3:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]C)(CH3)	109.0270	0.051	2	109.0270	0.003	2	109.0270	0.003	2	109.4682	0.505	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6a]C)(H)2	H(CC[6a]HN)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)	108.5840	0.000	1	108.5840	0.000	1	108.5840	0.000	1	109.4682	0.505	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:3:4:	N-3:N-3:H-1:H-1:	C-4:	S-4:N-3:C-4:	C(NC[6a]C)(NNS)(H)2	H(CHNN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	C(NC[6a]C)(NNS)(H)2	H(CHNN)	N(SC[6a]OO)(NC[6a]C)(CHHN)	109.9827	0.090	6	109.9827	0.008	6	109.9827	0.008	6	109.4682	0.505	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	C(CCH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	108.8833	2.245	4	108.8833	5.040	4	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	107.1560	3.275	2	107.1560	10.728	2	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	109.8230	0.006	2	109.8230	0.000	2	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	108.9632	0.664	15	108.9632	0.441	15	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CNO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	108.8730	0.026	4	108.8730	0.001	4	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	108.8790	0.004	2	108.8790	0.000	2	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]3)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]3)(CCHH)(H)	109.4520	0.021	2	109.4520	0.000	2	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(COO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.1715	0.142	4	109.1715	0.020	4	108.9365	1.200	35	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(CCH)(NHP)(H)2	H(CCHN)	N(CCHH)(PCHW)(H)	C(CCH)(NHP)(H)2	H(CCHN)	N(CCHH)(PCHW)(H)	108.9265	0.015	2	108.9265	0.000	2	108.9265	0.000	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCC)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCC)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.6192	0.088	4	109.6192	0.008	4	109.4380	0.237	43	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.6720	0.000	1	109.6720	0.000	1	109.4380	0.237	43	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[3]H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[3]H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.8365	0.005	2	108.8365	0.000	2	109.4380	0.237	43	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CNO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CNO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.6703	0.505	18	109.6703	0.255	18	109.4380	0.237	43	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(COO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(COO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.2192	0.410	18	109.2192	0.168	18	109.4380	0.237	43	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]N[5]2)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)2(H)	C(C[5]N[5]2)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)2(H)	109.4327	0.121	3	109.4327	0.015	3	109.4327	0.015	3	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]N[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	108.8305	0.056	2	108.8305	0.003	2	108.8305	0.003	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)(H)	109.3440	0.007	2	109.3440	0.000	2	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC3)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC3)(H)	109.4880	0.148	6	109.4880	0.022	6	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)(H)	C(C[5a]C[5a]N[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)(H)	109.2945	0.036	2	109.2945	0.001	2	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[5a]C[5a]O[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(H)	109.1940	0.018	2	109.1940	0.000	2	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]3)(H)	110.0625	0.037	2	110.0625	0.001	2	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]2)(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(H)	109.2533	0.369	4	109.2533	0.136	4	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]S[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(H)	C(C[5a]N[5a]S[5a])(NCH)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(H)	109.5093	0.103	3	109.5093	0.011	3	109.4409	0.083	21	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[5a]C[5a]O[5a])(NHP)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(PC[6a]3)(H)	C(C[5a]C[5a]O[5a])(NHP)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(PC[6a]3)(H)	109.3595	0.043	2	109.3595	0.002	2	109.3595	0.002	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]C[5a]N[5a])(NHS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(H)	C(C[5a]C[5a]N[5a])(NHS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(H)	108.2805	0.016	2	108.2805	0.000	2	108.2805	0.000	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	H(CC[5a]HN)	N(C[5]C[5]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	H(CC[5a]HN)	N(C[5]C[5]2H)(CC[5a]HH)(H)	108.0640	0.020	2	108.0640	0.000	2	108.0640	0.000	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(H)	109.5040	0.006	2	109.5040	0.000	2	109.6775	0.041	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(H)	109.8510	0.040	2	109.8510	0.002	2	109.6775	0.041	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(H)	108.7470	1.169	4	108.7470	1.366	4	108.7718	1.028	5	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2)(NCH)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(H)	108.8710	0.000	1	108.8710	0.000	1	108.7718	1.028	5	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:Si-4:H-1:	C(C[6]C[6]N[6])(NSiH)(H)2	H(CC[6]HN)	N(CC[6]HH)(SiC3)(H)	C(C[6]C[6]N[6])(NSiH)(H)2	H(CC[6]HN)	N(CC[6]HH)(SiC3)(H)	108.9475	0.127	4	108.9475	0.016	4	108.9475	0.016	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6,6]C[6])(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6])(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	109.2590	0.014	2	109.2590	0.000	2	109.1398	0.020	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]N[6])(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]N[6])(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	109.0205	0.040	2	109.0205	0.002	2	109.1398	0.020	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[5,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[5,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(H)	109.1410	0.031	2	109.1410	0.001	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(H)	110.0960	0.041	2	110.0960	0.002	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	109.1425	0.005	2	109.1425	0.000	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	109.7272	0.192	4	109.7272	0.037	4	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	108.3995	0.543	4	108.3995	0.294	4	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(H)	109.2670	0.000	1	109.2670	0.000	1	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[3x6]CH)(CC[6a]HH)(H)	109.4375	0.019	2	109.4375	0.000	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	108.7940	0.023	2	108.7940	0.001	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(H)	109.4040	0.020	2	109.4040	0.000	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5a]HP)(CC[6a]HH)(H)	108.8210	2.184	2	108.8210	4.768	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	109.6405	0.013	2	109.6405	0.000	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(H)	109.0904	0.729	9	109.0904	0.531	9	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	109.1230	0.069	2	109.1230	0.005	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC3)(H)	109.7240	2.311	14	109.7240	5.339	14	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	109.0180	1.091	26	109.0180	1.190	26	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	108.8721	0.962	116	108.8721	0.926	116	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]CH)(H)	109.1412	0.293	4	109.1412	0.086	4	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)(H)	109.1490	0.017	2	109.1490	0.000	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]CH)(H)	103.8920	3.427	4	103.8920	11.745	4	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(H)	108.6105	0.465	4	108.6105	0.216	4	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HP)(H)	112.0425	2.576	2	112.0425	6.636	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(H)	109.0396	0.338	32	109.0396	0.114	32	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	109.2040	0.052	2	109.2040	0.003	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(H)	107.8885	0.046	2	107.8885	0.002	2	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	C(C[6a]C[6a]N[6a])(NCH)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(H)	108.9327	0.556	9	108.9327	0.309	9	108.9461	1.615	253	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]BC)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]BC)(H)	108.5200	0.023	2	108.5200	0.001	2	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]NO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PC[6a]NO)(H)	108.7343	0.110	3	108.7343	0.012	3	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PN3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PN3)(H)	108.8780	0.010	2	108.8780	0.000	2	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(H)	109.4321	0.082	12	109.4321	0.007	12	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNS)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNS)(H)	109.4665	0.005	2	109.4665	0.000	2	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNOO)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNOO)(H)	108.9733	0.312	6	108.9733	0.098	6	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PO3)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PO3)(H)	109.1980	0.008	2	109.1980	0.000	2	109.1501	0.121	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCOO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCOO)(H)	109.2090	0.000	1	109.2090	0.000	1	109.0367	1.291	44	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[5]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[5]OO)(H)	109.3560	0.020	2	109.3560	0.000	2	109.0367	1.291	44	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6]OO)(H)	109.2975	0.008	2	109.2975	0.000	2	109.0367	1.291	44	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	109.2193	0.441	28	109.2193	0.195	28	109.0367	1.291	44	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	108.4530	2.376	9	108.4530	5.648	9	109.0367	1.291	44	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]N[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	C(C[6a]N[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(H)	108.4415	0.015	2	108.4415	0.000	2	109.0367	1.291	44	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[3x6]-4:C-4:H-1:	C(C[6a]C[6a,6a]2)(NC[3x6]H)(H)2	H(CC[6a]HN)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]2)(NC[3x6]H)(H)2	H(CC[6a]HN)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	109.2465	0.060	2	109.2465	0.004	2	109.5525	0.129	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[3x6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[3x6]H)(H)2	H(CC[6a]HN)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[3x6]H)(H)2	H(CC[6a]HN)	N(C[3x6]C[6,6]3)(CC[6a]HH)(H)	109.8585	0.088	2	109.8585	0.008	2	109.5525	0.129	4	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	109.5675	0.045	2	109.5675	0.002	2	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5,6a]N[5]H)(CC[6a]HH)(H)	109.9095	0.021	2	109.9095	0.000	2	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2C)(CC[6a]HH)(H)	109.8340	0.222	4	109.8340	0.049	4	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(H)	108.9465	0.067	2	108.9465	0.005	2	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	109.2098	0.293	6	109.2098	0.086	6	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	109.2835	0.013	2	109.2835	0.000	2	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[5]H)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(H)	109.2715	0.444	11	109.2715	0.197	11	109.3791	0.168	29	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a,6a]C[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	109.4910	0.081	3	109.4910	0.007	3	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)(H)	107.8910	2.682	4	107.8910	7.196	4	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(H)	108.7300	0.028	2	108.7300	0.001	2	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[5,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[5,6]H)(CC[6a]HH)(H)	108.9832	0.443	8	108.9832	0.197	8	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6,6]H)(CC[6a]HH)(H)	108.4130	0.052	2	108.4130	0.003	2	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	109.0956	0.942	41	109.0956	0.887	41	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6]C)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]O[6]C)(CC[6a]HH)(H)	109.1585	0.006	2	109.1585	0.000	2	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	C(C[6a]C[6a]N[6a])(NC[6]H)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(H)	109.6700	0.000	1	109.6700	0.000	1	109.0015	1.061	63	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(PC[6a]2Pd)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHP)(H)2	H(CC[6a]HN)	N(PC[6a]2Pd)(CC[6a]HH)(H)	108.3960	0.048	2	108.3960	0.002	2	108.3960	0.002	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(CC[6a]HN)	N(P[6]O[6]2O)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(CC[6a]HN)	N(P[6]O[6]2O)(CC[6a]HH)(H)	109.7583	1.661	4	109.7583	2.760	4	109.1853	2.444	6	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(CC[6a]HN)	N(P[6]O[6]2S)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NP[6]H)(H)2	H(CC[6a]HN)	N(P[6]O[6]2S)(CC[6a]HH)(H)	108.0395	0.028	2	108.0395	0.001	2	109.1853	2.444	6	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	C[6a]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(SC[3x6]OO)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NHS)(H)2	H(CC[6a]HN)	N(SC[3x6]OO)(CC[6a]HH)(H)	109.0700	0.064	2	109.0700	0.004	2	109.0700	0.004	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[3x6]-4:C-4:H-1:	C(NC[3x6]H)(CN[5]O)(H)2	H(CCHN)	N(C[3x6]C[6,6]3)(CCHH)(H)	C(NC[3x6]H)(CN[5]O)(H)2	H(CCHN)	N(C[3x6]C[6,6]3)(CCHH)(H)	109.7585	0.035	2	109.7585	0.001	2	109.7585	0.001	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[5,6]-4:C-4:H-1:	C(NC[5,6]H)(CNO)(H)2	H(CCHN)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C(NC[5,6]H)(CNO)(H)2	H(CCHN)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	111.2770	3.123	2	111.2770	9.751	2	111.2770	9.751	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	N-3:C-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2C)(CCHH)(H)	C(NC[5]H)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2C)(CCHH)(H)	108.7305	0.012	2	108.7305	0.000	2	108.7305	0.000	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:1:	N-3:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(NHS)2(H)2	H(CHNN)	N(CHHN)(SO3)(H)	C(NHS)2(H)2	H(CHNN)	N(CHHN)(SO3)(H)	108.5185	0.039	2	108.5185	0.002	2	108.5185	0.002	2	109.0637	1.147	569	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CN)	105.0914	1.353	8	105.0914	1.831	8	105.0914	1.831	8	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	108.9107	0.267	6	108.9107	0.071	6	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(OC)	107.9815	0.185	2	107.9815	0.034	2	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(OH)	109.1238	0.295	8	109.1238	0.087	8	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(OH)	109.5165	0.012	2	109.5165	0.000	2	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]CH)(OH)	109.3525	0.009	2	109.3525	0.000	2	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]CH)(OH)	108.7295	0.059	2	108.7295	0.003	2	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(OC)	C(C[6a]C[6a]2)(NCO)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(OC)	109.1672	0.321	4	109.1672	0.103	4	109.0109	0.184	26	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-2:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC)	108.6600	0.341	4	108.6600	0.116	4	108.8624	0.139	8	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-2:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a])	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a])	109.0648	0.316	4	109.0648	0.100	4	108.8624	0.139	8	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-2:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC)	109.2302	0.292	4	109.2302	0.085	4	109.2302	0.085	4	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:O-2:	C(C[6a]C[6a]2)(NC[5]O)(H)2	H(CC[6a]HN)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[5]O)(H)2	H(CC[6a]HN)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	109.4430	0.023	2	109.4430	0.001	2	109.5373	0.006	8	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:O-2:	C(C[6a]C[6a]2)(NC[5]O)(H)2	H(CC[6a]HN)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[5]O)(H)2	H(CC[6a]HN)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	109.5155	0.012	2	109.5155	0.000	2	109.5373	0.006	8	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:O-2:	C(C[6a]C[6a]2)(NC[5]O)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NC[5]O)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(OC)	109.5952	0.058	4	109.5952	0.003	4	109.5373	0.006	8	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:O-2:	C(C[6a]C[6a]2)(NC[6]O)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NC[6]O)(H)2	H(CC[6a]HN)	N(C[6]C[5,6]O[6]H)(CC[6a]HH)(OH)	109.5260	0.037	2	109.5260	0.001	2	109.5260	0.001	2	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:2:	C[6a]-3:N-3:H-1:H-1:	C-4:	P[6]-4:C-4:C-2:	C(C[6a]C[6a]2)(NP[6]C)(H)2	H(CC[6a]HN)	N(P[6]O[6]2O)(CC[6a]HH)(CC)	C(C[6a]C[6a]2)(NP[6]C)(H)2	H(CC[6a]HN)	N(P[6]O[6]2O)(CC[6a]HH)(CC)	108.7610	0.000	1	108.7610	0.000	1	108.7610	0.000	1	108.5429	2.362	57	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	C(CHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	107.3025	1.761	2	107.3025	3.103	2	108.9927	1.878	7	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.8765	0.012	2	109.8765	0.000	2	108.9927	1.878	7	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCO)	109.4080	0.000	1	109.4080	0.000	1	108.9927	1.878	7	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CN[6]O)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.5915	0.015	2	109.5915	0.000	2	108.9927	1.878	7	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCC)	C(CCH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCC)	109.5890	0.000	1	109.5890	0.000	1	108.8297	0.093	76	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)(CH3)(NCH)	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)(CH3)(NCH)	108.8760	0.053	5	108.8760	0.003	5	108.8297	0.093	76	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCH)	C(CNO)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCH)	108.9435	0.229	8	108.9435	0.052	8	108.8297	0.093	76	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CNO)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NCH)	C(CNO)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NCH)	108.8141	0.198	60	108.8141	0.039	60	108.8297	0.093	76	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(COO)(NCN)(H)2	H(CCHN)	N(CCHH)2(NOO)	C(COO)(NCN)(H)2	H(CCHN)	N(CCHH)2(NOO)	108.3480	1.765	2	108.3480	3.115	2	108.8297	0.093	76	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CNO)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CNO)	108.9700	0.000	1	108.9700	0.000	1	108.9700	0.000	1	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[5]N[5]2)(NCN)(H)2	H(CC[5]HN)	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5]N[5]2)(NCN)(H)2	H(CC[5]HN)	N(CC[5a]HH)(CC[5]HH)(NOO)	109.2540	0.000	1	109.2540	0.000	1	109.2540	0.000	1	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[5a]N[5a]2)(NCN)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5]HH)(NOO)	C(C[5a]N[5a]2)(NCN)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[5]HH)(NOO)	109.2860	0.000	1	109.2860	0.000	1	109.2860	0.000	1	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCH)	109.2220	0.007	2	109.2220	0.000	2	109.3100	0.006	6	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCH)	109.3345	0.033	2	109.3345	0.001	2	109.3100	0.006	6	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCO)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CCO)	109.3735	0.045	2	109.3735	0.002	2	109.3100	0.006	6	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NCH)	108.4323	0.024	3	108.4323	0.001	3	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(NCH)	C(C[6a]C[5,6a]C[6a])(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)(NCH)	108.4430	0.099	6	108.4430	0.010	6	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(NCH)	109.0880	0.013	2	109.0880	0.000	2	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(NCH)	109.3965	0.016	2	109.3965	0.000	2	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NCH)	108.9365	0.532	61	108.9365	0.283	61	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(NCC)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(NCC)	109.3610	0.053	4	109.3610	0.003	4	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]N[6a])(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NCH)	C(C[6a]C[6a]N[6a])(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(NCH)	109.0805	0.011	2	109.0805	0.000	2	108.9207	0.259	80	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PNN)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PNN)	108.8400	0.035	2	108.8400	0.001	2	108.8400	0.001	2	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(C[6a]C[6a,6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]2H)(CC[6a]HH)(SCO)	108.7450	0.000	1	108.7450	0.000	1	109.0505	0.058	6	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(SCO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(SCO)	109.1116	0.210	5	109.1116	0.044	5	109.0505	0.058	6	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCC)	109.2250	0.061	2	109.2250	0.004	2	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCF)	109.5610	0.025	2	109.5610	0.001	2	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCH)	108.8385	0.065	4	108.8385	0.004	4	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCN)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCN)	108.8955	0.062	2	108.8955	0.004	2	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCO)	109.3588	0.281	9	109.3588	0.079	9	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[4]C)	107.8230	0.040	2	107.8230	0.002	2	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]C)	109.5040	0.008	2	109.5040	0.000	2	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6a]C)	109.4882	0.090	4	109.4882	0.008	4	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CClC)	109.5519	0.114	8	109.5519	0.013	8	109.2562	0.210	35	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:C-4:S-3:	C(C[6a]C[6a]2)(NPS)(H)2	H(CC[6a]HN)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	C(C[6a]C[6a]2)(NPS)(H)2	H(CC[6a]HN)	N(PC[6a]2Pd)(CC[6a]HH)(SCO)	108.4630	0.014	2	108.4630	0.000	2	108.4630	0.000	2	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[3]-4:C-4:C-3:	C(NC[3]C)(CNO)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(CCO)	C(NC[3]C)(CNO)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(CCO)	108.2290	0.000	1	108.2290	0.000	1	108.2290	0.000	1	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[5]-4:C-4:S-3:	C(NC[5]S)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2H)(CCHH)(SCO)	C(NC[5]S)(CCH)(H)2	H(CCHN)	N(C[5]C[5]2H)(CCHH)(SCO)	108.8540	0.000	1	108.8540	0.000	1	108.8540	0.000	1	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:C-4:S-3:	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[5a,6]C[6]H)(CCHH)(SCO)	109.1715	0.030	2	109.1715	0.001	2	109.1715	0.001	2	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(NCN)2(H)2	H(CHNN)	N(CHHN)2(NOO)	C(NCN)2(H)2	H(CHNN)	N(CHHN)2(NOO)	108.6146	1.103	28	108.6146	1.217	28	108.6146	1.217	28	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(N[5a]C[5a]2)(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]2)(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	109.8637	4.466	4	109.8637	19.949	4	109.5612	12.306	12	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:3:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(N[5a]C[5a]N[5a])(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	C(N[5a]C[5a]N[5a])(NCN)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CH3)(NOO)	109.4100	3.273	8	109.4100	10.711	8	109.5612	12.306	12	108.9474	0.879	261	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CCC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	109.3700	0.078	2	109.3700	0.006	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CH3)	109.0975	0.105	4	109.0975	0.011	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CCH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	109.2218	0.083	4	109.2218	0.007	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	109.9285	1.176	4	109.9285	1.383	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	108.5950	0.000	1	108.5950	0.000	1	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.0176	0.179	18	109.0176	0.032	18	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	106.9665	1.582	8	106.9665	2.503	8	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	109.1915	0.046	4	109.1915	0.002	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	104.6865	0.880	2	104.6865	0.775	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCN)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCN)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.8101	0.300	7	108.8101	0.090	7	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5]H)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[5]H)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.8120	0.000	1	108.8120	0.000	1	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]C)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CC[6a]C)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.6893	0.720	4	108.6893	0.518	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]O)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CHHN)	C(CC[6a]O)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CHHN)	108.2445	0.021	2	108.2445	0.000	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	113.3405	0.245	2	113.3405	0.060	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.7085	0.045	2	108.7085	0.002	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHS)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CHS)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.8490	0.088	2	108.8490	0.008	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.7562	0.044	4	108.7562	0.002	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	107.3268	0.067	4	107.3268	0.004	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CNO)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.7511	0.630	112	108.7511	0.396	112	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.6240	0.000	1	108.6240	0.000	1	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CNO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.5193	0.457	18	108.5193	0.209	18	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	108.4020	0.000	1	108.4020	0.000	1	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	107.6894	5.491	4	107.6894	30.149	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	109.3850	0.006	2	109.3850	0.000	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(COO)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.8579	0.964	63	108.8579	0.930	63	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	C(COO)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	109.0932	0.069	4	109.0932	0.005	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)2	C(COO)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)2	108.9797	0.063	4	108.9797	0.004	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	108.1854	0.090	7	108.1854	0.008	7	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	109.3225	0.170	4	109.3225	0.029	4	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.2084	1.337	29	109.2084	1.788	29	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(COO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	106.8765	4.085	13	106.8765	16.685	13	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(COO)(NCC)(H)2	H(CCHN)	N(CN[5]HH)2(CCHH)	C(COO)(NCC)(H)2	H(CCHN)	N(CN[5]HH)2(CCHH)	109.5930	2.548	2	109.5930	6.494	2	108.7108	1.955	339	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.3691	0.507	12	109.3691	0.258	12	109.3511	0.266	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCO)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CCO)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	109.6330	0.830	2	109.6330	0.689	2	109.3511	0.266	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CN[6]O)(NCS)(H)2	H(CCHN)	N(CCHH)(SCOO)(CH3)	C(CN[6]O)(NCS)(H)2	H(CCHN)	N(CCHH)(SCOO)(CH3)	108.9610	0.004	2	108.9610	0.000	2	109.3511	0.266	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CCH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	C(CCH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	108.4964	0.222	9	108.4964	0.049	9	108.5882	0.124	13	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(COO)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)2(CCHH)	C(COO)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)2(CCHH)	108.7945	0.532	4	108.7945	0.283	4	108.5882	0.124	13	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.3226	0.787	9	109.3226	0.620	9	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.2355	0.837	2	108.2355	0.700	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.4082	0.599	27	109.4082	0.359	27	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.6385	0.040	2	108.6385	0.002	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.6873	0.339	7	108.6873	0.115	7	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCS)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CCS)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.0135	0.012	2	109.0135	0.000	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[4]C)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[4]C)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.6025	0.011	2	108.6025	0.000	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[5]O)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[5]O)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.2060	0.079	2	109.2060	0.006	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]C)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[6a]C)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.6861	0.372	11	109.6861	0.139	11	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]N)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[6a]N)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9170	0.017	2	108.9170	0.000	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CNO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CNO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.2963	0.009	3	109.2963	0.000	3	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CNiC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CNiC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.0695	0.013	2	109.0695	0.000	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(COO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(COO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.0225	0.026	2	109.0225	0.001	2	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CPdC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CPdC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.5661	0.320	30	108.5661	0.103	30	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CSiC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CSiC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.7572	0.178	4	108.7572	0.032	4	109.0336	0.371	107	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C-3:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(CCC)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	C(CCC)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	109.0410	0.000	1	109.0410	0.000	1	109.0410	0.000	1	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[3]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[3]Si[3]C[3])(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]Si[3]C[3])(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	109.3410	0.058	2	109.3410	0.003	2	109.3410	0.003	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	C(C[5]C[5]N[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	109.8645	0.121	4	109.8645	0.015	4	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CH3)	108.8902	0.120	6	108.8902	0.014	6	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]N[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5a]HH)(CC[5]HH)(CH3)	C(C[5]C[5]N[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5a]HH)(CC[5]HH)(CH3)	109.2565	0.021	2	109.2565	0.000	2	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	110.9290	2.159	4	110.9290	4.663	4	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CCHH)	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CCHH)	109.4445	0.322	15	109.4445	0.104	15	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)3	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)3	109.4197	0.576	42	109.4197	0.332	42	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[5a]HH)2(CC[5]HH)	109.5968	0.271	13	109.5968	0.073	13	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)2	C(C[5]N[5]2)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)2	108.8469	0.424	8	108.8469	0.179	8	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5]S[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	C(C[5]N[5]S[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	109.4900	0.041	2	109.4900	0.002	2	109.4462	0.484	96	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5]C[5,6a]C[5])(NCS)(H)2	H(CC[5]HN)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	H(CC[5]HN)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	109.1815	0.046	2	109.1815	0.002	2	109.1815	0.002	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[5]N[5]2)(NC[6]C)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	C(C[5]N[5]2)(NC[6]C)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5,6a]C[5])(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,6a]C[5])(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.6770	0.024	2	109.6770	0.001	2	109.1957	0.140	6	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5]2)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	108.9550	0.034	4	108.9550	0.001	4	109.1957	0.140	6	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CH3)	108.6095	0.709	4	108.6095	0.503	4	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	108.9907	0.275	3	108.9907	0.076	3	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	109.2940	0.000	1	109.2940	0.000	1	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	109.0750	0.000	1	109.0750	0.000	1	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)2	108.2105	0.025	2	108.2105	0.001	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	108.7894	0.301	21	108.7894	0.091	21	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCCH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCCH)	108.5803	0.476	4	108.5803	0.227	4	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	108.8849	2.959	8	108.8849	8.759	8	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CH3)	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CH3)	108.8661	0.375	35	108.8661	0.140	35	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)3	C(C[5a]C[5a]N[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)3	109.2730	0.482	21	109.2730	0.233	21	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	108.9080	0.025	2	108.9080	0.001	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	108.4710	0.040	2	108.4710	0.002	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	108.9480	0.031	2	108.9480	0.001	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHP)2	108.0380	0.059	2	108.0380	0.004	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHS)2	108.8455	0.006	2	108.8455	0.000	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CN[5]HH)2	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CN[5]HH)2	109.1595	0.008	2	109.1595	0.000	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CC[6a]HH)	C(C[5a]C[5a]O[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CC[6a]HH)	108.8120	0.174	4	108.8120	0.030	4	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	108.7010	0.237	3	108.7010	0.056	3	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHP)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHP)2	108.6220	5.549	2	108.6220	30.796	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHS)2	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHS)2	108.4892	0.212	4	108.4892	0.045	4	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	108.8743	0.020	3	108.8743	0.000	3	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CC[6]HH)	C(C[5a]C[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CC[6]HH)	109.4060	0.395	4	109.4060	0.156	4	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	108.9403	1.963	6	108.9403	3.854	6	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	109.0795	0.016	2	109.0795	0.000	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)2	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CC[6a]HH)2	108.5205	0.059	2	108.5205	0.003	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CH3)2	109.0190	0.028	2	109.0190	0.001	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHP)2	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CHHP)2	109.7310	0.010	2	109.7310	0.000	2	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CCHH)	109.2275	0.301	8	109.2275	0.091	8	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CC[5]HH)	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)2(CC[5]HH)	109.6625	0.447	24	109.6625	0.200	24	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)3	C(C[5a]N[5a]2)(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)3	109.4536	0.295	35	109.4536	0.087	35	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	C(C[5a]N[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(CCHH)2	108.8635	0.499	4	108.8635	0.249	4	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]N[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)3	C(C[5a]N[5a]S[5a])(NCC)(H)2	H(CC[5a]HN)	N(CC[5a]HH)3	109.4970	0.118	6	109.4970	0.014	6	109.0948	0.743	223	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	109.0405	0.011	2	109.0405	0.000	2	108.3856	2.257	14	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]2)(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]2)(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	106.3140	1.261	4	106.3140	1.591	4	108.3856	2.257	14	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	109.6490	0.000	1	109.6490	0.000	1	108.3856	2.257	14	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5a]C[5a]N[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CC[5]HH)	109.2860	0.004	2	109.2860	0.000	2	108.3856	2.257	14	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]O[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]O[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	109.2843	0.011	4	109.2843	0.000	4	108.3856	2.257	14	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]S[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(C[5a]C[5a]S[5a])(NCS)(H)2	H(CC[5a]HN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	108.7030	0.000	1	108.7030	0.000	1	108.3856	2.257	14	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[5a]N[5a]2)(NC[6]C)(H)2	H(CC[5a]HN)	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	H(CC[5a]HN)	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	109.3500	0.000	1	109.3500	0.000	1	108.9420	0.125	3	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[5a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[5a]N[5a]2)(NC[6]C)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	C(C[5a]N[5a]2)(NC[6]C)(H)2	H(CC[5a]HN)	N(C[6]C[6]2H)(CC[5a]HH)(CC[5]HH)	108.7380	0.028	2	108.7380	0.001	2	108.9420	0.125	3	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[5a]HH)2(CC[6]HH)	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[5a]HH)2(CC[6]HH)	109.2080	0.016	2	109.2080	0.000	2	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)2	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)2	109.2505	0.248	4	109.2505	0.062	4	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	109.0230	0.052	2	109.0230	0.003	2	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]2)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)2(CC[6]HH)	109.3001	0.240	10	109.3001	0.058	10	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(CH3)	109.3620	0.055	2	109.3620	0.003	2	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)2	108.8751	0.935	16	108.8751	0.874	16	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	108.8669	0.796	8	108.8669	0.633	8	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CC3)	109.2415	0.234	59	109.2415	0.055	59	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CCHH)	109.1821	0.163	13	109.1821	0.027	13	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CH3)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CH3)	107.9427	0.211	36	107.9427	0.045	36	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CHHP)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)2(CHHP)	109.2592	0.021	4	109.2592	0.000	4	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)3	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)3	108.6937	0.480	39	108.6937	0.230	39	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CC3)	108.9535	0.029	2	108.9535	0.001	2	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(CCHH)	108.5990	0.006	2	108.5990	0.000	2	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]N[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)2	108.7474	0.294	8	108.7474	0.086	8	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]N[6,6]C[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCCH)2	C(C[6]N[6,6]C[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCCH)2	108.5785	0.025	2	108.5785	0.001	2	108.8374	0.376	209	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PCoNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PCoNN)(CCHH)	108.6878	0.160	5	108.6878	0.026	5	108.8419	0.087	8	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PNiNN)(CCHH)	C(C[6]C[6]N[6])(NCP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PNiNN)(CCHH)	109.0987	0.307	3	109.0987	0.094	3	108.8419	0.087	8	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	109.0100	0.000	1	109.0100	0.000	1	109.0100	0.000	1	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6]N[5,6]C[6])(NC[6]C)(H)2	H(CC[6]HN)	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	C(C[6]N[5,6]C[6])(NC[6]C)(H)2	H(CC[6]HN)	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	109.3560	0.025	2	109.3560	0.001	2	109.3560	0.001	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[6]C[5,6]C[6])(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[5,6]C[6])(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	109.5865	0.036	2	109.5865	0.001	2	109.2607	0.126	7	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[6]C[6]2)(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2)(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	109.7230	0.000	1	109.7230	0.000	1	109.2607	0.126	7	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6]-3:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)2	C(C[6]C[6]N[6])(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)2	108.9822	0.074	4	108.9822	0.006	4	109.2607	0.126	7	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[5,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	108.6955	0.311	10	108.6955	0.097	10	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[5a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[5a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	108.6312	0.177	4	108.6312	0.031	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	109.6025	0.358	4	109.6025	0.128	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	109.7055	0.022	2	109.7055	0.000	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	C(C[6a]C[6,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	109.1097	0.095	4	109.1097	0.009	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)2	108.8065	0.077	2	108.8065	0.006	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	108.7441	0.161	16	108.7441	0.026	16	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	109.0045	0.127	4	109.0045	0.016	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHS)2	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHS)2	109.3335	0.040	2	109.3335	0.002	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	109.0222	0.331	12	109.0222	0.109	12	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CH3)	108.5330	0.843	6	108.5330	0.710	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	C(C[6a]C[6a,6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	108.6873	0.246	12	108.6873	0.060	12	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6,6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]C[6,6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	108.0485	0.565	2	108.0485	0.319	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	108.7188	0.718	18	108.7188	0.516	18	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	108.6145	1.195	4	108.6145	1.429	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CH3)	108.9015	0.389	6	108.9015	0.151	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	C(C[6a]C[6a,6a]C[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	109.1410	0.533	4	109.1410	0.284	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	109.5460	2.385	22	109.5460	5.687	22	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	C(C[6a]C[6a,6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	108.7586	1.722	10	108.7586	2.967	10	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	108.5180	0.754	4	108.5180	0.568	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	109.7055	0.026	2	109.7055	0.001	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]C[6a]H)(CC[6a]HH)2	108.9313	0.443	3	108.9313	0.196	3	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	108.9805	0.277	6	108.9805	0.077	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	108.9765	0.032	2	108.9765	0.001	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)(CC[6a]HH)2	109.2179	0.186	7	109.2179	0.035	7	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)2(CC[6a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[5a]HH)2(CC[6a]HH)	109.1360	0.023	2	109.1360	0.001	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CC)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CC)(CC[6a]HH)2	108.8932	0.048	4	108.8932	0.002	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	108.6403	2.072	38	108.6403	4.294	38	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	109.3129	1.883	12	109.3129	3.545	12	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	108.3415	1.745	8	108.3415	3.044	8	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	108.9596	0.147	8	108.9596	0.021	8	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)2	108.4870	1.756	26	108.4870	3.082	26	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)2(CC[6a]HH)	109.3372	3.494	12	109.3372	12.205	12	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]C[3]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]C[3]H)(CC[6a]HH)2	109.0350	0.083	4	109.0350	0.007	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]C[5]H)(CC[6a]HH)2	109.2883	2.034	4	109.2883	4.138	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CCHH)	109.5660	0.000	1	109.5660	0.000	1	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CH3)	108.8987	0.242	83	108.8987	0.059	83	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)2	109.5206	2.439	7	109.5206	5.950	7	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	108.8742	0.972	62	108.8742	0.945	62	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CHHN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CHHN)	109.0030	0.000	1	109.0030	0.000	1	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	108.9167	0.733	272	108.9167	0.537	272	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]CC)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]CC)(CH3)	109.2750	0.051	2	109.2750	0.003	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[5]HH)2	109.1163	0.267	3	109.1163	0.071	3	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CC3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CC3)	109.1220	0.061	2	109.1220	0.004	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)2	108.8768	0.264	6	108.8768	0.070	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	109.1705	0.005	2	109.1705	0.000	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	109.0715	0.505	208	109.0715	0.255	208	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHN)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHN)(CH3)	108.6963	0.418	3	108.6963	0.175	3	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHN)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHN)2	109.0648	0.338	10	109.0648	0.114	10	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHP)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHP)(CH3)	108.5773	0.032	3	108.5773	0.001	3	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHP)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHP)2	109.0280	0.499	159	109.0280	0.249	159	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHS)2	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CHHS)2	108.6480	0.232	6	108.6480	0.054	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5a]HH)(CH3)	109.2525	0.030	2	109.2525	0.001	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC3)	108.9010	0.530	6	108.9010	0.281	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCCH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCCH)	108.9649	1.222	143	108.9649	1.493	143	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	109.0501	1.655	294	109.0501	2.738	294	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHP)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHP)	109.2731	0.266	7	109.2731	0.071	7	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[3]CH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[3]CH)	108.5812	1.550	16	108.5812	2.404	16	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[3]HH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[3]HH)	109.0105	0.032	4	109.0105	0.001	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[5]CH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[5]CH)	109.0418	0.047	4	109.0418	0.002	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[5]HH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[5]HH)	108.9602	0.950	31	108.9602	0.902	31	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6]CH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6]CH)	108.8895	1.178	8	108.8895	1.387	8	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6]HH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC[6]HH)	108.5638	0.970	46	108.5638	0.942	46	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CH3)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CH3)	109.0560	0.910	73	109.0560	0.828	73	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CHHP)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CHHP)	108.9699	0.447	12	108.9699	0.200	12	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CLuNN)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CLuNN)	108.3640	0.027	4	108.3640	0.001	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CN[5a]HH)	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CN[5a]HH)	109.1677	0.077	12	109.1677	0.006	12	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	C(C[6a]C[6a]2)(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	108.9868	0.984	251	108.9868	0.969	251	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)2	108.9442	0.088	4	108.9442	0.008	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCCH)(CCHH)	110.9070	4.148	2	110.9070	17.205	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	109.3713	2.071	3	109.3713	4.291	3	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	109.0999	1.463	61	109.0999	2.141	61	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CC[6]HH)(CCHH)	109.4505	0.011	2	109.4505	0.000	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CH3)2	109.1498	0.199	6	109.1498	0.040	6	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC3)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CC3)	108.8573	0.475	3	108.8573	0.226	3	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(CCHH)	109.2482	1.214	118	109.2482	1.473	118	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	C(C[6a]C[6a]N[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)3	109.1090	1.686	129	109.1090	2.842	129	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]O[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	C(C[6a]C[6a]O[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(CH3)	108.9640	0.016	2	108.9640	0.000	2	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]O[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	C(C[6a]C[6a]O[6a])(NCC)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)2	108.7835	1.781	4	108.7835	3.171	4	108.9944	1.342	2363	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:N-4:	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(NH3)	C(C[6a]C[6a]2)(NCN)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(NH3)	108.8395	0.742	4	108.8395	0.550	4	108.8395	0.550	4	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	108.2850	0.291	2	108.2850	0.085	2	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PN3)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PN3)	109.4175	0.086	2	109.4175	0.007	2	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PCHW)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PCHW)	108.7687	0.281	4	108.7687	0.079	4	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PC[6a]2O)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PC[6a]2O)	108.4045	0.366	4	108.4045	0.134	4	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PNNO)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(PNNO)	108.8934	0.299	25	108.8934	0.089	25	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(POOS)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(POOS)	109.0400	0.279	3	109.0400	0.078	3	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(PHNN)	108.7140	0.433	4	108.7140	0.187	4	108.8275	0.137	44	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	109.1467	2.075	6	109.1467	4.305	6	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CCHH)(SNOO)	109.2275	0.013	2	109.2275	0.000	2	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	108.6485	0.006	2	108.6485	0.000	2	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SCOO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SCOO)	108.7400	0.492	8	108.7400	0.242	8	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a]OO)	108.7614	1.049	14	108.7614	1.101	14	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SNOO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SNOO)	108.8099	0.469	7	108.8099	0.220	7	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]N[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a]OO)	C(C[6a]C[6a]N[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)2(SC[6a]OO)	109.1335	0.497	10	109.1335	0.247	10	108.9023	0.893	49	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNNO)(CH3)	108.6416	0.419	18	108.6416	0.175	18	108.6429	0.139	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNOO)(CH3)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNOO)(CH3)	108.6397	0.417	4	108.6397	0.174	4	108.6429	0.139	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNiNN)(CCHH)	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PNiNN)(CCHH)	108.5113	0.064	4	108.5113	0.004	4	108.6429	0.139	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PCoNN)(CCHH)	C(C[6a]C[6a]N[6a])(NCP)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(PCoNN)(CCHH)	108.9250	0.014	2	108.9250	0.000	2	108.6429	0.139	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[5a,6a]C[6a])(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.5642	0.489	6	108.5642	0.240	6	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	108.1688	0.836	6	108.1688	0.699	6	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.1805	0.457	22	109.1805	0.209	22	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	108.7635	0.042	2	108.7635	0.002	2	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	108.9155	0.004	2	108.9155	0.000	2	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[6]HH)	109.7055	0.009	2	109.7055	0.000	2	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CH3)	109.3732	0.218	4	109.3732	0.048	4	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(C[6a]C[6a]2)(NCS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	108.5000	0.000	1	108.5000	0.000	1	108.9584	0.388	45	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a,6a]C[6a])(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	108.3427	0.876	4	108.3427	0.768	4	108.6493	0.262	12	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCOO)2	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SCOO)2	108.8295	0.028	2	108.8295	0.001	2	108.6493	0.262	12	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(H)2	H(CC[6a]HN)	N(CC[6a]HH)(SC[6a]OO)2	108.7937	0.054	6	108.7937	0.003	6	108.6493	0.262	12	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[3]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[3]S)(H)2	H(CC[6a]HN)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[3]S)(H)2	H(CC[6a]HN)	N(C[3]C[3]2H)(CC[6a]HH)(SC[6a]OO)	108.2060	0.857	6	108.2060	0.734	6	108.2060	0.734	6	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[3x4]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	H(CC[6a]HN)	N(C[3x4]C[4,4]3)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[3x4]C)(H)2	H(CC[6a]HN)	N(C[3x4]C[4,4]3)(CC[6a]HH)2	108.8773	0.171	4	108.8773	0.029	4	108.8773	0.029	4	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[4]C)(H)2	H(CC[6a]HN)	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[4]C)(H)2	H(CC[6a]HN)	N(C[4]C[4]2H)(CC[6a]HH)(CH3)	108.8380	0.038	2	108.8380	0.001	2	108.8380	0.001	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4]2C)(CC[6a]HH)(SC[6a]OO)	109.1320	0.018	2	109.1320	0.000	2	109.1580	0.002	3	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[4]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[4]S)(H)2	H(CC[6a]HN)	N(C[4]C[4]2H)(CC[6a]HH)(SC[6a]OO)	109.2100	0.000	1	109.2100	0.000	1	109.1580	0.002	3	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a,6a]C[6a])(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)2	108.1475	0.057	2	108.1475	0.003	2	108.7940	1.065	62	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	108.9387	1.131	15	108.9387	1.280	15	108.7940	1.065	62	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	109.1135	0.043	4	109.1135	0.002	4	108.7940	1.065	62	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	109.0998	0.500	18	109.0998	0.250	18	108.7940	1.065	62	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	108.9380	0.018	2	108.9380	0.000	2	108.7940	1.065	62	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[5]C)(H)2	H(CC[6a]HN)	N(C[5]C[5]2H)(CC[6a]HH)2	108.4156	1.352	21	108.4156	1.827	21	108.7940	1.065	62	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a,6a]C[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	108.7775	1.044	2	108.7775	1.091	2	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[3,6]C[6]H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[3,6]C[6]H)(CC[6a]CH)(CC[6a]HH)	110.3538	3.856	4	110.3538	14.870	4	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[3,6]C[6]H)(CC[6a]HH)2	109.0602	1.807	4	109.0602	3.267	4	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6,6a]C[6]H)(CC[6a]HH)(CH3)	109.0845	0.054	4	109.0845	0.003	4	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	108.8939	0.881	17	108.8939	0.776	17	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	109.3160	0.192	6	109.3160	0.037	6	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CC[5]HH)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CC[5]HH)	109.4103	0.326	4	109.4103	0.106	4	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	108.4261	1.103	22	108.4261	1.216	22	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)2	108.9842	1.270	108	108.9842	1.612	108	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	108.6250	0.024	2	108.6250	0.001	2	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CH3)	112.2175	0.849	2	112.2175	0.721	2	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(NC[6]C)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)2	109.5025	1.581	25	109.5025	2.501	25	109.0560	1.860	200	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)(CC[6a]HH)(SC[6a]OO)	108.5940	0.010	2	108.5940	0.000	2	108.5940	0.000	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	C[6]-4:C[6]-4:C-4:	C(C[6a]C[6a]2)(NC[6]2)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)2(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]2)(H)2	H(CC[6a]HN)	N(C[6]C[6]2H)2(CC[6a]HH)	109.2773	0.275	4	109.2773	0.075	4	109.2773	0.075	4	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(PC[6a]2Pd)(CC[6a]HH)2	C(C[6a]C[6a]2)(NCP)(H)2	H(CC[6a]HN)	N(PC[6a]2Pd)(CC[6a]HH)2	109.1310	0.031	3	109.1310	0.001	3	109.1310	0.001	3	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:C-4:S-4:	C(C[6a]C[6a]2)(NPS)(H)2	H(CC[6a]HN)	N(PC[6a]2Rh)(CC[6a]HH)(SRhCO)	C(C[6a]C[6a]2)(NPS)(H)2	H(CC[6a]HN)	N(PC[6a]2Rh)(CC[6a]HH)(SRhCO)	108.2620	0.078	3	108.2620	0.006	3	108.2620	0.006	3	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Fe)2(CC[6a]HH)	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Fe)2(CC[6a]HH)	108.3170	0.033	2	108.3170	0.001	2	108.7068	0.054	9	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Ni)2(CC[6a]HH)	C(C[6a]C[6a]2)(NPP)(H)2	H(CC[6a]HN)	N(PC[6a]2Ni)2(CC[6a]HH)	108.8181	0.080	7	108.8181	0.006	7	108.7068	0.054	9	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NP[6]C)(H)2	H(CC[6a]HN)	N(P[6]N[6]2Cl)(CC[6a]HH)2	C(C[6a]C[6a]2)(NP[6]C)(H)2	H(CC[6a]HN)	N(P[6]N[6]2Cl)(CC[6a]HH)2	108.5499	1.059	11	108.5499	1.122	11	108.5499	1.122	11	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	C[6a]-3:N-3:H-1:H-1:	C-4:	Si[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NSi[5]C)(H)2	H(CC[6a]HN)	N(Si[5]C[5]2H)(CC[6a]HH)2	C(C[6a]C[6a]2)(NSi[5]C)(H)2	H(CC[6a]HN)	N(Si[5]C[5]2H)(CC[6a]HH)2	108.2615	0.416	4	108.2615	0.173	4	108.2615	0.173	4	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CCH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	109.0845	0.142	4	109.0845	0.020	4	109.0279	0.169	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	108.7379	0.260	8	108.7379	0.068	8	109.0279	0.169	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	C(NC[6]C)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6]HH)(CCHH)	109.3155	0.025	2	109.3155	0.001	2	109.0279	0.169	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(NC[6]C)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	109.7870	0.025	2	109.7870	0.001	2	109.0279	0.169	16	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)2(CCHH)	C(NC[6]2)(COO)(H)2	H(CCHN)	N(C[6]C[6]2H)2(CCHH)	108.7815	0.066	2	108.7815	0.004	2	108.7815	0.004	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:C-3:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCH)(H)2	H(CCHN)	N(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)	108.7315	0.032	2	108.7315	0.001	2	108.7315	0.001	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(NNP)(H)2	H(CHNN)	N(CC[6a]HH)(CHHN)(CH3)	C(NCC)(NNP)(H)2	H(CHNN)	N(CC[6a]HH)(CHHN)(CH3)	108.6583	0.416	3	108.6583	0.173	3	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CCCH)(CHHN)2	C(NCC)2(H)2	H(CHNN)	N(CCCH)(CHHN)2	108.0809	0.349	34	108.0809	0.122	34	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CCHH)(CHHN)2	C(NCC)2(H)2	H(CHNN)	N(CCHH)(CHHN)2	107.7281	0.286	35	107.7281	0.082	35	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CCHH)2(CHHN)	C(NCC)2(H)2	H(CHNN)	N(CCHH)2(CHHN)	110.1115	0.040	4	110.1115	0.002	4	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(NCC)2(H)2	H(CHNN)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	107.9640	0.028	2	107.9640	0.001	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	C(NCC)2(H)2	H(CHNN)	N(CC[5a]HH)(CC[6a]HH)(CHHN)	107.8585	0.021	2	107.8585	0.000	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CHHN)2(CH3)	C(NCC)2(H)2	H(CHNN)	N(CHHN)2(CH3)	110.2505	3.854	2	110.2505	14.857	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)2(H)2	H(CHNN)	N(CSiHH)(CHHN)(CH3)	C(NCC)2(H)2	H(CHNN)	N(CSiHH)(CHHN)(CH3)	112.4405	2.549	2	112.4405	6.498	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NC[6a]H)(NCC)(H)2	H(CHNN)	N(CC[6a]HH)(CCHH)(CHHN)	C(NC[6a]H)(NCC)(H)2	H(CHNN)	N(CC[6a]HH)(CCHH)(CHHN)	108.6345	0.022	2	108.6345	0.000	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCoC)(NCC)(H)2	H(CHNN)	N(CHHN)3	C(NCoC)(NCC)(H)2	H(CHNN)	N(CHHN)3	109.8470	6.464	4	109.8470	41.782	4	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCuC)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	C(NCuC)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	108.5839	0.614	7	108.5839	0.377	7	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiC)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	C(NNiC)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	112.7435	3.697	2	112.7435	13.671	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NSiC)(NCC)(H)2	H(CHNN)	N(CHHN)2(CH3)	C(NSiC)(NCC)(H)2	H(CHNN)	N(CHHN)2(CH3)	111.1880	2.570	2	111.1880	6.603	2	108.4484	3.098	101	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:N-3:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(NCC)(H)2	H(CHNN)	N(SiCl2C)(CHHN)(CH3)	C(NSiC)(NCC)(H)2	H(CHNN)	N(SiCl2C)(CHHN)(CH3)	112.7630	0.890	2	112.7630	0.791	2	112.7630	0.791	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:P-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCC)(PCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	C(NCC)(PCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	107.4685	2.472	4	107.4685	6.110	4	107.4685	6.110	4	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:S-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(SFe2)(H)2	H(CHNS)	N(C[5]C[5]2H)(CHHS)2	C(NC[5]C)(SFe2)(H)2	H(CHNS)	N(C[5]C[5]2H)(CHHS)2	108.4807	0.290	15	108.4807	0.084	15	108.4807	0.084	15	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N-3:S-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(SFe2)(H)2	H(CHNS)	N(C[6]C[6]2H)(CHHS)2	C(NC[6]C)(SFe2)(H)2	H(CHNS)	N(C[6]C[6]2H)(CHHS)2	108.5301	0.103	7	108.5301	0.011	7	108.5301	0.011	7	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5]C[5]2)(NCC)(H)2	H(CN[5]HN)	N(CN[5]HH)2(CCHH)	C(N[5]C[5]2)(NCC)(H)2	H(CN[5]HN)	N(CN[5]HH)2(CCHH)	110.1615	3.417	4	110.1615	11.678	4	109.1007	1.724	33	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5]C[5]N[5])(NCC)(H)2	H(CN[5]HN)	N(CC[3x6]HH)(CN[5]HH)2	C(N[5]C[5]N[5])(NCC)(H)2	H(CN[5]HN)	N(CC[3x6]HH)(CN[5]HH)2	108.1140	0.012	3	108.1140	0.000	3	109.1007	1.724	33	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5]C[5]N[5])(NCC)(H)2	H(CN[5]HN)	N(CC[5a]HH)(CN[5]HH)2	C(N[5]C[5]N[5])(NCC)(H)2	H(CN[5]HN)	N(CC[5a]HH)(CN[5]HH)2	109.0747	0.748	3	109.0747	0.560	3	109.1007	1.724	33	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5]C[5]N[5])(NCC)(H)2	H(CN[5]HN)	N(CN[5]HH)3	C(N[5]C[5]N[5])(NCC)(H)2	H(CN[5]HN)	N(CN[5]HH)3	109.0483	0.724	23	109.0483	0.524	23	109.1007	1.724	33	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5a]C[5a,6a]2)(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CCHH)2	C(N[5a]C[5a,6a]2)(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CCHH)2	109.1060	0.128	4	109.1060	0.016	4	108.8317	0.247	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)2(CCHH)	C(N[5a]C[5a,6a]C[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)2(CCHH)	108.7017	0.611	3	108.7017	0.374	3	108.8317	0.247	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5a]C[5a,6a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CC[6a]HH)(CN[5a]HH)(CH3)	C(N[5a]C[5a,6a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CC[6a]HH)(CN[5a]HH)(CH3)	108.1910	0.031	2	108.1910	0.001	2	108.8317	0.247	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5a]C[5a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CCHH)2	C(N[5a]C[5a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)(CCHH)2	108.1570	0.000	1	108.1570	0.000	1	108.8317	0.247	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5a]C[5a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)3	C(N[5a]C[5a]N[5a])(NCC)(H)2	H(CN[5a]HN)	N(CN[5a]HH)3	109.2314	0.320	11	109.2314	0.102	11	108.8317	0.247	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[5a]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(N[5a]N[5a]2)(NCC)(H)2	H(CN[5a]HN)	N(CC[6a]HH)2(CN[5a]HH)	C(N[5a]N[5a]2)(NCC)(H)2	H(CN[5a]HN)	N(CC[6a]HH)2(CN[5a]HH)	108.3823	0.098	7	108.3823	0.010	7	108.8317	0.247	28	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[6]-3:N-3:H-1:H-1:	C-4:	C[3]-4:C-4:C-4:	C(N[6]C[5,6]C[6])(NC[3]C)(H)2	H(CN[6]HN)	N(C[3]C[3]2H)(CN[6]HH)2	C(N[6]C[5,6]C[6])(NC[3]C)(H)2	H(CN[6]HN)	N(C[3]C[3]2H)(CN[6]HH)2	108.2180	0.000	1	108.2180	0.000	1	108.2575	0.003	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	N[6]-3:N-3:H-1:H-1:	C-4:	C[3]-4:C-4:C-4:	C(N[6]C[6,6a]C[5,6])(NC[3]C)(H)2	H(CN[6]HN)	N(C[3]C[3]2H)(CN[6]HH)2	C(N[6]C[6,6a]C[5,6])(NC[3]C)(H)2	H(CN[6]HN)	N(C[3]C[3]2H)(CN[6]HH)2	108.2970	0.000	1	108.2970	0.000	1	108.2575	0.003	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6]C)(NCC)(H)2	H(CHNP)	N(CC[6a]2H)(CHHP)2	C(PC[6]C)(NCC)(H)2	H(CHNP)	N(CC[6a]2H)(CHHP)2	107.4810	0.000	1	107.4810	0.000	1	109.7861	8.072	38	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[6a]2)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.7430	0.069	2	108.7430	0.005	2	109.7861	8.072	38	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	110.0554	2.959	12	110.0554	8.758	12	109.7861	8.072	38	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CC[6a]CH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CC[6a]CH)(CHHP)2	109.2846	3.313	11	109.2846	10.979	11	109.7861	8.072	38	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	110.0247	2.742	4	110.0247	7.517	4	109.7861	8.072	38	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CHHP)2(CC3)	C(PC[6a]C)(NCC)(H)2	H(CHNP)	N(CHHP)2(CC3)	110.5012	2.791	8	110.5012	7.791	8	109.7861	8.072	38	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	P[5]-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(P[5]C[5]2)(NCC)(H)2	H(CP[5]HN)	N(CP[5]HH)3	C(P[5]C[5]2)(NCC)(H)2	H(CP[5]HN)	N(CP[5]HH)3	109.8170	0.013	2	109.8170	0.000	2	109.8170	0.000	2	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CCCH)(CHHS)2	C(SFe2)(NCC)(H)2	H(CHNS)	N(CCCH)(CHHS)2	108.5004	0.429	16	108.5004	0.184	16	108.2727	0.296	167	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CCHH)(CHHS)2	C(SFe2)(NCC)(H)2	H(CHNS)	N(CCHH)(CHHS)2	108.2280	0.481	114	108.2280	0.232	114	108.2727	0.296	167	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CC[5a]HH)(CHHS)2	C(SFe2)(NCC)(H)2	H(CHNS)	N(CC[5a]HH)(CHHS)2	108.5848	0.133	12	108.5848	0.018	12	108.2727	0.296	167	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CC[6a]HH)(CHHS)2	C(SFe2)(NCC)(H)2	H(CHNS)	N(CC[6a]HH)(CHHS)2	107.8341	0.463	19	107.8341	0.215	19	108.2727	0.296	167	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CHHP)(CHHS)(CH3)	C(SFe2)(NCC)(H)2	H(CHNS)	N(CHHP)(CHHS)(CH3)	110.4660	0.040	2	110.4660	0.002	2	108.2727	0.296	167	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	4:4:4:	S-3:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SFe2)(NCC)(H)2	H(CHNS)	N(CHHS)2(CC3)	C(SFe2)(NCC)(H)2	H(CHNS)	N(CHHS)2(CC3)	108.6870	0.053	4	108.6870	0.003	4	108.2727	0.296	167	108.9332	1.323	4327	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:1:1:	4:	5:4:1:	N-3:C[6a]-3:H-1:H-1:	C-4:	C[3x3,4,3x5,14x6]-5:C-4:H-1:	C(NC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(H)2	H(CC[6a]HN)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)(H)	C(NC[3x3,4,3x5,14x6]H)(C[6a]C[6a]2)(H)2	H(CC[6a]HN)	N(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CC[6a]HH)(H)	109.5379	0.205	8	109.5379	0.042	8	109.5379	0.042	8	109.5379	0.042	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	3:4:1:	C[6]-3:N-3:O-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]N[6])(NC[6a]H)(OMo)(H)	H(CC[6]NO)	N(C[6a]C[6,6a]C[6a])(CC[6]HO)(H)	C(C[6]C[6]N[6])(NC[6a]H)(OMo)(H)	H(CC[6]NO)	N(C[6a]C[6,6a]C[6a])(CC[6]HO)(H)	109.0330	0.000	1	109.0330	0.000	1	109.0330	0.000	1	107.2509	14.014	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	3:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.7405	5.030	7	107.7405	25.299	7	107.7405	25.299	7	107.2509	14.014	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	3:4:1:	C[6a]-3:N-3:O-2:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	H(CC[6a]NO)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(NN[5a]H)(OH)(H)	H(CC[6a]NO)	N(N[5a]C[5a]2)(CC[6a]HO)(H)	106.3827	2.050	6	106.3827	4.202	6	106.3827	4.202	6	107.2509	14.014	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	3:4:3:	C-3:N-3:O-2:H-1:	C-4:	N-3:C-4:C-3:	C(CC[6a]O)(NCN)(OC)(H)	H(CCNO)	N(NC[6a]H)(CCHO)(COO)	C(CC[6a]O)(NCN)(OC)(H)	H(CCNO)	N(NC[6a]H)(CCHO)(COO)	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	3:4:4:	C[6a]-3:N-3:C-2:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(CC)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	107.5390	0.000	1	107.5390	0.000	1	107.5390	0.000	1	107.5390	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:3:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.7660	1.531	3	107.7660	2.343	3	107.7660	2.343	3	107.7660	2.343	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(H)	106.8100	0.000	1	106.8100	0.000	1	108.2366	5.455	10	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	108.1910	0.349	2	108.1910	0.122	2	108.2366	5.455	10	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	106.4865	4.085	2	106.4865	16.687	2	108.2366	5.455	10	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(NCH)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	109.2402	2.184	5	109.2402	4.772	5	108.2366	5.455	10	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.9560	0.000	1	106.9560	0.000	1	109.2310	10.351	2	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(NHS)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(NHS)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	111.5060	0.000	1	111.5060	0.000	1	109.2310	10.351	2	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:1:	C[6a]-3:N-3:C-2:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	H(CC[6a]CN)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CN)(H)	H(CC[6a]CN)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	107.5630	0.495	2	107.5630	0.245	2	107.5630	0.245	2	108.2824	4.812	14	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OC)	C(C[6a]C[6a]2)(NCO)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OC)	107.8620	0.000	1	107.8620	0.000	1	107.7995	0.008	2	107.7995	0.008	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:2:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(NCO)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(NCO)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OH)	107.7370	0.000	1	107.7370	0.000	1	107.7995	0.008	2	107.7995	0.008	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C-3:N-3:O-2:H-1:	C-4:	S-4:C-4:C-4:	C(CCH)(NCS)(OC)(H)	H(CCNO)	N(SC[6]OO)(CCCH)(CCHO)	C(CCH)(NCS)(OC)(H)	H(CCNO)	N(SC[6]OO)(CCCH)(CCHO)	102.7830	0.000	1	102.7830	0.000	1	102.7830	0.000	1	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C[5a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCHH)(CH3)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCHH)(CH3)	106.3350	0.000	1	106.3350	0.000	1	106.3350	0.000	1	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(NCC)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)2	106.6430	0.000	1	106.6430	0.000	1	106.7807	0.049	4	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(NCC)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CH3)	106.8820	0.320	2	106.8820	0.102	2	106.7807	0.049	4	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(NCC)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(NCC)(CN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	106.7160	0.000	1	106.7160	0.000	1	106.7807	0.049	4	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C[6a]-3:N-3:C-2:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(NSS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(NSS)(CC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	105.6510	0.509	3	105.6510	0.259	3	105.6510	0.259	3	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	C[6a]-3:N-3:S-2:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(NCS)(SC)(H)	H(CC[6a]NS)	N(CC[6a]HS)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(NCS)(SC)(H)	H(CC[6a]NS)	N(CC[6a]HS)(SC[6a]OO)(CH3)	105.8970	0.000	1	105.8970	0.000	1	105.8970	0.000	1	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:2:1:	4:	4:4:4:	N-3:C-3:O-2:H-1:	C-4:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(CNO)(OH)(H)	H(CCNO)	N(C[6]C[6]2H)2(CCHO)	C(NC[6]2)(CNO)(OH)(H)	H(CCNO)	N(C[6]C[6]2H)2(CCHO)	108.8790	0.000	1	108.8790	0.000	1	108.8790	0.000	1	106.1791	2.187	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)2(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NC[6a]H)(H)	H(CC[6a]2N)	N(C[6a]C[6a]2)(CC[6a]2H)(H)	104.4590	0.000	1	104.4590	0.000	1	104.4590	0.000	1	106.8905	8.436	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCO)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	109.3830	0.000	1	109.3830	0.000	1	108.7485	0.805	2	106.8905	8.436	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.1140	0.000	1	108.1140	0.000	1	108.7485	0.805	2	106.8905	8.436	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:C-3:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	H(CC[6a]CN)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	H(CC[6a]CN)	N(N[5a]C[5a]2)(CC[6a]CH)(H)	109.2530	0.000	1	109.2530	0.000	1	109.2530	0.000	1	106.8905	8.436	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:1:	C[6a]-3:N-3:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)2(H)	H(CC[6a]NN)	N(C[6a]C[6a]2)(CC[6a]HN)(H)	105.0670	4.040	2	105.0670	16.325	2	105.0670	16.325	2	106.8905	8.436	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:2:	C[6a]-3:C-3:N-3:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OB)	107.0855	0.641	2	107.0855	0.411	2	106.1280	2.956	3	106.1280	2.956	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:2:	C[6a]-3:C-3:N-3:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OSi)	C(C[6a]C[6a]2)(CC[6a]O)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OSi)	104.2130	0.000	1	104.2130	0.000	1	106.1280	2.956	3	106.1280	2.956	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	N[6]-3:C-4:C-3:	C(C[6a]C[6a]2)2(NN[6]C)(H)	H(CC[6a]2N)	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	C(C[6a]C[6a]2)2(NN[6]C)(H)	H(CC[6a]2N)	N(N[6]C[6]2)(CC[6a]2H)(CC[6a]O)	105.3450	0.000	1	105.3450	0.000	1	105.3450	0.000	1	105.3450	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:4:	C-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(CC[6a]C)(NC[6a]C)(CN[6]O)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	107.5290	0.000	1	107.5290	0.000	1	107.5290	0.000	1	106.7625	1.175	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	3:4:4:	C[6a]-3:N-3:C-3:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	C(C[6a]C[6a]2)(NC[6a]C)(COO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CH3)	105.9960	0.000	1	105.9960	0.000	1	105.9960	0.000	1	106.7625	1.175	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:1:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(H)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NHH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(H)2	108.6450	0.000	1	108.6450	0.000	1	108.6450	0.000	1	108.6450	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCH)(CCN)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CCH)(CCN)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	107.1430	0.000	1	107.1430	0.000	1	107.1430	0.000	1	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C-3:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.5880	0.000	1	108.5880	0.000	1	108.5880	0.000	1	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	108.2260	0.000	1	108.2260	0.000	1	108.2260	0.000	1	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	109.0760	0.000	1	109.0760	0.000	1	109.0760	0.000	1	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6]-3:N-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6]C[6]N[6])(NHN)2(H)	H(CC[6]NN)	N(CC[6]HN)(NNiC)(H)	C(C[6]C[6]N[6])(NHN)2(H)	H(CC[6]NN)	N(CC[6]HN)(NNiC)(H)	105.8675	0.009	2	105.8675	0.000	2	105.8675	0.000	2	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CNO)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CNO)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	108.2800	0.000	1	108.2800	0.000	1	109.2780	0.756	3	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(COO)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	109.7770	0.133	2	109.7770	0.018	2	109.2780	0.756	3	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.5400	0.848	3	107.5400	0.719	3	108.0796	1.518	5	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	107.7820	0.000	1	107.7820	0.000	1	108.0796	1.518	5	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CNO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CNO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	109.9960	0.000	1	109.9960	0.000	1	108.0796	1.518	5	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[5a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	110.4730	0.000	1	110.4730	0.000	1	110.4730	0.000	1	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	108.9570	0.000	1	108.9570	0.000	1	108.9570	0.000	1	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SCO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SCO)(H)	108.8789	2.493	7	108.8789	6.214	7	108.8789	6.214	7	108.4601	3.125	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	106.0240	0.000	1	106.0240	0.000	1	106.0240	0.000	1	107.0750	2.209	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:3:4:	N[5]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(N[5]C[5]N[5])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)	C(N[5]C[5]N[5])(C[6a]C[6a]2)(NC[6a]C)(H)	H(CC[6a]N[5]N)	N(CC[6a]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)	108.1260	0.000	1	108.1260	0.000	1	108.1260	0.000	1	107.0750	2.209	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C-3:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCC)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCC)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	103.8810	0.000	1	103.8810	0.000	1	106.6567	6.793	3	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C-3:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCS)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCS)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.0370	0.000	1	107.0370	0.000	1	106.6567	6.793	3	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C-3:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]C)(CC[6a]O)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]C)(CC[6a]O)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	109.0520	0.000	1	109.0520	0.000	1	106.6567	6.793	3	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C-3:N-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(COO)(NCH)2(H)	H(CCNN)	N(CC[6a]CH)(CCHN)(H)	C(COO)(NCH)2(H)	H(CCNN)	N(CC[6a]CH)(CCHN)(H)	106.4830	0.000	1	106.4830	0.000	1	106.4830	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[5]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]HH)(H)	108.9510	0.000	1	108.9510	0.000	1	108.9510	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[5a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	108.4170	0.000	1	108.4170	0.000	1	108.4170	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CCCH)(H)	107.3460	0.000	1	107.3460	0.000	1	107.0450	0.181	2	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CCCH)(H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CCCH)(H)	106.7440	0.000	1	106.7440	0.000	1	107.0450	0.181	2	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6]C[6]2)(COO)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2)(COO)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCOO)(H)	107.9720	0.000	1	107.9720	0.000	1	107.9720	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6]-3:C[6]-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]N[6])2(NHS)(H)	H(CC[6]2N)	N(SC[6a]OO)(CC[6]2H)(H)	C(C[6]C[6]N[6])2(NHS)(H)	H(CC[6]2N)	N(SC[6a]OO)(CC[6]2H)(H)	107.4290	0.000	1	107.4290	0.000	1	107.4290	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	107.3290	0.675	2	107.3290	0.455	2	107.8020	1.264	10	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CClC)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CClC)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	106.9650	0.000	1	106.9650	0.000	1	107.8020	1.264	10	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CNO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.6037	0.984	3	108.6037	0.968	3	107.8020	1.264	10	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHN)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHN)(H)	106.7640	0.000	1	106.7640	0.000	1	107.8020	1.264	10	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]3)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]3)(H)	108.8240	0.310	2	108.8240	0.096	2	107.8020	1.264	10	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(COO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	106.1740	0.000	1	106.1740	0.000	1	107.8020	1.264	10	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCC)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	104.8238	4.828	7	104.8238	23.313	7	106.4322	16.759	12	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.3220	0.361	2	108.3220	0.130	2	106.4322	16.759	12	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(COO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.9253	0.470	3	108.9253	0.221	3	106.4322	16.759	12	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C-3:N-3:H-1:	C-4:	P[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	H(CC[6a]CN)	N(P[5]N[5]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CN[6]O)(NP[5]H)(H)	H(CC[6a]CN)	N(P[5]N[5]2O)(CC[6a]CH)(H)	108.9340	0.000	1	108.9340	0.000	1	108.9340	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[5a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)(H)	107.6810	0.000	1	107.6810	0.000	1	107.6810	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCHH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCHH)(H)	108.1570	0.000	1	108.1570	0.000	1	108.3398	0.314	15	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(H)	108.2580	0.563	11	108.2580	0.317	11	108.3398	0.314	15	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(H)	108.0340	0.000	1	108.0340	0.000	1	108.3398	0.314	15	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[5]CH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[5]CH)(H)	109.2110	0.000	1	109.2110	0.000	1	108.3398	0.314	15	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)2(NCH)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]CH)(H)	108.8570	0.000	1	108.8570	0.000	1	108.3398	0.314	15	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(H)	107.0815	0.627	10	107.0815	0.393	10	107.1144	0.366	11	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]N[6a])2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(H)	C(C[6a]C[6a]N[6a])2(NHS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(H)	107.4430	0.000	1	107.4430	0.000	1	107.1144	0.366	11	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:1:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)2(NC[6]H)(H)	H(CC[6a]2N)	N(C[6]C[6,6a]C[6]H)(CC[6a]2H)(H)	C(C[6a]C[6a]2)2(NC[6]H)(H)	H(CC[6a]2N)	N(C[6]C[6,6a]C[6]H)(CC[6a]2H)(H)	106.0240	0.000	1	106.0240	0.000	1	106.0240	0.000	1	107.4510	4.254	61	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:2:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC3)(OB)	C(C[6a]C[6a]2)(CC[6a]C)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC3)(OB)	106.6195	0.685	2	106.6195	0.469	2	106.6195	0.469	2	106.6195	0.469	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:N-3:	C(C[6a]C[6a]2)(CCN)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(NCH)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(NCH)	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	106.7357	2.428	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]HH)(SCO)	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CC[6a]HH)(SCO)	105.2050	0.000	1	105.2050	0.000	1	105.9435	1.091	2	106.7357	2.428	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:3:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CH3)(SCO)	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CH3)(SCO)	106.6820	0.000	1	106.6820	0.000	1	105.9435	1.091	2	106.7357	2.428	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	104.2960	0.000	1	104.2960	0.000	1	104.2960	0.000	1	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(CCH)2(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCH)2(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	107.1970	0.000	1	107.1970	0.000	1	106.0740	0.607	4	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(COO)2(NCS)(H)	H(CCCN)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	H(CCCN)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	105.9410	0.000	1	105.9410	0.000	1	106.0740	0.607	4	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(COO)2(NCS)(H)	H(CCCN)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(COO)2(NCS)(H)	H(CCCN)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	105.5790	0.226	2	105.5790	0.051	2	106.0740	0.607	4	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)(CHHN)	105.3770	0.000	1	105.3770	0.000	1	105.6610	0.161	2	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(CC[6a]HH)2	105.9450	0.000	1	105.9450	0.000	1	105.6610	0.161	2	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[5a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	H(CC[5a]C[6a]N)	N(CC[5a]C[6a]H)(SC[6a]OO)(CCCH)	106.5250	0.000	1	106.5250	0.000	1	106.5250	0.000	1	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	107.6510	0.000	1	107.6510	0.000	1	107.8265	0.062	2	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CCC)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCC)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	108.0020	0.000	1	108.0020	0.000	1	107.8265	0.062	2	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CH3)2	C(C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CH3)2	107.4920	0.000	1	107.4920	0.000	1	107.4149	2.206	10	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCHH)2	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CCHH)2	104.6950	0.156	2	104.6950	0.024	2	107.4149	2.206	10	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CH3)2	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CH3)2	107.5830	0.000	1	107.5830	0.000	1	107.4149	2.206	10	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CHHP)2	C(C[6a]C[6a]2)2(NCC)(H)	H(CC[6a]2N)	N(CC[6a]2H)(CHHP)2	108.2807	0.316	6	108.2807	0.100	6	107.4149	2.206	10	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	C[6a]-3:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	C(C[6a]C[6a]2)2(NCS)(H)	H(CC[6a]2N)	N(CC[6a]2H)(SC[6a]OO)(CCCH)	106.6540	0.266	2	106.6540	0.071	2	106.6540	0.071	2	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	N[5]-3:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(N[5]C[5]2)(CClC)(NCS)(H)	H(CN[5]CN)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	C(N[5]C[5]2)(CClC)(NCS)(H)	H(CN[5]CN)	N(CC[6a]HH)(SC[6a]OO)(CN[5]CH)	106.4700	0.000	1	106.4700	0.000	1	106.4700	0.000	1	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:3:1:	4:	4:4:4:	N[5a]-3:C-3:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(N[5a]N[5a]2)(CCI)(NCS)(H)	H(CN[5a]CN)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	H(CN[5a]CN)	N(CC[6a]HH)(CN[5a]CH)(SC[6a]OO)	107.4520	0.000	1	107.4520	0.000	1	107.4520	0.000	1	106.8113	1.716	24	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[5a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	H(CC[5a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[5a]CH)(H)	108.1000	0.000	1	108.1000	0.000	1	108.1000	0.000	1	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[5a]C[5a]N[5a])(CC[6a]CH)(H)	108.3410	0.167	2	108.3410	0.028	2	108.3410	0.028	2	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6]C[6]2)(CC[6a]CH)(H)	107.6890	0.000	1	107.6890	0.000	1	107.6890	0.000	1	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCCH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.2485	2.464	4	108.2485	6.072	4	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCFF)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	107.3700	0.000	1	107.3700	0.000	1	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a,6a]C[6a])(CC[6a]CH)(H)	108.1155	0.899	2	108.1155	0.808	2	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.1903	0.929	9	108.1903	0.862	9	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHH)(H)	H(CC[6a]CN)	N(C[6a]C[6a]N[6a])(CC[6a]CH)(H)	106.9590	0.000	1	106.9590	0.000	1	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	110.9030	5.739	2	110.9030	32.935	2	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.0560	0.000	1	108.0560	0.000	1	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6a]H)(CHHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	109.0470	0.000	1	109.0470	0.000	1	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.3200	0.000	1	108.3200	0.000	1	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]N[6a]2)(NC[6a]H)(CH3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	109.2750	0.000	1	109.2750	0.000	1	108.4248	3.476	23	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:P-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(CC[6a]NP)	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[5a]H)(PO3)(H)	H(CC[6a]NP)	N(C[5a]N[5a]O[5a])(CC[6a]HP)(H)	107.9490	0.269	2	107.9490	0.072	2	107.9490	0.072	2	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	C[6a]-3:N-3:P-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(CC[6a]NP)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(NC[6a]H)(PO3)(H)	H(CC[6a]NP)	N(C[6a]C[6a]2)(CC[6a]HP)(H)	107.9130	0.000	1	107.9130	0.000	1	107.9130	0.000	1	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:1:	N-3:N-3:C-4:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)2(CCHO)(H)	H(CCNN)	N(C[5a]N[5a]S[5a])(CCHN)(H)	C(NC[5a]H)2(CCHO)(H)	H(CCNN)	N(C[5a]N[5a]S[5a])(CCHN)(H)	109.3550	0.000	1	109.3550	0.000	1	109.3550	0.000	1	108.3680	2.624	31	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:2:	C-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(OH)	C(CC[6a]O)(NC[6a]O)(CCHH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(OH)	108.1920	0.000	1	108.1920	0.000	1	108.1920	0.000	1	106.2860	2.752	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:2:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC)	105.1670	0.000	1	105.1670	0.000	1	105.3330	0.055	2	106.2860	2.752	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:2:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC[5])	C(C[6a]C[6a]2)(NC[6a]O)(CC3)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OC[5])	105.4990	0.000	1	105.4990	0.000	1	105.3330	0.055	2	106.2860	2.752	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:4:	C-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	C(CC[6a]O)(NC[6a]C)(CHHN)(H)	H(CCCN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCCH)	108.3160	0.000	1	108.3160	0.000	1	108.3160	0.000	1	107.4315	1.565	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	3:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	C(C[6a]C[6a]2)(NC[6a]C)(CCHO)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(CCHH)	106.5470	0.000	1	106.5470	0.000	1	106.5470	0.000	1	107.4315	1.565	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:1:	C[5a]-3:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	H(CC[5a]CN)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	H(CC[5a]CN)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	109.2230	0.000	1	109.2230	0.000	1	109.2230	0.000	1	109.3975	1.059	12	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(CC[6a]CN)	N(C[5]C[5]2Fe)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CH3)(H)	H(CC[6a]CN)	N(C[5]C[5]2Fe)(CC[6a]CH)(H)	108.7830	0.252	2	108.7830	0.063	2	109.3970	1.163	3	109.3975	1.059	12	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	H(CC[6a]CN)	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[5]H)(CHHO)(H)	H(CC[6a]CN)	N(C[5]C[5,6a]C[5]C)(CC[6a]CH)(H)	110.6250	0.000	1	110.6250	0.000	1	109.3970	1.163	3	109.3975	1.059	12	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2C)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2C)(CC[6a]CH)(H)	111.6980	0.000	1	111.6980	0.000	1	109.6034	1.233	7	109.3975	1.059	12	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NC[6]H)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(H)	109.2543	0.675	6	109.2543	0.455	6	109.6034	1.233	7	109.3975	1.059	12	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:1:	C[6a]-3:N-3:C-4:H-1:	C-4:	P[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(NP[6]H)(CH3)(H)	H(CC[6a]CN)	N(P[6]O[6]2O)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(NP[6]H)(CH3)(H)	H(CC[6a]CN)	N(P[6]O[6]2O)(CC[6a]CH)(H)	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	109.3975	1.059	12	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	H(CC[6a]CN)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[5]C)(CH3)(H)	H(CC[6a]CN)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	107.0853	1.134	9	107.0853	1.286	9	107.0853	1.286	9	106.0044	1.464	27	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[3,6]C[6]H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[3,6]C[6]H)(CC[6a]CH)(CC[6a]HH)	105.2350	1.369	2	105.2350	1.874	2	105.3815	1.085	11	106.0044	1.464	27	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	C(C[6a]C[6a]2)(NC[6]C)(CH3)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(CC[6a]HH)	105.4141	1.056	9	105.4141	1.116	9	105.3815	1.085	11	106.0044	1.464	27	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:4:	C[6a]-3:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:S-4:	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	C(C[6a]C[6a]2)(NC[6]S)(CCHH)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(SC[6a]OO)	105.0100	0.000	1	105.0100	0.000	1	105.0100	0.000	1	106.0044	1.464	27	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:4:	N-3:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)2(CCHH)(H)	H(CCNN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCHH)(H)	H(CCNN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	105.3960	0.011	2	105.3960	0.000	2	105.6908	0.114	6	106.0044	1.464	27	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:3:4:1:	4:	4:4:4:	N-3:N-3:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)2(CCl2H)(H)	H(CCNN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)2(CCl2H)(H)	H(CCNN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	105.8383	0.321	4	105.8383	0.103	4	105.6908	0.114	6	106.0044	1.464	27	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C[6a]-3:C-4:	C(NC[5a]C[6a])(CCHO)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)	C(NC[5a]C[6a])(CCHO)(H)2	H(CCHN)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)	108.4450	0.007	2	108.4450	0.000	2	108.4450	0.000	2	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C[6]-3:C-4:	C(NC[6]2)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]N[6])2(CCHH)	C(NC[6]2)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]N[6])2(CCHH)	109.7110	0.000	1	109.7110	0.000	1	109.7110	0.000	1	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	108.6720	0.037	2	108.6720	0.001	2	107.5615	3.646	8	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]C)(CCHH)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]C)(CCHH)	108.7010	2.950	2	108.7010	8.703	2	107.5615	3.646	8	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-3:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]O)(CCHH)	106.4365	1.494	4	106.4365	2.232	4	107.5615	3.646	8	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	109.4285	0.082	6	109.4285	0.007	6	109.3730	1.616	28	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	109.4054	1.506	20	109.4054	2.267	20	109.3730	1.616	28	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])2(CCHH)	C(NC[6a]2)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])2(CCHH)	108.8825	0.052	2	108.8825	0.003	2	109.3730	1.616	28	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:N-3:C-4:	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	C(NC[6a]N)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(NC[6a]C)(CCHH)	109.4615	0.005	2	109.4615	0.000	2	109.4615	0.000	2	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:3:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(NC[6a]2)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	C(NC[6a]2)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	107.5870	0.027	2	107.5870	0.001	2	107.5870	0.001	2	108.9217	2.259	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CCHH)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(H)	110.0205	1.409	2	110.0205	1.986	2	109.2834	0.548	8	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	C(NC[5a]H)(CH3)(H)2	H(CCHN)	N(C[5a]C[5a]2)(CCHH)(H)	108.7110	0.076	2	108.7110	0.006	2	109.2834	0.548	8	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CN3)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(H)	109.3305	0.047	2	109.3305	0.002	2	109.2834	0.548	8	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(NC[5a]H)(CN3)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(H)	C(NC[5a]H)(CN3)(H)2	H(CCHN)	N(C[5a]N[5a]2)(CCHH)(H)	109.0715	0.084	2	109.0715	0.007	2	109.2834	0.548	8	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CC3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CC3)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	107.0145	1.310	2	107.0145	1.717	2	109.4480	2.144	9	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]N[6])(CCHH)(H)	110.1433	0.186	7	110.1433	0.035	7	109.4480	2.144	9	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CC3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.2878	0.056	4	109.2878	0.003	4	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCFH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	C(NC[6a]H)(CCFH)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)(H)	109.0120	0.016	2	109.0120	0.000	2	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.0260	0.470	31	109.0260	0.221	31	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHH)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)(H)	109.2355	0.073	2	109.2355	0.005	2	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CCHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	108.5683	0.562	3	108.5683	0.316	3	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[5a,6a]C[6a])(CCHH)(H)	108.9940	1.644	4	108.9940	2.702	4	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.5672	0.108	6	109.5672	0.012	6	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.4368	0.786	8	109.4368	0.617	8	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.5563	0.523	11	109.5563	0.274	11	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCHH)(H)	109.6280	0.035	2	109.6280	0.001	2	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.3073	0.565	11	109.3073	0.319	11	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(NC[6a]H)(CHHS)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.5635	0.049	2	109.5635	0.002	2	109.2315	0.370	86	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	N[5]-3:C-4:H-1:	C(NN[5]H)(CF3)(H)2	H(CCHN)	N(N[5]C[5]2)(CCHH)(H)	C(NN[5]H)(CF3)(H)2	H(CCHN)	N(N[5]C[5]2)(CCHH)(H)	109.9740	0.021	2	109.9740	0.000	2	109.9177	0.004	4	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	N[5]-3:C-4:H-1:	C(NN[5]H)(CHHO)(H)2	H(CCHN)	N(N[5]C[5,6]C[5])(CCHH)(H)	C(NN[5]H)(CHHO)(H)2	H(CCHN)	N(N[5]C[5,6]C[5])(CCHH)(H)	109.8615	0.019	2	109.8615	0.000	2	109.9177	0.004	4	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(NN[5a]H)(CFNN)(H)2	H(CCHN)	N(N[5a]C[5a]2)(CCHH)(H)	C(NN[5a]H)(CFNN)(H)2	H(CCHN)	N(N[5a]C[5a]2)(CCHH)(H)	110.1655	0.043	2	110.1655	0.002	2	110.1883	1.266	15	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(NN[5a]H)(CN3)(H)2	H(CCHN)	N(N[5a]C[5a]2)(CCHH)(H)	C(NN[5a]H)(CN3)(H)2	H(CCHN)	N(N[5a]C[5a]2)(CCHH)(H)	109.8065	0.190	4	109.8065	0.036	4	110.1883	1.266	15	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:C-4:H-1:H-1:	C-4:	N[5a]-3:C-4:H-1:	C(NN[5a]H)(CN3)(H)2	H(CCHN)	N(N[5a]C[5a]N[5a])(CCHH)(H)	C(NN[5a]H)(CN3)(H)2	H(CCHN)	N(N[5a]C[5a]N[5a])(CCHH)(H)	110.3630	1.447	9	110.3630	2.094	9	110.1883	1.266	15	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	109.2705	0.856	4	109.2705	0.733	4	108.9655	0.548	8	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:1:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(PSeCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	C(NC[6a]H)(PSeCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)(H)	108.6605	0.545	4	108.6605	0.298	4	108.9655	0.548	8	109.3649	0.684	130	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:N-3:	C(NC[5a]N)(CN3)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	C(NC[5a]N)(CN3)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(CCHH)(NOO)	109.2740	0.025	2	109.2740	0.001	2	109.2740	0.001	2	109.1628	0.017	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:3:	N-3:C-4:H-1:H-1:	C-4:	N[3]-3:C-4:C-3:	C(NN[3]C)(CH3)(H)2	H(CCHN)	N(N[3]C[3]2)(CCHH)(COO)	C(NN[3]C)(CH3)(H)2	H(CCHN)	N(N[3]C[3]2)(CCHH)(COO)	109.0515	0.016	2	109.0515	0.000	2	109.0515	0.000	2	109.1628	0.017	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-3:S-4:C-4:	C(NC[5]S)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	C(NC[5]S)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]C[5])(SC[6a]OO)(CCHH)	109.0975	0.028	2	109.0975	0.001	2	109.0975	0.001	2	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CHHN)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)(CC3)	C(NC[5a]C)(CHHN)(H)2	H(CCHN)	N(C[5a]C[5a]O[5a])(CCHH)(CC3)	109.0755	0.057	2	109.0755	0.003	2	109.0755	0.003	2	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(NC[5a]S)(CCHH)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	108.9730	0.000	1	108.9730	0.000	1	108.9730	0.000	1	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2)(CC[6a]HH)(CCHH)	C(NC[6]C)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2)(CC[6a]HH)(CCHH)	108.5320	0.041	2	108.5320	0.002	2	108.5320	0.002	2	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CCCN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	109.3030	0.020	2	109.3030	0.000	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCCO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCCO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.6136	0.093	12	109.6136	0.009	12	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	109.7537	3.229	4	109.7537	10.424	4	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(CH3)	108.1178	1.888	16	108.1178	3.565	16	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.9313	0.407	12	108.9313	0.165	12	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[5,6a]C[6a])(CCHH)(CH3)	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[5,6a]C[6a])(CCHH)(CH3)	109.0315	0.046	2	109.0315	0.002	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	108.7870	2.734	2	108.7870	7.473	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CCHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.1075	0.271	2	108.1075	0.073	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(CCHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(CCHH)	109.0715	0.029	2	109.0715	0.001	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.7338	0.425	18	108.7338	0.180	18	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]CC)(CCHH)	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]CC)(CCHH)	109.2245	0.095	2	109.2245	0.009	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	C(NC[6a]C)(CH3)(H)2	H(CCHN)	N(C[6a]N[6a]2)(CCHH)2	109.1457	0.080	8	109.1457	0.006	8	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.8257	0.278	4	108.8257	0.077	4	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	109.0339	0.138	12	109.0339	0.019	12	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	C(NC[6a]C)(CHHN)(H)2	H(CCHN)	N(C[6a]C[6a]N[6a])(CCHH)2	109.3520	0.027	2	109.3520	0.001	2	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	109.1964	0.579	21	109.1964	0.335	21	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	C(NC[6a]C)(CHHP)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)2	108.6582	0.039	4	108.6582	0.002	4	108.9523	1.037	125	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:C-4:S-4:	C(NC[6a]S)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	C(NC[6a]S)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(SCOO)	109.3395	0.008	2	109.3395	0.000	2	109.3395	0.000	2	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCCH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.3620	0.000	1	109.3620	0.000	1	108.6522	3.567	13	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CCHH)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.1710	0.006	2	109.1710	0.000	2	108.6522	3.567	13	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CH3)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	109.1368	0.301	8	109.1368	0.090	8	108.6522	3.567	13	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(NC[6a]S)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	C(NC[6a]S)(CHHO)(H)2	H(CCHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CCHH)	105.8400	4.841	2	105.8400	23.434	2	108.6522	3.567	13	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:C-4:H-1:H-1:	C-4:	N[5a]-3:C-4:C-4:	C(NN[5a]C)(CH3)(H)2	H(CCHN)	N(N[5a]C[5a]N[5a])(CCHH)2	C(NN[5a]C)(CH3)(H)2	H(CCHN)	N(N[5a]C[5a]N[5a])(CCHH)2	107.1859	3.370	16	107.1859	11.357	16	107.1859	11.357	16	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(NC[6]C)(PPdCC)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(CH3)	C(NC[6]C)(PPdCC)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(CH3)	109.0815	0.036	2	109.0815	0.001	2	109.0815	0.001	2	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PCoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PCoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.9657	0.191	29	108.9657	0.037	29	108.8915	0.134	44	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PMoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.3127	0.261	4	109.3127	0.068	4	108.8915	0.134	44	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	107.9825	0.292	4	107.9825	0.085	4	108.8915	0.134	44	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PPdCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PPdCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.9195	0.107	4	108.9195	0.011	4	108.8915	0.134	44	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(PRuCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(NC[6a]C)(PRuCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.7877	0.084	3	108.7877	0.007	3	108.8915	0.134	44	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:In-4:C-4:	C(NC[6a]In)(PCoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(InCoNN)(CHHP)	C(NC[6a]In)(PCoCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(InCoNN)(CHHP)	109.6048	0.521	6	109.6048	0.271	6	110.1077	0.861	23	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	3:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6a]-3:In-4:C-4:	C(NC[6a]In)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(InNiNN)(CHHP)	C(NC[6a]In)(PNiCC)(H)2	H(CHNP)	N(C[6a]C[6a]2)(InNiNN)(CHHP)	110.2852	0.985	17	110.2852	0.971	17	110.1077	0.861	23	108.9199	1.943	232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:3:4:	N-3:C-4:H-1:H-1:	C-4:	C-4:C[6a]-3:C-4:	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	C(NC[6a]C)(CCHH)(H)2	H(CCHN)	N(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCHH)	107.2185	0.012	2	107.2185	0.000	2	107.2185	0.000	2	107.2185	0.000	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(H)	C(NC[5]H)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(H)	109.0145	0.049	2	109.0145	0.002	2	109.6771	0.201	14	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CCCH)(H)2	H(CCHN)	N(C[5]C[5]N[5]C)(CCHH)(H)	C(NC[5]H)(CCCH)(H)2	H(CCHN)	N(C[5]C[5]N[5]C)(CCHH)(H)	109.5615	0.019	2	109.5615	0.000	2	109.6771	0.201	14	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CCHH)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	110.0387	0.612	4	110.0387	0.374	4	109.6771	0.201	14	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CHHN)(H)2	H(CCHN)	N(C[5]C[5]2H)(CCHH)(H)	C(NC[5]H)(CHHN)(H)2	H(CCHN)	N(C[5]C[5]2H)(CCHH)(H)	109.6815	0.008	2	109.6815	0.000	2	109.6771	0.201	14	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CHHO)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	C(NC[5]H)(CHHO)(H)2	H(CCHN)	N(C[5]C[5,6a]N[5]H)(CCHH)(H)	109.7022	0.143	4	109.7022	0.020	4	109.6771	0.201	14	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6,6]-4:C-4:H-1:	C(NC[6,6]H)(CHHO)(H)2	H(CCHN)	N(C[6,6]C[3x6]2H)(CCHH)(H)	C(NC[6,6]H)(CHHO)(H)2	H(CCHN)	N(C[6,6]C[3x6]2H)(CCHH)(H)	109.6540	0.017	2	109.6540	0.000	2	109.6540	0.000	2	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCCH)(H)2	H(CCHN)	N(C[6]C[6]O[6]H)(CCHH)(H)	C(NC[6]H)(CCCH)(H)2	H(CCHN)	N(C[6]C[6]O[6]H)(CCHH)(H)	109.1610	0.000	1	109.1610	0.000	1	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCCS)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CCCS)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	108.9793	5.104	8	108.9793	26.055	8	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	109.4360	0.000	1	109.4360	0.000	1	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	108.9356	0.559	7	108.9356	0.313	7	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]N[5,6]C[6]H)(CCHH)(H)	C(NC[6]H)(CCHH)(H)2	H(CCHN)	N(C[6]N[5,6]C[6]H)(CCHH)(H)	109.7590	0.045	2	109.7590	0.002	2	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]C[5a,6]C[6]H)(CCHH)(H)	C(NC[6]H)(CH3)(H)2	H(CCHN)	N(C[6]C[5a,6]C[6]H)(CCHH)(H)	109.3795	0.012	2	109.3795	0.000	2	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6,6a]2C[6a])(CCHH)(H)	109.5868	0.104	11	109.5868	0.011	11	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	C(NC[6]H)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	109.6750	0.000	1	109.6750	0.000	1	109.2845	5.864	33	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	Ga[6]-4:C-4:H-1:	C(NGa[6]H)(CH3)(H)2	H(CCHN)	N(Ga[6]N[6]2O)(CCHH)(H)	C(NGa[6]H)(CH3)(H)2	H(CCHN)	N(Ga[6]N[6]2O)(CCHH)(H)	109.6310	0.007	2	109.6310	0.000	2	109.6310	0.000	2	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CCHH)(H)2	H(CCHN)	N(P[6]N[6]2N)(CCHH)(H)	C(NP[6]H)(CCHH)(H)2	H(CCHN)	N(P[6]N[6]2N)(CCHH)(H)	109.3055	0.026	2	109.3055	0.001	2	109.4280	0.021	4	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:1:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CH3)(H)2	H(CCHN)	N(P[6]N[6]2Cl)(CCHH)(H)	C(NP[6]H)(CH3)(H)2	H(CCHN)	N(P[6]N[6]2Cl)(CCHH)(H)	109.5505	0.062	2	109.5505	0.004	2	109.4280	0.021	4	109.4209	3.556	55	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:O-2:	C(NC[5]O)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]O[5]H)(CCHH)(OC)	C(NC[5]O)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]O[5]H)(CCHH)(OC)	105.3480	1.744	2	105.3480	3.041	2	105.9513	2.612	3	107.2262	4.354	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:O-2:	C(NC[5]O)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]O[5]H)(CCHH)(OH)	C(NC[5]O)(CCHH)(H)2	H(CCHN)	N(C[5]C[5]O[5]H)(CCHH)(OH)	107.1580	0.000	1	107.1580	0.000	1	105.9513	2.612	3	107.2262	4.354	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:2:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:O-2:	C(NC[6]O)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]O[6]H)(CCHH)(OC)	C(NC[6]O)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]O[6]H)(CCHH)(OC)	109.1385	0.049	2	109.1385	0.002	2	109.1385	0.002	2	107.2262	4.354	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[3]-4:C-4:C-3:	C(NC[3]C)(CCHN)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(COO)	C(NC[3]C)(CCHN)(H)2	H(CCHN)	N(C[3]C[3]2H)(CCHH)(COO)	109.5330	0.000	1	109.5330	0.000	1	109.5330	0.000	1	108.4608	0.158	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-3:	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCN)	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCN)	108.6650	0.030	2	108.6650	0.001	2	108.6650	0.001	2	108.4608	0.158	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:P-3:	C(NC[5]P)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(PCl2)	C(NC[5]P)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(PCl2)	108.1855	0.011	2	108.1855	0.000	2	108.2445	0.010	6	108.4608	0.158	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:P-3:	C(NC[5]P)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(PNN)	C(NC[5]P)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(PNN)	108.2740	0.111	4	108.2740	0.012	4	108.2445	0.010	6	108.4608	0.158	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:3:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-3:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CPtN)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CPtN)	108.3695	0.022	2	108.3695	0.000	2	108.3695	0.000	2	108.4608	0.158	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Y)(CCHH)2	C(NB[6]C)(CH3)(H)2	H(CCHN)	N(B[6]C[6]2Y)(CCHH)2	108.2113	0.116	4	108.2113	0.014	4	108.2113	0.014	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C-4:C-4:Si-4:	C(NSiC)(CH3)(H)2	H(CCHN)	N(CCHH)2(SiC3)	C(NSiC)(CH3)(H)2	H(CCHN)	N(CCHH)2(SiC3)	108.4741	0.114	7	108.4741	0.013	7	108.4741	0.013	7	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3,3]-4:C-4:C-4:	C(NC[3,3]C)(CH3)(H)2	H(CCHN)	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	C(NC[3,3]C)(CH3)(H)2	H(CCHN)	N(C[3,3]Nb[4x3]O[3]2)(CCHH)2	109.1873	0.178	4	109.1873	0.032	4	109.1873	0.032	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3,6]-4:C-4:C-4:	C(NC[3,6]C)(CH3)(H)2	H(CCHN)	N(C[3,6]C[3,6]C[3]S[6])(CCHH)2	C(NC[3,6]C)(CH3)(H)2	H(CCHN)	N(C[3,6]C[3,6]C[3]S[6])(CCHH)2	107.1205	4.888	4	107.1205	23.893	4	107.1205	23.893	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3]-4:S-4:C-4:	C(NC[3]S)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	C(NC[3]S)(CCHH)(H)2	H(CCHN)	N(C[3]C[3]2H)(SC[6a]OO)(CCHH)	109.4730	1.911	4	109.4730	3.653	4	109.4730	3.653	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[3x6]-4:C-4:C-4:	C(NC[3x6]C)(CHHN)(H)2	H(CCHN)	N(C[3x6]C[6,6]3)(CCHH)2	C(NC[3x6]C)(CHHN)(H)2	H(CCHN)	N(C[3x6]C[6,6]3)(CCHH)2	110.1388	1.695	12	110.1388	2.873	12	110.1388	2.873	12	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[4]-4:C-4:C-4:	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]C[4,5]C[4]H)(CCHH)2	C(NC[4]C)(CH3)(H)2	H(CCHN)	N(C[4]C[4,5]C[4]H)(CCHH)2	108.3745	0.613	4	108.3745	0.376	4	108.3745	0.376	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	C(NC[5]C)(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(CCHH)(CCHN)	108.4837	0.127	10	108.4837	0.016	10	108.4837	0.016	10	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[5]-4:C[3]-4:C-4:	C(NC[3]C[5])(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(C[3]C[3]2N)(CCHH)	C(NC[3]C[5])(CC3)(H)2	H(CCHN)	N(C[5]C[5]2Fe)(C[3]C[3]2N)(CCHH)	108.4253	0.106	4	108.4253	0.011	4	108.4253	0.011	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6,6]-4:C-4:C-4:	C(NC[6,6]C)(CCHH)(H)2	H(CCHN)	N(C[6,6]C[3x6]C[6,6]C)(CCHH)2	C(NC[6,6]C)(CCHH)(H)2	H(CCHN)	N(C[6,6]C[3x6]C[6,6]C)(CCHH)2	109.1822	0.272	4	109.1822	0.074	4	109.1822	0.074	4	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6,6a]C[6]H)(CC[5a]HH)(CCHH)	108.4905	0.019	2	108.4905	0.000	2	108.7598	0.194	20	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	108.9437	0.260	3	108.9437	0.068	3	108.7598	0.194	20	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(NC[6]C)(CCHH)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	108.2685	0.248	6	108.2685	0.062	6	108.7598	0.194	20	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	109.2638	0.234	4	109.2638	0.055	4	108.7598	0.194	20	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	C(NC[6]C)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(CC[6a]HH)(CCHH)	109.1790	0.000	1	109.1790	0.000	1	108.7598	0.194	20	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CHHP)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	C(NC[6]C)(CHHP)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)2	108.8847	0.212	4	108.8847	0.045	4	108.7598	0.194	20	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CCHO)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CCHO)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.4615	0.053	2	108.4615	0.003	2	108.9761	0.145	11	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CH3)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.9095	0.018	2	108.9095	0.000	2	108.9761	0.145	11	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHN)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	108.9285	0.156	4	108.9285	0.024	4	108.9761	0.145	11	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	C[6]-4:S-4:C-4:	C(NC[6]S)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	C(NC[6]S)(CHHO)(H)2	H(CCHN)	N(C[6]C[6]2H)(SC[6a]OO)(CCHH)	109.4270	0.331	3	109.4270	0.110	3	108.9761	0.145	11	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	Ge-4:C-4:C-4:	C(NGeC)(CH3)(H)2	H(CCHN)	N(GeCCN)(CCHH)2	C(NGeC)(CH3)(H)2	H(CCHN)	N(GeCCN)(CCHH)2	108.6206	0.144	7	108.6206	0.021	7	108.6206	0.021	7	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	Ge-4:C-4:Si-4:	C(NGeSi)(CHHN)(H)2	H(CCHN)	N(GeC[6a]NN)(CCHH)(SiC3)	C(NGeSi)(CHHN)(H)2	H(CCHN)	N(GeC[6a]NN)(CCHH)(SiC3)	109.2830	0.123	2	109.2830	0.015	2	109.2830	0.015	2	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[5]-4:P[5]-4:C-4:	C(NP[5]2)(CH3)(H)2	H(CCHN)	N(P[5]S[5]2S)2(CCHH)	C(NP[5]2)(CH3)(H)2	H(CCHN)	N(P[5]S[5]2S)2(CCHH)	109.1120	0.000	1	109.1120	0.000	1	109.1120	0.000	1	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(CCHH)(H)2	H(CCHN)	N(P[6]N[6]2N)(CC[5]HH)(CCHH)	C(NP[6]C)(CCHH)(H)2	H(CCHN)	N(P[6]N[6]2N)(CC[5]HH)(CCHH)	109.0280	0.138	10	109.0280	0.019	10	108.9772	0.022	14	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]C[5,6]2O)(CCHH)2	C(NP[6]C)(CH3)(H)2	H(CCHN)	N(P[6]C[5,6]2O)(CCHH)2	108.8503	0.084	4	108.8503	0.007	4	108.9772	0.022	14	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(CH3)(H)2	H(CCHN)	N(SiC[6a]LiN)(CCHH)2	C(NSiC)(CH3)(H)2	H(CCHN)	N(SiC[6a]LiN)(CCHH)2	108.6181	0.160	7	108.6181	0.026	7	108.6181	0.026	7	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	4:4:4:	N-3:P-4:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(PCOO)(H)2	H(CHNP)	N(C[6]C[6]2H)(CHHP)(CH3)	C(NC[6]C)(PCOO)(H)2	H(CHNP)	N(C[6]C[6]2H)(CHHP)(CH3)	109.2920	0.010	2	109.2920	0.000	2	109.2920	0.000	2	108.8617	1.365	121	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:1:1:	4:	6:4:4:	N-3:C-4:H-1:H-1:	C-4:	Si[5]-6:C-4:C-4:	C(NSi[5]C)(CH3)(H)2	H(CCHN)	N(Si[5]C[5]2Li2N)(CCHH)2	C(NSi[5]C)(CH3)(H)2	H(CCHN)	N(Si[5]C[5]2Li2N)(CCHH)2	108.4658	0.087	6	108.4658	0.008	6	108.4658	0.008	6	108.4658	0.008	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	C(CN[5]O)(CH3)(NCH)(H)	H(CCCN)	N(CC[5]O)(CCCH)(H)	109.2730	0.000	1	109.2730	0.000	1	109.2730	0.000	1	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	C[6]-3:N-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]N[6])(NC[6a]FeH)(NC[6a]H)(H)	H(CC[6]NN)	N(C[6a]C[6a]2)(CC[6]HN)(H)	C(C[6]C[6]N[6])(NC[6a]FeH)(NC[6a]H)(H)	H(CC[6]NN)	N(C[6a]C[6a]2)(CC[6]HN)(H)	109.6650	0.000	1	109.6650	0.000	1	109.6650	0.000	1	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	106.3080	0.000	1	106.3080	0.000	1	107.1283	0.672	4	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	106.9880	0.303	2	106.9880	0.092	2	107.1283	0.672	4	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6a]H)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(H)	108.2290	0.000	1	108.2290	0.000	1	107.1283	0.672	4	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:B-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(BCO)(H)	H(CBCN)	N(C[6a]C[6a]2)(CBCH)(H)	C(NC[6a]H)(CCCH)(BCO)(H)	H(CBCN)	N(C[6a]C[6a]2)(CBCH)(H)	106.5770	0.000	1	106.5770	0.000	1	106.5770	0.000	1	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.9680	0.725	2	108.9680	0.526	2	107.8755	1.402	6	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	107.1720	0.000	1	107.1720	0.000	1	107.8755	1.402	6	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.7250	0.000	1	108.7250	0.000	1	107.8755	1.402	6	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHN)(CCC)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHN)(CCC)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	106.4240	0.000	1	106.4240	0.000	1	107.8755	1.402	6	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CHHO)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	106.9960	0.000	1	106.9960	0.000	1	107.8755	1.402	6	107.7908	1.501	13	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6a]-3:C-4:O-2:	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(NC[6a]O)(H)	H(CC[6a]CN)	N(C[6a]C[6a]2)(CC[6a]CH)(OH)	107.2800	0.000	1	107.2800	0.000	1	107.2800	0.000	1	107.2800	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	H(CC[6a]CN)	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	C(C[6a]C[6a]N[6a])(CC[6a]HO)(NC[5a]C)(H)	H(CC[6a]CN)	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	105.2065	0.166	2	105.2065	0.028	2	105.2065	0.028	2	105.7900	1.035	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	3:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-3:P-4:C-4:	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]N[5])(PC[6a]2Pd)(CC[6a]CH)	C(C[6a]C[6a]2)(CH3)(NPP)(H)	H(CC[6a]CN)	N(PC[6a]N[5])(PC[6a]2Pd)(CC[6a]CH)	106.9570	0.000	1	106.9570	0.000	1	106.9570	0.000	1	105.7900	1.035	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a,6a]C[6a])(CH3)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	107.9060	0.000	1	107.9060	0.000	1	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC3)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC3)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	105.8240	0.000	1	105.8240	0.000	1	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCCH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	107.4760	0.064	2	107.4760	0.004	2	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CCHH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CCHH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	108.3470	0.000	1	108.3470	0.000	1	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[5a]CH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	107.7180	0.000	1	107.7180	0.000	1	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]CH)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	107.6365	0.271	2	107.6365	0.073	2	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HN)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	107.4284	1.413	7	107.4284	1.996	7	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CC[6a]HO)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	108.1460	1.021	2	108.1460	1.043	2	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:1:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[6a]C[6a]2)(CH3)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(NHH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(H)2	107.8593	0.596	4	107.8593	0.355	4	107.6070	0.954	21	107.6070	0.954	21	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:2:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:O-2:H-1:	C(CN[5]O)(CCCH)(NHO)(H)	H(CCCN)	N(CCCH)(OC)(H)	C(CN[5]O)(CCCH)(NHO)(H)	H(CCCN)	N(CCCH)(OC)(H)	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	B[5]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(B[5]O[5]2)(CCCH)(NHS)(H)	H(CB[5]CN)	N(CB[5]CH)(SCO)(H)	C(B[5]O[5]2)(CCCH)(NHS)(H)	H(CB[5]CN)	N(CB[5]CH)(SCO)(H)	107.0670	0.000	1	107.0670	0.000	1	107.0670	0.000	1	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	107.8020	0.000	1	107.8020	0.000	1	108.8398	1.425	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.9040	0.000	1	108.9040	0.000	1	108.8398	1.425	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]O)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CN[5]O)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.0833	1.391	4	109.0833	1.936	4	108.8398	1.425	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CCO)(H)	107.8660	0.000	1	107.8660	0.000	1	107.8660	0.000	1	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	107.0190	0.000	1	107.0190	0.000	1	106.7020	0.201	2	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SCO)(H)	106.3850	0.000	1	106.3850	0.000	1	106.7020	0.201	2	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(SCO)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(SCO)(H)	108.7360	0.000	1	108.7360	0.000	1	108.7360	0.000	1	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CBrCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	107.5840	0.000	1	107.5840	0.000	1	107.1695	0.918	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCFH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	106.5390	0.000	1	106.5390	0.000	1	107.1695	0.918	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(COO)(H)	106.9200	0.000	1	106.9200	0.000	1	107.1695	0.918	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]O)(H)	107.9130	0.000	1	107.9130	0.000	1	107.1695	0.918	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNO)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNO)(H)	105.7330	0.000	1	105.7330	0.000	1	107.1695	0.918	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CNS)(H)	108.3280	0.000	1	108.3280	0.000	1	107.1695	0.918	6	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]2)(CCFF)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	108.8650	0.000	1	108.8650	0.000	1	110.3750	4.560	2	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	C(C[6a]C[6a]N[6a])(CH3)(NHN)(H)	H(CC[6a]CN)	N(CC[6a]CH)(NCH)(H)	111.8850	0.000	1	111.8850	0.000	1	110.3750	4.560	2	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	106.3560	0.000	1	106.3560	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.3090	0.000	1	107.3090	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CC3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	105.2730	3.953	2	105.2730	15.624	2	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCF)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.1230	0.000	1	107.1230	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.5270	0.000	1	107.5270	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCFH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.5774	1.268	5	107.5774	1.609	5	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	108.4373	1.056	9	108.4373	1.115	9	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	105.7660	0.000	1	105.7660	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	108.8470	0.000	1	108.8470	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	106.6815	0.429	2	106.6815	0.184	2	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.8263	0.988	4	107.8263	0.977	4	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.7510	0.000	1	107.7510	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.8060	0.892	2	107.8060	0.796	2	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2C)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.9290	0.000	1	107.9290	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CCl2S)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	108.0550	0.000	1	108.0550	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.3527	1.500	3	107.3527	2.250	3	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]O)(H)	106.0700	0.000	1	106.0700	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	111.3500	0.000	1	111.3500	0.000	1	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	C(C[6a]C[6a]2)(CHHP)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SCO)(H)	107.2400	0.247	2	107.2400	0.061	2	107.6318	2.115	40	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	106.0090	0.000	1	106.0090	0.000	1	106.0090	0.000	1	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2Fe)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	107.8643	0.520	3	107.8643	0.271	3	107.8643	0.271	3	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	107.3287	0.921	3	107.3287	0.847	3	107.3287	0.847	3	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	107.1430	0.000	1	107.1430	0.000	1	107.5630	0.276	7	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	107.6454	0.601	5	107.6454	0.361	5	107.5630	0.276	7	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SCO)(H)	107.5710	0.000	1	107.5710	0.000	1	107.5630	0.276	7	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:Si-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SCO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SCO)(H)	108.4630	0.000	1	108.4630	0.000	1	107.8325	0.795	2	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:1:	C[6a]-3:Si-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SC[6a]O)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SC[6a]O)(H)	107.2020	0.000	1	107.2020	0.000	1	107.8325	0.795	2	107.7246	1.819	75	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:2:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-2:	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CNO)(OH)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CNO)(OH)	107.4510	0.000	1	107.4510	0.000	1	107.4510	0.000	1	107.1447	0.083	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:3:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(OC)	C(C[6a]C[6a]2)(CCHH)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCO)(OC)	106.9915	0.161	2	106.9915	0.026	2	106.9915	0.026	2	107.1447	0.083	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5]O)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CN[5]O)(CCHH)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	108.1620	0.000	1	108.1620	0.000	1	108.9085	1.115	2	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5a]O)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CN[5a]O)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	109.6550	0.000	1	109.6550	0.000	1	108.9085	1.115	2	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C-3:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]O)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	109.2830	0.000	1	109.2830	0.000	1	109.6455	0.263	2	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C-3:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]O)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]O)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	110.0080	0.000	1	110.0080	0.000	1	109.6455	0.263	2	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]N[5]O[5])(CCCH)(NCH)(H)	H(CC[5]CN)	N(CC[6a]HH)(CC[5]CH)(H)	106.5860	0.000	1	106.5860	0.000	1	106.5860	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]3)(H)	108.5840	0.000	1	108.5840	0.000	1	108.3263	0.072	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]3)(H)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	H(CC[5a]CN)	N(CC[5a]CH)(CC[6a]3)(H)	108.1975	0.209	2	108.1975	0.044	2	108.3263	0.072	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	H(CC[5a]CN)	N(CC[5a]CH)(PC[6a]2O)(H)	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	H(CC[5a]CN)	N(CC[5a]CH)(PC[6a]2O)(H)	108.2390	0.000	1	108.2390	0.000	1	108.2390	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	106.5450	0.000	1	106.5450	0.000	1	107.8895	0.888	4	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	108.1525	0.221	2	108.1525	0.049	2	107.8895	0.888	4	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	H(CC[5a]CN)	N(CC[5a]CH)(SC[6a]OO)(H)	108.7080	0.000	1	108.7080	0.000	1	107.8895	0.888	4	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[5a]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5a]C[5a]2)(PO3)(NCH)(H)	H(CC[5a]NP)	N(CC[5a]HP)(CC[6a]HH)(H)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	H(CC[5a]NP)	N(CC[5a]HP)(CC[6a]HH)(H)	107.6810	0.000	1	107.6810	0.000	1	107.6810	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6]C[6]2)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6a]HH)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NCH)(H)	H(CC[6]CN)	N(CC[6a]HH)(CC[6]CH)(H)	102.8270	0.000	2	102.8270	0.000	2	104.1427	5.193	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	H(CC[6]CN)	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6]C[6]N[6])(CCHH)(NCH)(H)	H(CC[6]CN)	N(CC[6a]CH)(CC[6]CH)(H)	106.7740	0.000	1	106.7740	0.000	1	104.1427	5.193	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6]-3:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]2)(CH3)(NHS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2)(CH3)(NHS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(H)	108.0100	0.000	1	108.0100	0.000	1	108.0100	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6]C[6]2)(PO3)(NCH)(H)	H(CC[6]NP)	N(CC[6a]HH)(CC[6]HP)(H)	C(C[6]C[6]2)(PO3)(NCH)(H)	H(CC[6]NP)	N(CC[6a]HH)(CC[6]HP)(H)	109.1610	0.000	1	109.1610	0.000	1	109.1610	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(H)	107.4080	0.100	3	107.4080	0.010	3	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	108.6520	0.929	3	108.6520	0.864	3	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.2250	0.000	1	108.2250	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCCN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	107.5290	0.000	1	107.5290	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	109.8640	0.000	1	109.8640	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	108.5330	0.000	1	108.5330	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	107.5860	0.000	1	107.5860	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.9502	0.309	6	108.9502	0.095	6	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CCHH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	109.0040	0.000	1	109.0040	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CCHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.5608	0.855	6	108.5608	0.731	6	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	108.9020	0.000	1	108.9020	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	109.2970	0.000	1	109.2970	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	108.9720	0.000	1	108.9720	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(H)	107.7530	0.596	14	107.7530	0.355	14	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	108.3433	2.077	3	108.3433	4.315	3	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]HH)(H)	108.0085	1.251	2	108.0085	1.565	2	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(H)	107.9300	0.000	1	107.9300	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	107.7910	0.000	1	107.7910	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	107.3910	0.311	3	107.3910	0.097	3	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	107.0500	0.000	1	107.0500	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	106.8580	0.000	1	106.8580	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]2H)(CC[6a]CH)(H)	107.5139	0.275	9	107.5139	0.076	9	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	107.7862	1.010	5	107.7862	1.020	5	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[3]HH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[3]HH)(H)	109.3980	0.000	1	109.3980	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(H)	108.5840	0.000	1	108.5840	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6]CH)(H)	108.4450	0.000	1	108.4450	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HP)(H)	109.0105	0.621	4	109.0105	0.386	4	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(H)	107.9870	0.000	1	107.9870	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.2391	1.842	7	108.2391	3.391	7	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	108.9660	0.277	2	108.9660	0.077	2	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	C(C[6a]C[6a]2)(CHHN)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(H)	108.8640	0.000	1	108.8640	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(H)	108.8400	0.000	1	108.8400	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(H)	109.9430	0.000	1	109.9430	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CHHO)(NCH)(H)	H(CC[6a]CN)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	109.3370	0.000	1	109.3370	0.000	1	108.2063	0.971	88	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a,6a]C[6a])(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]OS)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]OS)(H)	105.8830	0.000	1	105.8830	0.000	1	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	107.6800	0.000	1	107.6800	0.000	1	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CCHN)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CCHN)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	107.6305	0.008	2	107.6305	0.000	2	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]CC)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	106.6090	0.000	1	106.6090	0.000	1	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2O)(H)	107.7350	0.263	2	107.7350	0.069	2	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PCOS)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PCOS)(H)	107.7580	0.000	1	107.7580	0.000	1	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2B)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2B)(H)	107.7540	0.288	2	107.7540	0.083	2	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2N)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]2N)(H)	108.0413	0.826	4	108.0413	0.682	4	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]CO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]CO)(H)	106.8830	0.000	1	106.8830	0.000	1	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PC[6a]OO)(H)	106.9800	0.000	1	106.9800	0.000	1	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PNNO)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PNNO)(H)	107.0670	0.730	8	107.0670	0.533	8	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PO3)(H)	107.7155	0.743	2	107.7155	0.552	2	107.3909	0.535	26	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.1552	1.147	4	107.1552	1.315	4	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CBrHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.4950	0.307	2	108.4950	0.094	2	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[5a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[5a]OO)(H)	107.8790	0.000	1	107.8790	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.0284	1.810	10	107.0284	3.277	10	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	108.0770	0.000	1	108.0770	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCCN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.5425	0.107	2	107.5425	0.011	2	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.0345	1.502	6	107.0345	2.256	6	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	107.1680	0.000	1	107.1680	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.3893	1.095	6	107.3893	1.199	6	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	106.9630	0.000	1	106.9630	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.3970	0.000	1	107.3970	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	104.6700	0.000	1	104.6700	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHP)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	107.0740	0.000	1	107.0740	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CCHS)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	104.8890	0.000	1	104.8890	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.8940	0.000	1	107.8940	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.9190	1.270	2	106.9190	1.613	2	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	106.9040	0.000	1	106.9040	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.3450	0.542	3	107.3450	0.294	3	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.1220	0.000	1	108.1220	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CClCN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.2580	0.000	2	107.2580	0.000	2	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	107.5438	0.391	4	107.5438	0.153	4	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	C(C[6a]C[6a]2)(CH3)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SO3)(H)	107.6800	0.000	1	107.6800	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHHN)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.3160	0.328	2	108.3160	0.108	2	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(CHNO)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(H)	108.6930	0.000	1	108.6930	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SRhCO)(H)	C(C[6a]C[6a]2)(CRhCH)(NHS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SRhCO)(H)	108.6350	0.000	1	108.6350	0.000	1	107.3116	1.417	57	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[3x6]-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	H(CC[6a]CN)	N(C[3x6]C[6,6]3)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[3x6]H)(H)	H(CC[6a]CN)	N(C[3x6]C[6,6]3)(CC[6a]CH)(H)	110.2653	5.035	3	110.2653	25.356	3	110.2653	25.356	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(NC[6]H)(H)	H(CC[6a]CN)	N(C[6]C[6]2H)(CC[6a]CH)(H)	109.0290	0.000	1	109.0290	0.000	1	109.0290	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(PC[6a]2Se)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CH3)(NHP)(H)	H(CC[6a]CN)	N(PC[6a]2Se)(CC[6a]CH)(H)	108.0090	0.068	2	108.0090	0.005	2	108.0090	0.005	2	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]CH)(H)	107.4707	1.365	4	107.4707	1.864	4	107.4707	1.864	4	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	108.1270	0.000	1	108.1270	0.000	1	108.1270	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	109.0370	0.000	1	109.0370	0.000	1	109.0370	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]CH)(CC[6a]HP)(H)	110.5060	0.000	1	110.5060	0.000	1	107.7793	1.263	9	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]2S)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]CH)(CC[6a]HP)(H)	107.4780	0.639	2	107.4780	0.409	2	107.7793	1.263	9	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]CH)(CC[6a]HP)(H)	C(C[6a]C[6a]2)(PC[6a]OO)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]CH)(CC[6a]HP)(H)	108.3830	0.000	1	108.3830	0.000	1	107.7793	1.263	9	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CCHH)(H)	C(C[6a]C[6a]2)(PO3)(NCH)(H)	H(CC[6a]NP)	N(CC[6a]HP)(CCHH)(H)	107.2338	0.237	5	107.2338	0.056	5	107.7793	1.263	9	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P[6]-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	H(CC[6a]P[6]N)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NCH)(H)	H(CC[6a]P[6]N)	N(CC[6a]P[6]H)(CC[6a]HH)(H)	106.1710	0.000	1	106.1710	0.000	1	106.1710	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:P[6]-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	H(CC[6a]P[6]N)	N(CC[6a]P[6]H)(PO3)(H)	C(C[6a]C[6a]2)(P[6]O[6]2O)(NHP)(H)	H(CC[6a]P[6]N)	N(CC[6a]P[6]H)(PO3)(H)	108.0940	0.000	1	108.0940	0.000	1	108.0940	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:Si-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(SiC3)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(SiC3)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SC[6a]OO)(H)	106.9460	0.000	1	106.9460	0.000	1	107.1297	0.035	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	C[6a]-3:Si-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SCOO)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(NHS)(H)	H(CC[6a]SiN)	N(CC[6a]SiH)(SCOO)(H)	107.2215	0.138	2	107.2215	0.019	2	107.1297	0.035	3	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[4]-4:C-4:H-1:	C(NC[4]H)(CCCH)(COO)(H)	H(CCCN)	N(C[4]C[4]2C)(CCCH)(H)	C(NC[4]H)(CCCH)(COO)(H)	H(CCCN)	N(C[4]C[4]2C)(CCCH)(H)	108.2117	0.751	4	108.2117	0.564	4	108.2117	0.564	4	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	N-3:C-4:C-3:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CHHN)(COO)(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CHHN)(COO)(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	108.5340	0.000	1	108.5340	0.000	1	108.5340	0.000	1	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:1:	S-3:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(SFe2)(CH3)(NCH)(H)	H(CCNS)	N(CCHS)2(H)	C(SFe2)(CH3)(NCH)(H)	H(CCNS)	N(CCHS)2(H)	107.3315	0.060	2	107.3315	0.004	2	107.3315	0.004	2	107.8091	1.684	223	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:2:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	105.6380	0.000	1	105.6380	0.000	1	106.1003	0.162	3	106.7199	0.799	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:2:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	106.2910	0.000	1	106.2910	0.000	1	106.1003	0.162	3	106.7199	0.799	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:2:	C[5a]-3:C[5]-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	H(CC[5a]C[5]N)	N(CC[5a]C[5]H)(CC[6a]HH)(OH)	106.3720	0.000	1	106.3720	0.000	1	106.1003	0.162	3	106.7199	0.799	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]2)(CCCH)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OH)	105.8820	0.011	2	105.8820	0.000	2	106.9854	0.871	7	106.7199	0.799	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]2)(CH3)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(OH)	C(C[6a]C[6a]2)(CH3)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(OH)	107.1562	0.342	4	107.1562	0.117	4	106.9854	0.871	7	106.7199	0.799	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:2:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OH)	C(C[6a]C[6a]N[6a])(CHHN)(NCO)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(OH)	108.5090	0.000	1	108.5090	0.000	1	106.9854	0.871	7	106.7199	0.799	10	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(SCO)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(SCO)	106.7000	0.000	1	106.7000	0.000	1	106.8710	0.058	2	106.3273	0.916	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(SCO)	C(C[6a]C[6a]2)(CHHP)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)(SCO)	107.0420	0.000	1	107.0420	0.000	1	106.8710	0.058	2	106.3273	0.916	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:3:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-3:	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCC)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCC)	105.2400	0.000	1	105.2400	0.000	1	105.2400	0.000	1	106.3273	0.916	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6]H)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6]H)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	107.6070	0.000	2	107.6070	0.000	2	107.6070	0.000	2	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C-3:C-4:N-3:H-1:	C-4:	S-4:S-4:C-4:	C(CC[6a]C)(CH3)(NSS)(H)	H(CCCN)	N(SC[6a]OO)2(CCCH)	C(CC[6a]C)(CH3)(NSS)(H)	H(CCCN)	N(SC[6a]OO)2(CCCH)	105.8180	0.000	1	105.8180	0.000	1	105.8180	0.000	1	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a,6a]C[6a])(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)2	109.2380	0.000	1	109.2380	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	104.6690	0.000	1	104.6690	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCCH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]HH)	105.7362	1.134	4	105.7362	1.286	4	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CH3)	103.8660	0.626	2	103.8660	0.392	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	104.9555	1.107	2	104.9555	1.225	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)2	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)2	107.7340	0.000	1	107.7340	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CCHH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]HH)	107.1845	3.515	2	107.1845	12.355	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCHN)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	105.5490	0.000	1	105.5490	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CCHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	103.7680	0.575	4	103.7680	0.330	4	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	107.2925	2.177	2	107.2925	4.740	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CC[6a]HN)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	106.0350	0.075	2	106.0350	0.006	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[6a]HO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)(CH3)	106.5910	0.000	1	106.5910	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCCH)(CH3)	109.3535	0.715	2	109.3535	0.511	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CCHH)2	107.9697	2.812	3	107.9697	7.909	3	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(CCHH)	110.4260	0.000	1	110.4260	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[5]CH)(CH3)	107.6320	1.327	2	107.6320	1.760	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	105.5775	1.439	19	105.5775	2.070	19	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	106.2930	0.000	1	106.2930	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	106.0220	1.097	4	106.0220	1.204	4	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CH3)2	106.4380	0.055	2	106.4380	0.003	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHHN)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHHN)2	106.9950	1.389	5	106.9950	1.930	5	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHHP)2	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CHHP)2	108.1378	2.599	5	108.1378	6.753	5	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]HH)	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(CC[6a]HH)	105.2615	2.644	6	105.2615	6.993	6	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)3	C(C[6a]C[6a]2)(CH3)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)3	106.0120	0.036	3	106.0120	0.001	3	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(CH3)	106.1380	0.000	2	106.1380	0.000	2	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]2)(CHHO)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	105.8150	0.000	1	105.8150	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NCC)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)2	106.5250	0.000	1	106.5250	0.000	1	106.2236	3.747	80	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CCHO)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PC[6a]2O)	104.3290	0.000	1	104.3290	0.000	1	105.6507	1.108	6	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PC[6a]2O)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PC[6a]2O)	106.3960	0.000	1	106.3960	0.000	1	105.6507	1.108	6	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PPdOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PPdOO)	106.0640	1.687	2	106.0640	2.846	2	105.6507	1.108	6	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PRhOO)	C(C[6a]C[6a]2)(CH3)(NCP)(H)	H(CC[6a]CN)	N(CC[6a]CH)2(PRhOO)	105.5255	0.144	2	105.5255	0.021	2	105.6507	1.108	6	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CCCH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	104.7515	1.949	2	104.7515	3.801	2	106.3880	9.935	3	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	C(C[6a]C[6a]2)(CHHO)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(CC[6a]HH)(SC[6a]OO)	109.6610	0.000	1	109.6610	0.000	1	106.3880	9.935	3	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	106.9160	0.000	1	106.9160	0.000	1	107.0950	0.064	2	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(C[6a]C[6a]2)(CH3)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CH3)	C(C[6a]C[6a]2)(CH3)(NCS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)(CH3)	107.2740	0.000	1	107.2740	0.000	1	107.0950	0.064	2	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CCFH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	105.5770	0.000	1	105.5770	0.000	1	105.5555	0.001	2	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:C-4:N-3:H-1:	C-4:	C-4:S-4:S-4:	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	C(C[6a]C[6a]2)(CFFH)(NSS)(H)	H(CC[6a]CN)	N(CC[6a]CH)(SC[6a]OO)2	105.5340	0.000	1	105.5340	0.000	1	105.5555	0.001	2	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	C[6a]-3:P-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6a]C[6a]2)(PO3)(NCC)(H)	H(CC[6a]NP)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(C[6a]C[6a]2)(PO3)(NCC)(H)	H(CC[6a]NP)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	105.4250	0.000	1	105.4250	0.000	1	105.4250	0.000	1	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:3:1:	4:	4:4:4:	N-3:C-4:B-3:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CCCH)(BCN)(H)	H(CBCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CCCH)(BCN)(H)	H(CBCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	102.1940	0.000	1	102.1940	0.000	1	102.1940	0.000	1	106.1725	3.573	98	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]N[5])(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]N[5])(CCCH)(H)	108.3090	0.000	1	108.3090	0.000	1	108.1040	0.060	4	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]N[5]2)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]N[5]2)(CCCH)(H)	108.0357	0.250	3	108.0357	0.063	3	108.1040	0.060	4	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CC3)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CC3)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	105.7833	1.069	3	105.7833	1.143	3	107.8255	1.707	14	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCCH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCCH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.5145	0.036	2	108.5145	0.001	2	107.8255	1.707	14	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	108.8870	0.105	4	108.8870	0.011	4	107.8255	1.707	14	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHH)(CHHO)(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	C(NC[6a]H)(CCHH)(CHHO)(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(H)	108.4950	0.000	2	108.4950	0.000	2	107.8255	1.707	14	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CCHN)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	C(NC[6a]H)(CCHN)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(H)	107.1895	0.115	2	107.1895	0.013	2	107.8255	1.707	14	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	C(NC[6a]H)(CH3)2(H)	H(CCCN)	N(C[6a]N[6a]2)(CCCH)(H)	108.2610	0.000	1	108.2610	0.000	1	107.8255	1.707	14	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:1:	N-3:P-4:P-4:H-1:	C-4:	C[5]-3:C-4:H-1:	C(NC[5]H)(PO3)2(H)	H(CNPP)	N(C[5]N[5]2)(CHPP)(H)	C(NC[5]H)(PO3)2(H)	H(CNPP)	N(C[5]N[5]2)(CHPP)(H)	106.7600	0.000	1	106.7600	0.000	1	106.7600	0.000	1	107.8281	1.323	19	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:2:	N-3:C-4:C-4:H-1:	C-4:	C[4a]-3:C-4:O-2:	C(NC[4a]O)(CH3)2(H)	H(CCCN)	N(C[4a]C[4a]2)(CCCH)(OH)	C(NC[4a]O)(CH3)2(H)	H(CCCN)	N(C[4a]C[4a]2)(CCCH)(OH)	107.5870	0.000	1	107.5870	0.000	1	107.5870	0.000	1	107.5870	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:3:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-3:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CNN)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CNN)	109.4080	0.000	1	109.4080	0.000	1	109.4080	0.000	1	109.4080	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[3]-3:C-4:C-4:	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]2)(CCCH)2	C(NC[3]C)(CH3)2(H)	H(CCCN)	N(C[3]C[3]2)(CCCH)2	107.4950	2.154	2	107.4950	4.639	2	107.4950	4.639	2	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-3:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2)(CCCH)(CCHH)	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2)(CCCH)(CCHH)	106.5730	0.000	1	106.5730	0.000	1	106.5730	0.000	1	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(NC[5a]C)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	C(NC[5a]C)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]2)(CC[6a]CH)(CCCH)	106.9000	0.049	2	106.9000	0.002	2	106.9000	0.002	2	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(NC[5a]S)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	C(NC[5a]S)(CH3)2(H)	H(CCCN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCCH)	107.7160	0.000	1	107.7160	0.000	1	107.7160	0.000	1	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CC3)(CH3)(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(CCHH)	C(NC[6a]C)(CC3)(CH3)(H)	H(CCCN)	N(C[6a]C[6a,6a]C[6a])(CCCH)(CCHH)	106.7690	0.000	1	106.7690	0.000	1	106.3490	4.406	8	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CCHH)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	106.8920	0.000	1	106.8920	0.000	1	106.3490	4.406	8	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	105.4325	1.117	2	105.4325	1.247	2	106.3490	4.406	8	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CH3)	107.3260	0.000	1	107.3260	0.000	1	106.3490	4.406	8	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)2	C(NC[6a]C)(CH3)2(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)2	107.6300	4.011	2	107.6300	16.086	2	106.3490	4.406	8	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(NC[6a]C)(CHHO)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	C(NC[6a]C)(CHHO)(CH3)(H)	H(CCCN)	N(C[6a]C[6a]2)(CCCH)(CCHH)	103.6800	0.000	1	103.6800	0.000	1	106.3490	4.406	8	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	3:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[4]-3:C-4:C-4:	C(NP[4]C)(CH3)2(H)	H(CCCN)	N(P[4]N[4]2)(CCCH)2	C(NP[4]C)(CH3)2(H)	H(CCCN)	N(P[4]N[4]2)(CCCH)2	99.8942	4.398	2	99.8942	19.342	2	99.8942	19.342	2	105.8537	9.292	16	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:3:4:	N-3:C-4:C-4:H-1:	C-4:	Si[4]-4:C-3:C-4:	C(NSi[4]C)(CH3)2(H)	H(CCCN)	N(Si[4]N[4]2C)(CC[6a]N)(CCCH)	C(NSi[4]C)(CH3)2(H)	H(CCCN)	N(Si[4]N[4]2C)(CC[6a]N)(CCCH)	106.1070	0.000	1	106.1070	0.000	1	106.1070	0.000	1	106.1070	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2H)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2H)(CCCH)(H)	110.6350	0.000	1	110.6350	0.000	1	109.7505	1.565	2	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:H-1:	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2Ru)(CCCH)(H)	C(NC[5]H)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2Ru)(CCCH)(H)	108.8660	0.000	1	108.8660	0.000	1	109.7505	1.565	2	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CCHH)(CH3)(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	108.2845	0.370	4	108.2845	0.137	4	108.3000	0.212	7	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	C[6]-4:C-4:H-1:	C(NC[6]H)(CCHH)2(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	C(NC[6]H)(CCHH)2(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	108.3207	0.656	3	108.3207	0.430	3	108.3000	0.212	7	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[6,6]-4:C-4:H-1:	C(NP[6,6]H)(CH3)2(H)	H(CCCN)	N(P[6,6]C[6,6]2Cr)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(CCCN)	N(P[6,6]C[6,6]2Cr)(CCCH)(H)	107.8835	0.022	2	107.8835	0.000	2	107.9943	0.037	3	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[6,6]-4:C-4:H-1:	C(NP[6,6]H)(CH3)2(H)	H(CCCN)	N(P[6,6]C[6,6]2Pt)(CCCH)(H)	C(NP[6,6]H)(CH3)2(H)	H(CCCN)	N(P[6,6]C[6,6]2Pt)(CCCH)(H)	108.2160	0.000	1	108.2160	0.000	1	107.9943	0.037	3	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[6]-4:C-4:H-1:	C(NP[6]H)(CH3)2(H)	H(CCCN)	N(P[6]N[6]2N)(CCCH)(H)	C(NP[6]H)(CH3)2(H)	H(CCCN)	N(P[6]N[6]2N)(CCCH)(H)	108.0162	0.295	8	108.0162	0.087	8	108.0162	0.087	8	108.2857	0.455	20	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[3,3]-4:C-4:C-4:	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3,4]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3,4]N[3]2)(CCCH)2	106.3041	0.255	8	106.3041	0.065	8	105.4163	4.939	30	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[3,3]-4:C-4:C-4:	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3,5]N[3]2)(CCCH)2	104.1693	3.309	10	104.1693	10.953	10	105.4163	4.939	30	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[3,3]-4:C-4:C-4:	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3,3]N[3]2)(CCCH)2	106.4335	0.183	8	106.4335	0.033	8	105.4163	4.939	30	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[3,3]-4:C-4:C-4:	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3x3]N[3]2)(CCCH)2	C(NB[3,3]C)(CH3)2(H)	H(CCCN)	N(B[3,3]Ge[3x3]N[3]2)(CCCH)2	104.7240	1.994	4	104.7240	3.975	4	105.4163	4.939	30	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[5]-4:C-4:C-4:	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5,6]N[5]Ru)(CCCH)2	C(NB[5]C)(CH3)2(H)	H(CCCN)	N(B[5]C[5,6]N[5]Ru)(CCCH)2	106.7070	0.488	2	106.7070	0.238	2	106.7070	0.238	2	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	B[6]-4:C-4:C-4:	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[6]2La)(CLaHN)(CCCH)	C(NB[6]C)(CH3)2(H)	H(CCCN)	N(B[6]C[6]2La)(CLaHN)(CCCH)	107.6630	0.000	1	107.6630	0.000	1	107.6630	0.000	1	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5,6a]C[5]H)(CCCH)2	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5,6a]C[5]H)(CCCH)2	106.5595	0.390	2	106.5595	0.152	2	106.4683	0.101	3	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[5]-4:C-4:C-4:	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	C(NC[5]C)(CH3)2(H)	H(CCCN)	N(C[5]C[5]2C)(CBCH)(CCCH)	106.2860	0.000	1	106.2860	0.000	1	106.4683	0.101	3	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CH3)2(H)	H(CCCN)	N(C[6]C[6,6a]O[6]H)(CCCH)2	C(NC[6]C)(CH3)2(H)	H(CCCN)	N(C[6]C[6,6a]O[6]H)(CCCH)2	106.7920	0.144	2	106.7920	0.021	2	106.7413	0.064	4	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6]-4:C-4:C-4:	C(NC[6]C)(CH3)2(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)2	C(NC[6]C)(CH3)2(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)2	106.6905	0.400	2	106.6905	0.160	2	106.7413	0.064	4	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	C[6]-4:C[6]-4:C-4:	C(NC[6]2)(CHHO)2(H)	H(CCCN)	N(C[6]C[6]2H)2(CCCH)	C(NC[6]2)(CHHO)2(H)	H(CCCN)	N(C[6]C[6]2H)2(CCCH)	106.6165	0.045	2	106.6165	0.002	2	106.6165	0.002	2	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[5]-4:C-4:C-4:	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]C[5]2O)(CCCH)2	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]C[5]2O)(CCCH)2	106.6005	0.019	2	106.6005	0.000	2	106.6005	0.000	2	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	4:4:4:	N-3:C-4:C-4:H-1:	C-4:	Si-4:C-4:C-4:	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]CN)(CCCH)(CCHH)	C(NSiC)(CH3)2(H)	H(CCCN)	N(SiC[6a]CN)(CCCH)(CCHH)	106.5400	0.134	2	106.5400	0.018	2	106.5400	0.018	2	105.8576	3.597	46	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	5:4:1:	N-3:C-4:C-4:H-1:	C-4:	P[5]-5:C-4:H-1:	C(NP[5]H)(CH3)2(H)	H(CCCN)	N(P[5]N[5]O[5]OO)(CCCH)(H)	C(NP[5]H)(CH3)2(H)	H(CCCN)	N(P[5]N[5]O[5]OO)(CCCH)(H)	108.7280	0.000	1	108.7280	0.000	1	108.7280	0.000	1	108.7280	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	3:4:4:1:	4:	5:4:4:	N-3:C-4:C-4:H-1:	C-4:	P[5]-5:C-4:C-4:	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]O[5]2OO)(CCCH)2	C(NP[5]C)(CH3)2(H)	H(CCCN)	N(P[5]O[5]2OO)(CCCH)2	105.5835	1.231	2	105.5835	1.516	2	105.5835	1.516	2	105.5835	1.516	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	2:4:1:	C-4:N-3:H-1:H-1:	C-4:	O-2:C-4:H-1:	C(CCHH)(NHO)(H)2	H(CCHN)	N(OC[5])(CCHH)(H)	C(CCHH)(NHO)(H)2	H(CCHN)	N(OC[5])(CCHH)(H)	107.6250	3.861	2	107.6250	14.906	2	107.6250	14.906	2	107.6250	14.906	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	2:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-2:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4a])(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[4a])(CCHH)2	109.0115	0.206	6	109.0115	0.042	6	109.0115	0.042	6	109.0115	0.042	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:3:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(CC[6]HH)(NC[6a]2)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	C(CC[6]HH)(NC[6a]2)(H)2	H(CCHN)	N(C[6a]C[6a]2)2(CCHH)	108.9440	0.000	1	108.9440	0.000	1	108.9440	0.000	1	108.4355	0.517	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:3:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C[6a]-3:C-4:	C(PC[6a]2Co)(NC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	C(PC[6a]2Co)(NC[6a]2)(H)2	H(CHNP)	N(C[6a]C[6a]2)2(CHHP)	107.9270	0.000	1	107.9270	0.000	1	107.9270	0.000	1	108.4355	0.517	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]O)(CCHH)(H)	108.6530	0.008	2	108.6530	0.000	2	109.2262	0.335	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CN[5]O)(CCHH)(H)	109.0860	0.025	2	109.0860	0.001	2	109.2262	0.335	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]O)(CCHH)(H)	109.7440	0.031	2	109.7440	0.001	2	109.2262	0.335	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]C)(CCHH)(H)	109.5210	0.007	2	109.5210	0.000	2	109.2262	0.335	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6]O)(CCHH)(H)	109.1270	1.259	2	109.1270	1.584	2	109.2262	0.335	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[5a]-3:C-4:H-1:	C(CC[6a]HH)(NC[5a]H)(H)2	H(CCHN)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	C(CC[6a]HH)(NC[5a]H)(H)2	H(CCHN)	N(C[5a]N[5a,6a]C[5a])(CCHH)(H)	109.5185	0.022	2	109.5185	0.000	2	109.5185	0.000	2	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CN[5]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[5]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.6100	0.017	4	109.6100	0.000	4	109.6953	0.018	6	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CN[6]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	C(CN[6]HH)(NC[6a]H)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CCHH)(H)	109.8660	0.033	2	109.8660	0.001	2	109.6953	0.018	6	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:H-1:	C(CH3)(NHP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)(H)	C(CH3)(NHP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)(H)	108.9695	0.013	2	108.9695	0.000	2	108.9695	0.000	2	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	109.6271	0.289	8	109.6271	0.084	8	109.6136	0.066	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	C(C[5]C[5]2Ru)(NC[6a]H)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(H)	109.5595	0.052	2	109.5595	0.003	2	109.6136	0.066	10	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:H-1:	C(PC[6a]2Ru)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(H)	C(PC[6a]2Ru)(NC[6]H)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(H)	108.7785	0.018	2	108.7785	0.000	2	108.7785	0.000	2	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Rh)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Rh)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	107.8835	0.013	2	107.8835	0.000	2	109.1115	3.419	4	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:1:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2Ru)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	C(PC[6a]2Ru)(NC[6a]H)(H)2	H(CHNP)	N(C[6a]C[6a]N[6a])(CHHP)(H)	110.3395	2.056	2	110.3395	4.225	2	109.1115	3.419	4	109.3764	0.478	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:3:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:N-3:	C(CH3)(NNP)(H)2	H(CCHN)	N(PC[6a]2)(CCHH)(NCP)	C(CH3)(NNP)(H)2	H(CCHN)	N(PC[6a]2)(CCHH)(NCP)	108.7660	0.146	3	108.7660	0.021	3	108.7660	0.021	3	108.7660	0.021	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5]N)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5]N)(CCHH)2	109.0393	0.276	19	109.0393	0.076	19	109.0198	0.079	24	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[6]O)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[6]O)(CCHH)2	108.7423	0.223	3	108.7423	0.050	3	109.0198	0.079	24	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-3:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]N)(CCHH)(CH3)	109.2505	0.009	2	109.2505	0.000	2	109.0198	0.079	24	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[5]-3:C-4:C-4:	C(CN[5]HH)(NC[5]C)(H)2	H(CCHN)	N(C[5]C[5]2)(CCCH)(CCHH)	C(CN[5]HH)(NC[5]C)(H)2	H(CCHN)	N(C[5]C[5]2)(CCCH)(CCHH)	109.4285	0.023	2	109.4285	0.001	2	109.4285	0.001	2	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[5a]-3:S-4:C-4:	C(CC[5a]HH)(NC[5a]S)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	C(CC[5a]HH)(NC[5a]S)(H)2	H(CCHN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)(CCHH)	107.0530	0.014	2	107.0530	0.000	2	107.0530	0.000	2	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(CC[6a]CN)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	C(CC[6a]CN)(NC[6a]C)(H)2	H(CCHN)	N(C[6a]C[6a]2)(CC[6a]HH)(CCHH)	108.6555	0.049	2	108.6555	0.002	2	108.6555	0.002	2	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]O)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]O)(CCHH)2	108.4600	0.725	8	108.4600	0.526	8	108.5002	1.756	34	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5a]N)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5a]N)(CCHH)2	108.4686	1.718	19	108.4686	2.951	19	108.5002	1.756	34	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)(CH3)	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)(CH3)	109.0740	0.008	2	109.0740	0.000	2	108.5002	1.756	34	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]N)(CCHH)2	108.6970	0.021	3	108.6970	0.000	3	108.5002	1.756	34	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-3:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[5,6]C)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[5,6]C)(CCCH)(CCHH)	108.0915	0.023	2	108.0915	0.001	2	108.5002	1.756	34	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:S-4:C-4:	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	C(C[3]C[3]O[3]H)(NC[6a]S)(H)2	H(CC[3]HN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[3]HH)	108.9860	0.034	2	108.9860	0.001	2	108.9860	0.001	2	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[4]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[4]C[4]2H)(NC[6a]C)(H)2	H(CC[4]HN)	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	C(C[4]C[4]2H)(NC[6a]C)(H)2	H(CC[4]HN)	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	108.5850	0.027	2	108.5850	0.001	2	108.5850	0.001	2	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5,6]C[5]H)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	109.8155	0.124	2	109.8155	0.015	2	109.0633	0.160	10	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]C[5]2C)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(CH3)	C(C[5]C[5]2C)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a,6a]C[6a])(CC[5]HH)(CH3)	108.8765	0.050	4	108.8765	0.002	4	109.0633	0.160	10	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6a]C)(H)2	H(CC[5]HN)	N(C[6a]C[6a]2)(CC[5]HH)(CH3)	108.8740	0.024	4	108.8740	0.001	4	109.0633	0.160	10	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6,6a]C[6]C)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	109.1285	0.019	2	109.1285	0.000	2	108.9567	0.040	4	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2C)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	108.8140	0.000	1	108.8140	0.000	1	108.9567	0.040	4	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2C)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	H(CC[6]HN)	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	108.7560	0.000	1	108.7560	0.000	1	108.9567	0.040	4	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(PC[6]2Pd)(NC[6]C)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(CH3)	C(PC[6]2Pd)(NC[6]C)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CHHP)(CH3)	109.3545	0.043	2	109.3545	0.002	2	109.5708	0.355	6	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(PC[6a]2Pt)(NC[6]C)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(PC[6a]2Pt)(NC[6]C)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	110.3175	0.032	2	110.3175	0.001	2	109.5708	0.355	6	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C-4:C-4:	C(PC[6a]2Re)(NC[6]C)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	C(PC[6a]2Re)(NC[6]C)(H)2	H(CHNP)	N(C[6]C[6]N[6])(CC[6a]HH)(CHHP)	109.0405	0.035	2	109.0405	0.001	2	109.5708	0.355	6	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C[6]-4:C-4:	C(PC[6a]2Cu)(NC[6]2)(H)2	H(CHNP)	N(C[6]C[6]N[6])(C[6]C[6]2H)(CHHP)	C(PC[6a]2Cu)(NC[6]2)(H)2	H(CHNP)	N(C[6]C[6]N[6])(C[6]C[6]2H)(CHHP)	108.1040	0.030	2	108.1040	0.001	2	108.6608	0.414	4	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6]-3:C[6]-4:C-4:	C(PC[6a]2Pd)(NC[6]2)(H)2	H(CHNP)	N(C[6]C[6]N[6])(C[6]C[6]2H)(CHHP)	C(PC[6a]2Pd)(NC[6]2)(H)2	H(CHNP)	N(C[6]C[6]N[6])(C[6]C[6]2H)(CHHP)	109.2175	0.009	2	109.2175	0.000	2	108.6608	0.414	4	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.8483	0.547	12	108.8483	0.299	12	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]PtC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]PtC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.8970	0.149	4	108.8970	0.022	4	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.5740	0.590	12	108.5740	0.348	12	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Co)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Co)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.1015	0.066	4	109.1015	0.004	4	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Cu)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Cu)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.2331	0.119	7	109.2331	0.014	7	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Ni)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Ni)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	108.8717	0.367	4	108.8717	0.135	4	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]2Pd)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.3450	0.551	30	109.3450	0.304	30	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]CoC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]CoC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	110.5682	2.310	6	110.5682	5.337	6	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]FeC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]FeC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.2903	0.112	8	109.2903	0.013	8	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]NiC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.1479	0.463	29	109.1479	0.214	29	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	3:4:4:	P-4:N-3:H-1:H-1:	C-4:	C[6a]-3:C-4:C-4:	C(PC[6a]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	C(PC[6a]RhC)(NC[6a]C)(H)2	H(CHNP)	N(C[6a]C[6a]2)(CHHP)2	109.2713	0.371	10	109.2713	0.138	10	109.1846	0.557	126	109.0215	0.726	218	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC3)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC3)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	108.1425	0.070	2	108.1425	0.005	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CCHH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CCHH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	108.4475	1.757	80	108.4475	3.086	80	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CCHN)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CCHN)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.2597	0.195	4	109.2597	0.038	4	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC[5a]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC[5a]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	105.8460	1.188	2	105.8460	1.411	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6]CH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC[6]CH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.0985	0.005	2	109.0985	0.000	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]CO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC[6a]CO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.1935	0.028	2	109.1935	0.001	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]CS)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC[6a]CS)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	108.3980	0.048	2	108.3980	0.002	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]C[5]H)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC[6a]C[5]H)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	108.7170	0.000	1	108.7170	0.000	1	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CC[6a]HO)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.6900	0.008	2	109.6900	0.000	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CH3)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CH3)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	107.5375	0.531	2	107.5375	0.282	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CHHN)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CHHN)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.0172	1.686	226	109.0172	2.841	226	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CHHS)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CHHS)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	107.2013	3.415	4	107.2013	11.659	4	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CN[5,5]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CN[5,5]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.7000	0.006	2	109.7000	0.000	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CN[5]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CN[5]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	108.7926	1.070	8	108.7926	1.145	8	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CN[6]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CN[6]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.8245	0.129	4	109.8245	0.017	4	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(CN[6a]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	C(CN[6a]HH)(NHH)(H)2	H(CCHN)	N(CCHH)(H)2	109.2685	0.005	2	109.2685	0.000	2	108.8453	2.875	345	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(C[5]C[5]2C)(NHH)(H)2	H(CC[5]HN)	N(CC[5]HH)(H)2	C(C[5]C[5]2C)(NHH)(H)2	H(CC[5]HN)	N(CC[5]HH)(H)2	107.2175	2.198	4	107.2175	4.829	4	107.2175	4.829	4	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(C[6]C[6]2O)(NHH)(H)2	H(CC[6]HN)	N(CC[6]HH)(H)2	C(C[6]C[6]2O)(NHH)(H)2	H(CC[6]HN)	N(CC[6]HH)(H)2	108.4850	0.034	2	108.4850	0.001	2	108.4850	0.001	2	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	N[3x6]-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(N[3x6]C[6,6]3)(NHH)(H)2	H(CN[3x6]HN)	N(CN[3x6]HH)(H)2	C(N[3x6]C[6,6]3)(NHH)(H)2	H(CN[3x6]HN)	N(CN[3x6]HH)(H)2	109.4815	0.025	2	109.4815	0.001	2	109.4815	0.001	2	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:1:1:	P-4:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(PCCO)(NHH)(H)2	H(CHNP)	N(CHHP)(H)2	C(PCCO)(NHH)(H)2	H(CHNP)	N(CHHP)(H)2	108.5740	0.000	1	108.5740	0.000	1	108.5740	0.000	1	108.8277	2.876	354	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:2:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:O-2:H-1:	C(C[5]C[5]N[5]H)(NHO)(H)2	H(CC[5]HN)	N(CC[5]HH)(OC)(H)	C(C[5]C[5]N[5]H)(NHO)(H)2	H(CC[5]HN)	N(CC[5]HH)(OC)(H)	109.0080	0.041	2	109.0080	0.002	2	109.0080	0.002	2	109.0080	0.002	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	108.9610	0.025	2	108.9610	0.001	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	108.3382	0.086	5	108.3382	0.007	5	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	109.0285	0.062	2	109.0285	0.004	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.2670	0.000	1	109.2670	0.000	1	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CCHH)(COO)(H)	108.9170	0.004	2	108.9170	0.000	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.1035	0.008	2	109.1035	0.000	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.4160	0.006	2	109.4160	0.000	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNO)(H)	109.8975	0.026	2	109.8975	0.001	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.5605	0.023	2	109.5605	0.001	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CNS)(H)	109.5060	0.013	2	109.5060	0.000	2	109.0790	0.252	22	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(CC3)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	C(CC3)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	108.6470	0.016	2	108.6470	0.000	2	109.2834	0.251	7	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(CCHN)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	C(CCHN)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	109.1340	0.000	1	109.1340	0.000	1	109.2834	0.251	7	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(CC[6a]CH)(NHN)(H)2	H(CCHN)	N(CCHH)(NCH)(H)	C(CC[6a]CH)(NHN)(H)2	H(CCHN)	N(CCHH)(NCH)(H)	109.8410	0.049	2	109.8410	0.002	2	109.2834	0.251	7	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:H-1:	C(CN[6]HH)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	C(CN[6]HH)(NHN)(H)2	H(CCHN)	N(CCHH)(NOO)(H)	109.4370	0.028	2	109.4370	0.001	2	109.2834	0.251	7	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-3:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(CCHH)(PCC)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(CCHH)(PCC)(H)	110.3245	0.016	2	110.3245	0.000	2	110.3245	0.000	2	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]CO)(NHS)(H)2	H(CCHN)	N(CCHH)(SCO)(H)	C(CC[6a]CO)(NHS)(H)2	H(CCHN)	N(CCHH)(SCO)(H)	109.7840	0.042	2	109.7840	0.002	2	109.7840	0.002	2	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNO)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CNO)(H)	108.6490	0.025	2	108.6490	0.001	2	108.6490	0.001	2	109.2068	0.323	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:2:	B[5,5]-4:N-3:H-1:H-1:	C-4:	C-4:C-3:O-2:	C(B[5,5]N[5,5]O[5]2)(NCO)(H)2	H(CB[5,5]HN)	N(CB[5,5]HH)(COO)(OC)	C(B[5,5]N[5,5]O[5]2)(NCO)(H)2	H(CB[5,5]HN)	N(CB[5,5]HH)(COO)(OC)	108.7450	0.025	2	108.7450	0.001	2	108.7450	0.001	2	108.7450	0.001	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-3:N-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CCC)(NCH)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CCC)(NCH)	109.0455	0.026	2	109.0455	0.001	2	109.0455	0.001	2	109.0455	0.001	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:N-3:C-4:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(NPtC)(CH3)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(NPtC)(CH3)	109.1391	0.198	9	109.1391	0.039	9	109.1391	0.039	9	109.0279	0.174	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:3:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-3:C-4:	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2N)(PC[6a]2)(CCHH)	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2N)(PC[6a]2)(CCHH)	108.5275	0.903	2	108.5275	0.815	2	108.5275	0.815	2	109.0279	0.174	11	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	108.8109	0.457	13	108.8109	0.209	13	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	108.6205	0.137	6	108.6205	0.019	6	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC3)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CC3)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	108.6227	0.030	4	108.6227	0.001	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.4510	0.049	2	109.4510	0.002	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	109.7218	0.072	4	109.7218	0.005	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CCCH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.2045	0.057	2	109.2045	0.003	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCCN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCCN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.3525	1.281	14	109.3525	1.640	14	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCCO)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CCCO)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	109.3202	0.291	10	109.3202	0.085	10	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	108.3355	1.160	4	108.3355	1.345	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	108.0687	0.048	3	108.0687	0.002	3	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	109.3709	0.115	7	109.3709	0.013	7	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.1615	0.809	120	109.1615	0.655	120	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[4]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[4]HH)(CCHH)(H)	108.3000	0.024	2	108.3000	0.001	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(H)	108.9980	0.000	1	108.9980	0.000	1	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	109.4617	0.143	4	109.4617	0.020	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)(H)	110.2690	0.000	1	110.2690	0.000	1	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	109.4546	0.089	7	109.4546	0.008	7	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.1631	1.027	17	109.1631	1.055	17	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]HP)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CC[6a]HP)(CCHH)(H)	109.3761	0.184	9	109.3761	0.034	9	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CErNO)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CErNO)(CCHH)(H)	109.0755	0.083	2	109.0755	0.007	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(NCH)(H)2	H(CCHN)	N(CRuCC)(CCHH)(H)	C(CCHH)(NCH)(H)2	H(CCHN)	N(CRuCC)(CCHH)(H)	108.9827	1.504	6	108.9827	2.262	6	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CCHN)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.0176	1.968	28	109.0176	3.874	28	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.2233	0.885	7	109.2233	0.783	7	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	109.5593	0.231	21	109.5593	0.053	21	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	109.4964	0.172	5	109.4964	0.030	5	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.2597	0.023	4	109.2597	0.001	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[5]CH)(CCHH)(H)	108.1990	0.482	2	108.1990	0.233	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CCHO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.1650	0.000	1	109.1650	0.000	1	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.8037	0.011	4	109.8037	0.000	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.8295	0.074	2	109.8295	0.006	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	109.2670	0.016	2	109.2670	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CC[5a]HH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.4125	0.019	2	109.4125	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	C(CC[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	109.2365	0.489	2	109.2365	0.239	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]2H)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CC[6a]2H)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	108.9465	0.009	2	108.9465	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]2O)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CC[6a]2O)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	108.3705	0.009	2	108.3705	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CC[6a]CH)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.7785	0.019	2	109.7785	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.3280	0.000	1	109.3280	0.000	1	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.3080	0.037	2	109.3080	0.001	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(H)	C(CC[6a]HH)(NCH)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(H)	109.8755	0.012	2	109.8755	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.4520	0.020	2	109.4520	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CCHH)(CH3)(H)	109.3060	0.073	3	109.3060	0.005	3	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	109.7900	0.011	2	109.7900	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CC[6a]HO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.5168	0.123	4	109.5168	0.015	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CF3)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CF3)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.5105	0.009	2	109.5105	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CFNN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CFNN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.9995	0.032	4	109.9995	0.001	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.4430	0.028	4	109.4430	0.001	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CH3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	108.9026	1.367	55	108.9026	1.868	55	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCCH)(CCHH)(H)	109.7317	0.632	38	109.7317	0.400	38	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	108.9974	1.255	29	108.9974	1.576	29	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.3895	1.274	375	109.3895	1.623	375	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)(H)	108.4957	0.404	12	108.4957	0.163	12	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)(H)	109.9025	0.036	2	109.9025	0.001	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(H)	108.8380	0.004	2	108.8380	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]3)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]3)(CCHH)(H)	109.6750	0.034	4	109.6750	0.001	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	109.2892	0.724	4	109.2892	0.524	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CHHN)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.3973	0.781	85	109.3973	0.610	85	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.5372	1.462	49	109.5372	2.137	49	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)(H)	109.6320	0.059	2	109.6320	0.004	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(H)	111.5160	4.491	4	111.5160	20.169	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CHHO)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.6125	0.154	6	109.6125	0.024	6	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHP)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CHHP)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	110.2242	0.118	4	110.2242	0.014	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CHHS)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CHHS)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	109.4163	0.423	8	109.4163	0.179	8	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CN3)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.6167	0.068	4	109.6167	0.005	4	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5]CH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	C(CN[5]CH)(NCH)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(H)	110.1650	0.008	2	110.1650	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	109.6413	0.238	22	109.6413	0.057	22	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CN[5]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.5723	0.327	19	109.5723	0.107	19	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CN[5a]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.3420	0.041	3	109.3420	0.002	3	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	C(CN[6]HH)(NCH)(H)2	H(CCHN)	N(CCHH)2(H)	109.2510	0.016	2	109.2510	0.000	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(CO[4]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	C(CO[4]HH)(NCH)(H)2	H(CCHN)	N(CCHH)(CC3)(H)	109.6450	0.078	2	109.6450	0.006	2	109.3279	1.235	1083	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(CCHH)(NHP)(H)2	H(CCHN)	N(CCHH)(PO3)(H)	C(CCHH)(NHP)(H)2	H(CCHN)	N(CCHH)(PO3)(H)	108.9575	0.025	2	108.9575	0.001	2	108.9190	0.002	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(CHHO)(NHP)(H)2	H(CCHN)	N(CCHH)(POOS)(H)	C(CHHO)(NHP)(H)2	H(CCHN)	N(CCHH)(POOS)(H)	108.8805	0.009	2	108.8805	0.000	2	108.9190	0.002	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.2760	0.300	2	109.2760	0.090	2	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SNOO)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SNOO)(H)	109.8140	0.017	2	109.8140	0.000	2	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CC[6a]2H)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CC[6a]2H)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.1930	0.581	4	109.1930	0.338	4	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CC[6a]CH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CC[6a]CH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.6420	0.052	2	109.6420	0.003	2	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CC[6a]C[6]H)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CC[6a]C[6]H)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.6620	0.004	2	109.6620	0.000	2	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CC[6a]HH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CC[6a]HH)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.4120	0.007	2	109.4120	0.000	2	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CClHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SNOO)(H)	C(CClHH)(NHS)(H)2	H(CCHN)	N(CCHH)(SNOO)(H)	108.8000	0.023	2	108.8000	0.001	2	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(CHHN)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	C(CHHN)(NHS)(H)2	H(CCHN)	N(CCHH)(SCOO)(H)	109.2131	0.629	10	109.2131	0.396	10	109.3121	0.254	26	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:H-1:	C(CC[5a]HH)(NC[5]H)(H)2	H(CCHN)	N(C[5]C[6a]C[5]2)(CCHH)(H)	C(CC[5a]HH)(NC[5]H)(H)2	H(CCHN)	N(C[5]C[6a]C[5]2)(CCHH)(H)	108.1412	0.044	4	108.1412	0.002	4	108.1412	0.002	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(CC[6a]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	C(CC[6a]HH)(NC[6]H)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(H)	109.7090	0.000	1	109.7090	0.000	1	109.7090	0.000	1	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CCHH)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(H)	C(CCHH)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(H)	108.9475	0.093	2	108.9475	0.009	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)(NHP)(H)2	H(CCHN)	N(PC[6a]CrN)(CCHH)(H)	C(CH3)(NHP)(H)2	H(CCHN)	N(PC[6a]CrN)(CCHH)(H)	109.2950	0.000	1	109.2950	0.000	1	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)(NHP)(H)2	H(CCHN)	N(PN[6]NN)(CCHH)(H)	C(CH3)(NHP)(H)2	H(CCHN)	N(PN[6]NN)(CCHH)(H)	108.7055	0.606	2	108.7055	0.367	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PC[6a]2B)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PC[6a]2B)(CCHH)(H)	109.2235	0.025	2	109.2235	0.001	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	108.8666	0.207	15	108.8666	0.043	15	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	108.2550	0.345	6	108.2550	0.119	6	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPtCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PPtCC)(CCHH)(H)	108.6580	0.006	2	108.6580	0.000	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHN)(NHP)(H)2	H(CCHN)	N(PRuCC)(CCHH)(H)	C(CHHN)(NHP)(H)2	H(CCHN)	N(PRuCC)(CCHH)(H)	108.5851	0.410	15	108.5851	0.168	15	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHO)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(H)	C(CHHO)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(H)	109.5528	0.240	4	109.5528	0.057	4	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHO)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pt)(CCHH)(H)	C(CHHO)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pt)(CCHH)(H)	109.3870	0.051	4	109.3870	0.003	4	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHHS)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CHHS)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	109.0010	0.253	4	109.0010	0.064	4	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CHOO)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(H)	C(CHOO)(NHP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(H)	109.5095	0.011	4	109.5095	0.000	4	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CNiCH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CNiCH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	109.1105	0.023	2	109.1105	0.001	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CNiHH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	C(CNiHH)(NHP)(H)2	H(CCHN)	N(PNiCC)(CCHH)(H)	109.6750	0.023	2	109.6750	0.001	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CPdCH)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	C(CPdCH)(NHP)(H)2	H(CCHN)	N(PPdCC)(CCHH)(H)	108.3675	0.013	2	108.3675	0.000	2	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:H-1:	C(CRuCH)(NHP)(H)2	H(CCHN)	N(PRuCC)(CCHH)(H)	C(CRuCH)(NHP)(H)2	H(CCHN)	N(PRuCC)(CCHH)(H)	109.7133	0.117	4	109.7133	0.014	4	108.9385	0.250	71	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:Cl-1:	C(CCHH)(NClS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(Cl)	C(CCHH)(NClS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(Cl)	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC3)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC3)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5335	0.039	2	109.5335	0.002	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCCH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.2166	0.293	14	109.2166	0.086	14	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCCO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCCO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	110.0355	0.029	2	110.0355	0.001	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCFH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCFH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.3790	1.068	2	108.3790	1.140	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[5]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[5]OO)(CCHH)(H)	109.4349	0.446	10	109.4349	0.199	10	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCHH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5378	0.401	32	109.5378	0.161	32	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CCHO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CCHO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.2752	0.202	4	109.2752	0.041	4	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[3]CC)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[3]CC)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.0540	0.036	4	109.0540	0.001	4	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5,6]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[5,6]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.4600	0.010	2	109.4600	0.000	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5a]C[6a]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[5a]C[6a]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.4775	0.195	4	108.4775	0.038	4	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]CH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]CH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.3498	0.424	4	109.3498	0.179	4	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]C[5]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]C[5]C)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.3225	0.009	2	109.3225	0.000	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]FH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]FH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5310	0.006	2	109.5310	0.000	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.2673	0.606	7	109.2673	0.367	7	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HN)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HN)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5235	0.030	2	109.5235	0.001	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]HO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.5145	0.187	4	109.5145	0.035	4	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]N[5]H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]N[5]H)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	108.4695	1.703	2	108.4695	2.902	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]SiH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CC[6a]SiH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.3280	0.004	2	109.3280	0.000	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CFHH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CFHH)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.1470	0.010	2	109.1470	0.000	2	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CHHN)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CHHN)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.4324	0.471	27	109.4324	0.222	27	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(CHHO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	C(CHHO)(NHS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(H)	109.1712	0.499	6	109.1712	0.249	6	109.3479	0.238	136	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[3,5,5]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	H(CC[3,5,5]HN)	N(CC[3,5,5]HH)(SC[6a]OO)(H)	C(C[3,5,5]C[3,5,5,6]2O[5,5])(NHS)(H)2	H(CC[3,5,5]HN)	N(CC[3,5,5]HH)(SC[6a]OO)(H)	109.0150	0.031	2	109.0150	0.001	2	109.0150	0.001	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[3]C[3]N[3]H)(NCH)(H)2	H(CC[3]HN)	N(CC[6a]CH)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NCH)(H)2	H(CC[3]HN)	N(CC[6a]CH)(CC[3]HH)(H)	108.6810	0.004	2	108.6810	0.000	2	108.6810	0.000	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[3]C[3]2H)(NC[6]H)(H)2	H(CC[3]HN)	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	C(C[3]C[3]2H)(NC[6]H)(H)2	H(CC[3]HN)	N(C[6]C[6,6]C[6]H)(CC[3]HH)(H)	109.5437	0.093	6	109.5437	0.009	6	109.5437	0.009	6	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[3]C[3,5]C[3]H)(NHS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3,5]C[3]H)(NHS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(H)	109.5290	0.021	2	109.5290	0.000	2	109.5274	0.272	10	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[3]C[3]N[3]H)(NHS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]N[3]H)(NHS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(H)	109.8410	0.744	4	109.8410	0.554	4	109.5274	0.272	10	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[3]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[3]C[3]S[3]H)(NHS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(H)	C(C[3]C[3]S[3]H)(NHS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(H)	109.2130	0.024	4	109.2130	0.001	4	109.5274	0.272	10	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[4]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[4]C[4]N[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CCHH)(H)	C(C[4]C[4]N[4]H)(NCH)(H)2	H(CC[4]HN)	N(CC[4]HH)(CCHH)(H)	108.6595	0.036	2	108.6595	0.001	2	108.6595	0.001	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:	C-4:C[6]-4:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(C[6]C[6]2H)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(NC[6]H)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(C[6]C[6]2H)(H)	108.0545	2.123	2	108.0545	4.509	2	108.0545	4.509	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(NHS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	109.4570	0.491	4	109.4570	0.241	4	110.4150	6.144	6	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(NHS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	C(C[5,5,6]C[5,6]2O[5,5])(NHS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(H)	112.3310	4.357	2	112.3310	18.985	2	110.4150	6.144	6	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5,6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(CH3)(H)	C(C[5,6]C[5,6]C[5]C[6])(NCH)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(CH3)(H)	108.7435	0.005	2	108.7435	0.000	2	108.7435	0.000	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(SC[6a]OO)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(NHS)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(SC[6a]OO)(H)	110.1630	0.017	2	110.1630	0.000	2	110.1630	0.000	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[4]C[5]N[5])(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[4]C[5]N[5])(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	108.9040	0.000	1	108.9040	0.000	1	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC3)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CC3)(H)	109.4800	0.162	6	109.4800	0.026	6	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCCH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCCH)(H)	108.7500	0.532	3	108.7500	0.283	3	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	109.5067	0.121	13	109.5067	0.015	13	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CSiHH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CSiHH)(H)	109.6695	0.023	2	109.6695	0.001	2	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[6a]CH)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NCH)(H)2	H(CC[5]HN)	N(CC[6a]CH)(CC[5]HH)(H)	109.0692	0.288	4	109.0692	0.083	4	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	109.6320	3.154	2	109.6320	9.946	2	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(H)	C(C[5]C[5]2H)(NCH)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)(H)	109.3882	0.231	4	109.3882	0.053	4	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Mn)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2Mn)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	109.6640	0.000	1	109.6640	0.000	1	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	C(C[5]C[5]N[5]H)(NCH)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)(H)	109.5348	0.064	4	109.5348	0.004	4	109.3964	0.353	40	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	H(CC[5]HN)	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5]H)(NHS)(H)2	H(CC[5]HN)	N(CC[5]HH)(SCOO)(H)	109.4825	0.192	6	109.4825	0.037	6	109.4121	0.044	10	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5,6a]C[5a]C[5])(NHS)(H)2	H(CC[5]HN)	N(CC[5]HH)(SCOO)(H)	C(C[5]C[5,6a]C[5a]C[5])(NHS)(H)2	H(CC[5]HN)	N(CC[5]HH)(SCOO)(H)	109.3065	0.213	4	109.3065	0.046	4	109.4121	0.044	10	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]N[6]H)(CC[5]HH)(H)	C(C[5]C[5,5]O[5]H)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]N[6]H)(CC[5]HH)(H)	109.7270	0.007	2	109.7270	0.000	2	109.4433	0.032	8	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[5]C[5]2Fe)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[5]HH)(H)	109.3650	0.038	4	109.3650	0.001	4	109.4433	0.032	8	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:H-1:	C(C[5]C[5]2H)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6,6a]C[6]H)(CC[5]HH)(H)	C(C[5]C[5]2H)(NC[6]H)(H)2	H(CC[5]HN)	N(C[6]C[6,6a]C[6]H)(CC[5]HH)(H)	109.3160	0.030	2	109.3160	0.001	2	109.4433	0.032	8	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]2Fe)(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]2Fe)(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	109.1222	0.333	5	109.1222	0.111	5	109.5333	0.973	14	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]N[5]H)(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	109.7852	1.619	5	109.7852	2.620	5	109.5333	0.973	14	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	109.8030	0.419	3	109.8030	0.176	3	109.5333	0.973	14	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	C(C[5]C[6a]C[5]O[5])(NHS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(H)	109.5200	0.000	1	109.5200	0.000	1	109.5333	0.973	14	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(C[6]C[6]2O)(NCH)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2O)(NCH)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)(H)	108.8600	0.023	2	108.8600	0.001	2	108.8600	0.001	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:P-4:H-1:	C(C[6]C[6,6]C[6]C)(NHP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PO3)(H)	C(C[6]C[6,6]C[6]C)(NHP)(H)2	H(CC[6]HN)	N(CC[6]HH)(PO3)(H)	108.9502	0.024	4	108.9502	0.001	4	108.9502	0.001	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(CC[6]HH)(SCOO)(H)	109.1630	0.075	2	109.1630	0.006	2	109.0960	0.008	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:H-1:	C(C[6]C[6]2C)(NHS)(H)2	H(CC[6]HN)	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6]2C)(NHS)(H)2	H(CC[6]HN)	N(CC[6]HH)(SCOO)(H)	109.0290	0.016	2	109.0290	0.000	2	109.0960	0.008	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	109.5060	0.017	2	109.5060	0.000	2	108.9937	3.637	28	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	108.9655	0.019	2	108.9655	0.000	2	108.9937	3.637	28	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	109.8545	0.028	2	109.8545	0.001	2	108.9937	3.637	28	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	109.0560	0.238	4	109.0560	0.057	4	108.9937	3.637	28	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]2C)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	108.3929	3.391	9	108.3929	11.501	9	108.9937	3.637	28	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]2H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(H)	109.2680	0.096	9	109.2680	0.009	9	108.9937	3.637	28	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(PC[6]NiC)(NCH)(H)2	H(CHNP)	N(CHHP)2(H)	C(PC[6]NiC)(NCH)(H)2	H(CHNP)	N(CHHP)2(H)	108.2862	0.398	4	108.2862	0.158	4	108.2862	0.158	4	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:1:	Si-4:N-3:H-1:H-1:	C-4:	C-4:C-4:H-1:	C(SiC3)(NCH)(H)2	H(CSiHN)	N(CC[5]HH)(CSiHH)(H)	C(SiC3)(NCH)(H)2	H(CSiHN)	N(CC[5]HH)(CSiHH)(H)	108.1915	0.009	2	108.1915	0.000	2	108.1915	0.000	2	109.3019	1.084	1476	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-2:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CN)	109.0770	0.039	3	109.0770	0.002	3	109.0770	0.002	3	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(CCHH)(NCO)(H)2	H(CCHN)	N(CCHH)(CH3)(OC)	C(CCHH)(NCO)(H)2	H(CCHN)	N(CCHH)(CH3)(OC)	109.3755	0.008	2	109.3755	0.000	2	108.8968	2.763	19	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(CCHH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OH)	C(CCHH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OH)	108.9597	0.084	4	108.9597	0.007	4	108.8968	2.763	19	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(CC[6a]HH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OH)	C(CC[6a]HH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OH)	108.4389	2.798	7	108.4389	7.826	7	108.8968	2.763	19	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(CH3)(NCO)(H)2	H(CCHN)	N(CCHH)2(OC)	C(CH3)(NCO)(H)2	H(CCHN)	N(CCHH)2(OC)	109.3367	0.066	4	109.3367	0.004	4	108.8968	2.763	19	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-2:	C(CHHN)(NCO)(H)2	H(CCHN)	N(CCHH)(CH3)(OH)	C(CHHN)(NCO)(H)2	H(CCHN)	N(CCHH)(CH3)(OH)	109.0150	0.027	2	109.0150	0.001	2	108.8968	2.763	19	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-2:	C(CH3)(NCS)(H)2	H(CCHN)	N(CCHH)2(SC)	C(CH3)(NCS)(H)2	H(CCHN)	N(CCHH)2(SC)	108.4227	0.113	4	108.4227	0.013	4	108.6582	0.094	8	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-2:	C(CH3)(NCS)(H)2	H(CCHN)	N(CCHH)2(SS)	C(CH3)(NCS)(H)2	H(CCHN)	N(CCHH)2(SS)	108.8937	0.240	4	108.8937	0.058	4	108.6582	0.094	8	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:O-2:	C(CC[6,6]HH)(NC[6]O)(H)2	H(CCHN)	N(C[6]C[5a,6]C[6]H)(CCHH)(OC)	C(CC[6,6]HH)(NC[6]O)(H)2	H(CCHN)	N(C[6]C[5a,6]C[6]H)(CCHH)(OC)	108.1860	0.007	2	108.1860	0.000	2	108.1860	0.000	2	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:O-2:	C(CCHH)(NOS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(OC)	C(CCHH)(NOS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(OC)	107.8690	4.127	2	107.8690	17.029	2	107.8690	17.029	2	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:2:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:S-2:	C(CHHS)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(SC)	C(CHHS)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(SC)	106.5495	0.115	2	106.5495	0.013	2	106.5495	0.013	2	108.6318	2.274	36	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	108.9730	0.157	10	108.9730	0.025	10	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	111.5312	3.141	4	111.5312	9.866	4	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNS)	108.5187	0.666	3	108.5187	0.443	3	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCH)	108.6535	0.060	2	108.6535	0.004	2	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	109.2097	0.063	4	109.2097	0.004	4	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHH)	112.0697	1.475	4	112.0697	2.175	4	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHO)	105.6463	4.298	4	105.6463	18.469	4	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNN)	108.9797	0.216	8	108.9797	0.047	8	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNO)	109.3710	0.746	7	109.3710	0.556	7	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CZrC)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CZrC)	108.7809	0.098	8	108.7809	0.010	8	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CCH)	109.0080	0.023	2	109.0080	0.001	2	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCC)	108.8080	0.068	5	108.8080	0.005	5	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCH)	107.4305	3.867	2	107.4305	14.955	2	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	109.6030	0.006	2	109.6030	0.000	2	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CCO)	108.6220	0.033	2	108.6220	0.001	2	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-3:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNN)	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)(CNN)	108.5805	0.029	2	108.5805	0.001	2	109.0526	3.359	69	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCCH)(NCN)(H)2	H(CCHN)	N(CCCH)(CCHH)(NCH)	C(CCCH)(NCN)(H)2	H(CCHN)	N(CCCH)(CCHH)(NCH)	108.6745	0.052	4	108.6745	0.003	4	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCCH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCH)	C(CCCH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCH)	108.9429	0.273	7	108.9429	0.074	7	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CH3)(NNO)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)(CH3)(NNO)	108.4920	0.020	2	108.4920	0.000	2	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCC)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCC)	109.2100	0.000	1	109.2100	0.000	1	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCH)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CCHH)2(NCH)	108.2789	0.638	54	108.2789	0.407	54	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CCHH)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NCH)	C(CCHH)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NCH)	109.0835	0.015	2	109.0835	0.000	2	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CH3)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NCH)	C(CH3)(NCN)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(NCH)	109.2360	0.032	3	109.2360	0.001	3	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:N-3:	C(CHNN)(NCN)(H)2	H(CCHN)	N(CCHH)2(NOO)	C(CHNN)(NCN)(H)2	H(CCHN)	N(CCHH)2(NOO)	108.7020	0.037	2	108.7020	0.001	2	108.4511	0.390	75	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-3:	C(CC[6]HH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OIn2)	C(CC[6]HH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OIn2)	109.6815	0.019	2	109.6815	0.000	2	109.6412	0.002	4	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:O-3:	C(CC[6a]HH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OIn2)	C(CC[6a]HH)(NCO)(H)2	H(CCHN)	N(CCHH)2(OIn2)	109.6010	0.008	2	109.6010	0.000	2	109.6412	0.002	4	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNN)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNN)	108.5466	0.337	8	108.5466	0.113	8	108.5033	0.308	37	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNP)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNP)	108.4186	0.537	25	108.4186	0.289	25	108.5033	0.308	37	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(CH3)(PCC)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(CH3)(PCC)	109.7155	0.074	2	109.7155	0.006	2	108.5033	0.308	37	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-3:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PNN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PNN)	108.1770	0.008	2	108.1770	0.000	2	108.5033	0.308	37	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-3:	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(SCO)	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(SCO)	108.3800	0.016	2	108.3800	0.000	2	108.3800	0.000	2	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:P-3:	C(CH3)(NPP)(H)2	H(CCHN)	N(CCHH)(PO3)(POO)	C(CH3)(NPP)(H)2	H(CCHN)	N(CCHH)(PO3)(POO)	108.9730	0.047	2	108.9730	0.002	2	108.9730	0.002	2	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-3:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(CNO)	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(CNO)	109.2170	0.041	2	109.2170	0.002	2	109.2170	0.002	2	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	109.3725	0.023	2	109.3725	0.001	2	109.3003	0.093	4	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	108.8700	0.000	1	108.8700	0.000	1	109.3003	0.093	4	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CCH)	109.5860	0.000	1	109.5860	0.000	1	109.3003	0.093	4	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:In-3:	C(CHHN)(NInS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(InCN)	C(CHHN)(NInS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(InCN)	109.6025	0.183	4	109.6025	0.033	4	109.6025	0.033	4	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:3:	C[4]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-3:	C(C[4]C[6a]C[4]2)(NCS)(H)2	H(CC[4]HN)	N(SC[6a]OO)(CC[4]HH)(CCH)	C(C[4]C[6a]C[4]2)(NCS)(H)2	H(CC[4]HN)	N(SC[6a]OO)(CC[4]HH)(CCH)	109.4780	0.013	2	109.4780	0.000	2	109.4780	0.000	2	108.7530	1.466	201	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	B-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(BC[6a]2C)(NCC)(H)2	H(CBHN)	N(CBHH)(CH3)2	C(BC[6a]2C)(NCC)(H)2	H(CBHN)	N(CBHH)(CH3)2	108.2160	0.010	2	108.2160	0.000	2	108.2160	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[6a]3)(CCHH)2	C(CH3)(NBC)(H)2	H(CCHN)	N(BC[6a]3)(CCHH)2	108.4947	0.136	8	108.4947	0.019	8	108.4947	0.019	8	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC3)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC3)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.1327	0.598	6	108.1327	0.357	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CC3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.1595	0.026	2	109.1595	0.001	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.8638	0.193	4	108.8638	0.037	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCCH)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.9955	0.012	2	108.9955	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	108.6530	0.038	2	108.6530	0.001	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CCCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.5433	0.782	6	109.5433	0.612	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CCCN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	111.0660	0.912	4	111.0660	0.832	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CCCN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	115.6255	12.733	2	115.6255	162.126	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.7656	0.500	19	108.7656	0.250	19	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	107.8049	0.281	15	107.8049	0.079	15	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.6953	0.296	8	108.6953	0.087	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCCO)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.8800	0.192	5	109.8800	0.037	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	C(CCCO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	108.6307	0.254	6	108.6307	0.064	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCCS)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CCCS)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.3965	0.049	11	108.3965	0.002	11	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	108.7837	0.420	20	108.7837	0.176	20	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCOY)(CNOY)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CCOY)(CNOY)	106.1815	0.313	2	106.1815	0.098	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.8046	0.804	97	108.8046	0.646	97	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	109.0102	0.029	4	109.0102	0.001	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	108.7210	2.068	20	108.7210	4.278	20	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	108.7200	0.655	22	108.7200	0.429	22	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	109.6785	0.012	2	109.6785	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.8496	0.571	74	108.8496	0.326	74	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	108.9965	0.026	2	108.9965	0.001	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCHH)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.8293	1.326	318	108.8293	1.759	318	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	108.5217	0.471	4	108.5217	0.222	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)2(CCHH)	107.3467	3.043	3	107.3467	9.261	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	108.8733	0.070	3	108.8733	0.005	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)2(CCHH)	109.1845	0.693	6	109.1845	0.480	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CH3)	107.9305	1.811	4	107.9305	3.279	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[5]CH)(CCHH)	107.8560	0.382	2	107.8560	0.146	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CC[6a]HH)(CCHH)	107.7022	1.850	5	107.7022	3.424	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	107.5782	0.112	4	107.5782	0.012	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.7845	0.337	86	108.7845	0.113	86	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6]HH)(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6]HH)(CCHH)	109.2570	0.045	2	109.2570	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CCHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.7357	1.047	32	108.7357	1.095	32	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(NCC)(H)2	H(CCHN)	N(CZrNN)(CCHH)2	C(CCHH)(NCC)(H)2	H(CCHN)	N(CZrNN)(CCHH)2	108.7160	0.699	8	108.7160	0.489	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	108.6760	0.035	2	108.6760	0.001	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.0848	0.569	48	109.0848	0.324	48	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	108.2510	0.059	2	108.2510	0.004	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.7630	2.732	2	108.7630	7.465	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.4115	0.006	2	109.4115	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CCHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.2185	0.516	8	109.2185	0.266	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.1354	1.185	12	109.1354	1.405	12	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	109.3580	0.008	2	109.3580	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.9580	0.010	2	108.9580	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CCHO)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.1906	0.786	33	109.1906	0.618	33	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.4970	0.016	2	109.4970	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CCHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.8087	1.482	18	109.8087	2.195	18	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHS)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CCHS)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.3240	0.016	2	109.3240	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[3x3,3x5,12x6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[3x3,3x5,12x6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.3190	0.139	4	109.3190	0.019	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[3x3,4,3x5,14x6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[3x3,4,3x5,14x6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.2830	0.014	2	109.2830	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[4,5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CC[4,5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.3815	0.011	2	108.3815	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5,6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CC[5,6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.3495	6.164	2	108.3495	37.993	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5,6]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CC[5,6]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	108.1623	0.486	8	108.1623	0.236	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.2950	1.066	7	108.2950	1.136	7	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.4125	0.430	6	108.4125	0.185	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.5285	0.042	2	108.5285	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5]HO)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	C(CC[5]HO)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	109.4257	0.206	4	109.4257	0.042	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.9253	0.098	9	108.9253	0.010	9	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.7596	0.736	8	108.7596	0.541	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.3160	0.203	5	109.3160	0.041	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CC[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.5935	0.043	2	109.5935	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.0393	0.346	6	109.0393	0.120	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]2O)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CC[6a]2O)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	109.5627	0.188	4	109.5627	0.035	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CC[6a]CC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.4780	0.328	4	108.4780	0.108	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[6a]CH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.9625	0.043	2	108.9625	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[6a]CH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.2820	0.000	1	108.2820	0.000	1	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CC[6a]CN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	111.1025	1.492	4	111.1025	2.226	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[6a]CN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.3155	0.013	2	109.3155	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CC[6a]CO)(NCC)(H)2	H(CCHN)	N(CCHH)3	110.7773	1.447	4	110.7773	2.093	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]CO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	109.4065	0.008	2	109.4065	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[6a]CO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.5010	0.051	3	108.5010	0.003	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]C[6]H)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[6a]C[6]H)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.9757	1.642	18	108.9757	2.696	18	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	108.6415	0.094	4	108.6415	0.009	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.7150	0.051	2	109.7150	0.003	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	108.9150	0.033	2	108.9150	0.001	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	107.1135	3.986	2	107.1135	15.888	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.3498	0.321	4	108.3498	0.103	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	109.2905	0.021	2	109.2905	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[5a]CH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[5a]CH)(CCHH)(CH3)	107.7930	0.010	2	107.7930	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(CH3)	106.4305	0.073	2	106.4305	0.005	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CH3)	109.3033	0.119	4	109.3033	0.014	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	108.7150	0.684	6	108.7150	0.468	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.4613	0.778	10	108.4613	0.606	10	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CN[5a]HH)2(CCHH)	C(CC[6a]HH)(NCC)(H)2	H(CCHN)	N(CN[5a]HH)2(CCHH)	109.2830	0.000	1	109.2830	0.000	1	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	109.2315	0.722	2	109.2315	0.521	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.9860	0.000	1	108.9860	0.000	1	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)2	109.0180	0.013	2	109.0180	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	109.5640	0.078	5	109.5640	0.006	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	C(CC[6a]HO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CC[6a]HP)(CCHH)	108.9400	0.045	2	108.9400	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CClCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CClCH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.7585	0.022	2	109.7585	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)2	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)2	108.4600	0.042	2	108.4600	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CClHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.4356	0.583	8	109.4356	0.340	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CF3)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CF3)(NCC)(H)2	H(CCHN)	N(CCHH)3	107.5890	0.000	1	107.5890	0.000	1	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CAlNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CAlNN)(CCHH)2	108.9210	0.173	3	108.9210	0.030	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	108.8770	0.016	2	108.8770	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	108.5890	0.058	2	108.5890	0.003	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	108.0140	2.218	4	108.0140	4.917	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNNY)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CNNY)	109.0600	0.071	2	109.0600	0.005	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSSV)	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)2(CSSV)	109.0900	0.181	2	109.0900	0.033	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CH3)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.9152	0.757	198	108.9152	0.574	198	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	109.0650	0.307	4	109.0650	0.094	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	108.7223	0.479	13	108.7223	0.230	13	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)2	109.4138	3.847	16	109.4138	14.798	16	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)2(CCHH)	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)2(CCHH)	109.0775	0.008	2	109.0775	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	108.8692	0.208	4	108.8692	0.043	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.7512	0.617	40	108.7512	0.381	40	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CDyNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CDyNN)(CCHH)2	109.1284	0.059	5	109.1284	0.003	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CGdNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CGdNN)(CCHH)2	109.0388	0.418	6	109.0388	0.175	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CHfNO)(CCHH)(CH3)	C(CH3)(NCC)(H)2	H(CCHN)	N(CHfNO)(CCHH)(CH3)	109.1830	0.066	4	109.1830	0.004	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CIrNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CIrNN)(CCHH)2	109.1153	0.032	3	109.1153	0.001	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CMoCC)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CMoCC)(CCHH)2	109.0028	0.279	4	109.0028	0.078	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5a]HH)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CN[5a]HH)(CCHH)2	108.7736	0.223	7	108.7736	0.050	7	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CSnOO)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CSnOO)(CCHH)2	109.1638	0.049	6	109.1638	0.002	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CTiCS)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CTiCS)(CCHH)2	108.9717	0.023	3	108.9717	0.001	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CTiNS)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CTiNS)(CCHH)2	109.0759	0.114	8	109.0759	0.013	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(NCC)(H)2	H(CCHN)	N(CZnNN)(CCHH)2	C(CH3)(NCC)(H)2	H(CCHN)	N(CZnNN)(CCHH)2	108.9207	0.027	3	108.9207	0.001	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)(CH3)	109.2325	0.009	2	109.2325	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	108.7641	0.789	78	108.7641	0.623	78	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	109.2014	2.037	17	109.2014	4.147	17	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.0132	1.117	200	109.0132	1.248	200	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	108.3218	0.298	20	108.3218	0.089	20	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	108.8860	0.028	2	108.8860	0.001	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	108.3520	0.007	2	108.3520	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	110.0448	1.298	14	110.0448	1.684	14	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	109.1516	1.090	173	109.1516	1.188	173	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	108.0191	1.638	29	108.0191	2.683	29	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CHHN)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.1415	0.890	1977	109.1415	0.793	1977	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	108.8524	1.175	19	108.8524	1.381	19	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	109.2135	0.018	2	109.2135	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CCHH)2	109.4705	0.336	8	109.4705	0.113	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)(CC[6a]HH)(CCHH)	109.4468	0.271	6	109.4468	0.073	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)2(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[5a]HH)2(CCHH)	109.4924	0.049	5	109.4924	0.002	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(CH3)	108.7345	0.012	2	108.7345	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	109.6019	1.615	19	109.6019	2.609	19	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6]HH)2(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6]HH)2(CCHH)	108.5820	2.247	2	108.5820	5.050	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCCH)(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCCH)(CCHH)	109.5785	1.772	4	109.5785	3.139	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	109.0775	1.058	47	109.0775	1.120	47	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.0200	0.937	342	109.0200	0.878	342	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.8898	1.163	75	108.8898	1.353	75	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CIrHH)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CIrHH)(CCHH)(CH3)	109.2405	0.009	2	109.2405	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(NCC)(H)2	H(CCHN)	N(CZrNO)(CCHH)(CH3)	C(CHHN)(NCC)(H)2	H(CCHN)	N(CZrNO)(CCHH)(CH3)	109.1248	0.253	8	109.1248	0.064	8	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.6882	0.176	5	108.6882	0.031	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHN)2	109.7155	5.882	2	109.7155	34.603	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	108.6495	0.046	2	108.6495	0.002	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	109.0481	0.579	25	109.0481	0.336	25	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CC3)	108.9277	0.234	6	108.9277	0.055	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	109.7128	2.223	37	109.7128	4.940	37	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)2(CHHP)	108.5917	0.246	7	108.5917	0.061	7	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CHHO)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.4612	0.861	327	109.4612	0.742	327	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[5]HH)2(CCHH)	107.6600	0.757	6	107.6600	0.573	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)2	108.8750	0.391	18	108.8750	0.153	18	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CH3)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]CH)(CCHH)(CH3)	109.2710	0.013	2	109.2710	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(CH3)	109.6090	0.004	2	109.6090	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.8486	0.712	125	108.8486	0.507	125	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CHHO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.7504	0.603	14	108.7504	0.364	14	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHP)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CHHP)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	108.7295	0.117	4	108.7295	0.014	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHP)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CHHP)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.2250	0.103	4	109.2250	0.011	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHP)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(CHHP)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	107.9025	0.012	2	107.9025	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHP)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CHHP)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.7635	0.118	12	108.7635	0.014	12	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	109.3518	0.481	22	109.3518	0.232	22	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.8971	0.300	19	108.8971	0.090	19	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHS)2	108.4876	1.148	5	108.4876	1.318	5	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	108.4958	2.035	4	108.4958	4.143	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CHHS)(NCC)(H)2	H(CCHN)	N(CCHH)3	108.9015	0.552	80	108.9015	0.304	80	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)2	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)2	108.7180	0.087	3	108.7180	0.008	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CHHS)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.9453	0.348	13	108.9453	0.121	13	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CHOO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	C(CHOO)(NCC)(H)2	H(CCHN)	N(CCHH)(CHHP)2	109.1230	0.505	4	109.1230	0.255	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CMo2C)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CMo2C)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.3535	0.059	2	108.3535	0.003	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5,5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CN[5,5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.0240	0.007	2	109.0240	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5,5]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	C(CN[5,5]HH)(NCC)(H)2	H(CCHN)	N(CC[5]HH)(CCHH)2	110.1890	0.055	4	110.1890	0.003	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5,5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CN[5,5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.3525	0.300	4	109.3525	0.090	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5,6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CN[5,6]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	109.3030	0.018	2	109.3030	0.000	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]CC)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CN[5]CC)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	107.6683	3.622	4	107.6683	13.118	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCCH)2(CCHH)	109.5675	0.189	4	109.5675	0.036	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.1090	1.904	7	109.1090	3.624	7	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	109.7660	0.024	3	109.7660	0.001	3	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.2304	0.591	73	109.2304	0.349	73	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.7855	0.361	21	108.7855	0.130	21	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CN[5]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.3945	0.011	4	109.3945	0.000	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CN[5a]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.0718	0.328	16	109.0718	0.108	16	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)2	C(CN[5a]HH)(NCC)(H)2	H(CCHN)	N(CC[6a]2H)(CCHH)2	109.2145	0.084	2	109.2145	0.007	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[5a]HH)(NCC)(H)2	H(CCHN)	N(CN[5a]HH)(CCHH)2	C(CN[5a]HH)(NCC)(H)2	H(CCHN)	N(CN[5a]HH)(CCHH)2	109.4673	0.307	4	109.4673	0.094	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[6]CC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CN[6]CC)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	110.4415	1.302	4	110.4415	1.694	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCCH)(CCHH)2	108.5350	0.433	4	108.5350	0.187	4	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	109.0176	0.436	7	109.0176	0.190	7	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CN[6]HH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.0889	0.410	32	109.0889	0.168	32	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CNiCH)(NCC)(H)2	H(CCHN)	N(CCHH)3	C(CNiCH)(NCC)(H)2	H(CCHN)	N(CCHH)3	109.0079	0.157	7	109.0079	0.025	7	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CO[4]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	C(CO[4]HH)(NCC)(H)2	H(CCHN)	N(CCHH)(CH3)2	108.8180	3.005	2	108.8180	9.031	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CO[4]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	C(CO[4]HH)(NCC)(H)2	H(CCHN)	N(CCHH)2(CH3)	109.3202	3.493	6	109.3202	12.203	6	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CRhHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CRhHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	108.2060	0.061	2	108.2060	0.004	2	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CSeHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	C(CSeHH)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)2	108.9867	0.405	27	108.9867	0.164	27	109.0484	1.041	5513	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	108.7230	0.021	2	108.7230	0.000	2	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	108.8752	0.247	4	108.8752	0.061	4	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	C(CCCH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	107.9230	0.114	5	107.9230	0.013	5	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCHH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	C(CCHH)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	108.7787	0.315	12	108.7787	0.099	12	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CCHH)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PN3)	C(CCHH)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PN3)	109.0890	0.035	2	109.0890	0.001	2	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PCNN)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PCNN)	108.8311	0.152	7	108.8311	0.023	7	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	108.5500	0.000	1	108.5500	0.000	1	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNNO)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNNO)	108.9238	0.127	17	108.9238	0.016	17	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNOS)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PNOS)	108.9702	0.357	8	108.9702	0.127	8	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PO3)	C(CH3)(NCP)(H)2	H(CCHN)	N(CCHH)2(PO3)	108.9593	0.193	3	108.9593	0.037	3	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(CH3)(PN3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(CH3)(PN3)	108.9181	0.199	10	108.9181	0.040	10	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PHNN)	110.5830	0.010	2	110.5830	0.000	2	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PINN)	110.0753	0.033	3	110.0753	0.001	3	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)2(PN3)	108.2866	0.095	5	108.2866	0.009	5	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:P-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PHNN)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(PHNN)	110.3022	0.284	5	110.3022	0.081	5	108.9571	0.352	86	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	C(CCHH)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	109.3665	0.037	2	109.3665	0.001	2	109.1124	0.166	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(SNOO)	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(CCHH)(SNOO)	108.2050	0.000	1	108.2050	0.000	1	109.1124	0.166	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CH3)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	C(CH3)(NCS)(H)2	H(CCHN)	N(CCHH)2(SCOO)	109.2155	0.331	4	109.2155	0.109	4	109.1124	0.166	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(CHHO)(NCS)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(SCOO)	C(CHHO)(NCS)(H)2	H(CCHN)	N(CC[6]HH)(CCHH)(SCOO)	109.1060	0.024	2	109.1060	0.001	2	109.1124	0.166	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PHNN)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PHNN)(CH3)	110.4027	0.034	3	110.4027	0.001	3	109.2164	0.708	29	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PNNO)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CCHH)(PNNO)(CH3)	110.2733	0.067	7	110.2733	0.004	7	109.2164	0.708	29	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PCoNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PCoNN)(CCHH)	108.8686	0.269	5	108.8686	0.072	5	109.2164	0.708	29	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PNiNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6]HH)(PNiNN)(CCHH)	108.8925	0.070	4	108.8925	0.005	4	109.2164	0.708	29	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PCoNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PCoNN)(CCHH)	108.2400	0.028	2	108.2400	0.001	2	109.2164	0.708	29	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:P-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PNiNN)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(CC[6a]HH)(PNiNN)(CCHH)	108.4701	0.099	8	108.4701	0.010	8	109.2164	0.708	29	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CC3)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC3)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	108.5525	0.019	2	108.5525	0.000	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	108.8280	0.017	2	108.8280	0.000	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.0433	0.141	4	109.0433	0.020	4	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CC[5,6]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	C(CC[5,6]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]CH)(SC[6a]OO)(CCHH)	109.4175	0.022	2	109.4175	0.000	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CC[5]HH)(NCS)(H)2	H(CCHN)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(CC[5]HH)(NCS)(H)2	H(CCHN)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	109.2410	0.036	3	109.2410	0.001	3	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.8965	0.095	2	108.8965	0.009	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CC[6a]HO)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CC[6a]HO)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.2165	0.064	2	108.2165	0.004	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CH3)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CH3)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.5078	0.229	4	108.5078	0.052	4	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	106.8500	0.822	4	106.8500	0.675	4	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CHHN)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.9225	1.439	2	109.9225	2.071	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CHHO)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	C(CHHO)(NCS)(H)2	H(CCHN)	N(CC[5a]HH)(SC[6a]OO)(CCHH)	109.0295	0.015	2	109.0295	0.000	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CHOO)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CHOO)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	108.5480	0.006	2	108.5480	0.000	2	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	109.2830	0.223	8	109.2830	0.050	8	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(CN[6a]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	C(CN[6a]HH)(NCS)(H)2	H(CCHN)	N(CC[6a]HH)(SC[6a]OO)(CCHH)	109.1150	0.038	3	109.1150	0.001	3	108.8038	0.672	42	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(CC[6,6]HH)(NC[6]C)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CH3)	C(CC[6,6]HH)(NC[6]C)(H)2	H(CCHN)	N(C[6]C[6]2H)(CCHH)(CH3)	108.4175	0.026	2	108.4175	0.001	2	108.4175	0.001	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Ge-4:C-4:C-4:	C(CHHN)(NGeC)(H)2	H(CCHN)	N(GeC[6a]NN)(CCHH)(CH3)	C(CHHN)(NGeC)(H)2	H(CCHN)	N(GeC[6a]NN)(CCHH)(CH3)	112.8463	4.050	6	112.8463	16.406	6	112.8463	16.406	6	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	In-4:S-4:C-4:	C(CHHN)(NInS)(H)2	H(CCHN)	N(InN[6]NN)(SC[6a]OO)(CCHH)	C(CHHN)(NInS)(H)2	H(CCHN)	N(InN[6]NN)(SC[6a]OO)(CCHH)	109.3560	0.155	4	109.3560	0.024	4	109.3560	0.024	4	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CClHH)(NCP)(H)2	H(CCHN)	N(PCl2O)(CCHH)2	C(CClHH)(NCP)(H)2	H(CCHN)	N(PCl2O)(CCHH)2	109.0255	0.374	4	109.0255	0.140	4	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]CrP)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]CrP)(CCHH)2	108.9911	0.138	8	108.9911	0.019	8	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]Fe2)(CCHH)2	107.6093	2.111	4	107.6093	4.457	4	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]PdO)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[5]PdO)(CCHH)2	108.8100	1.182	4	108.8100	1.397	4	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2O)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2O)(CCHH)2	108.4950	0.047	2	108.4950	0.002	2	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2S)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]2S)(CCHH)2	108.6993	0.300	7	108.6993	0.090	7	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]CuN)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]CuN)(CCHH)2	108.3407	0.329	16	108.3407	0.108	16	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]Fe2)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]Fe2)(CCHH)2	108.6235	0.326	4	108.6235	0.106	4	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]NS)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PC[6a]NS)(CCHH)2	108.9425	0.216	13	108.9425	0.047	13	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PLiNP)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PLiNP)(CCHH)2	108.6583	0.428	6	108.6583	0.183	6	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PPdNO)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PPdNO)(CCHH)2	108.7177	0.461	22	108.7177	0.212	22	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(NCP)(H)2	H(CCHN)	N(PZnBN)(CCHH)2	C(CH3)(NCP)(H)2	H(CCHN)	N(PZnBN)(CCHH)2	108.6633	0.353	4	108.6633	0.125	4	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[5,6]RhC)(CCCH)(CCHH)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[5,6]RhC)(CCCH)(CCHH)	108.1620	0.024	2	108.1620	0.001	2	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[6a]2O)(CCHH)2	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[6a]2O)(CCHH)2	109.4260	0.007	2	109.4260	0.000	2	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(CC3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pd)(CCHH)(CC3)	107.7460	0.462	7	107.7460	0.214	7	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:C-4:C-4:	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pt)(CCHH)(CH3)	C(CHHN)(NCP)(H)2	H(CCHN)	N(PC[6a]2Pt)(CCHH)(CH3)	108.6310	0.591	4	108.6310	0.349	4	108.6065	0.418	109	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Cr)2(CCHH)	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Cr)2(CCHH)	108.4375	0.006	2	108.4375	0.000	2	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	107.8865	0.006	2	107.8865	0.000	2	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)(PC[6a]2C)(CCHH)	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)(PC[6a]2C)(CCHH)	108.8675	0.152	4	108.8675	0.023	4	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)2(CCHH)	C(CCHH)(NPP)(H)2	H(CCHN)	N(PC[6a]2Ni)2(CCHH)	108.8937	0.130	4	108.8937	0.017	4	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	C(CH3)(NPP)(H)2	H(CCHN)	N(PC[6a]2Fe)2(CCHH)	108.6735	0.063	4	108.6735	0.004	4	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CHHO)(NPP)(H)2	H(CCHN)	N(PC[6a]2Rh)(PC[6a]2C)(CCHH)	C(CHHO)(NPP)(H)2	H(CCHN)	N(PC[6a]2Rh)(PC[6a]2C)(CCHH)	108.3630	0.028	2	108.3630	0.001	2	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:P-4:C-4:	C(CHHS)(NPP)(H)2	H(CCHN)	N(PC[6a]MoPt)(PC[6a]2Mo)(CCHH)	C(CHHS)(NPP)(H)2	H(CCHN)	N(PC[6a]MoPt)(PC[6a]2Mo)(CCHH)	109.3950	0.014	2	109.3950	0.000	2	108.6951	0.161	20	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	P-4:S-4:C-4:	C(CCCH)(NPS)(H)2	H(CCHN)	N(PC[6a]2Co)(SC[6a]CoO)(CCHH)	C(CCCH)(NPS)(H)2	H(CCHN)	N(PC[6a]2Co)(SC[6a]CoO)(CCHH)	108.0990	0.024	2	108.0990	0.001	2	108.0990	0.001	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.8950	0.352	8	108.8950	0.124	8	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	109.2570	0.073	4	109.2570	0.005	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.2473	0.085	4	109.2473	0.007	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9876	0.350	67	108.9876	0.122	67	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	108.2155	0.036	2	108.2155	0.001	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	109.1887	0.104	3	109.1887	0.011	3	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CCHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	108.8050	0.154	6	108.8050	0.024	6	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHI)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCHI)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.2120	0.013	2	109.2120	0.000	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.7877	0.214	4	108.7877	0.046	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CCHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	108.7190	0.038	2	108.7190	0.001	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CCHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CCHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9188	0.058	4	108.9188	0.003	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CC[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.2550	0.087	9	109.2550	0.007	9	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[5a]CC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[5a]CC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.6240	0.007	2	108.6240	0.000	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[5a]C[6a]H)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[5a]C[6a]H)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.1453	0.147	3	109.1453	0.022	3	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9395	0.269	4	108.9395	0.073	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CC[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.6190	0.024	2	109.6190	0.001	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.1365	0.474	2	109.1365	0.225	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]2H)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]2H)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	108.9707	0.022	4	108.9707	0.000	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]CC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[6a]CC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.4735	0.040	4	108.4735	0.002	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.0260	0.062	2	109.0260	0.004	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[6a]CH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.1902	1.151	6	109.1902	1.326	6	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.8965	0.036	2	108.8965	0.001	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(CH3)	109.1668	0.156	8	109.1668	0.024	8	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CC[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.5812	0.051	4	108.5812	0.003	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CClHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CClHH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9593	0.125	3	108.9593	0.016	3	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CH3)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CH3)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.3321	0.420	8	108.3321	0.176	8	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCCH)(CCHH)	108.7660	0.000	1	108.7660	0.000	1	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CHHN)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9626	0.408	26	108.9626	0.167	26	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.0659	0.571	35	109.0659	0.326	35	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(CHHO)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	108.9340	0.007	2	108.9340	0.000	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CHHS)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CHHS)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.2127	0.333	9	109.2127	0.111	9	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9775	0.015	2	108.9775	0.000	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CN[5]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	108.8739	0.276	12	108.8739	0.076	12	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CN[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CN[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.1655	0.079	4	109.1655	0.006	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CN[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(CN[5a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.3095	0.015	2	109.3095	0.000	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CN[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CN[6a]HH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.9847	0.416	4	108.9847	0.173	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CNiCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CNiCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	108.5030	0.013	2	108.5030	0.000	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CPtCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CPtCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	110.2345	0.118	2	110.2345	0.014	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CPtCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(CPtCC)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	110.7690	1.130	2	110.7690	1.277	2	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(CPtCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	C(CPtCH)(NCS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)2	109.9070	0.737	4	109.9070	0.543	4	109.0154	0.228	276	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:C-4:Ga-4:	C(CHHN)(NGaS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(GaN3)	C(CHHN)(NGaS)(H)2	H(CCHN)	N(SC[6a]OO)(CCHH)(GaN3)	109.6145	0.006	2	109.6145	0.000	2	109.6145	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(CCHH)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	C(CCHH)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	109.5200	0.901	4	109.5200	0.811	4	108.3432	4.281	6	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(CC[6a]HS)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	C(CC[6a]HS)(NSS)(H)2	H(CCHN)	N(SC[6a]OO)2(CCHH)	105.9895	1.534	2	105.9895	2.352	2	108.3432	4.281	6	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(CHHN)(NSiC)(H)2	H(CCHN)	N(SiC[5]CC)(CCHH)(CH3)	C(CHHN)(NSiC)(H)2	H(CCHN)	N(SiC[5]CC)(CCHH)(CH3)	108.7785	0.047	2	108.7785	0.002	2	108.5807	0.120	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(CHHN)(NSiC)(H)2	H(CCHN)	N(SiC[6a]CN)(CCCH)(CCHH)	C(CHHN)(NSiC)(H)2	H(CCHN)	N(SiC[6a]CN)(CCCH)(CCHH)	108.2585	0.037	4	108.2585	0.001	4	108.5807	0.120	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Si-4:C-4:C-4:	C(CHHP)(NSiC)(H)2	H(CCHN)	N(SiCCN)(CCHH)2	C(CHHP)(NSiC)(H)2	H(CCHN)	N(SiCCN)(CCHH)2	108.8783	0.314	3	108.8783	0.098	3	108.5807	0.120	9	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C-4:N-3:H-1:H-1:	C-4:	Si-4:C-4:Si-4:	C(CHHN)(NSi2)(H)2	H(CCHN)	N(SiC[6a]NN)(CCHH)(SiC3)	C(CHHN)(NSi2)(H)2	H(CCHN)	N(SiC[6a]NN)(CCHH)(SiC3)	109.5058	0.053	4	109.5058	0.003	4	109.5058	0.003	4	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[3]C[3]2H)(NCC)(H)2	H(CC[3]HN)	N(CC[3]HH)(CH3)2	C(C[3]C[3]2H)(NCC)(H)2	H(CC[3]HN)	N(CC[3]HH)(CH3)2	108.5468	0.064	4	108.5468	0.004	4	108.7282	0.168	5	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[3]C[3]2H)(NCC)(H)2	H(CC[3]HN)	N(CC[6a]HH)2(CC[3]HH)	C(C[3]C[3]2H)(NCC)(H)2	H(CC[3]HN)	N(CC[6a]HH)2(CC[3]HH)	109.4540	0.000	1	109.4540	0.000	1	108.7282	0.168	5	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[3]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[3]C[3]O[3]H)(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	C(C[3]C[3]O[3]H)(NCS)(H)2	H(CC[3]HN)	N(SC[6a]OO)(CC[3]HH)(CCHH)	109.6595	0.067	2	109.6595	0.005	2	109.6595	0.005	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[3x6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[3x6]C[6,6]3)(NCC)(H)2	H(CC[3x6]HN)	N(CC[3x6]HH)(CN[5]HH)2	C(C[3x6]C[6,6]3)(NCC)(H)2	H(CC[3x6]HN)	N(CC[3x6]HH)(CN[5]HH)2	108.5950	0.031	2	108.5950	0.001	2	108.5950	0.001	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[4]-4:N-3:H-1:H-1:	C-4:	C[5]-4:C-4:C-4:	C(C[4]C[4]2H)(NC[5]C)(H)2	H(CC[4]HN)	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C(C[4]C[4]2H)(NC[5]C)(H)2	H(CC[4]HN)	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	109.0920	0.008	2	109.0920	0.000	2	109.0920	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(C[5,5,6]C[5,5]C[5,6]2)(NCC)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	109.6125	2.734	4	109.6125	7.474	4	109.6125	7.474	4	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5,5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(NCS)(H)2	H(CC[5,5,6]HN)	N(CC[5,5,6]HH)(SC[6a]OO)(CCHH)	109.0787	0.288	7	109.0787	0.083	7	109.0787	0.083	7	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5,6]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	C(C[5,6]C[5,6]C[5]C[6])(NCS)(H)2	H(CC[5,6]HN)	N(CC[5,6]HH)(SC[6a]OO)(CCHH)	109.3607	0.070	4	109.3607	0.005	4	109.3607	0.005	4	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5,6]C[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	108.8060	0.035	4	108.8060	0.001	4	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCCH)2	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCCH)2	109.2215	0.021	2	109.2215	0.000	2	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	109.0978	0.499	10	109.0978	0.249	10	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	109.1428	1.120	85	109.1428	1.253	85	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CCHH)	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)2(CCHH)	108.7837	0.479	19	108.7837	0.229	19	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)2	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)(CC[5]HH)2	108.8800	0.007	3	108.8800	0.000	3	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]2Fe)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	108.5482	0.446	6	108.5482	0.199	6	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Ru)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	C(C[5]C[5]2Ru)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	109.0677	0.420	4	109.0677	0.177	4	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	108.7458	0.183	4	108.7458	0.034	4	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]O[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	108.9730	0.013	4	108.9730	0.000	4	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]O)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	C(C[5]C[5]O[5]O)(NCC)(H)2	H(CC[5]HN)	N(CC[6a]HH)2(CC[5]HH)	110.9645	2.237	2	110.9645	5.002	2	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]S[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	C(C[5]C[5]S[5]H)(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CH3)2	109.3945	0.006	2	109.3945	0.000	2	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	C(C[5]N[5,5]C[6a]C[5])(NCC)(H)2	H(CC[5]HN)	N(CC[5]HH)(CCHH)2	109.2362	0.045	4	109.2362	0.002	4	109.0699	0.881	149	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C-4:S-4:C-4:	C(C[5]C[5]2H)(NCS)(H)2	H(CC[5]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	C(C[5]C[5]2H)(NCS)(H)2	H(CC[5]HN)	N(CC[6a]HH)(SC[6a]OO)(CC[5]HH)	109.2170	0.016	2	109.2170	0.000	2	109.2170	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[5]C[5]2Fe)(NC[6]C)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NC[6]C)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[5]HH)(CH3)	109.0470	0.000	1	109.0470	0.000	1	108.9114	0.007	5	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	C[6]-4:C-4:C-4:	C(C[5]C[5]2Fe)(NC[6]C)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CC[5]HH)	C(C[5]C[5]2Fe)(NC[6]C)(H)2	H(CC[5]HN)	N(C[6]C[6]2H)(CC[6a]HH)(CC[5]HH)	108.8775	0.046	4	108.8775	0.002	4	108.9114	0.007	5	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	P[6]-4:C-4:C-4:	C(C[5]C[5]2Fe)(NP[6]C)(H)2	H(CC[5]HN)	N(P[6]N[6]2N)(CC[5]HH)(CCHH)	C(C[5]C[5]2Fe)(NP[6]C)(H)2	H(CC[5]HN)	N(P[6]N[6]2N)(CC[5]HH)(CCHH)	108.9321	0.240	8	108.9321	0.057	8	108.9321	0.057	8	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5,5]C[5]C)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.9660	0.036	4	109.9660	0.001	4	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5,5]O[5]C)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5,5]O[5]C)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.5370	0.000	1	109.5370	0.000	1	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5]2C)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2C)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.3020	0.233	6	109.3020	0.054	6	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CH3)	C(C[5]C[5]2Fe)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CH3)	109.3595	0.040	2	109.3595	0.002	2	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5]2H)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]2H)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.4053	0.018	3	109.4053	0.000	3	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5]N[5]H)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	109.1540	0.042	3	109.1540	0.002	3	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[5]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	C(C[5]C[6a]C[5]N[5])(NCS)(H)2	H(CC[5]HN)	N(SC[6a]OO)(CC[5]HH)(CCHH)	108.4640	0.041	2	108.4640	0.002	2	109.3590	0.177	21	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(CH3)	108.8185	2.814	2	108.8185	7.916	2	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6,6a]2C[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	C(C[6]C[6,6a]2C[6])(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	106.7910	0.330	2	106.7910	0.109	2	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CH3)2	108.8640	0.273	6	108.8640	0.075	6	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)3	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)3	108.7788	0.058	5	108.7788	0.003	5	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]2H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)2(CC[6]HH)	108.0334	1.311	10	108.0334	1.720	10	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6]C)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6]C)(NCC)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)2	108.7481	0.280	7	108.7481	0.078	7	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]O[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]O[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)2	108.9565	0.005	2	108.9565	0.000	2	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]O[6]O)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]O[6]O)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)2(CC[6]HH)	109.8930	1.223	4	109.8930	1.496	4	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]S[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]S[6]H)(NCC)(H)2	H(CC[6]HN)	N(CC[6a]HH)(CC[6]HH)2	109.1290	0.010	2	109.1290	0.000	2	108.6403	1.202	40	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:S-4:	C(C[6]C[6]2H)(NCS)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(SCOO)	C(C[6]C[6]2H)(NCS)(H)2	H(CC[6]HN)	N(CC[6]HH)(CCHH)(SCOO)	108.9695	0.008	2	108.9695	0.000	2	108.9695	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:C-4:C-4:	C(C[6]C[6]2H)(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2H)(NCS)(H)2	H(CC[6]HN)	N(SC[6a]OO)(CC[6]HH)(CCHH)	108.7420	0.007	2	108.7420	0.000	2	108.7420	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C-4:	S-4:S-4:C-4:	C(C[6]C[6,6a]C[6]C)(NSS)(H)2	H(CC[6]HN)	N(SC[6a]OO)2(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NSS)(H)2	H(CC[6]HN)	N(SC[6a]OO)2(CC[6]HH)	107.9915	0.008	2	107.9915	0.000	2	107.9915	0.000	2	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NBCC)(NCC)(H)2	H(CHNN)	N(CHHN)(CH3)2	C(NBCC)(NCC)(H)2	H(CHNN)	N(CHHN)(CH3)2	108.8170	0.000	1	108.8170	0.000	1	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCCH)(NCC)(H)2	H(CHNN)	N(CHHN)(CH3)2	C(NCCH)(NCC)(H)2	H(CHNN)	N(CHHN)(CH3)2	109.4770	0.033	2	109.4770	0.001	2	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCoCC)(NCC)(H)2	H(CHNN)	N(CHHN)2(CH3)	C(NCoCC)(NCC)(H)2	H(CHNN)	N(CHHN)2(CH3)	109.8645	4.314	2	109.8645	18.611	2	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCoCH)(NCC)(H)2	H(CHNN)	N(CHHN)3	C(NCoCH)(NCC)(H)2	H(CHNN)	N(CHHN)3	107.2679	4.169	23	107.2679	17.377	23	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCuCC)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	C(NCuCC)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	108.4360	0.110	7	108.4360	0.012	7	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NCuCH)(NCC)(H)2	H(CHNN)	N(CC[6a]CH)(CHHN)2	C(NCuCH)(NCC)(H)2	H(CHNN)	N(CC[6a]CH)(CHHN)2	109.8773	0.075	8	109.8773	0.006	8	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CCCH)(CHHN)2	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CCCH)(CHHN)2	109.7455	0.061	8	109.7455	0.004	8	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CCHH)(CHHN)2	109.1644	1.448	17	109.1644	2.095	17	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CC[6a]CH)(CHHN)2	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CC[6a]CH)(CHHN)2	109.4478	0.548	11	109.4478	0.301	11	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CC[6a]HH)(CHHN)2	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CC[6a]HH)(CHHN)2	108.7624	0.068	16	108.7624	0.005	16	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	N-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CHHN)2(CH3)	C(NNiCH)(NCC)(H)2	H(CHNN)	N(CHHN)2(CH3)	108.6235	0.164	10	108.6235	0.027	10	108.7319	4.992	105	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PCCN)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)(CH3)	C(PCCN)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)(CH3)	108.7097	0.307	3	108.7097	0.094	3	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PCCW)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PCCW)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.4661	0.168	13	109.4661	0.028	13	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PCCW)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PCCW)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.9886	0.301	12	108.9886	0.091	12	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[5]2O)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[5]2O)(NCC)(H)2	H(CHNP)	N(CHHP)3	109.2120	0.049	2	109.2120	0.002	2	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[5]2W)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[5]2W)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.9320	0.402	4	108.9320	0.162	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]2H)(CHHP)2	C(PC[6]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]2H)(CHHP)2	109.2062	0.212	13	109.2062	0.045	13	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.0331	0.328	33	109.0331	0.108	33	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6]NiC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CC3)	C(PC[6]NiC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CC3)	108.6859	0.287	21	108.6859	0.082	21	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Au)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]2Au)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	108.9282	0.982	4	108.9282	0.964	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Co)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)2(CHHP)	C(PC[6a]2Co)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)2(CHHP)	108.2200	0.567	5	108.2200	0.322	5	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Co)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[6a]2Co)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.6454	0.194	7	108.6454	0.038	7	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Fe)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]2Fe)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	108.9125	0.364	24	108.9125	0.132	24	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Fe)(NCC)(H)2	H(CHNP)	N(CHHP)(CHHS)(CH3)	C(PC[6a]2Fe)(NCC)(H)2	H(CHNP)	N(CHHP)(CHHS)(CH3)	108.3940	0.031	2	108.3940	0.001	2	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Fe)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2Fe)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.5360	0.734	7	108.5360	0.539	7	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Mo)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]2Mo)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	108.6287	0.349	7	108.6287	0.122	7	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Mo)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2Mo)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.8208	0.381	6	108.8208	0.145	6	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Mo)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[6a]2Mo)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.2873	0.271	9	108.2873	0.074	9	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	109.6017	0.930	4	109.6017	0.865	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	109.3508	0.290	4	109.3508	0.084	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.9577	0.724	12	108.9577	0.524	12	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[6a]2Ni)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.3435	0.131	4	108.3435	0.017	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2O)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]2O)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	110.3299	2.945	7	110.3299	8.674	7	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Pd)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]2Pd)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	109.1420	0.046	4	109.1420	0.002	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Pd)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2Pd)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	109.4835	0.874	4	109.4835	0.764	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Rh)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2Rh)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	109.3085	0.691	8	109.3085	0.477	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2Ru)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[6a]2Ru)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.5020	0.378	17	108.5020	0.143	17	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2S)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2S)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.2650	0.309	4	108.2650	0.095	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2W)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]2W)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.4091	0.336	8	108.4091	0.113	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2W)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PC[6a]2W)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.2251	0.269	16	108.2251	0.072	16	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]CrC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]CrC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	108.5857	0.519	44	108.5857	0.269	44	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]CuC)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	C(PC[6a]CuC)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	108.9820	0.192	4	108.9820	0.037	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]Fe2)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]Fe2)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	108.7180	0.052	4	108.7180	0.003	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]FeC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]FeC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.1130	0.273	31	109.1130	0.074	31	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]MnC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]MnC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.0853	0.470	8	109.0853	0.221	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]MoC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]MoC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.2097	0.342	8	109.2097	0.117	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CCHH)(CHHP)2	111.9279	2.331	8	111.9279	5.434	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]2H)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]2H)(CHHP)2	109.2218	0.125	4	109.2218	0.016	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]CH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]CH)(CHHP)2	109.3359	0.971	7	109.3359	0.943	7	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.1286	0.500	27	109.1286	0.250	27	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PC[6a]NiC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	109.0923	0.195	8	109.0923	0.038	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]OO)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	C(PC[6a]OO)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	109.1214	0.334	8	109.1214	0.111	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]PdC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]PdC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.2455	0.659	16	109.2455	0.434	16	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]RhC)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	C(PC[6a]RhC)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	112.0620	0.430	2	112.0620	0.185	2	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]RhC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]RhC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	108.8974	0.665	14	108.8974	0.442	14	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]RuC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PC[6a]RuC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.1143	0.393	22	109.1143	0.154	22	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PCoCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PCoCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	108.8259	0.807	8	108.8259	0.652	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PCrCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PCrCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.3759	0.218	9	109.3759	0.048	9	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.3309	0.196	15	109.3309	0.038	15	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CFeHP)(CHHP)(CH3)	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CFeHP)(CHHP)(CH3)	110.3388	0.059	4	110.3388	0.003	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	108.9675	0.358	47	108.9675	0.128	47	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PFeCC)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.3006	0.230	31	108.3006	0.053	31	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PMoCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PMoCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.1333	0.360	27	109.1333	0.130	27	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PMoCC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PMoCC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	109.6021	2.807	18	109.6021	7.879	18	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CCCH)(CHHP)2	110.1646	2.017	15	110.1646	4.066	15	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CC[5a]HH)(CHHP)2	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CC[5a]HH)(CHHP)2	109.9180	2.091	8	109.9180	4.374	8	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	108.9703	0.334	12	108.9703	0.111	12	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	C(PNiCC)(NCC)(H)2	H(CHNP)	N(CHHP)2(CH3)	109.5186	2.042	10	109.5186	4.171	10	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PO3)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	C(PO3)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	109.4885	0.026	2	109.4885	0.001	2	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PO3)(NCC)(H)2	H(CHNP)	N(CC[5a]HH)(CHHP)2	C(PO3)(NCC)(H)2	H(CHNP)	N(CC[5a]HH)(CHHP)2	108.4170	1.090	3	108.4170	1.187	3	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PO3)(NCC)(H)2	H(CHNP)	N(CC[6]HH)2(CHHP)	C(PO3)(NCC)(H)2	H(CHNP)	N(CC[6]HH)2(CHHP)	107.9660	0.000	1	107.9660	0.000	1	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PO3)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PO3)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.5703	0.160	7	108.5703	0.026	7	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PRuCC)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	C(PRuCC)(NCC)(H)2	H(CHNP)	N(CCHH)2(CHHP)	108.0172	0.082	6	108.0172	0.007	6	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PRuCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	C(PRuCC)(NCC)(H)2	H(CHNP)	N(CC[6a]HH)(CHHP)2	109.2087	0.292	14	109.2087	0.085	14	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(PRuCC)(NCC)(H)2	H(CHNP)	N(CHHP)3	C(PRuCC)(NCC)(H)2	H(CHNP)	N(CHHP)3	108.3727	0.053	4	108.3727	0.003	4	109.0247	0.949	720	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	P[5]-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(P[5]C[5]2Ru)(NCC)(H)2	H(CP[5]HN)	N(CP[5]HH)3	C(P[5]C[5]2Ru)(NCC)(H)2	H(CP[5]HN)	N(CP[5]HH)3	108.5289	0.486	15	108.5289	0.236	15	108.5289	0.236	15	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	Si-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SiC3)(NCC)(H)2	H(CSiHN)	N(CSiHH)(CH3)2	C(SiC3)(NCC)(H)2	H(CSiHN)	N(CSiHH)(CH3)2	113.3270	1.608	2	113.3270	2.586	2	111.7322	2.360	6	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	Si-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SiC[6a]FF)(NCC)(H)2	H(CSiHN)	N(CSiHH)(CH3)2	C(SiC[6a]FF)(NCC)(H)2	H(CSiHN)	N(CSiHH)(CH3)2	110.3060	0.034	2	110.3060	0.001	2	111.7322	2.360	6	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	4:4:4:	Si-4:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(SiCl2N)(NCC)(H)2	H(CSiHN)	N(CSiHH)(CHHN)(CH3)	C(SiCl2N)(NCC)(H)2	H(CSiHN)	N(CSiHH)(CHHN)(CH3)	111.5635	0.015	2	111.5635	0.000	2	111.7322	2.360	6	109.0321	1.058	7232	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:1:1:	4:	5:4:4:	C-4:N-3:H-1:H-1:	C-4:	B-5:C-4:C-4:	C(CHHP)(NBC)(H)2	H(CCHN)	N(BFeHHN)(CCHH)2	C(CHHP)(NBC)(H)2	H(CCHN)	N(BFeHHN)(CCHH)2	108.9295	0.573	4	108.9295	0.328	4	108.9295	0.328	4	108.9295	0.328	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:1:1:	C[5]-4:N-3:C-2:H-1:	C-4:	C-4:H-1:H-1:	C(C[5]C[5]2Mn)(NHH)(CN)(H)	H(CC[5]CN)	N(CC[5]CH)(H)2	C(C[5]C[5]2Mn)(NHH)(CN)(H)	H(CC[5]CN)	N(CC[5]CH)(H)2	107.0930	0.000	1	107.0930	0.000	1	107.0930	0.000	1	107.0930	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(NCH)(CN)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(NCH)(CN)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.2620	0.000	1	108.2620	0.000	1	108.2620	0.000	1	108.0523	0.650	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:S-3:H-1:	C(CC3)(NHS)(CN)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC3)(NHS)(CN)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.2190	0.000	1	107.2190	0.000	1	108.0223	0.749	7	108.0523	0.650	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:S-3:H-1:	C(CCHH)(NHS)(CC)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CC)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.9850	0.000	1	108.9850	0.000	1	108.0223	0.749	7	108.0523	0.650	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:S-3:H-1:	C(CCHH)(NHS)(CN)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHH)(NHS)(CN)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.5545	0.616	2	108.5545	0.379	2	108.0223	0.749	7	108.0523	0.650	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:3:1:	C-4:N-3:C-2:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]CH)(NHS)(CN)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC[6a]CH)(NHS)(CN)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.6143	0.860	3	107.6143	0.740	3	108.0223	0.749	7	108.0523	0.650	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:4:1:	Si-4:N-3:C-2:H-1:	C-4:	S-4:C-4:H-1:	C(SiC3)(NHS)(CC)(H)	H(CSiCN)	N(SC[6a]OO)(CSiCH)(H)	C(SiC3)(NHS)(CC)(H)	H(CSiCN)	N(SC[6a]OO)(CSiCH)(H)	106.9413	0.362	3	106.9413	0.131	3	106.9413	0.131	3	106.9413	0.131	3	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:4:2:	C[5]-4:N-3:C-2:H-1:	C-4:	C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	H(CC[5]CN)	N(CC[6a]HH)(CC[5]CH)(OH)	C(C[5]C[5]O[5]H)(NCO)(CC)(H)	H(CC[5]CN)	N(CC[6a]HH)(CC[5]CH)(OH)	107.2800	0.000	1	107.2800	0.000	1	107.2800	0.000	1	107.2800	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:4:4:	C-4:N-3:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(NCC)(CN)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CCHN)(NCC)(CN)(H)	H(CCCN)	N(CCCH)(CCHH)2	107.6607	0.604	3	107.6607	0.365	3	107.6607	0.365	3	107.8528	1.524	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:4:4:	C-4:N-3:O-2:H-1:	C-4:	C-4:S-4:C-4:	C(CCHI)(NCS)(OC)(H)	H(CCNO)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	C(CCHI)(NCS)(OC)(H)	H(CCNO)	N(CC[6a]HH)(SC[6a]OO)(CCHO)	109.7360	0.000	1	109.7360	0.000	1	109.7360	0.000	1	107.8528	1.524	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:2:1:	4:	4:4:4:	C[5]-4:N-3:C-2:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(NCC)(CN)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(NCC)(CN)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(CH3)	106.5460	0.000	1	106.5460	0.000	1	106.5460	0.000	1	107.8528	1.524	5	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	95.1198	0.000	2	95.1198	0.000	2	101.4879	54.072	4	101.4879	54.072	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[3]O)(CCCH)(H)	107.9010	0.000	1	107.9010	0.000	1	101.4879	54.072	4	101.4879	54.072	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	3:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)(CCH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	C(CH3)(CCH)(NCH)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(H)	107.8110	0.000	1	107.8110	0.000	1	101.4879	54.072	4	101.4879	54.072	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	3:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-3:C-4:N-3:	C(CC3)(COO)(NCN)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(NCH)	C(CC3)(COO)(NCN)(H)	H(CCCN)	N(CC[6a]O)(CCCH)(NCH)	106.0975	0.387	2	106.0975	0.150	2	106.0975	0.150	2	106.0975	0.150	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCCH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCCH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.3777	0.740	8	108.3777	0.548	8	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCHH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCHH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	107.2720	0.000	1	107.2720	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[5a]HH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[5a]HH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	105.0940	0.000	1	105.0940	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]2H)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]2H)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	110.1080	0.000	1	110.1080	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]CO)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]CO)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	116.8170	0.000	1	116.8170	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HH)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.7424	0.761	18	108.7424	0.580	18	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HH)(CN[5,6]O)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	107.5200	0.000	1	107.5200	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HH)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.6860	0.307	3	108.6860	0.094	3	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HO)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HO)(COO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	107.4780	0.000	1	107.4780	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CH3)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CH3)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.5812	2.686	6	108.5812	7.213	6	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CHHS)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CHHS)(CNO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	108.1010	0.000	1	108.1010	0.000	1	108.6743	3.342	42	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:1:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(H)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(H)2	109.1940	0.000	1	109.1940	0.000	1	109.1940	0.000	1	108.6864	3.269	43	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.3160	0.000	1	107.3160	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.3380	0.000	1	109.3380	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.6850	2.316	2	106.6850	5.366	2	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.2430	0.000	1	108.2430	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.5630	0.000	1	107.5630	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	109.2100	0.000	1	109.2100	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	106.3500	0.000	1	106.3500	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.7235	0.013	2	108.7235	0.000	2	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.0460	0.000	1	108.0460	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.1660	0.000	1	108.1660	0.000	1	107.9207	1.502	12	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CC[5a]C[6a]H)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	108.9100	0.000	1	108.9100	0.000	1	108.8510	0.865	3	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CC[6a]ClH)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CC[6a]ClH)(COO)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	107.8930	0.000	1	107.8930	0.000	1	108.8510	0.865	3	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CH3)(CCH)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CH3)(CCH)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	109.7500	0.000	1	109.7500	0.000	1	108.8510	0.865	3	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC3)(CCH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC3)(CCH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.7340	0.000	1	108.7340	0.000	1	107.9276	0.623	7	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC3)(CHN)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC3)(CHN)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.5155	0.692	2	107.5155	0.479	2	107.9276	0.623	7	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC3)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC3)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.5057	0.208	3	107.5057	0.043	3	107.9276	0.623	7	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CF3)(CCH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CF3)(CCH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	109.2110	0.000	1	109.2110	0.000	1	107.9276	0.623	7	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[4]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[4]N)	N(CC[6a]C[4]H)(C[6a]C[6a]2)(H)	C(C[4]C[4]O[4]H)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[4]N)	N(CC[6a]C[4]H)(C[6a]C[6a]2)(H)	107.3005	0.028	2	107.3005	0.001	2	107.3005	0.001	2	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	109.1303	0.737	3	109.1303	0.543	3	109.1303	0.543	3	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(COO)(H)	107.4580	0.000	1	107.4580	0.000	1	107.4580	0.000	1	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C[6a]-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(C[6a]C[6a]2)(H)	107.3960	0.000	1	107.3960	0.000	1	107.3960	0.000	1	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	107.5875	0.128	2	107.5875	0.016	2	107.8392	1.727	4	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	109.6580	0.000	1	109.6580	0.000	1	107.8392	1.727	4	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SCO)(H)	106.5240	0.000	1	106.5240	0.000	1	107.8392	1.727	4	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	H(CC[6]CN)	N(CC[6]CH)(CNO)(H)	106.7815	0.394	2	106.7815	0.155	2	106.7815	0.155	2	107.9675	1.153	35	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:3:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-3:C-3:	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(COO)2	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(COO)2	106.1050	0.000	1	106.1050	0.000	1	106.1050	0.000	1	106.1050	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5a]C[6a]H)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[5a]C[6a]H)(CCCH)(H)	107.6770	0.000	1	107.6770	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	108.7440	0.000	1	108.7440	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCCH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	107.4438	0.952	5	107.4438	0.906	5	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	109.9520	0.000	1	109.9520	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CCCH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	108.5540	0.000	1	108.5540	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	108.7440	0.000	1	108.7440	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	108.8040	0.000	1	108.8040	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCHH)(CHH)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	105.7860	0.000	1	105.7860	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	108.5425	0.105	2	108.5425	0.011	2	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CCHH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	108.5335	1.406	2	108.5335	1.978	2	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	108.1350	0.000	1	108.1350	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5a]CC)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CH3)(H)	C(CC[5a]CC)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)(CH3)(H)	107.9520	0.000	1	107.9520	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	C(CC[5a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	108.9735	0.894	2	108.9735	0.800	2	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	109.1990	0.000	1	109.1990	0.000	1	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	C(CC[6a]HH)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	109.8615	0.670	14	109.8615	0.449	14	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]HH)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[5]HH)(CCCH)(H)	108.7250	0.707	2	108.7250	0.500	2	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CC[6a]HH)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	109.1933	0.552	4	109.1933	0.304	4	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	108.7572	0.319	4	108.7572	0.102	4	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CH3)(CNO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	108.1660	0.055	2	108.1660	0.003	2	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	C(CH3)(COO)(NCH)(H)	H(CCCN)	N(CC[6a]3)(CCCH)(H)	108.6697	0.987	3	108.6697	0.974	3	108.8504	1.136	50	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)(COO)(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	C(CH3)(COO)(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	107.9055	1.126	2	107.9055	1.269	2	107.9055	1.269	2	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCCH)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SNOO)(H)	C(CCCH)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SNOO)(H)	109.2027	1.456	3	109.2027	2.120	3	108.0593	11.128	11	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	105.6600	6.150	3	105.6600	37.828	3	108.0593	11.128	11	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCHH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CCHH)(COO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	106.5410	0.000	1	106.5410	0.000	1	108.0593	11.128	11	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CC[6a]HH)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	109.6535	0.776	2	109.6535	0.602	2	108.0593	11.128	11	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CH3)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SNOO)(H)	C(CH3)(CNO)(NHS)(H)	H(CCCN)	N(CCCH)(SNOO)(H)	109.1080	0.018	2	109.1080	0.000	2	108.0593	11.128	11	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CCHH)(COO)(NHP)(H)	H(CCCN)	N(PRhOO)(CCCH)(H)	C(CCHH)(COO)(NHP)(H)	H(CCCN)	N(PRhOO)(CCCH)(H)	107.4755	0.575	2	107.4755	0.330	2	107.4755	0.330	2	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CBr3)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CBr3)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.6420	0.000	1	107.6420	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CBrCH)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CBrCH)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.7660	0.000	1	106.7660	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.6205	0.381	2	108.6205	0.145	2	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.4030	0.403	6	108.4030	0.162	6	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCO)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.6868	0.216	4	108.6868	0.047	4	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.6040	0.055	2	108.6040	0.003	2	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	105.0470	0.000	1	105.0470	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.4052	0.479	13	108.4052	0.230	13	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHO)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.0497	0.012	3	108.0497	0.000	3	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5]HH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[5]HH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	109.7920	0.000	1	109.7920	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5a]CH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]CH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.4720	0.000	1	108.4720	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5a]HH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.6600	0.000	1	108.6600	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.6080	0.000	1	108.6080	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.6893	2.387	6	107.6893	5.700	6	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CC[6a]O)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	109.1100	0.000	1	109.1100	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CClCH)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.7090	0.000	1	107.7090	0.000	1	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CH3)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(CNO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.4000	0.971	4	108.4000	0.942	4	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CH3)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CH3)(COO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.5028	0.440	6	108.5028	0.194	6	108.2835	1.054	55	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C-4:C[6a]-3:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PN3)(H)	C(CC[6a]N[5]H)(C[6a]C[6a]2)(NHP)(H)	H(CC[6a]CN)	N(CC[6a]CH)(PN3)(H)	107.7165	1.545	4	107.7165	2.386	4	107.7165	2.386	4	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[3]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CCCH)(H)	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(NCH)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CCCH)(H)	107.8080	0.000	1	107.8080	0.000	1	107.8080	0.000	1	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[3]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(SC[6a]OO)(H)	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(SC[6a]OO)(H)	108.2170	0.000	1	108.2170	0.000	1	108.2170	0.000	1	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2H)(CCC)(NCH)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]2H)(CCC)(NCH)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(H)	110.1910	0.000	1	110.1910	0.000	1	108.8275	3.718	2	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	H(CC[5]CN)	N(CC[6a]2H)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	H(CC[5]CN)	N(CC[6a]2H)(CC[5]CH)(H)	107.4640	0.000	1	107.4640	0.000	1	108.8275	3.718	2	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	106.8920	0.000	1	106.8920	0.000	1	107.5768	0.517	4	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	107.2210	0.000	1	107.2210	0.000	1	107.5768	0.517	4	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)(H)	108.0970	0.643	2	108.0970	0.414	2	107.5768	0.517	4	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(SNOO)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	H(CC[6,6]C[6a]N)	N(CC[6,6]C[6a]H)(SNOO)(H)	108.2760	0.000	1	108.2760	0.000	1	108.2760	0.000	1	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:1:	C[6]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	H(CC[6a]C[6]N)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	107.0007	0.356	3	107.0007	0.127	3	107.0007	0.127	3	108.3945	1.953	136	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:2:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CCCH)(CCH)(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCH)(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	107.5400	0.000	1	107.5400	0.000	1	107.5400	0.000	1	107.5400	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:N-3:	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CCCH)(CCHH)(NCH)	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CCCH)(CCHH)(NCH)	106.5525	1.389	2	106.5525	1.931	2	107.3503	2.875	3	107.2173	1.424	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:N-3:	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(NCH)	C(CH3)(CNO)(NCN)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(NCH)	108.9460	0.000	1	108.9460	0.000	1	107.3503	2.875	3	107.2173	1.424	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(CCCH)(CNO)(NCS)(H)	H(CCCN)	N(CCCH)(CH3)(SCO)	C(CCCH)(CNO)(NCS)(H)	H(CCCN)	N(CCCH)(CH3)(SCO)	107.5390	0.151	2	107.5390	0.023	2	107.0843	0.632	3	107.2173	1.424	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:3:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(CC[6a]HH)(CNO)(NCS)(H)	H(CCCN)	N(CCCH)(CH3)(SCO)	C(CC[6a]HH)(CNO)(NCS)(H)	H(CCCN)	N(CCCH)(CH3)(SCO)	106.1750	0.000	1	106.1750	0.000	1	107.0843	0.632	3	107.2173	1.424	6	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCCH)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	108.9217	1.052	3	108.9217	1.107	3	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	C(CCCH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	105.1127	0.935	3	105.1127	0.875	3	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CCCH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	107.7060	0.000	2	107.7060	0.000	2	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCO)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCCO)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.6800	0.000	1	106.6800	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.3747	0.569	3	106.3747	0.324	3	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CCHH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	102.7285	0.977	2	102.7285	0.954	2	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(CCH)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CCHN)(CCH)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	106.6920	0.000	1	106.6920	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCHO)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	104.5090	0.000	1	104.5090	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CH3)	C(CC[6a]CH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CH3)	107.0850	0.130	2	107.0850	0.017	2	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]CH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	107.6800	0.000	1	107.6800	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]CH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]CH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	108.0113	0.091	3	108.0113	0.008	3	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]FH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	108.2810	0.661	4	108.2810	0.437	4	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]FH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]FH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.9230	0.000	1	106.9230	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CCO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.2250	0.000	1	106.2250	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	108.8690	0.000	1	108.8690	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	C(CC[6a]HH)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	106.2586	1.007	5	106.2586	1.015	5	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	105.2410	0.000	1	105.2410	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	107.1185	0.589	4	107.1185	0.347	4	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HN)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HN)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	105.3990	0.000	1	105.3990	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	107.0900	0.000	1	107.0900	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	C(CH3)(CNO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	106.7280	0.153	2	106.7280	0.023	2	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CH3)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	108.5250	0.000	1	108.5250	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CH3)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	108.4850	0.000	1	108.4850	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CH3)(COO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.5570	0.000	1	106.5570	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	C(CHHO)(CCH)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	106.7610	0.000	2	106.7610	0.000	2	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CHHO)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	108.7269	12.410	2	108.7269	154.003	2	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHHS)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CHHS)(COO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	107.3070	0.000	1	107.3070	0.000	1	106.9374	5.328	51	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:C-4:S-4:	C(CC[6a]HH)(COO)(NCS)(H)	H(CCCN)	N(CCCH)(CCHH)(SCOO)	C(CC[6a]HH)(COO)(NCS)(H)	H(CCCN)	N(CCCH)(CCHH)(SCOO)	107.3060	0.000	1	107.3060	0.000	1	107.3060	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(CCCH)(COO)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CCCH)(COO)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	106.4280	0.000	1	106.4280	0.000	1	106.4280	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)(CHH)(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	C(CH3)(CHH)(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	109.7890	0.000	1	109.7890	0.000	1	109.7890	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)(COO)(NPP)(H)	H(CCCN)	N(PC[6a]2O)2(CCCH)	C(CH3)(COO)(NPP)(H)	H(CCCN)	N(PC[6a]2O)2(CCCH)	106.0110	0.000	1	106.0110	0.000	1	106.0110	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CCHH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCHH)(COO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	106.1960	0.860	4	106.1960	0.739	4	106.2806	0.590	5	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:C-3:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HH)(CNO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HH)(CNO)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	106.6190	0.000	1	106.6190	0.000	1	106.2806	0.590	5	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C-4:N-3:C-3:H-1:	C-4:	C[5]-4:S-4:C-4:	C(CC[5a]HH)(NC[5]S)(COO)(H)	H(CCCN)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C(CC[5a]HH)(NC[5]S)(COO)(H)	H(CCCN)	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	105.1540	0.000	1	105.1540	0.000	1	105.1540	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C[3]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CC[6a]HH)2	C(C[3]B[5]C[3]2)(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]C[3]N)	N(CC[6a]C[3]H)(CC[6a]HH)2	106.0850	0.000	1	106.0850	0.000	1	106.0850	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	H(CC[5]CN)	N(CC[6a]HH)2(CC[5]CH)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	H(CC[5]CN)	N(CC[6a]HH)2(CC[5]CH)	106.7290	0.000	1	106.7290	0.000	1	105.6970	0.802	3	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C[5]-4:C-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	105.1810	0.082	2	105.1810	0.007	2	105.6970	0.802	3	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CH3)2	C(C[5]C[5]2Fe)(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CH3)2	106.0680	0.372	3	106.0680	0.138	3	105.9398	0.158	4	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]HH)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(CC[6a]HH)2	105.5550	0.000	1	105.5550	0.000	1	105.9398	0.158	4	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:3:1:	4:	4:4:4:	C[5]-4:C[6a]-3:N-3:H-1:	C-4:	C-4:S-4:S-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	H(CC[6a]C[5]N)	N(CC[6a]C[5]H)(SC[6a]OO)2	106.1500	0.000	1	106.1500	0.000	1	106.1500	0.000	1	106.7569	4.250	70	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:4:1:	4:	3:4:1:	C-4:N-3:P-4:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(CCNP)	N(C[6a]C[6a]2)(CCHP)(H)	C(CC[6a]HH)(NC[6a]H)(PO3)(H)	H(CCNP)	N(C[6a]C[6a]2)(CCHP)(H)	108.3660	0.000	1	108.3660	0.000	1	108.3660	0.000	1	108.3660	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:4:1:	4:	3:4:4:	C[5]-4:N-3:C-4:H-1:	C-4:	C[5a]-3:C-4:C-4:	C(C[5]C[5]2Fe)(NC[5a]C)(CH3)(H)	H(CC[5]CN)	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(NC[5a]C)(CH3)(H)	H(CC[5]CN)	N(C[5a]N[5a]2)(CC[5]CH)(CH3)	107.3880	0.000	1	107.3880	0.000	1	107.3880	0.000	1	107.3880	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:3:4:1:	4:	4:4:1:	C-4:N-3:C-4:H-1:	C-4:	C[6]-4:C-4:H-1:	C(CC[6a]CH)(NC[6]H)(CH3)(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	C(CC[6a]CH)(NC[6]H)(CH3)(H)	H(CCCN)	N(C[6]C[6]2H)(CCCH)(H)	112.7370	0.000	1	112.7370	0.000	1	112.7370	0.000	1	112.7370	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	2:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-2:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[6])(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[6])(CCCH)2	106.2765	0.651	2	106.2765	0.424	2	106.2765	0.424	2	106.2765	0.424	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:3:4:	C-4:C-4:N-3:H-1:	C-4:	N-3:C-3:C-4:	C(CH3)2(NCN)(H)	H(CCCN)	N(NC[6a]Fe)(CC[6a]N)(CCCH)	C(CH3)2(NCN)(H)	H(CCCN)	N(NC[6a]Fe)(CC[6a]N)(CCCH)	107.8180	0.000	1	107.8180	0.000	1	107.8180	0.000	1	107.4640	0.251	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:3:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:P-3:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2)(PC[6a]N)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2)(PC[6a]N)(CCCH)	107.1100	0.000	1	107.1100	0.000	1	107.1100	0.000	1	107.4640	0.251	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[3x3,3x5,12x6]N)(CCCH)(H)	108.7860	0.000	1	108.7860	0.000	1	108.4826	0.101	8	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(H)	108.7457	0.215	3	108.7457	0.046	3	108.4826	0.101	8	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CN[5a]N)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CN[5a]N)(CCCH)(H)	108.2095	0.082	4	108.2095	0.007	4	108.4826	0.101	8	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-3:C-4:H-1:	C(CCCH)2(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	C(CCCH)2(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	106.8910	0.000	1	106.8910	0.000	1	107.2762	0.345	6	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-3:C-4:H-1:	C(CCHS)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	C(CCHS)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	106.8640	0.000	1	106.8640	0.000	1	107.2762	0.345	6	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-3:C-4:H-1:	C(CC[6a]CH)(CSiHH)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	C(CC[6a]CH)(CSiHH)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	106.6210	0.000	1	106.6210	0.000	1	107.2762	0.345	6	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-3:C-4:H-1:	C(CClCC)(CCHO)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	C(CClCC)(CCHO)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	107.5635	0.203	2	107.5635	0.041	2	107.2762	0.345	6	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-3:C-4:H-1:	C(CSiHH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	C(CSiHH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]O)(CCCH)(H)	108.1540	0.000	1	108.1540	0.000	1	107.2762	0.345	6	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C[5]-4:C[6]-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	H(CC[5]C[6]N)	N(C[6a]C[6a]2)(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	H(CC[5]C[6]N)	N(C[6a]C[6a]2)(CC[5]C[6]H)(H)	109.2030	0.000	1	109.2030	0.000	1	109.2030	0.000	1	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	C[6]-4:P-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2Cr)(PC[6a]2Rh)(NC[6a]H)(H)	H(CC[6]NP)	N(C[6a]C[6a]2)(CC[6]HP)(H)	C(C[6]C[6]2Cr)(PC[6a]2Rh)(NC[6a]H)(H)	H(CC[6]NP)	N(C[6a]C[6a]2)(CC[6]HP)(H)	108.5760	0.000	1	108.5760	0.000	1	108.5760	0.000	1	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:1:	P-4:P-4:N-3:H-1:	C-4:	C[6a]-3:C-4:H-1:	C(PC[6a]2O)2(NC[6a]H)(H)	H(CNPP)	N(C[6a]C[6a]2)(CHPP)(H)	C(PC[6a]2O)2(NC[6a]H)(H)	H(CNPP)	N(C[6a]C[6a]2)(CHPP)(H)	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	108.1522	0.656	17	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-3:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(CNO)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]N)(CCCH)(CNO)	106.3660	0.000	1	106.3660	0.000	1	106.3660	0.000	1	106.3660	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-3:C-4:C-4:	C(CC[6a]HH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]H)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]H)(CCCH)(CH3)	108.0880	0.000	2	108.0880	0.000	2	108.0880	0.000	2	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[3x3,4,3x5,14x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[3x3,4,3x5,14x6]C[5])(CCCH)2	106.4288	0.515	4	106.4288	0.266	4	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5,6]C)(CCCH)(CCHH)	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5,6]C)(CCCH)(CCHH)	106.6800	0.000	1	106.6800	0.000	1	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]Cl)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]Cl)(CCCH)2	106.9670	0.034	2	106.9670	0.001	2	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]V)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5]V)(CCCH)2	106.9625	0.449	2	106.9625	0.202	2	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5x3,5x5,20x6]C[5])(CCCH)2	106.5795	0.329	2	106.5795	0.108	2	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6]N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6]N)(CCCH)2	106.0823	0.890	4	106.0823	0.791	4	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PClCo)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PClCo)(CCCH)2	107.0130	0.040	2	107.0130	0.002	2	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PP[3]N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PP[3]N)(CCCH)2	106.8987	0.100	3	106.8987	0.010	3	106.6232	0.307	20	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	3:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-3:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]N[5])(PC[6a]2Pd)(CCCH)	108.2990	0.000	1	108.2990	0.000	1	108.2990	0.000	1	106.8234	0.546	23	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCCH)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCCH)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	111.0430	0.000	1	111.0430	0.000	1	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCFH)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCFH)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	106.4110	0.000	1	106.4110	0.000	1	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCHH)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCHH)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	106.2813	4.218	8	106.2813	17.791	8	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CCHH)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CCHH)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	107.8330	0.000	1	107.8330	0.000	1	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HH)(CCHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HH)(CCHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	107.2770	0.583	2	107.2770	0.339	2	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HH)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HH)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	104.6650	0.000	1	104.6650	0.000	1	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HH)(CSeHH)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HH)(CSeHH)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	109.5000	0.000	1	109.5000	0.000	1	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CC[6a]HO)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CC[6a]HO)(CHHO)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	107.5920	0.000	1	107.5920	0.000	1	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:1:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:H-1:H-1:	C(CHHN)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	C(CHHN)(CH3)(NHH)(H)	H(CCCN)	N(CCCH)(H)2	110.5285	4.239	2	110.5285	17.970	2	107.3836	11.696	18	107.3836	11.696	18	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:2:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:O-2:H-1:	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	H(CCCN)	N(CCCH)(OH)(H)	C(CC[6a]HH)(CC[6]HN)(NHO)(H)	H(CCCN)	N(CCCH)(OH)(H)	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	C(CC3)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNS)(H)	106.6990	0.000	1	106.6990	0.000	1	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.9655	0.657	2	107.9655	0.432	2	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CCHH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	108.8155	0.235	2	108.8155	0.055	2	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CC[6a]CH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	C(CC[6a]CH)(CCHH)(NCH)(H)	H(CCCN)	N(CCCH)(COO)(H)	106.6110	0.000	1	106.6110	0.000	1	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCN)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCN)(H)	108.9300	0.615	2	108.9300	0.378	2	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCO)(H)	108.3475	0.368	2	108.3475	0.136	2	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNN)(H)	108.4592	0.644	13	108.4592	0.414	13	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNP)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CNP)(H)	108.7315	0.156	2	108.7315	0.024	2	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	108.3620	0.000	1	108.3620	0.000	1	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:H-1:	C(CN[5]HH)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	C(CN[5]HH)(CC3)(NCH)(H)	H(CCCN)	N(CCCH)(CNO)(H)	107.0280	0.000	1	107.0280	0.000	1	108.3056	0.588	27	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CCHH)(CF3)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CCHH)(CF3)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	108.3850	0.000	1	108.3850	0.000	1	108.3003	0.772	7	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CCHH)(CH3)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CCHH)(CH3)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	107.6413	0.970	3	107.6413	0.940	3	108.3003	0.772	7	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CCHN)(CHHN)(NHN)(H)	H(CCCN)	N(CCCH)(NOO)(H)	C(CCHN)(CHHN)(NHN)(H)	H(CCCN)	N(CCCH)(NOO)(H)	109.0090	0.000	1	109.0090	0.000	1	108.3003	0.772	7	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CC[6a]CH)(CCCH)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	C(CC[6a]CH)(CCCH)(NHN)(H)	H(CCCN)	N(CCCH)(NCH)(H)	108.5440	0.000	1	108.5440	0.000	1	108.3003	0.772	7	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:N-3:H-1:	C(CHHN)2(NHN)(H)	H(CCCN)	N(CCCH)(NOO)(H)	C(CHHN)2(NHN)(H)	H(CCCN)	N(CCCH)(NOO)(H)	109.2400	0.000	1	109.2400	0.000	1	108.3003	0.772	7	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCCH)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCCH)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	106.8700	0.000	1	106.8700	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCCH)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCCH)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.2310	0.000	1	108.2310	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCCH)(CH3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCCH)(CH3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.4630	0.000	1	107.4630	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCFF)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCFF)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.5770	0.000	1	108.5770	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCFF)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCFF)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.4690	0.000	1	108.4690	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.8090	0.000	1	107.8090	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHH)(CH3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHH)(CH3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.0550	0.000	1	108.0550	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHH)2(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHH)2(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.7370	0.000	1	107.7370	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHN)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHN)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	106.6635	0.182	2	106.6635	0.033	2	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHN)(CFFS)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHN)(CFFS)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.4640	0.066	2	107.4640	0.004	2	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CCHO)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CCHO)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.2420	0.000	1	107.2420	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]CF)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC[6a]CF)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	105.3450	0.000	1	105.3450	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]CH)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC[6a]CH)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	110.2170	0.000	1	110.2170	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CC[6a]HH)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CC[6a]HH)(CCHH)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.2990	0.000	1	108.2990	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CClCC)(CCHO)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CClCC)(CCHO)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	107.3840	0.049	2	107.3840	0.002	2	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(CHHP)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	C(CHHP)(CF3)(NHS)(H)	H(CCCN)	N(CCCH)(SCO)(H)	108.0040	0.000	1	108.0040	0.000	1	107.6495	0.973	19	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]2H)(CF3)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]2H)(CF3)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	106.3200	0.000	1	106.3200	0.000	1	107.4730	0.479	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	107.9910	0.000	1	107.9910	0.000	1	107.4730	0.479	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	107.6020	0.000	1	107.6020	0.000	1	107.4730	0.479	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	108.0220	0.000	1	108.0220	0.000	1	107.4730	0.479	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	H(CC[5]CN)	N(CC[5]CH)(SCO)(H)	107.4300	0.000	1	107.4300	0.000	1	107.4730	0.479	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6]C[6]2H)(CCCH)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	107.3200	0.000	1	107.3200	0.000	1	107.1070	0.114	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6]C[6]2H)(CCFF)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCFF)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	106.7930	0.116	2	106.7930	0.013	2	107.1070	0.114	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	107.0750	0.000	1	107.0750	0.000	1	107.1070	0.114	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCO)(H)	107.5540	0.000	1	107.5540	0.000	1	107.1070	0.114	5	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:1:	Si-4:C-4:N-3:H-1:	C-4:	C-4:S-3:H-1:	C(SiC[6a]CC)(CC3)(NHS)(H)	H(CSiCN)	N(CSiCH)(SCO)(H)	C(SiC[6a]CC)(CC3)(NHS)(H)	H(CSiCN)	N(CSiCH)(SCO)(H)	105.1940	0.000	1	105.1940	0.000	1	105.1940	0.000	1	107.9029	0.920	64	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:3:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-3:O-2:	C(CCHH)(CF3)(NCO)(H)	H(CCCN)	N(CCCH)(COO)(OC)	C(CCHH)(CF3)(NCO)(H)	H(CCCN)	N(CCCH)(COO)(OC)	108.0450	0.000	1	108.0450	0.000	1	108.0450	0.000	1	108.0450	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCCH)(CHHN)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	110.7915	0.030	2	110.7915	0.001	2	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	107.9950	0.000	1	107.9950	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CCHO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	107.5620	0.000	1	107.5620	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	108.3200	0.743	11	108.3200	0.552	11	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CCHH)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	108.3510	0.417	4	108.3510	0.174	4	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	108.1454	1.091	7	108.1454	1.191	7	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCHH)(CHHO)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	109.1820	0.000	1	109.1820	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHO)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CCHO)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	109.6490	0.000	1	109.6490	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CCHS)(CF3)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CCHS)(CF3)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	106.2240	0.000	1	106.2240	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CC[6a]HH)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	108.5060	0.000	1	108.5060	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HN)(CCCH)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CC[6a]HN)(CCCH)(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	106.5280	0.000	1	106.5280	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CC[6a]HO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CH3)(H)	C(CC[6a]HO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CH3)(H)	109.9937	0.987	3	109.9937	0.975	3	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CAlNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CAlNN)(CCCH)(H)	106.1370	0.000	1	106.1370	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	108.8713	0.817	7	108.8713	0.668	7	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CCCH)2(H)	107.6513	2.376	4	107.6513	5.643	4	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5]CH)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5]CH)(CCCH)(H)	109.5630	1.349	2	109.5630	1.820	2	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5a]C[6a]H)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[5a]C[6a]H)(CCCH)(H)	109.1790	0.000	1	109.1790	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(H)	109.4947	0.834	3	109.4947	0.695	3	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]C[3]H)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CC[6a]C[3]H)(CCCH)(H)	107.9370	0.000	1	107.9370	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CFeNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CFeNN)(CCCH)(H)	107.8250	0.000	1	107.8250	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CPdNS)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CPdNS)(CCCH)(H)	108.6745	0.244	2	108.6745	0.060	2	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CRuNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CRuNN)(CCCH)(H)	108.5626	0.322	5	108.5626	0.104	5	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CH3)2(NCH)(H)	H(CCCN)	N(CYbNN)(CCCH)(H)	C(CH3)2(NCH)(H)	H(CCCN)	N(CYbNN)(CCCH)(H)	108.2250	0.000	1	108.2250	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	107.7049	1.799	10	107.7049	3.236	10	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CHHN)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	107.9447	0.197	4	107.9447	0.039	4	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CHHN)(CHHO)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	109.6900	2.035	2	109.6900	4.141	2	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CHHN)2(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	C(CHHN)2(NCH)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(H)	106.7840	1.409	2	106.7840	1.984	2	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)(CCHH)(H)	109.4620	0.000	1	109.4620	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	C(CHHO)(CH3)(NCH)(H)	H(CCCN)	N(CCCH)2(H)	108.9580	0.000	1	108.9580	0.000	1	108.4040	1.708	82	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CCHH)(CH3)(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	C(CCHH)(CH3)(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	108.7470	0.000	1	108.7470	0.000	1	108.0824	0.222	19	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CCHH)2(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	C(CCHH)2(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	106.3630	0.000	1	106.3630	0.000	1	108.0824	0.222	19	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PCNO)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PCNO)(H)	108.1271	0.168	11	108.1271	0.028	11	108.0824	0.222	19	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PNNO)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PNNO)(H)	108.0513	0.108	4	108.0513	0.012	4	108.0824	0.222	19	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PNOO)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PNOO)(H)	108.3260	0.000	1	108.3260	0.000	1	108.0824	0.222	19	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:P-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(CCCH)(PO3)(H)	108.5270	0.000	1	108.5270	0.000	1	108.0824	0.222	19	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	107.4475	0.247	2	107.4475	0.061	2	107.6350	0.161	4	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(CC[6a]HH)(CCHO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	H(CCCN)	N(CCCH)(SCOO)(H)	107.8225	0.531	2	107.8225	0.282	2	107.6350	0.161	4	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CC3)(CH3)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	C(CC3)(CH3)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	107.0500	0.000	1	107.0500	0.000	1	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CCHH)(CH3)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	C(CCHH)(CH3)(NHP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)(H)	108.3360	0.000	1	108.3360	0.000	1	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6]2Pt)(CCCH)(H)	109.1460	0.000	1	109.1460	0.000	1	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2C)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2C)(CCCH)(H)	108.5360	0.025	2	108.5360	0.001	2	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Co)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Co)(CCCH)(H)	108.0232	0.190	6	108.0232	0.036	6	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Cu)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Cu)(CCCH)(H)	106.5990	0.000	1	106.5990	0.000	1	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2N)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2N)(CCCH)(H)	108.4570	0.243	4	108.4570	0.059	4	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Ni)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Ni)(CCCH)(H)	108.2310	0.000	1	108.2310	0.000	1	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Pt)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PC[6a]2Pt)(CCCH)(H)	108.2270	0.000	1	108.2270	0.000	1	108.1460	0.340	18	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CBr2C)(CBrCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CBr2C)(CBrCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.8480	0.000	1	106.8480	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CCCO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCCO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.4270	0.000	1	106.4270	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCH)(CCHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCH)(CCHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.5745	0.398	4	106.5745	0.158	4	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCN)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCN)(CCHH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.9585	0.218	2	106.9585	0.048	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCO)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.3070	0.000	1	108.3070	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCCO)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCCO)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.4530	0.000	1	107.4530	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.7380	0.000	1	107.7380	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CCHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CCHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.3060	0.000	1	107.3060	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)(CHHN)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)(CHHN)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.1865	1.927	2	108.1865	3.713	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHH)2(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHH)2(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.7677	0.568	3	108.7677	0.323	3	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHO)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.5190	0.000	1	108.5190	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CCHO)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CCHO)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.2570	0.000	1	108.2570	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[5a]HH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[5a]HH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.3450	0.000	1	108.3450	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]2H)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2H)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.7810	0.000	1	108.7810	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]2O)(CC[6a]HH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.1520	0.368	2	108.1520	0.135	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(CCHN)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHN)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.1320	0.000	1	108.1320	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(CCHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CCHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.3040	0.000	1	108.3040	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.3280	0.385	2	108.3280	0.148	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.3870	0.000	1	108.3870	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HH)(CHHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HH)(CHHS)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.3830	0.000	1	107.3830	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HN)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HN)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.6110	0.000	1	107.6110	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CC[6a]HO)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CC[6a]HO)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.4510	0.371	2	107.4510	0.137	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CClCH)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CClCH)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.3520	0.000	1	107.3520	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CH3)2(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CH3)2(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.4990	0.345	2	108.4990	0.119	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CHHO)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CHHO)(CH3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	108.4900	0.467	2	108.4900	0.218	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CHHP)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CHHP)(CC3)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.9020	0.000	1	107.9020	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CN[6]CC)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CN[6]CC)(CHHO)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	107.9765	0.057	2	107.9765	0.003	2	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CN[6]HH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CN[6]HH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	112.3900	0.000	1	112.3900	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(CSeHH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	C(CSeHH)(CCCH)(NHS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(H)	106.6690	0.000	1	106.6690	0.000	1	107.9237	1.157	42	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[3]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	H(CC[3]CN)	N(SC[6a]OO)(CC[3]CH)(H)	C(C[3]C[3]N[3]H)(CCHH)(NHS)(H)	H(CC[3]CN)	N(SC[6a]OO)(CC[3]CH)(H)	106.3090	0.000	1	106.3090	0.000	1	106.3090	0.000	1	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[3]-4:P-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	H(CC[3]NP)	N(SC[6a]OO)(CC[3]HP)(H)	C(C[3]C[3]N[3]H)(PO3)(NHS)(H)	H(CC[3]NP)	N(SC[6a]OO)(CC[3]HP)(H)	109.2935	0.227	2	109.2935	0.052	2	109.2935	0.052	2	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[3x6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	H(CC[3x6]CN)	N(CC[3x6]CH)(CC[6a]HH)(H)	107.4350	0.000	1	107.4350	0.000	1	107.4350	0.000	1	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)(H)	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)(H)	109.4420	0.000	1	109.4420	0.000	1	109.1906	2.105	7	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]2Fe)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(H)	107.5720	0.000	1	107.5720	0.000	1	109.1906	2.105	7	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[6a]HH)(CC[5]CH)(H)	C(C[5]C[5]2Fe)(CH3)(NCH)(H)	H(CC[5]CN)	N(CC[6a]HH)(CC[5]CH)(H)	109.2840	0.000	1	109.2840	0.000	1	109.1906	2.105	7	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCCH)(H)	110.0035	0.271	2	110.0035	0.073	2	109.1906	2.105	7	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(H)	106.9550	0.000	1	106.9550	0.000	1	109.1906	2.105	7	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(H)	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	H(CC[5]CN)	N(CC[5]CH)(CCHH)(H)	111.0740	0.000	1	111.0740	0.000	1	109.1906	2.105	7	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	107.8500	0.000	1	107.8500	0.000	1	107.8605	0.000	2	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[5]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(H)	107.8710	0.000	1	107.8710	0.000	1	107.8605	0.000	2	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:S-4:H-1:	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	H(CC[6]CN)	N(CC[6]CH)(SCOO)(H)	107.5320	0.000	1	107.5320	0.000	1	107.5320	0.000	1	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:1:	C[6]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:H-1:	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(H)	108.5925	0.197	2	108.5925	0.039	2	108.5925	0.039	2	108.2307	1.285	181	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-2:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CC)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CC)	107.5720	0.038	2	107.5720	0.001	2	107.5720	0.001	2	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CCCH)(CCHH)(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)(CCHH)(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	105.5280	0.000	1	105.5280	0.000	1	106.2900	1.208	4	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CCCH)2(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	C(CCCH)2(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	105.1790	0.000	1	105.1790	0.000	1	106.2900	1.208	4	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CCHH)2(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	C(CCHH)2(NCO)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(OH)	107.0600	0.000	1	107.0600	0.000	1	106.2900	1.208	4	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CCHN)(CH3)(NCO)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(OH)	C(CCHN)(CH3)(NCO)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(OH)	107.3930	0.000	1	107.3930	0.000	1	106.2900	1.208	4	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCo)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCo)	107.4665	0.046	2	107.4665	0.002	2	107.3392	0.040	8	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PMo)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PMo)	107.3740	0.256	2	107.3740	0.066	2	107.3392	0.040	8	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-2:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PW)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PW)	107.2583	0.222	4	107.2583	0.049	4	107.3392	0.040	8	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C-4:P-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(CC3)(PO3)(NCO)(H)	H(CCNP)	N(CCHP)(CC3)(OC)	C(CC3)(PO3)(NCO)(H)	H(CCNP)	N(CCHP)(CC3)(OC)	105.2848	0.517	17	105.2848	0.268	17	105.2848	0.268	17	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-2:	C(C[6]C[6]2Cr)(CCCO)(NCO)(H)	H(CC[6]CN)	N(CC[6a]HH)(CC[6]CH)(OH)	C(C[6]C[6]2Cr)(CCCO)(NCO)(H)	H(CC[6]CN)	N(CC[6a]HH)(CC[6]CH)(OH)	102.4580	0.000	1	102.4580	0.000	1	102.4580	0.000	1	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:2:	C[6]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:O-2:	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(OC)	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	H(CC[6]CN)	N(SC[6a]OO)(CC[6]CH)(OC)	106.4200	0.000	1	106.4200	0.000	1	106.4200	0.000	1	105.9921	1.538	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:O-3:	C(CH3)2(NCO)(H)	H(CCCN)	N(CCCH)2(OAl2)	C(CH3)2(NCO)(H)	H(CCCN)	N(CCCH)2(OAl2)	105.6346	8.293	2	105.6346	68.781	2	105.6346	68.781	2	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCC)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCC)	106.9625	0.210	2	106.9625	0.044	2	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCN)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCN)	106.9738	0.305	6	106.9738	0.093	6	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PMoP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PMoP)	107.0050	0.207	4	107.0050	0.043	4	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNN)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNN)	106.2680	0.915	6	106.2680	0.838	6	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNP)	106.8203	0.435	4	106.8203	0.189	4	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNV)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PNV)	106.9885	0.200	2	106.9885	0.040	2	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPP)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPP)	107.3495	0.202	2	107.3495	0.041	2	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-3:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPW)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PPW)	106.9640	0.325	2	106.9640	0.106	2	106.8315	0.311	28	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:3:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:S-3:	C(CC[5]HH)(CHHO)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(SCO)	C(CC[5]HH)(CHHO)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(SCO)	107.4850	0.550	3	107.4850	0.303	3	107.4850	0.303	3	106.8183	2.560	33	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]2Fe)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]2Fe)(CCCH)2	106.9220	0.349	2	106.9220	0.122	2	106.9925	0.033	8	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]TiN)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BC[5]TiN)(CCCH)2	106.9415	0.186	2	106.9415	0.035	2	106.9925	0.033	8	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	B-4:C-4:C-4:	C(CH3)2(NBC)(H)	H(CCCN)	N(BRuHH)(CCCH)2	C(CH3)2(NBC)(H)	H(CCCN)	N(BRuHH)(CCCH)2	107.0533	0.120	4	107.0533	0.014	4	106.9925	0.033	8	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC3)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC3)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	104.6970	0.000	1	104.6970	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(CCHH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(CH3)	C(CCCH)(CCHH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CCCH)(CH3)	105.8000	1.049	2	105.8000	1.101	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)(CHHN)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CH3)	C(CCCH)(CHHN)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)(CH3)	107.6080	0.000	1	107.6080	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCCH)2(NCC)(H)	H(CCCN)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	C(CCCH)2(NCC)(H)	H(CCCN)	N(CC[5,5,6]HH)(CC[6a]HH)(CCCH)	105.6480	0.164	2	105.6480	0.027	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCFH)(CCHH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCFH)(CCHH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	107.0370	0.000	1	107.0370	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CCHN)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCHH)(CCHN)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	104.3740	0.593	3	104.3740	0.352	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CCHN)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CCHN)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	105.2160	0.000	1	105.2160	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCHH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	106.5870	0.000	1	106.5870	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.3817	0.804	3	106.3817	0.647	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	107.4610	0.000	1	107.4610	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	106.3970	0.000	1	106.3970	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)2(CCHH)	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)2(CCHH)	106.7020	0.655	4	106.7020	0.430	4	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCHH)	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCHH)	106.7640	0.000	1	106.7640	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.7887	0.289	3	106.7887	0.084	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CCCH)(CHHN)2	106.2370	0.000	2	106.2370	0.000	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	C(CCHH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	107.1650	0.125	6	107.1650	0.016	6	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)(CHOO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHH)(CHOO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.7480	0.000	1	106.7480	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHP)2	C(CCHH)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHP)2	106.6425	0.112	2	106.6425	0.013	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHH)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CCHH)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	106.0430	0.000	1	106.0430	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCHN)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	104.3650	0.000	1	104.3650	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHN)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	107.5080	0.000	1	107.5080	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHN)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHN)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	105.8370	0.467	2	105.8370	0.218	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.6810	0.000	1	106.6810	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CCHO)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	108.5040	0.000	1	108.5040	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCHO)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CCHO)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	107.7145	0.218	2	107.7145	0.048	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]C[3]H)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]C[3]H)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	106.6393	0.117	3	106.6393	0.014	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CCHN)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCHN)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	107.1677	0.763	3	107.1677	0.583	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	105.6410	0.000	1	105.6410	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CCHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	105.1963	1.254	3	105.1963	1.572	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	107.0136	0.554	25	107.0136	0.307	25	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CHHO)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	107.3915	0.762	2	107.3915	0.580	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CHHP)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]HH)(CHHP)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	106.7460	0.000	1	106.7460	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HH)(CHOP)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CC[6a]HH)(CHOP)(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.1580	0.000	1	106.1580	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HN)(CCHH)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)2	C(CC[6a]HN)(CCHH)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)2	106.9400	0.000	1	106.9400	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(CCCH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	C(CC[6a]HO)(CCCH)(NCC)(H)	H(CCCN)	N(CC[6a]CH)(CC[6a]HH)(CCCH)	106.6515	1.290	2	106.6515	1.665	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	105.7570	0.325	2	105.7570	0.106	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	105.9027	3.000	4	105.9027	8.998	4	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CH3)	107.3269	1.012	7	107.3269	1.024	7	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CC[6a]N[5a]H)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	106.9470	0.000	1	106.9470	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CCo2C)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CCo2C)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	105.8370	0.000	1	105.8370	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CAlNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CAlNN)(CCCH)2	106.6538	2.021	11	106.6538	4.085	11	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CCHH)2	106.6616	0.563	29	106.6616	0.317	29	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHP)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHP)2	105.7574	1.143	7	105.7574	1.307	7	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)(CHHS)2	106.6680	0.202	2	106.6680	0.041	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCHH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CCHH)	106.0225	2.517	26	106.0225	6.337	26	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNNU)	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)2(CNNU)	106.8064	0.790	5	106.8064	0.624	5	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)3	C(CH3)2(NCC)(H)	H(CCCN)	N(CCCH)3	106.5945	0.158	2	106.5945	0.025	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5]HH)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5]HH)(CCCH)2	106.6815	0.272	2	106.6815	0.074	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5a]HH)2(CCCH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[5a]HH)2(CCCH)	108.5860	0.000	1	108.5860	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6]HH)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6]HH)(CCCH)2	106.4980	0.214	2	106.4980	0.046	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCHH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)(CCHH)	103.6770	0.000	1	103.6770	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)(CCCH)2	105.7646	0.890	7	105.7646	0.792	7	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	C(CH3)2(NCC)(H)	H(CCCN)	N(CC[6a]HH)2(CCCH)	106.9200	0.000	1	106.9200	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CCeNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CCeNN)(CCCH)2	106.7955	0.585	4	106.7955	0.342	4	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CEuNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CEuNN)(CCCH)2	105.6460	0.093	2	105.6460	0.009	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CGdNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CGdNN)(CCCH)2	104.8615	1.464	2	104.8615	2.145	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CMnNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CMnNN)(CCCH)2	105.4135	0.165	2	105.4135	0.027	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CSmNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CSmNN)(CCCH)2	105.6770	0.134	2	105.6770	0.018	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CSnNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CSnNN)(CCCH)2	105.5570	0.272	3	105.5570	0.074	3	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CTiNN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CTiNN)(CCCH)2	107.5825	1.088	2	107.5825	1.184	2	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CZrNO)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CZrNO)(CCCH)2	106.6789	0.620	10	106.6789	0.384	10	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHHN)(CHHO)(NCC)(H)	H(CCCN)	N(CCCH)3	C(CHHN)(CHHO)(NCC)(H)	H(CCCN)	N(CCCH)3	106.2870	0.000	1	106.2870	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	C(CHHO)(CH3)(NCC)(H)	H(CCCN)	N(CCCH)(CH3)2	103.2830	0.000	1	103.2830	0.000	1	106.4459	1.776	227	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCNS)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PCNS)	105.2640	0.798	4	105.2640	0.637	4	105.8478	1.205	6	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:C-4:P-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PRu3)	C(CH3)2(NCP)(H)	H(CCCN)	N(CCCH)2(PRu3)	107.0155	0.156	2	107.0155	0.024	2	105.8478	1.205	6	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-4:S-4:C-4:	C(CC[6a]HS)(CH3)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	C(CC[6a]HS)(CH3)(NCS)(H)	H(CCCN)	N(CC[6a]HH)(SC[6a]OO)(CCCH)	107.9040	0.000	1	107.9040	0.000	1	107.9040	0.000	1	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]2B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]2B)(CCCH)(CH3)	106.7880	0.379	2	106.7880	0.144	2	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]BN)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]BN)(CCCH)(CH3)	106.7245	0.233	2	106.7245	0.054	2	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]C[5]B)(CCCH)(CH3)	C(CC[6a]HO)(CH3)(NCP)(H)	H(CCCN)	N(PC[6a]C[5]B)(CCCH)(CH3)	107.0740	0.000	1	107.0740	0.000	1	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5,6]RhC)(CCCH)(CCHH)	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[5,6]RhC)(CCCH)(CCHH)	106.7900	0.000	1	106.7900	0.000	1	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2O)(CCCH)2	106.2658	1.012	22	106.2658	1.025	22	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2S)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]2S)(CCCH)2	105.8555	0.996	2	105.8555	0.993	2	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]NO)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]NO)(CCCH)2	106.4802	1.090	4	106.4802	1.187	4	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]OO)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PC[6a]OO)(CCCH)2	106.8235	0.022	2	106.8235	0.000	2	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PCl2N)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PCl2N)(CCCH)2	106.0375	2.516	4	106.0375	6.331	4	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PCrOO)(CCCH)2	105.2760	0.000	1	105.2760	0.000	1	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PFe2H)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PFe2H)(CCCH)2	106.8380	0.547	2	106.8380	0.300	2	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[5a]PdN)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PN[5a]PdN)(CCCH)2	106.1732	0.701	4	106.1732	0.492	4	106.3364	1.124	47	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Co)2(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Co)2(CCCH)	107.3630	0.000	1	107.3630	0.000	1	105.4677	2.281	7	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Cr)(PC[6a]CrN)(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Cr)(PC[6a]CrN)(CCCH)	106.4320	0.000	1	106.4320	0.000	1	105.4677	2.281	7	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Fe)2(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Fe)2(CCCH)	104.3665	0.801	4	104.3665	0.642	4	105.4677	2.281	7	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-4:P-4:C-4:	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Ni)2(CCCH)	C(CH3)2(NPP)(H)	H(CCCN)	N(PC[6a]2Ni)2(CCCH)	107.0130	0.000	1	107.0130	0.000	1	105.4677	2.281	7	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CCCH)(CHHN)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CCCH)(CHHN)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	106.6910	0.000	1	106.6910	0.000	1	104.6490	14.947	3	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HH)(CCHH)(NCS)(H)	H(CCCN)	N(SC[6]OO)(CCCH)(CCHO)	C(CC[6a]HH)(CCHH)(NCS)(H)	H(CCCN)	N(SC[6]OO)(CCCH)(CCHO)	100.1900	0.000	1	100.1900	0.000	1	104.6490	14.947	3	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(CC[6a]HO)(CH3)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(NCS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(CCHH)	107.0660	0.000	1	107.0660	0.000	1	104.6490	14.947	3	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:C-4:S-4:	C(CCFH)(CH3)(NSS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(SO3)	C(CCFH)(CH3)(NSS)(H)	H(CCCN)	N(SC[6a]OO)(CCCH)(SO3)	105.2870	0.000	1	105.2870	0.000	1	105.2870	0.000	1	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:S-4:C-4:	C(CC[6a]HO)(CH3)(NSS)(H)	H(CCCN)	N(SC[6a]OO)2(CCCH)	C(CC[6a]HO)(CH3)(NSS)(H)	H(CCCN)	N(SC[6a]OO)2(CCCH)	106.2775	0.046	2	106.2775	0.002	2	101.6806	63.396	3	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C-4:C-4:N-3:H-1:	C-4:	S-4:S-4:C-4:	C(CH3)2(NSS)(H)	H(CCCN)	N(SC[6a]OO)2(CCCH)	C(CH3)2(NSS)(H)	H(CCCN)	N(SC[6a]OO)2(CCCH)	92.4867	0.000	1	92.4867	0.000	1	101.6806	63.396	3	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[3]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	H(CC[3]CN)	N(CC[6a]HH)2(CC[3]CH)	C(C[3]C[3]O[3]H)(CCCH)(NCC)(H)	H(CC[3]CN)	N(CC[6a]HH)2(CC[3]CH)	107.3350	0.000	1	107.3350	0.000	1	107.6520	0.382	4	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[3]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	H(CC[3]CN)	N(CC[6a]HH)2(CC[3]CH)	C(C[3]C[3]O[3]H)(CCHH)(NCC)(H)	H(CC[3]CN)	N(CC[6a]HH)2(CC[3]CH)	107.7577	0.712	3	107.7577	0.506	3	107.6520	0.382	4	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	106.6148	0.251	4	106.6148	0.063	4	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CCHH)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	107.1993	0.893	9	107.1993	0.798	9	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	106.4110	1.658	21	106.4110	2.750	21	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(CH3)	C(C[5]C[5]2Fe)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(CH3)	106.8120	0.000	1	106.8120	0.000	1	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]2Ru)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	C(C[5]C[5]2Ru)(CH3)(NCC)(H)	H(CC[5]CN)	N(CC[5]CH)(CH3)2	106.9960	0.000	1	106.9960	0.000	1	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	106.2220	3.872	3	106.2220	14.993	3	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(CCHH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[5]CH)(CCHH)	106.4010	0.000	1	106.4010	0.000	1	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	H(CC[5]CN)	N(CC[6a]CH)(CC[6a]HH)(CC[5]CH)	105.0110	0.000	1	105.0110	0.000	1	106.5798	2.468	41	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[5]-4:C-4:N-3:H-1:	C-4:	S-4:C-4:C-4:	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	H(CC[5]CN)	N(SC[6a]OO)(CC[5]CH)(CCHH)	106.1460	0.341	2	106.1460	0.116	2	106.1460	0.116	2	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2Cr)(CH3)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CH3)2	C(C[6]C[6]2Cr)(CH3)(NCC)(H)	H(CC[6]CN)	N(CC[6]CH)(CH3)2	106.9720	0.916	2	106.9720	0.840	2	105.8175	2.234	4	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]2H)(CH3)(NCC)(H)	H(CC[6]CN)	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]2H)(CH3)(NCC)(H)	H(CC[6]CN)	N(CC[6a]HH)2(CC[6]CH)	104.1480	0.000	1	104.1480	0.000	1	105.8175	2.234	4	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	H(CC[6]CN)	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	H(CC[6]CN)	N(CC[6a]HH)2(CC[6]CH)	105.1780	0.000	1	105.1780	0.000	1	105.8175	2.234	4	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	P-4:C-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(PHOO)(CH3)(NCC)(H)	H(CCNP)	N(CC[6a]HH)2(CCHP)	C(PHOO)(CH3)(NCC)(H)	H(CCNP)	N(CC[6a]HH)2(CCHP)	105.9230	0.263	2	105.9230	0.069	2	105.9230	0.069	2	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	4:4:4:	P-4:P-4:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(PC[6a]2O)2(NCC)(H)	H(CNPP)	N(CHPP)(CH3)2	C(PC[6a]2O)2(NCC)(H)	H(CNPP)	N(CHPP)(CH3)2	107.3787	0.221	6	107.3787	0.049	6	107.3787	0.049	6	106.3938	2.335	362	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	5:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-5:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PCeCNO)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PCeCNO)(CCCH)(H)	108.1864	0.281	5	108.1864	0.079	5	108.1226	0.090	7	108.1226	0.090	7	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	5:4:1:	C-4:C-4:N-3:H-1:	C-4:	P-5:C-4:H-1:	C(CH3)2(NHP)(H)	H(CCCN)	N(PLiNNS)(CCCH)(H)	C(CH3)2(NHP)(H)	H(CCCN)	N(PLiNNS)(CCCH)(H)	107.9630	0.395	2	107.9630	0.156	2	108.1226	0.090	7	108.1226	0.090	7	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	5:4:4:	C-4:C-4:N-3:H-1:	C-4:	C-5:C-4:C-4:	C(CH3)2(NCC)(H)	H(CCCN)	N(CBa2NN)(CCCH)2	C(CH3)2(NCC)(H)	H(CCCN)	N(CBa2NN)(CCCH)2	105.8125	0.349	2	105.8125	0.122	2	105.8125	0.122	2	105.7092	0.064	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	4:4:3:1:	4:	5:4:4:	C-4:C-4:N-3:H-1:	C-4:	P-5:C-4:C-4:	C(CH3)2(NCP)(H)	H(CCCN)	N(PPtRu3)(CCCH)2	C(CH3)2(NCP)(H)	H(CCCN)	N(PPtRu3)(CCCH)2	105.6060	0.164	2	105.6060	0.027	2	105.6060	0.027	2	105.7092	0.064	4	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	5:3:1:1:	4:	4:1:1:	C[3x3,4,3x5,14x6]-5:N-3:H-1:H-1:	C-4:	C-4:H-1:H-1:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NHH)(H)2	H(CC[3x3,4,3x5,14x6]HN)	N(CC[3x3,4,3x5,14x6]HH)(H)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NHH)(H)2	H(CC[3x3,4,3x5,14x6]HN)	N(CC[3x3,4,3x5,14x6]HH)(H)2	108.6107	1.873	8	108.6107	3.508	8	108.6107	3.508	8	108.6107	3.508	8	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	5:3:1:1:	4:	4:4:4:	C-5:N-3:H-1:H-1:	C-4:	C-4:C-4:C-4:	C(CCHOO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	C(CCHOO)(NCC)(H)2	H(CCHN)	N(CC[6a]HH)2(CCHH)	109.2295	0.016	2	109.2295	0.000	2	109.2295	0.000	2	109.2295	0.000	2	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	5:3:3:1:	4:	4:4:4:	C[3x3,4,3x5,14x6]-5:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:C-4:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])(NCC)(H)	H(CC[3x3,4,3x5,14x6]C[6a]N)	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[6a]C[6a]N[6a])(NCC)(H)	H(CC[3x3,4,3x5,14x6]C[6a]N)	N(CC[3x3,4,3x5,14x6]C[6a]H)(CCHH)2	104.7880	0.000	1	104.7880	0.000	1	104.7880	0.000	1	104.7880	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731
490	951	956	0:SP3_SP-NON_SP3	C	H	N	6:3:3:1:	4:	4:4:1:	C[5x3,5x5,20x6]-6:C[6a]-3:N-3:H-1:	C-4:	C-4:C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	H(CC[5x3,5x5,20x6]C[6a]N)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[6a]C[6a]N[6a])(NCH)(H)	H(CC[5x3,5x5,20x6]C[6a]N)	N(CC[5x3,5x5,20x6]C[6a]H)(CC[6a]HH)(H)	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	107.0450	0.000	1	109.0593	1.563	26731	109.0593	1.563	26731