GTC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C6	sing	1.53Å	1.53Å
C6	C7	sing	1.51Å	1.49Å
C6	C5	sing	1.53Å	1.54Å
C6	H6	sing	1.09Å	1.10Å
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.53Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.53Å
C5	C12	sing	1.51Å	1.51Å
C5	H5	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.53Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
N9	C10	sing	1.35Å	1.33Å
N11	C10	sing	1.35Å	1.34Å
C10	S15	doub	1.71Å	1.77Å
O13	C12	doub	1.21Å	1.26Å
C12	O14	sing	1.34Å	1.25Å
O14	HO14	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
N8	C7	doub	1.29Å	1.36Å
C7	N11	sing	1.37Å	1.36Å
N8	N9	sing	1.40Å	1.40Å
N9	HN9	sing	0.97Å	1.00Å
N11	HN11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C6	C7	111.8°	109.5°
C1	C6	C5	113.2°	109.5°
C1	C6	H6	106.2°	109.5°
C6	C1	C2	110.5°	109.5°
C6	C1	H1	109.1°	109.4°
C6	C1	H1A	108.9°	109.5°
C7	C6	C5	112.2°	109.5°
C7	C6	H6	107.2°	109.5°
C6	C7	N8	123.0°	125.6°
C6	C7	N11	128.5°	125.6°
C5	C6	H6	105.7°	109.4°
C6	C5	C4	110.9°	109.4°
C6	C5	C12	114.2°	109.4°
C6	C5	H5	104.9°	109.5°
C1	C2	C3	111.9°	109.5°
C1	C2	H2	108.6°	109.5°
C1	C2	H2A	108.1°	109.5°
C2	C1	H1	109.2°	109.5°
C2	C1	H1A	108.9°	109.5°
C3	C2	H2	108.7°	109.5°
C3	C2	H2A	108.1°	109.5°
C2	C3	C4	111.7°	109.4°
C2	C3	H3	108.7°	109.4°
C2	C3	H3A	108.2°	109.4°
H2	C2	H2A	111.4°	109.5°
C4	C5	C12	108.5°	109.5°
C4	C5	H5	110.9°	109.5°
C5	C4	C3	111.9°	109.5°
C5	C4	H4	108.7°	109.4°
C5	C4	H4A	108.1°	109.4°
C12	C5	H5	107.4°	109.5°
C5	C12	O13	120.5°	120.0°
C5	C12	O14	116.5°	119.9°
C3	C4	H4	108.7°	109.5°
C3	C4	H4A	108.1°	109.5°
C4	C3	H3	108.7°	109.5°
C4	C3	H3A	108.2°	109.5°
H4	C4	H4A	111.4°	109.5°
N9	C10	N11	114.9°	107.4°
N9	C10	S15	121.0°	126.3°
C10	N9	N8	102.5°	107.3°
C10	N9	HN9	128.8°	126.4°
N11	C10	S15	124.1°	126.3°
C10	N11	C7	104.6°	108.4°
C10	N11	HN11	127.7°	125.8°
O13	C12	O14	123.0°	120.0°
C12	O14	HO14	109.5°	117.0°
H3	C3	H3A	111.3°	109.5°
H1	C1	H1A	110.3°	109.5°
N8	C7	N11	108.5°	108.8°
C7	N8	N9	109.5°	108.1°
C7	N11	HN11	127.7°	125.8°
N8	N9	HN9	128.8°	126.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C6	C7	C5	128.4°	120.0°
C1	C6	C7	H6	116.0°	120.1°
C1	C6	C5	H6	115.8°	120.0°
C6	C1	C2	H1	120.0°	119.9°
C6	C1	C2	H1A	119.6°	120.1°
C6	C1	C2	C3	54.7°	60.1°
C6	C1	C2	H2	65.3°	180.0°
C6	C1	C2	H2A	173.7°	60.0°
C1	C6	C5	C4	53.1°	60.0°
C1	C6	C5	C12	69.8°	60.0°
C1	C6	C5	H5	172.9°	180.0°
C6	C1	H1	H1A	119.6°	120.1°
C1	C6	C7	N8	82.0°	95.1°
C1	C6	C7	N11	99.6°	85.0°
C7	C6	C5	H6	116.6°	120.0°
C7	C6	C1	C2	178.2°	180.0°
C7	C6	C5	C4	179.2°	180.0°
C7	C6	C5	C12	57.8°	60.0°
C7	C6	C5	H5	59.5°	60.0°
C6	C7	N11	C10	179.1°	180.0°
C7	C6	C1	H1	58.2°	60.0°
C7	C6	C1	H1A	62.2°	60.0°
C6	C7	N8	N11	178.6°	179.9°
C6	C7	N8	N9	179.2°	179.9°
C6	C7	N11	HN11	0.9°	0.1°
C5	C6	C1	C2	54.0°	60.0°
C6	C5	C4	C12	126.2°	119.9°
C6	C5	C4	H5	116.1°	120.0°
C6	C5	C12	H5	115.8°	120.0°
C6	C5	C4	C3	52.7°	60.0°
C6	C5	C4	H4	172.7°	180.0°
C6	C5	C4	H4A	66.2°	60.1°
C6	C5	C12	O13	32.9°	0.0°
C6	C5	C12	O14	147.1°	180.0°
C5	C6	C1	H1	174.0°	180.0°
C5	C6	C1	H1A	65.6°	60.0°
C5	C6	C7	N8	149.6°	24.8°
C5	C6	C7	N11	28.7°	155.0°
H6	C6	C1	C2	61.5°	60.0°
H6	C6	C5	C4	62.7°	60.1°
H6	C6	C5	C12	174.4°	180.0°
H6	C6	C5	H5	57.1°	60.0°
H6	C6	C1	H1	58.5°	60.0°
H6	C6	C1	H1A	178.9°	NaN°
H6	C6	C7	N8	34.0°	144.8°
H6	C6	C7	N11	144.4°	35.0°
C1	C2	C3	H2	120.0°	120.0°
C1	C2	C3	H2A	119.0°	120.0°
C1	C2	H2	H2A	119.0°	120.0°
C1	C2	C3	C4	55.7°	60.0°
C1	C2	C3	H3	175.7°	180.0°
C1	C2	C3	H3A	63.3°	60.0°
C2	C1	H1	H1A	119.6°	120.0°
C3	C2	H2	H2A	119.0°	120.0°
C2	C3	C4	C5	54.6°	60.0°
C2	C3	C4	H3	120.0°	119.9°
C2	C3	C4	H3A	119.0°	120.0°
C2	C3	C4	H4	174.6°	180.0°
C2	C3	C4	H4A	64.3°	60.0°
C2	C3	H3	H3A	119.1°	120.0°
C3	C2	C1	H1	174.7°	180.0°
C3	C2	C1	H1A	64.9°	60.0°
H2	C2	C3	C4	64.3°	180.0°
H2	C2	C3	H3	55.7°	60.0°
H2	C2	C3	H3A	176.7°	60.0°
H2	C2	C1	H1	54.7°	60.0°
H2	C2	C1	H1A	175.1°	60.0°
H2A	C2	C3	C4	174.7°	60.0°
H2A	C2	C3	H3	65.3°	60.0°
H2A	C2	C3	H3A	55.6°	180.0°
H2A	C2	C1	H1	66.3°	59.9°
H2A	C2	C1	H1A	54.1°	180.0°
C4	C5	C12	H5	119.9°	120.0°
C5	C4	C3	H4	120.0°	119.9°
C5	C4	C3	H4A	118.9°	120.0°
C5	C4	H4	H4A	119.0°	119.9°
C4	C5	C12	O13	91.3°	119.9°
C4	C5	C12	O14	88.7°	60.0°
C5	C4	C3	H3	174.6°	180.0°
C5	C4	C3	H3A	64.4°	59.9°
C12	C5	C4	C3	73.4°	59.9°
C12	C5	C4	H4	46.5°	60.1°
C12	C5	C4	H4A	167.6°	180.0°
C5	C12	O13	O14	180.0°	180.0°
C5	C12	O14	HO14	180.0°	180.0°
H5	C5	C4	C3	168.8°	180.0°
H5	C5	C4	H4	71.2°	59.9°
H5	C5	C4	H4A	49.9°	60.0°
H5	C5	C12	O13	148.7°	120.0°
H5	C5	C12	O14	31.3°	60.0°
C3	C4	H4	H4A	119.0°	120.1°
C4	C3	H3	H3A	119.1°	120.1°
H4	C4	C3	H3	65.4°	60.1°
H4	C4	C3	H3A	55.6°	60.0°
H4A	C4	C3	H3	55.7°	60.0°
H4A	C4	C3	H3A	176.7°	179.9°
N9	C10	N11	S15	179.9°	179.7°
C10	N9	N8	C7	0.4°	0.2°
N9	C10	N11	C7	0.3°	0.3°
C10	N9	N8	HN9	180.0°	180.0°
N9	C10	N11	HN11	179.7°	179.9°
C10	N11	C7	N8	0.5°	0.2°
C10	N11	C7	HN11	180.0°	179.9°
N11	C10	N9	N8	0.0°	0.3°
N11	C10	N9	HN9	180.0°	179.8°
S15	C10	N11	C7	179.8°	180.0°
S15	C10	N9	N8	179.8°	180.0°
S15	C10	N9	HN9	0.1°	0.1°
S15	C10	N11	HN11	0.2°	0.1°
O13	C12	O14	HO14	0.0°	0.0°
C7	N8	N9	HN9	179.6°	179.9°
N8	C7	N11	HN11	179.4°	180.0°
N11	C7	N8	N9	0.6°	0.0°

Definition date:	2009-03-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3GTC