283

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.38Å	1.43Å	Aromatic
C	C4	doub	1.39Å	1.41Å	Aromatic
C	H	sing	1.08Å	1.08Å
C1	C9	doub	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C9	sing	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	O	sing	1.36Å	1.39Å
O	C5	sing	1.43Å	1.45Å
C5	C8	sing	1.47Å	1.56Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	C7	sing	1.47Å	1.49Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C6	H63	sing	1.09Å	1.10Å
C7	C8	trip	1.17Å	1.18Å
C9	S	sing	1.76Å	1.76Å
O1	S	doub	1.42Å	1.45Å
O2	S	doub	1.42Å	1.46Å
S	N	sing	1.66Å	1.77Å
C10	N	sing	1.47Å	1.50Å
C10	C13	sing	1.54Å	1.51Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
N	C11	sing	1.47Å	1.50Å
C11	C12	sing	1.55Å	1.53Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	C13	sing	1.55Å	1.52Å
C12	S1	sing	1.81Å	1.78Å
C12	H12	sing	1.09Å	1.10Å
S1	HS1	sing	1.35Å	1.30Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C4	119.7°	119.9°
C1	C	H	120.2°	120.0°
C	C1	C9	119.4°	120.1°
C	C1	H1	120.3°	119.9°
C4	C	H	120.1°	120.0°
C	C4	C3	119.3°	119.9°
C	C4	O	127.3°	120.0°
C9	C1	H1	120.3°	120.0°
C1	C9	C2	119.8°	120.1°
C1	C9	S	123.6°	120.0°
C9	C2	C3	121.0°	120.1°
C9	C2	H2	119.5°	119.9°
C2	C9	S	116.6°	119.9°
C3	C2	H2	119.5°	120.0°
C2	C3	C4	120.8°	119.9°
C2	C3	H3	119.6°	120.1°
C4	C3	H3	119.6°	120.0°
C3	C4	O	113.4°	120.1°
C4	O	C5	119.6°	117.0°
O	C5	C8	107.1°	109.4°
O	C5	H51	110.3°	109.5°
O	C5	H52	110.8°	109.5°
C8	C5	H51	110.2°	109.5°
C8	C5	H52	110.8°	109.5°
C5	C8	C7	173.0°	179.9°
H51	C5	H52	107.7°	109.5°
C7	C6	H61	109.5°	109.5°
C7	C6	H62	109.5°	109.4°
C7	C6	H63	109.4°	109.5°
C6	C7	C8	179.2°	179.9°
H61	C6	H62	109.4°	109.5°
H61	C6	H63	109.5°	109.4°
H62	C6	H63	109.5°	109.5°
C9	S	O1	101.5°	106.4°
C9	S	O2	112.6°	106.3°
C9	S	N	110.2°	107.2°
O1	S	O2	118.3°	123.2°
O1	S	N	112.8°	106.4°
O2	S	N	101.7°	106.4°
S	N	C10	120.0°	125.7°
S	N	C11	112.1°	125.7°
N	C10	C13	103.1°	107.3°
N	C10	H101	111.7°	109.9°
N	C10	H102	113.0°	109.9°
C10	N	C11	102.1°	108.7°
C13	C10	H101	111.7°	109.9°
C13	C10	H102	113.0°	109.9°
C10	C13	C12	111.3°	103.0°
C10	C13	H131	108.9°	110.7°
C10	C13	H132	108.5°	110.7°
H101	C10	H102	104.6°	110.0°
N	C11	C12	105.2°	104.8°
N	C11	H111	110.9°	110.4°
N	C11	H112	111.9°	110.4°
C12	C11	H111	110.9°	110.3°
C12	C11	H112	111.8°	110.4°
C11	C12	C13	94.7°	101.5°
C11	C12	S1	118.4°	111.0°
C11	C12	H12	122.1°	111.0°
H111	C11	H112	106.2°	110.4°
C13	C12	S1	126.6°	111.0°
C13	C12	H12	112.7°	111.0°
C12	C13	H131	108.9°	110.7°
C12	C13	H132	108.5°	110.7°
S1	C12	H12	85.1°	110.9°
C12	S1	HS1	109.5°	103.0°
H131	C13	H132	110.9°	110.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C4	H	180.0°	179.7°
C	C1	C9	H1	180.0°	180.0°
C	C1	C9	C2	0.4°	0.0°
C1	C	C4	C3	0.0°	0.0°
C1	C	C4	O	179.8°	180.0°
C	C1	C9	S	178.7°	180.0°
C4	C	C1	C9	0.3°	0.1°
C4	C	C1	H1	179.7°	180.0°
C	C4	C3	C2	0.3°	0.0°
C	C4	C3	O	179.9°	180.0°
C	C4	C3	H3	179.8°	180.0°
C	C4	O	C5	0.8°	180.0°
H	C	C1	C9	179.6°	179.7°
H	C	C1	H1	0.3°	0.3°
H	C	C4	C3	180.0°	179.7°
H	C	C4	O	0.2°	0.3°
C1	C9	C2	S	179.2°	180.0°
C1	C9	C2	C3	0.2°	0.0°
C1	C9	C2	H2	179.8°	179.9°
C1	C9	S	O1	33.2°	156.5°
C1	C9	S	O2	160.7°	23.5°
C1	C9	S	N	86.6°	90.0°
H1	C1	C9	C2	179.6°	180.0°
H1	C1	C9	S	1.3°	0.0°
C9	C2	C3	H2	180.0°	180.0°
C9	C2	C3	C4	0.2°	0.0°
C9	C2	C3	H3	179.9°	180.0°
C2	C9	S	O1	147.7°	23.5°
C2	C9	S	O2	20.2°	156.5°
C2	C9	S	N	92.6°	90.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	O	179.6°	180.0°
C3	C2	C9	S	179.0°	180.0°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	H3	0.2°	0.0°
H2	C2	C9	S	1.0°	0.1°
C3	C4	O	C5	179.0°	0.0°
H3	C3	C4	O	0.4°	0.1°
C4	O	C5	C8	85.0°	180.0°
C4	O	C5	H51	35.0°	60.0°
C4	O	C5	H52	154.1°	60.0°
O	C5	C8	H51	120.0°	120.0°
O	C5	C8	H52	120.9°	120.0°
O	C5	H51	H52	121.0°	120.0°
O	C5	C8	C7	33.8°	160.9°
C8	C5	H51	H52	121.0°	120.0°
C5	C8	C7	C6	40.9°	154.3°
H51	C5	C8	C7	86.2°	79.1°
H52	C5	C8	C7	154.7°	40.9°
C7	C6	H61	H62	120.0°	120.0°
C7	C6	H61	H63	120.0°	120.0°
C7	C6	H62	H63	120.0°	120.0°
H61	C6	H62	H63	120.0°	120.0°
H61	C6	C7	C8	21.6°	135.2°
H62	C6	C7	C8	141.6°	104.8°
H63	C6	C7	C8	98.4°	15.2°
C9	S	O1	O2	123.8°	122.9°
C9	S	O1	N	117.9°	114.1°
C9	S	O2	N	117.9°	114.0°
C9	S	N	C10	152.6°	90.1°
C9	S	N	C11	32.8°	90.0°
O1	S	O2	N	124.1°	123.0°
O1	S	N	C10	94.7°	23.5°
O1	S	N	C11	145.5°	156.5°
O2	S	N	C10	33.0°	156.5°
O2	S	N	C11	86.8°	23.5°
S	N	C10	C11	124.7°	179.9°
S	N	C10	C13	99.8°	178.9°
S	N	C10	H101	140.1°	61.7°
S	N	C10	H102	22.5°	59.4°
S	N	C11	C12	82.9°	155.8°
S	N	C11	H111	37.1°	37.0°
S	N	C11	H112	155.5°	85.3°
N	C10	C13	H101	120.0°	119.4°
N	C10	C13	H102	122.3°	119.5°
N	C10	H101	H102	122.6°	121.1°
C10	N	C11	C12	46.9°	24.1°
C10	N	C11	H111	166.9°	142.9°
C10	N	C11	H112	74.7°	94.7°
N	C10	C13	C12	4.4°	22.2°
N	C10	C13	H131	115.6°	96.2°
N	C10	C13	H132	123.7°	140.5°
C13	C10	H101	H102	122.6°	121.1°
C13	C10	N	C11	24.8°	1.1°
C10	C13	C12	C11	30.4°	35.5°
C10	C13	C12	H131	120.0°	118.4°
C10	C13	C12	H132	119.2°	118.4°
C10	C13	C12	S1	161.4°	153.6°
C10	C13	C12	H12	97.4°	82.6°
C10	C13	H131	H132	119.2°	123.2°
H101	C10	N	C11	95.2°	118.4°
H101	C10	C13	C12	124.4°	141.6°
H101	C10	C13	H131	4.4°	23.2°
H101	C10	C13	H132	116.3°	100.0°
H102	C10	N	C11	147.2°	120.5°
H102	C10	C13	C12	117.9°	97.2°
H102	C10	C13	H131	122.1°	144.4°
H102	C10	C13	H132	1.3°	21.1°
N	C11	C12	H111	120.0°	118.8°
N	C11	C12	H112	121.6°	118.9°
N	C11	H111	H112	121.7°	122.3°
N	C11	C12	C13	46.2°	37.0°
N	C11	C12	S1	177.3°	155.1°
N	C11	C12	H12	74.4°	81.0°
C12	C11	H111	H112	121.7°	122.3°
C11	C12	C13	S1	131.0°	118.1°
C11	C12	C13	H12	127.8°	118.1°
C11	C12	S1	H12	124.1°	123.9°
C11	C12	S1	HS1	108.5°	180.0°
C11	C12	C13	H131	89.5°	82.9°
C11	C12	C13	H132	149.7°	153.9°
H111	C11	C12	C13	166.2°	155.8°
H111	C11	C12	S1	57.3°	86.1°
H111	C11	C12	H12	45.6°	37.8°
H112	C11	C12	C13	75.4°	81.9°
H112	C11	C12	S1	61.0°	36.2°
H112	C11	C12	H12	164.0°	160.1°
C13	C12	S1	H12	114.8°	123.9°
C13	C12	S1	HS1	130.3°	67.8°
C12	C13	H131	H132	119.3°	123.2°
S1	C12	C13	H131	41.4°	35.2°
S1	C12	C13	H132	79.4°	88.1°
H12	C12	S1	HS1	15.6°	56.1°
H12	C12	C13	H131	142.7°	159.0°
H12	C12	C13	H132	21.8°	35.8°

Definition date:	2007-02-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB