367

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	doub	1.40Å	1.42Å	Aromatic
C01	C06	sing	1.41Å	1.44Å	Aromatic
C01	C10	sing	1.40Å	1.43Å	Aromatic
C02	C03	sing	1.40Å	1.44Å	Aromatic
C02	N20	sing	1.40Å	1.38Å
C03	C04	doub	1.39Å	1.42Å	Aromatic
C03	H03	sing	1.09Å	1.08Å
C04	C05	sing	1.39Å	1.42Å	Aromatic
C04	H04	sing	1.09Å	1.08Å
C05	C06	doub	1.40Å	1.43Å	Aromatic
C05	H05	sing	1.09Å	1.08Å
C06	C13	sing	1.40Å	1.41Å	Aromatic
C10	C11	doub	1.39Å	1.42Å	Aromatic
C10	H10	sing	1.09Å	1.08Å
C11	C14	sing	1.39Å	1.43Å	Aromatic
C11	C17	sing	1.45Å	1.48Å
C13	C14	doub	1.39Å	1.41Å	Aromatic
C13	H13	sing	1.09Å	1.08Å
C14	H14	sing	1.09Å	1.08Å
C17	N18	doub	1.32Å	1.27Å
C17	N19	sing	1.39Å	1.33Å
N18	H18	sing	1.02Å	1.00Å
N19	H191	sing	1.01Å	1.00Å
N19	H192	sing	1.01Å	1.00Å
N20	C21	sing	1.41Å	1.44Å
N20	H20	sing	1.02Å	1.00Å
C21	O22	doub	1.23Å	1.21Å
C21	C27	sing	1.47Å	1.49Å
C27	C28	doub	1.39Å	1.43Å	Aromatic
C27	C32	sing	1.39Å	1.42Å	Aromatic
C28	C29	sing	1.39Å	1.42Å	Aromatic
C28	H28	sing	1.09Å	1.08Å
C29	C30	doub	1.40Å	1.43Å	Aromatic
C29	H29	sing	1.09Å	1.08Å
C30	C31	sing	1.39Å	1.42Å	Aromatic
C30	H30	sing	1.09Å	1.08Å
C31	C32	doub	1.39Å	1.43Å	Aromatic
C31	S36	sing	1.75Å	1.77Å
C32	H32	sing	1.09Å	1.08Å
S36	O38	sing	1.64Å	1.55Å
S36	O42	doub	1.45Å	1.49Å
S36	O43	doub	1.46Å	1.42Å
O38	C44	sing	1.42Å	124.81Å
C44	C45	sing	1.52Å	0.00Å
C44	H441	sing	1.09Å	0.00Å
C44	H442	sing	1.09Å	0.00Å
C45	C46	sing	1.52Å	0.00Å
C45	H451	sing	1.10Å	0.00Å
C45	H452	sing	1.10Å	0.00Å
C46	O47	sing	1.42Å	0.00Å
C46	H461	sing	1.09Å	0.00Å
C46	H462	sing	1.09Å	0.00Å
O47	H47	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	C06	118.9°	119.3°
C02	C01	C10	122.3°	121.4°
C01	C02	C03	119.4°	120.6°
C01	C02	N20	121.4°	121.8°
C06	C01	C10	118.7°	119.3°
C01	C06	C05	120.5°	119.3°
C01	C06	C13	119.6°	119.3°
C01	C10	C11	121.1°	120.7°
C01	C10	H10	119.4°	120.9°
C03	C02	N20	119.1°	117.5°
C02	C03	C04	121.5°	120.0°
C02	C03	H03	119.2°	120.7°
C02	N20	C21	130.1°	128.3°
C02	N20	H20	115.0°	115.8°
C04	C03	H03	119.2°	119.3°
C03	C04	C05	118.9°	120.1°
C03	C04	H04	120.6°	120.0°
C05	C04	H04	120.5°	119.9°
C04	C05	C06	120.8°	120.7°
C04	C05	H05	119.6°	118.8°
C06	C05	H05	119.6°	120.5°
C05	C06	C13	119.9°	121.4°
C06	C13	C14	121.0°	120.6°
C06	C13	H13	119.5°	120.6°
C11	C10	H10	119.4°	118.4°
C10	C11	C14	119.0°	120.0°
C10	C11	C17	120.2°	120.1°
C14	C11	C17	120.8°	119.9°
C11	C14	C13	120.5°	120.1°
C11	C14	H14	119.8°	120.6°
C11	C17	N18	124.8°	117.9°
C11	C17	N19	124.1°	124.5°
C14	C13	H13	119.5°	118.8°
C13	C14	H14	119.8°	119.3°
N18	C17	N19	111.1°	117.6°
C17	N18	H18	110.5°	109.6°
C17	N19	H191	110.5°	121.5°
C17	N19	H192	124.7°	122.2°
H191	N19	H192	124.8°	116.3°
C21	N20	H20	115.0°	115.9°
N20	C21	O22	120.2°	124.1°
N20	C21	C27	119.7°	114.9°
O22	C21	C27	120.1°	121.0°
C21	C27	C28	121.0°	119.3°
C21	C27	C32	118.6°	119.4°
C28	C27	C32	120.3°	121.3°
C27	C28	C29	119.1°	119.4°
C27	C28	H28	120.4°	121.3°
C27	C32	C31	121.5°	119.4°
C27	C32	H32	119.3°	120.6°
C29	C28	H28	120.4°	119.4°
C28	C29	C30	119.6°	120.0°
C28	C29	H29	120.2°	120.0°
C30	C29	H29	120.2°	120.0°
C29	C30	C31	122.2°	120.0°
C29	C30	H30	118.9°	119.4°
C31	C30	H30	118.9°	120.6°
C30	C31	C32	117.3°	120.0°
C30	C31	S36	123.7°	120.0°
C32	C31	S36	119.0°	120.0°
C31	C32	H32	119.3°	120.0°
C31	S36	O38	103.3°	104.8°
C31	S36	O42	104.3°	106.7°
C31	S36	O43	105.5°	107.7°
O38	S36	O42	111.5°	108.5°
O38	S36	O43	107.7°	107.3°
S36	O38	C44	121.6°	119.5°
O42	S36	O43	122.6°	120.7°
O38	C44	C45	90.0°	109.8°
O38	C44	H441	90.0°	107.9°
O38	C44	H442	90.0°	108.5°
C45	C44	H441	90.0°	110.8°
C45	C44	H442	90.0°	111.4°
C44	C45	C46	90.0°	112.0°
C44	C45	H451	90.0°	110.0°
C44	C45	H452	90.0°	110.1°
H441	C44	H442	90.0°	108.3°
C46	C45	H451	90.0°	110.0°
C46	C45	H452	90.0°	109.9°
C45	C46	O47	90.0°	108.9°
C45	C46	H461	90.0°	110.9°
C45	C46	H462	90.0°	110.9°
H451	C45	H452	90.0°	104.6°
O47	C46	H461	90.0°	108.6°
O47	C46	H462	90.0°	108.6°
C46	O47	H47	90.0°	106.7°
H461	C46	H462	90.0°	109.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	C06	C10	179.8°	180.0°
C01	C02	C03	N20	179.1°	179.9°
C01	C02	C03	C04	0.5°	0.1°
C01	C02	C03	H03	179.6°	180.0°
C02	C01	C06	C05	0.1°	0.0°
C02	C01	C06	C13	180.0°	180.0°
C02	C01	C10	C11	180.0°	179.9°
C02	C01	C10	H10	0.1°	0.1°
C01	C02	N20	C21	117.3°	150.0°
C01	C02	N20	H20	62.7°	30.1°
C06	C01	C02	C03	0.3°	0.0°
C06	C01	C02	N20	178.8°	179.9°
C01	C06	C05	C04	0.4°	0.1°
C01	C06	C05	C13	179.9°	179.9°
C01	C06	C05	H05	179.6°	180.0°
C06	C01	C10	C11	0.2°	0.1°
C06	C01	C10	H10	179.7°	180.0°
C01	C06	C13	C14	0.0°	0.1°
C01	C06	C13	H13	180.0°	180.0°
C10	C01	C02	C03	179.9°	179.9°
C10	C01	C02	N20	1.0°	0.0°
C10	C01	C06	C05	179.7°	NaN°
C10	C01	C06	C13	0.2°	0.1°
C01	C10	C11	H10	180.0°	179.9°
C01	C10	C11	C14	0.1°	0.1°
C01	C10	C11	C17	179.6°	179.9°
C02	C03	C04	H03	180.0°	179.9°
C02	C03	C04	C05	0.1°	0.0°
C02	C03	C04	H04	179.9°	179.9°
C03	C02	N20	C21	61.8°	29.9°
C03	C02	N20	H20	118.2°	150.0°
N20	C02	C03	C04	178.7°	180.0°
N20	C02	C03	H03	1.3°	0.1°
C02	N20	C21	H20	180.0°	179.9°
C02	N20	C21	O22	176.9°	0.0°
C02	N20	C21	C27	1.8°	178.2°
C03	C04	C05	H04	180.0°	179.9°
C03	C04	C05	C06	0.3°	0.1°
C03	C04	C05	H05	179.7°	180.0°
H03	C03	C04	C05	179.9°	179.9°
H03	C03	C04	H04	0.1°	0.0°
C04	C05	C06	H05	180.0°	179.9°
C04	C05	C06	C13	179.7°	180.0°
H04	C04	C05	C06	179.7°	180.0°
H04	C04	C05	H05	0.3°	0.1°
C05	C06	C13	C14	179.9°	180.0°
C05	C06	C13	H13	0.2°	0.1°
H05	C05	C06	C13	0.3°	0.1°
C06	C13	C14	C11	0.1°	0.1°
C06	C13	C14	H13	180.0°	180.0°
C06	C13	C14	H14	179.9°	180.0°
C10	C11	C14	C17	179.5°	180.0°
C10	C11	C14	C13	0.1°	0.1°
C10	C11	C14	H14	179.9°	180.0°
C10	C11	C17	N18	152.7°	0.0°
C10	C11	C17	N19	27.8°	180.0°
H10	C10	C11	C14	179.9°	180.0°
H10	C10	C11	C17	0.4°	0.0°
C11	C14	C13	H14	180.0°	179.9°
C11	C14	C13	H13	179.9°	180.0°
C14	C11	C17	N18	27.8°	180.0°
C14	C11	C17	N19	151.7°	0.0°
C17	C11	C14	C13	179.4°	179.9°
C17	C11	C14	H14	0.6°	0.0°
C11	C17	N18	N19	179.6°	180.0°
C11	C17	N18	H18	180.0°	179.9°
C11	C17	N19	H191	0.3°	179.8°
C11	C17	N19	H192	179.7°	1.0°
H13	C13	C14	H14	0.1°	0.1°
N18	C17	N19	H191	179.9°	0.2°
N18	C17	N19	H192	0.2°	179.0°
N19	C17	N18	H18	0.4°	0.1°
C17	N19	H191	H192	180.0°	179.3°
N20	C21	O22	C27	178.7°	178.1°
N20	C21	C27	C28	72.0°	153.1°
N20	C21	C27	C32	106.3°	27.0°
H20	N20	C21	O22	3.1°	179.9°
H20	N20	C21	C27	178.2°	1.9°
O22	C21	C27	C28	109.3°	28.7°
O22	C21	C27	C32	72.4°	151.3°
C21	C27	C28	C32	178.2°	179.9°
C21	C27	C28	C29	178.2°	180.0°
C21	C27	C28	H28	1.8°	0.1°
C21	C27	C32	C31	178.0°	179.9°
C21	C27	C32	H32	2.0°	0.0°
C27	C28	C29	H28	180.0°	180.0°
C27	C28	C29	C30	0.5°	0.1°
C27	C28	C29	H29	179.6°	179.9°
C28	C27	C32	C31	0.2°	0.0°
C28	C27	C32	H32	179.8°	180.0°
C32	C27	C28	C29	0.0°	0.0°
C32	C27	C28	H28	180.0°	180.0°
C27	C32	C31	C30	0.1°	0.0°
C27	C32	C31	H32	180.0°	180.0°
C27	C32	C31	S36	179.5°	179.9°
C28	C29	C30	H29	180.0°	179.8°
C28	C29	C30	C31	0.7°	0.1°
C28	C29	C30	H30	179.3°	179.9°
H28	C28	C29	C30	179.6°	180.0°
H28	C28	C29	H29	0.4°	0.1°
C29	C30	C31	H30	180.0°	180.0°
C29	C30	C31	C32	0.4°	0.0°
C29	C30	C31	S36	179.9°	179.9°
H29	C29	C30	C31	179.4°	179.9°
H29	C29	C30	H30	0.6°	0.1°
C30	C31	C32	S36	179.6°	179.9°
C30	C31	C32	H32	180.0°	180.0°
C30	C31	S36	O38	114.0°	90.0°
C30	C31	S36	O42	129.3°	155.1°
C30	C31	S36	O43	1.0°	24.1°
H30	C30	C31	C32	179.6°	180.0°
H30	C30	C31	S36	0.1°	0.0°
C32	C31	S36	O38	65.6°	90.1°
C32	C31	S36	O42	51.1°	24.9°
C32	C31	S36	O43	178.6°	155.8°
S36	C31	C32	H32	0.5°	0.1°
C31	S36	O38	O42	111.5°	113.7°
C31	S36	O38	O43	111.4°	114.3°
C31	S36	O42	O43	119.4°	123.2°
C31	S36	O38	C44	64.0°	180.0°
O38	S36	O42	O43	129.8°	124.4°
S36	O38	C44	C45	90.0°	180.0°
S36	O38	C44	H441	90.0°	59.1°
S36	O38	C44	H442	90.0°	58.0°
O42	S36	O38	C44	47.5°	66.3°
O43	S36	O38	C44	175.4°	65.6°
O38	C44	C45	H441	90.0°	119.2°
O38	C44	C45	H442	90.0°	120.3°
O38	C44	H441	H442	90.0°	117.3°
O38	C44	C45	C46	90.0°	179.1°
O38	C44	C45	H451	90.0°	56.5°
O38	C44	C45	H452	90.0°	58.2°
C45	C44	H441	H442	90.0°	122.4°
C44	C45	C46	H451	90.0°	122.7°
C44	C45	C46	H452	90.0°	122.7°
C44	C45	H451	H452	90.0°	118.1°
C44	C45	C46	O47	90.0°	179.4°
C44	C45	C46	H461	90.0°	60.0°
C44	C45	C46	H462	90.0°	61.2°
H441	C44	C45	C46	90.0°	60.0°
H441	C44	C45	H451	90.0°	62.7°
H441	C44	C45	H452	90.0°	177.4°
H442	C44	C45	C46	90.0°	60.6°
H442	C44	C45	H451	90.0°	176.7°
H442	C44	C45	H452	90.0°	62.0°
C46	C45	H451	H452	90.0°	118.0°
C45	C46	O47	H461	90.0°	120.8°
C45	C46	O47	H462	90.0°	120.8°
C45	C46	H461	H462	90.0°	122.3°
C45	C46	O47	H47	90.0°	111.2°
H451	C45	C46	O47	90.0°	56.7°
H451	C45	C46	H461	90.0°	62.7°
H451	C45	C46	H462	90.0°	176.1°
H452	C45	C46	O47	90.0°	57.9°
H452	C45	C46	H461	90.0°	177.3°
H452	C45	C46	H462	90.0°	61.5°
O47	C46	H461	H462	90.0°	118.1°
H461	C46	O47	H47	90.0°	128.0°
H462	C46	O47	H47	90.0°	9.6°

Definition date:	2005-06-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB