BSB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	doub	1.38Å	1.41Å	Aromatic
C01	C06	sing	1.40Å	1.41Å	Aromatic
C01	H01C	sing	1.08Å	1.10Å
C02	C03	sing	1.38Å	1.45Å	Aromatic
C02	H02C	sing	1.08Å	1.10Å
C03	C04	doub	1.38Å	1.42Å	Aromatic
C03	S11	sing	1.76Å	1.80Å
C04	C05	sing	1.38Å	1.41Å	Aromatic
C04	H04C	sing	1.08Å	1.10Å
C05	C06	doub	1.39Å	1.38Å	Aromatic
C05	H05C	sing	1.08Å	1.10Å
C06	C07	sing	1.48Å	1.52Å
C07	O08	doub	1.22Å	1.22Å
C07	N09	sing	1.35Å	1.39Å
N09	C10	sing	1.47Å	1.46Å
N09	H09N	sing	0.97Å	1.02Å
C10	C15	sing	1.51Å	1.44Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.11Å
S11	NP2	sing	1.66Å	1.59Å
S11	O13	doub	1.42Å	1.50Å
S11	O14	doub	1.42Å	1.44Å
NP2	HNP1	sing	0.97Å	1.02Å
NP2	HNP2	sing	0.97Å	1.02Å
C15	C16	doub	1.38Å	1.44Å	Aromatic
C15	C20	sing	1.38Å	1.45Å	Aromatic
C16	C17	sing	1.38Å	1.43Å	Aromatic
C16	H16C	sing	1.08Å	1.10Å
C17	C18	doub	1.38Å	1.42Å	Aromatic
C17	H17C	sing	1.08Å	1.10Å
C18	C19	sing	1.38Å	1.45Å	Aromatic
C18	H18C	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.46Å	Aromatic
C19	H19C	sing	1.08Å	1.10Å
C20	H20C	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	C06	122.9°	119.8°
C02	C01	H01C	118.7°	120.0°
C01	C02	C03	117.0°	120.1°
C01	C02	H02C	120.4°	119.9°
C06	C01	H01C	118.5°	120.1°
C01	C06	C05	119.7°	119.7°
C01	C06	C07	119.0°	120.1°
C03	C02	H02C	122.6°	119.9°
C02	C03	C04	119.0°	120.3°
C02	C03	S11	116.7°	119.9°
C04	C03	S11	124.3°	119.8°
C03	C04	C05	121.8°	120.1°
C03	C04	H04C	119.6°	120.0°
C03	S11	NP2	116.0°	107.4°
C03	S11	O13	98.0°	105.8°
C03	S11	O14	99.5°	105.7°
C05	C04	H04C	118.6°	119.9°
C04	C05	C06	119.6°	119.8°
C04	C05	H05C	121.0°	120.0°
C06	C05	H05C	119.3°	120.1°
C05	C06	C07	121.3°	120.1°
C06	C07	O08	119.5°	120.0°
C06	C07	N09	119.8°	120.0°
O08	C07	N09	120.7°	120.0°
C07	N09	C10	128.2°	120.0°
C07	N09	H09N	113.0°	120.0°
C10	N09	H09N	118.8°	120.0°
N09	C10	C15	116.2°	109.4°
N09	C10	H101	109.8°	109.4°
N09	C10	H102	109.8°	109.4°
C15	C10	H101	109.8°	109.5°
C15	C10	H102	109.8°	109.5°
C10	C15	C16	118.3°	120.0°
C10	C15	C20	122.0°	120.0°
H101	C10	H102	100.4°	109.5°
NP2	S11	O13	115.4°	105.8°
NP2	S11	O14	118.0°	105.8°
S11	NP2	HNP1	116.0°	120.0°
S11	NP2	HNP2	109.8°	120.0°
O13	S11	O14	107.1°	125.4°
HNP1	NP2	HNP2	109.9°	120.0°
C16	C15	C20	119.6°	120.0°
C15	C16	C17	122.1°	120.0°
C15	C16	H16C	119.6°	120.1°
C15	C20	C19	118.7°	120.0°
C15	C20	H20C	120.2°	120.0°
C17	C16	H16C	118.3°	119.9°
C16	C17	C18	118.6°	120.0°
C16	C17	H17C	120.8°	120.0°
C18	C17	H17C	120.6°	120.0°
C17	C18	C19	121.3°	119.9°
C17	C18	H18C	118.3°	120.1°
C19	C18	H18C	120.4°	120.0°
C18	C19	C20	119.7°	120.0°
C18	C19	H19C	119.9°	119.9°
C20	C19	H19C	120.4°	120.0°
C19	C20	H20C	121.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	C06	H01C	179.9°	179.9°
C01	C02	C03	H02C	180.0°	180.0°
C01	C02	C03	C04	0.2°	0.2°
C01	C02	C03	S11	179.6°	179.9°
C02	C01	C06	C05	0.2°	0.0°
C02	C01	C06	C07	179.6°	179.9°
C06	C01	C02	C03	0.1°	0.1°
C06	C01	C02	H02C	179.9°	180.0°
C01	C06	C05	C04	0.3°	0.3°
C01	C06	C05	C07	179.8°	180.0°
C01	C06	C05	H05C	179.7°	180.0°
C01	C06	C07	O08	179.9°	0.0°
C01	C06	C07	N09	0.2°	179.9°
H01C	C01	C02	C03	180.0°	180.0°
H01C	C01	C02	H02C	0.0°	0.1°
H01C	C01	C06	C05	179.7°	180.0°
H01C	C01	C06	C07	0.4°	0.0°
C02	C03	C04	S11	179.9°	179.7°
C02	C03	C04	C05	0.1°	0.5°
C02	C03	C04	H04C	179.9°	180.0°
C02	C03	S11	NP2	42.4°	90.0°
C02	C03	S11	O13	165.8°	22.6°
C02	C03	S11	O14	85.3°	157.4°
H02C	C02	C03	C04	179.7°	179.7°
H02C	C02	C03	S11	0.4°	0.0°
C03	C04	C05	H04C	180.0°	179.5°
C03	C04	C05	C06	0.2°	0.5°
C03	C04	C05	H05C	179.8°	179.7°
C04	C03	S11	NP2	137.8°	90.3°
C04	C03	S11	O13	14.3°	157.1°
C04	C03	S11	O14	94.6°	22.3°
S11	C03	C04	C05	179.7°	179.8°
S11	C03	C04	H04C	0.3°	0.3°
C03	S11	NP2	O13	113.7°	112.6°
C03	S11	NP2	O14	117.8°	112.6°
C03	S11	O13	O14	102.6°	123.1°
C03	S11	NP2	HNP1	180.0°	180.0°
C03	S11	NP2	HNP2	54.7°	0.3°
C04	C05	C06	H05C	180.0°	179.7°
C04	C05	C06	C07	179.5°	179.8°
H04C	C04	C05	C06	179.8°	180.0°
H04C	C04	C05	H05C	0.2°	0.2°
C05	C06	C07	O08	0.1°	180.0°
C05	C06	C07	N09	179.6°	0.1°
H05C	C05	C06	C07	0.5°	0.0°
C06	C07	O08	N09	179.7°	180.0°
C06	C07	N09	C10	179.6°	180.0°
C06	C07	N09	H09N	0.4°	0.1°
O08	C07	N09	C10	0.1°	0.0°
O08	C07	N09	H09N	179.9°	179.9°
C07	N09	C10	H09N	180.0°	179.9°
C07	N09	C10	C15	91.0°	180.0°
C07	N09	C10	H101	143.7°	60.0°
C07	N09	C10	H102	34.3°	60.0°
N09	C10	C15	H101	125.3°	120.0°
N09	C10	C15	H102	125.3°	120.0°
N09	C10	H101	H102	115.5°	120.0°
N09	C10	C15	C16	24.6°	90.1°
N09	C10	C15	C20	155.6°	90.3°
H09N	N09	C10	C15	89.1°	0.1°
H09N	N09	C10	H101	36.2°	119.9°
H09N	N09	C10	H102	145.7°	120.1°
C15	C10	H101	H102	115.5°	120.1°
C10	C15	C16	C20	179.8°	179.5°
C10	C15	C16	C17	179.8°	180.0°
C10	C15	C16	H16C	0.2°	0.2°
C10	C15	C20	C19	179.8°	179.8°
C10	C15	C20	H20C	0.3°	0.3°
H101	C10	C15	C16	149.9°	29.8°
H101	C10	C15	C20	30.3°	149.7°
H102	C10	C15	C16	100.7°	149.9°
H102	C10	C15	C20	79.1°	29.6°
NP2	S11	O13	O14	133.6°	123.2°
S11	NP2	HNP1	HNP2	125.3°	179.7°
O13	S11	NP2	HNP1	66.3°	67.3°
O13	S11	NP2	HNP2	168.4°	112.3°
O14	S11	NP2	HNP1	62.1°	67.5°
O14	S11	NP2	HNP2	63.1°	112.9°
C15	C16	C17	H16C	180.0°	179.8°
C15	C16	C17	C18	0.1°	0.1°
C15	C16	C17	H17C	179.9°	179.8°
C16	C15	C20	C19	0.0°	0.6°
C16	C15	C20	H20C	180.0°	179.9°
C20	C15	C16	C17	0.0°	0.4°
C20	C15	C16	H16C	180.0°	179.8°
C15	C20	C19	C18	0.0°	0.5°
C15	C20	C19	H20C	179.9°	179.5°
C15	C20	C19	H19C	180.0°	179.7°
C16	C17	C18	H17C	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C16	C17	C18	H18C	179.9°	180.0°
H16C	C16	C17	C18	180.0°	179.9°
H16C	C16	C17	H17C	0.1°	0.1°
C17	C18	C19	H18C	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.2°
C17	C18	C19	H19C	179.9°	180.0°
H17C	C17	C18	C19	179.9°	180.0°
H17C	C17	C18	H18C	0.2°	0.0°
C18	C19	C20	H19C	180.0°	179.8°
C18	C19	C20	H20C	180.0°	180.0°
H18C	C18	C19	C20	179.9°	179.9°
H18C	C18	C19	H19C	0.1°	0.0°
H19C	C19	C20	H20C	0.0°	0.2°

Definition date:	2000-10-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1G4O