BXW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O19	C20	sing	1.35Å	1.37Å
O22	C20	doub	1.22Å	1.23Å
C20	C21	sing	1.47Å	1.51Å
C23	C21	doub	1.40Å	1.39Å	Aromatic
C21	C25	sing	1.40Å	1.39Å	Aromatic
O19	HO19	sing	0.97Å	0.95Å
C23	C24	sing	1.38Å	1.40Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	C27	doub	1.39Å	1.41Å	Aromatic
C24	H24	sing	1.08Å	1.08Å
C25	C26	doub	1.38Å	1.39Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C27	C26	sing	1.40Å	1.42Å	Aromatic
C26	S31	sing	1.77Å	1.78Å
C27	N28	sing	1.39Å	1.42Å
N28	C29	sing	1.33Å	1.39Å
N28	HN28	sing	0.97Å	1.00Å
C30	C29	sing	1.50Å	1.52Å
C29	O32	doub	1.21Å	1.22Å
S31	C30	sing	1.82Å	1.82Å
C30	H30	sing	1.09Å	1.10Å
C30	H30A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O19	C20	O22	121.0°	120.0°
O19	C20	C21	118.1°	120.0°
C20	O19	HO19	109.5°	117.0°
O22	C20	C21	120.8°	120.0°
C20	C21	C23	125.0°	120.2°
C20	C21	C25	116.7°	120.2°
C23	C21	C25	118.2°	119.6°
C21	C23	C24	122.0°	120.3°
C21	C23	H23	119.0°	119.8°
C21	C25	C26	121.5°	119.8°
C21	C25	H25	119.3°	120.0°
C24	C23	H23	119.0°	119.9°
C23	C24	C27	119.8°	120.5°
C23	C24	H24	120.1°	119.8°
C27	C24	H24	120.1°	119.8°
C24	C27	C26	118.3°	119.2°
C24	C27	N28	121.6°	119.2°
C26	C25	H25	119.3°	120.2°
C25	C26	C27	120.3°	120.6°
C25	C26	S31	115.9°	120.1°
C27	C26	S31	123.7°	119.3°
C26	C27	N28	120.1°	121.5°
C26	S31	C30	97.2°	101.6°
C27	N28	C29	124.0°	126.0°
C27	N28	HN28	118.0°	117.0°
C29	N28	HN28	118.0°	117.0°
N28	C29	C30	121.0°	123.4°
N28	C29	O32	118.5°	118.3°
C30	C29	O32	120.6°	118.3°
C29	C30	S31	113.2°	108.7°
C29	C30	H30	108.3°	109.6°
C29	C30	H30A	108.3°	109.5°
S31	C30	H30	108.2°	109.9°
S31	C30	H30A	108.3°	109.5°
H30	C30	H30A	110.7°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O19	C20	O22	C21	177.2°	179.9°
O19	C20	C21	C23	31.8°	0.3°
O19	C20	C21	C25	151.7°	180.0°
O22	C20	C21	C23	145.5°	179.8°
O22	C20	C21	C25	31.0°	0.0°
O22	C20	O19	HO19	0.0°	0.1°
C20	C21	C23	C25	176.4°	179.8°
C21	C20	O19	HO19	177.2°	180.0°
C20	C21	C23	C24	177.8°	179.9°
C20	C21	C23	H23	2.3°	0.1°
C20	C21	C25	C26	177.2°	179.9°
C20	C21	C25	H25	2.8°	0.0°
C21	C23	C24	H23	180.0°	180.0°
C21	C23	C24	C27	1.3°	0.1°
C21	C23	C24	H24	178.7°	180.0°
C23	C21	C25	C26	0.5°	0.2°
C23	C21	C25	H25	179.5°	179.8°
C25	C21	C23	C24	1.3°	0.2°
C25	C21	C23	H23	178.7°	179.8°
C21	C25	C26	H25	180.0°	180.0°
C21	C25	C26	C27	0.4°	0.1°
C21	C25	C26	S31	179.4°	179.8°
C23	C24	C27	H24	180.0°	179.9°
C23	C24	C27	C26	0.4°	0.0°
C23	C24	C27	N28	179.5°	179.6°
H23	C23	C24	C27	178.7°	179.9°
H23	C23	C24	H24	1.3°	0.0°
C24	C27	C26	C25	0.4°	0.0°
C24	C27	C26	N28	179.9°	179.6°
C24	C27	C26	S31	179.4°	179.9°
C24	C27	N28	C29	157.7°	157.8°
C24	C27	N28	HN28	22.3°	22.2°
H24	C24	C27	C26	179.6°	179.9°
H24	C24	C27	N28	0.5°	0.3°
C25	C26	C27	S31	179.8°	179.9°
C25	C26	C27	N28	179.7°	179.6°
C25	C26	S31	C30	148.9°	149.1°
H25	C25	C26	C27	179.6°	179.9°
H25	C25	C26	S31	0.6°	0.2°
C26	C27	N28	C29	22.2°	22.6°
C26	C27	N28	HN28	157.8°	157.3°
C27	C26	S31	C30	30.8°	30.8°
S31	C26	C27	N28	0.5°	0.5°
C26	S31	C30	C29	47.2°	45.1°
C26	S31	C30	H30	167.2°	74.9°
C26	S31	C30	H30A	72.8°	164.7°
C27	N28	C29	HN28	180.0°	180.0°
C27	N28	C29	C30	0.3°	1.0°
C27	N28	C29	O32	179.8°	179.0°
N28	C29	C30	O32	180.0°	180.0°
N28	C29	C30	S31	38.5°	35.3°
N28	C29	C30	H30	158.5°	84.8°
N28	C29	C30	H30A	81.5°	154.9°
HN28	N28	C29	C30	179.8°	179.0°
HN28	N28	C29	O32	0.2°	1.0°
C29	C30	S31	H30	120.0°	119.9°
C29	C30	S31	H30A	120.0°	119.7°
C29	C30	H30	H30A	118.5°	120.2°
O32	C29	C30	S31	141.4°	144.7°
O32	C29	C30	H30	21.4°	95.2°
O32	C29	C30	H30A	98.6°	25.1°
S31	C30	H30	H30A	118.5°	120.4°

Definition date:	2011-07-25
Last modified:	2012-04-06
Release status:	REL
Processing site:	RCSB
Derived from:	3SOS