11H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O20	S17	doub	1.42Å	1.45Å
O18	S17	doub	1.42Å	1.48Å
C14	C13	doub	1.38Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.41Å	Aromatic
S17	C15	sing	1.76Å	1.77Å
S17	O19	sing	1.52Å	1.45Å
C13	C12	sing	1.39Å	1.42Å	Aromatic
C15	C16	doub	1.39Å	1.40Å	Aromatic
O22	C21	doub	1.22Å	1.22Å
C12	C21	sing	1.48Å	1.52Å
C12	C11	doub	1.41Å	1.39Å	Aromatic
C16	C11	sing	1.39Å	1.42Å	Aromatic
C21	C23	sing	1.48Å	1.52Å
C11	C09	sing	1.48Å	1.52Å
C23	C24	doub	1.39Å	1.41Å	Aromatic
C23	C08	sing	1.41Å	1.39Å	Aromatic
C09	C08	sing	1.48Å	1.52Å
C09	O10	doub	1.21Å	1.22Å
C24	C05	sing	1.38Å	1.39Å	Aromatic
C08	C07	doub	1.39Å	1.43Å	Aromatic
O03	S02	doub	1.42Å	1.44Å
C05	S02	sing	1.76Å	1.76Å
C05	C06	doub	1.38Å	1.41Å	Aromatic
C07	C06	sing	1.39Å	1.40Å	Aromatic
S02	O01	doub	1.42Å	1.47Å
S02	O04	sing	1.52Å	1.44Å
C06	H1	sing	1.08Å	1.08Å
C07	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C24	H6	sing	1.08Å	1.08Å
O04	H7	sing	0.97Å	0.95Å
O19	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O20	S17	O18	112.6°	123.2°
O20	S17	C15	110.5°	106.4°
O20	S17	O19	101.6°	106.4°
O18	S17	C15	111.9°	106.4°
O18	S17	O19	113.0°	106.4°
C13	C14	C15	119.3°	120.4°
C14	C13	C12	120.1°	119.9°
C14	C13	H3	120.0°	120.1°
C13	C14	H4	120.4°	119.8°
C14	C15	S17	122.3°	119.8°
C14	C15	C16	120.7°	120.4°
C15	C14	H4	120.3°	119.8°
C15	S17	O19	106.6°	107.2°
S17	C15	C16	117.0°	119.8°
S17	O19	H8	109.5°	114.0°
C13	C12	C21	120.4°	120.6°
C13	C12	C11	120.5°	119.7°
C12	C13	H3	120.0°	120.1°
C15	C16	C11	120.2°	119.8°
C15	C16	H5	119.9°	120.1°
O22	C21	C12	120.6°	120.4°
O22	C21	C23	120.0°	120.4°
C21	C12	C11	119.2°	119.6°
C12	C21	C23	119.4°	119.2°
C12	C11	C16	119.3°	119.7°
C12	C11	C09	121.6°	119.7°
C16	C11	C09	119.1°	120.6°
C11	C16	H5	119.9°	120.1°
C21	C23	C24	118.9°	120.6°
C21	C23	C08	121.5°	119.7°
C11	C09	C08	119.2°	119.2°
C11	C09	O10	120.7°	120.4°
C24	C23	C08	119.7°	119.7°
C23	C24	C05	119.6°	119.8°
C23	C24	H6	120.2°	120.1°
C23	C08	C09	119.2°	119.7°
C23	C08	C07	120.7°	119.8°
C08	C09	O10	120.0°	120.4°
C09	C08	C07	120.1°	120.6°
C24	C05	S02	116.6°	119.8°
C24	C05	C06	121.3°	120.4°
C05	C24	H6	120.2°	120.1°
C08	C07	C06	119.1°	119.8°
C08	C07	H2	120.5°	120.1°
O03	S02	C05	114.7°	106.4°
O03	S02	O01	107.5°	123.1°
O03	S02	O04	106.9°	106.4°
S02	C05	C06	122.0°	119.8°
C05	S02	O01	103.8°	106.4°
C05	S02	O04	115.9°	107.3°
C05	C06	C07	119.7°	120.5°
C05	C06	H1	120.1°	119.7°
C07	C06	H1	120.2°	119.8°
C06	C07	H2	120.4°	120.2°
O01	S02	O04	107.5°	106.4°
S02	O04	H7	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	S17	O18	C15	125.2°	123.0°
O20	S17	O18	O19	114.4°	122.9°
O20	S17	C15	C14	26.6°	156.5°
O20	S17	C15	O19	109.6°	113.5°
O20	S17	C15	C16	151.6°	23.5°
O20	S17	O19	H8	0.0°	66.5°
O18	S17	C15	C14	99.7°	23.6°
O18	S17	C15	O19	124.1°	113.5°
O18	S17	C15	C16	82.1°	156.5°
O18	S17	O19	H8	120.9°	66.4°
C13	C14	C15	H4	180.0°	179.9°
C13	C14	C15	S17	178.4°	180.0°
C14	C13	C12	H3	180.0°	180.0°
C13	C14	C15	C16	0.4°	0.0°
C14	C13	C12	C21	179.7°	180.0°
C14	C13	C12	C11	0.1°	0.0°
C14	C15	S17	C16	178.1°	180.0°
C14	C15	S17	O19	136.2°	90.0°
C15	C14	C13	C12	0.1°	0.0°
C14	C15	C16	C11	0.5°	0.1°
C15	C14	C13	H3	180.0°	180.0°
C14	C15	C16	H5	179.6°	180.0°
S17	C15	C16	C11	178.6°	179.9°
S17	C15	C14	H4	1.6°	0.0°
S17	C15	C16	H5	1.4°	0.0°
C15	S17	O19	H8	115.8°	180.0°
O19	S17	C15	C16	42.0°	90.0°
C13	C12	C21	O22	0.2°	13.8°
C13	C12	C21	C11	179.9°	179.9°
C13	C12	C11	C16	0.0°	0.1°
C13	C12	C21	C23	179.7°	166.2°
C13	C12	C11	C09	179.9°	179.9°
C12	C13	C14	H4	179.9°	180.0°
C15	C16	C11	C12	0.3°	0.1°
C15	C16	C11	H5	180.0°	179.9°
C15	C16	C11	C09	179.8°	179.9°
C16	C15	C14	H4	179.7°	180.0°
O22	C21	C12	C23	179.5°	180.0°
O22	C21	C12	C11	179.9°	166.3°
O22	C21	C23	C24	0.1°	14.1°
O22	C21	C23	C08	179.9°	166.2°
C21	C12	C11	C16	179.8°	180.0°
C21	C12	C11	C09	0.2°	0.0°
C12	C21	C23	C24	179.4°	166.0°
C12	C21	C23	C08	0.4°	13.7°
C21	C12	C13	H3	0.3°	0.1°
C12	C11	C16	C09	179.9°	180.0°
C11	C12	C21	C23	0.5°	13.7°
C12	C11	C09	C08	0.1°	13.7°
C12	C11	C09	O10	179.9°	166.3°
C11	C12	C13	H3	179.9°	180.0°
C12	C11	C16	H5	179.8°	180.0°
C16	C11	C09	C08	179.9°	166.3°
C16	C11	C09	O10	0.1°	13.7°
C21	C23	C24	C08	179.8°	179.7°
C21	C23	C08	C09	0.1°	0.0°
C21	C23	C24	C05	179.7°	179.8°
C21	C23	C08	C07	179.9°	180.0°
C21	C23	C24	H6	0.3°	0.0°
C11	C09	C08	C23	0.1°	13.7°
C11	C09	C08	O10	179.8°	180.0°
C11	C09	C08	C07	179.7°	166.3°
C09	C11	C16	H5	0.2°	0.0°
C24	C23	C08	C09	179.7°	179.7°
C23	C24	C05	H6	180.0°	179.8°
C24	C23	C08	C07	0.1°	0.3°
C23	C24	C05	S02	176.8°	179.8°
C23	C24	C05	C06	0.8°	0.4°
C23	C08	C09	C07	179.8°	180.0°
C23	C08	C09	O10	179.9°	166.3°
C08	C23	C24	C05	0.4°	0.5°
C23	C08	C07	C06	0.1°	0.0°
C23	C08	C07	H2	179.9°	180.0°
C08	C23	C24	H6	179.5°	179.7°
C09	C08	C07	C06	179.7°	180.0°
C09	C08	C07	H2	0.3°	0.1°
O10	C09	C08	C07	0.2°	13.7°
C24	C05	S02	O03	36.6°	23.3°
C24	C05	S02	C06	175.9°	179.8°
C24	C05	C06	C07	0.9°	0.2°
C24	C05	S02	O01	80.4°	156.2°
C24	C05	S02	O04	162.0°	90.2°
C24	C05	C06	H1	179.1°	179.8°
C08	C07	C06	C05	0.5°	0.0°
C08	C07	C06	H2	180.0°	180.0°
C08	C07	C06	H1	179.5°	180.0°
O03	S02	C05	O01	117.0°	132.9°
O03	S02	C05	O04	125.4°	113.5°
O03	S02	C05	C06	147.5°	156.5°
O03	S02	O01	O04	114.8°	122.9°
O03	S02	O04	H7	0.0°	66.4°
S02	C05	C06	C07	176.6°	180.0°
C05	S02	O01	O04	123.3°	114.1°
S02	C05	C06	H1	3.4°	0.0°
S02	C05	C24	H6	3.2°	0.1°
C05	S02	O04	H7	129.3°	180.0°
C05	C06	C07	H1	180.0°	180.0°
C06	C05	S02	O01	95.5°	23.6°
C06	C05	S02	O04	22.1°	90.0°
C05	C06	C07	H2	179.5°	180.0°
C06	C05	C24	H6	179.1°	179.7°
O01	S02	O04	H7	115.2°	66.4°
H1	C06	C07	H2	0.5°	0.0°
H3	C13	C14	H4	0.0°	0.0°

Release date:	2012-12-21
Definition date:	2012-09-28
Last modified:	2012-12-21
Release status:	REL
Processing site:	RCSB
Derived from:	4H4B