QID

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C02	C01	doub	1.39Å	1.36Å	Aromatic
C01	C06	sing	1.38Å	1.47Å	Aromatic
C01	S14	sing	1.76Å	1.75Å
C03	C02	sing	1.38Å	1.41Å	Aromatic
C02	H02	sing	1.08Å	1.08Å
C03	C04	doub	1.39Å	1.43Å	Aromatic
C03	H03	sing	1.08Å	1.08Å
N08	C04	sing	1.39Å	1.47Å
C04	C05	sing	1.41Å	1.42Å	Aromatic
C05	C07	sing	1.47Å	1.51Å
C05	C06	doub	1.39Å	1.36Å	Aromatic
C06	H06	sing	1.08Å	1.08Å
N09	C07	sing	1.35Å	1.42Å
C07	O10	doub	1.22Å	1.22Å
N08	C11	sing	1.34Å	1.45Å
N08	HN08	sing	0.97Å	1.00Å
C11	N09	sing	1.34Å	1.46Å
N09	O13	sing	1.42Å	1.29Å
O12	C11	doub	1.22Å	1.21Å
O13	HO13	sing	0.97Å	0.95Å
C15	S14	sing	1.76Å	1.76Å
S14	O17	doub	1.42Å	1.44Å
S14	O16	doub	1.42Å	1.44Å
C22	C15	doub	1.38Å	1.48Å	Aromatic
C15	C18	sing	1.38Å	1.37Å	Aromatic
C19	C18	doub	1.38Å	1.41Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C20	C19	sing	1.38Å	1.43Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C21	C20	doub	1.38Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	C22	sing	1.38Å	1.37Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	C06	121.9°	120.4°
C02	C01	S14	119.3°	119.8°
C01	C02	C03	119.6°	120.6°
C01	C02	H02	120.2°	119.7°
C06	C01	S14	118.7°	119.8°
C01	C06	C05	117.9°	119.5°
C01	C06	H06	121.0°	120.2°
C01	S14	C15	106.8°	107.2°
C01	S14	O17	110.1°	106.4°
C01	S14	O16	110.1°	106.4°
C03	C02	H02	120.2°	119.7°
C02	C03	C04	119.1°	119.8°
C02	C03	H03	120.5°	120.1°
C04	C03	H03	120.5°	120.1°
C03	C04	N08	118.7°	121.6°
C03	C04	C05	120.5°	119.7°
N08	C04	C05	120.8°	118.7°
C04	N08	C11	119.5°	120.7°
C04	N08	HN08	120.3°	119.7°
C04	C05	C07	119.8°	118.3°
C04	C05	C06	121.0°	120.0°
C07	C05	C06	119.2°	121.7°
C05	C07	N09	118.8°	118.2°
C05	C07	O10	121.2°	120.9°
C05	C06	H06	121.1°	120.2°
N09	C07	O10	120.0°	120.9°
C07	N09	C11	121.3°	121.3°
C07	N09	O13	118.8°	119.4°
C11	N08	HN08	120.2°	119.6°
N08	C11	N09	119.8°	122.8°
N08	C11	O12	120.8°	118.6°
C11	N09	O13	119.9°	119.4°
N09	C11	O12	119.4°	118.6°
N09	O13	HO13	109.5°	114.0°
C15	S14	O17	113.0°	106.4°
C15	S14	O16	111.9°	106.4°
S14	C15	C22	120.8°	120.0°
S14	C15	C18	118.7°	120.0°
O17	S14	O16	105.1°	123.1°
C22	C15	C18	120.5°	120.0°
C15	C22	C21	119.3°	120.0°
C15	C22	H22	120.3°	120.0°
C15	C18	C19	120.0°	120.0°
C15	C18	H18	120.0°	120.1°
C19	C18	H18	120.0°	120.0°
C18	C19	C20	119.8°	120.0°
C18	C19	H19	120.1°	120.0°
C20	C19	H19	120.1°	120.0°
C19	C20	C21	120.4°	120.0°
C19	C20	H20	119.8°	120.1°
C21	C20	H20	119.8°	120.0°
C20	C21	C22	120.1°	120.0°
C20	C21	H21	120.0°	120.0°
C22	C21	H21	120.0°	120.0°
C21	C22	H22	120.3°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	C06	S14	176.9°	179.7°
C01	C02	C03	H02	180.0°	180.0°
C01	C02	C03	C04	0.5°	0.0°
C01	C02	C03	H03	179.5°	180.0°
C02	C01	C06	C05	1.8°	0.0°
C02	C01	C06	H06	178.2°	179.7°
C02	C01	S14	C15	102.8°	89.7°
C02	C01	S14	O17	20.3°	156.7°
C02	C01	S14	O16	135.6°	23.8°
C06	C01	C02	C03	1.3°	0.0°
C06	C01	C02	H02	178.7°	180.0°
C01	C06	C05	C04	1.4°	0.1°
C01	C06	C05	C07	179.1°	180.0°
C01	C06	C05	H06	180.0°	179.7°
C06	C01	S14	C15	80.2°	90.0°
C06	C01	S14	O17	156.7°	23.5°
C06	C01	S14	O16	41.4°	156.4°
S14	C01	C02	C03	178.2°	179.8°
S14	C01	C02	H02	1.8°	0.3°
S14	C01	C06	C05	178.7°	179.7°
S14	C01	C06	H06	1.3°	0.0°
C01	S14	C15	O17	121.1°	113.6°
C01	S14	C15	O16	120.4°	113.5°
C01	S14	O17	O16	118.5°	123.0°
C01	S14	C15	C22	76.0°	90.3°
C01	S14	C15	C18	106.0°	89.9°
C02	C03	C04	H03	180.0°	180.0°
C02	C03	C04	N08	179.9°	180.0°
C02	C03	C04	C05	0.1°	0.0°
H02	C02	C03	C04	179.5°	180.0°
H02	C02	C03	H03	0.5°	0.0°
C03	C04	N08	C05	180.0°	180.0°
C03	C04	C05	C07	179.9°	180.0°
C03	C04	C05	C06	0.6°	0.1°
C03	C04	N08	C11	179.8°	180.0°
C03	C04	N08	HN08	0.2°	0.0°
H03	C03	C04	N08	0.1°	0.0°
H03	C03	C04	C05	179.9°	180.0°
N08	C04	C05	C07	0.2°	0.1°
N08	C04	C05	C06	179.4°	180.0°
C04	N08	C11	HN08	180.0°	180.0°
C04	N08	C11	N09	0.9°	0.0°
C04	N08	C11	O12	179.6°	179.9°
C04	C05	C07	C06	179.5°	179.9°
C04	C05	C06	H06	178.6°	179.8°
C04	C05	C07	N09	0.3°	0.0°
C04	C05	C07	O10	177.4°	180.0°
C05	C04	N08	C11	0.1°	0.0°
C05	C04	N08	HN08	179.8°	180.0°
C07	C05	C06	H06	0.9°	0.3°
C05	C07	N09	O10	177.2°	180.0°
C05	C07	N09	C11	1.1°	0.0°
C05	C07	N09	O13	178.5°	180.0°
C06	C05	C07	N09	179.8°	179.9°
C06	C05	C07	O10	3.0°	0.1°
C07	N09	C11	N08	1.4°	0.0°
C07	N09	C11	O13	177.4°	180.0°
C07	N09	C11	O12	179.1°	179.9°
C07	N09	O13	HO13	2.0°	180.0°
O10	C07	N09	C11	178.2°	180.0°
O10	C07	N09	O13	4.4°	0.0°
N08	C11	N09	O12	179.5°	179.9°
N08	C11	N09	O13	178.8°	180.0°
HN08	N08	C11	N09	179.1°	180.0°
HN08	N08	C11	O12	0.4°	0.1°
C11	N09	O13	HO13	179.5°	0.0°
O13	N09	C11	O12	1.7°	0.1°
C15	S14	O17	O16	122.3°	122.9°
S14	C15	C22	C18	178.0°	179.8°
S14	C15	C18	C19	179.3°	180.0°
S14	C15	C18	H18	0.6°	0.1°
S14	C15	C22	C21	179.3°	179.7°
S14	C15	C22	H22	0.7°	0.2°
O17	S14	C15	C22	45.2°	23.3°
O17	S14	C15	C18	132.9°	156.5°
O16	S14	C15	C22	163.6°	156.2°
O16	S14	C15	C18	14.5°	23.6°
C22	C15	C18	C19	1.3°	0.2°
C22	C15	C18	H18	178.7°	179.7°
C15	C22	C21	C20	0.7°	0.6°
C15	C22	C21	H22	180.0°	179.4°
C15	C22	C21	H21	179.2°	179.7°
C15	C18	C19	H18	180.0°	180.0°
C15	C18	C19	C20	0.7°	0.0°
C15	C18	C19	H19	179.3°	180.0°
C18	C15	C22	C21	1.3°	0.5°
C18	C15	C22	H22	178.7°	180.0°
C18	C19	C20	H19	180.0°	180.0°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	H20	179.9°	180.0°
H18	C18	C19	C20	179.3°	180.0°
H18	C18	C19	H19	0.7°	0.0°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	0.2°	0.3°
C19	C20	C21	H21	179.8°	180.0°
H19	C19	C20	C21	179.9°	180.0°
H19	C19	C20	H20	0.1°	0.0°
C20	C21	C22	H21	180.0°	179.7°
C20	C21	C22	H22	179.3°	180.0°
H20	C20	C21	C22	179.8°	179.7°
H20	C20	C21	H21	0.2°	0.0°
H21	C21	C22	H22	0.8°	0.3°

Definition date:	2011-02-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3QIO