W9H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	doub	1.22Å	1.26Å
C08	C09	doub	1.38Å	1.31Å	Aromatic
C08	C07	sing	1.38Å	1.53Å	Aromatic
C09	C10	sing	1.38Å	1.52Å	Aromatic
C07	C06	doub	1.38Å	1.32Å	Aromatic
C02	O21	sing	1.35Å	1.26Å
C02	C03	sing	1.46Å	1.52Å
C06	C05	sing	1.40Å	1.52Å	Aromatic
C10	C05	doub	1.39Å	1.31Å	Aromatic
C05	C04	sing	1.48Å	1.52Å
C03	C04	doub	1.38Å	1.46Å	Aromatic
C03	S20	sing	1.76Å	1.72Å	Aromatic
C04	N11	sing	1.32Å	1.45Å	Aromatic
S20	C12	sing	1.71Å	1.70Å	Aromatic
N11	C12	doub	1.29Å	1.36Å	Aromatic
C18	C19	doub	1.38Å	1.32Å	Aromatic
C18	C17	sing	1.38Å	1.53Å	Aromatic
C19	C14	sing	1.38Å	1.52Å	Aromatic
C12	C13	sing	1.51Å	1.51Å
C17	C16	doub	1.38Å	1.32Å	Aromatic
C14	C13	sing	1.51Å	1.52Å
C14	C15	doub	1.38Å	1.32Å	Aromatic
C16	C15	sing	1.38Å	1.53Å	Aromatic
C10	H101	sing	1.08Å	1.08Å
C13	H132	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C15	H151	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C06	H061	sing	1.08Å	1.08Å
C07	H071	sing	1.08Å	1.08Å
C08	H081	sing	1.08Å	1.08Å
C09	H091	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
C19	H191	sing	1.08Å	1.08Å
O21	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	O21	121.6°	120.0°
O01	C02	C03	120.0°	119.9°
C09	C08	C07	120.1°	120.2°
C08	C09	C10	119.7°	120.2°
C09	C08	H081	120.0°	119.9°
C08	C09	H091	120.1°	119.9°
C08	C07	C06	120.1°	120.2°
C08	C07	H071	120.0°	119.9°
C07	C08	H081	119.9°	119.9°
C09	C10	C05	120.0°	119.8°
C09	C10	H101	120.0°	120.1°
C10	C09	H091	120.1°	119.9°
C07	C06	C05	119.6°	119.8°
C07	C06	H061	120.2°	120.1°
C06	C07	H071	119.9°	119.9°
O21	C02	C03	118.4°	120.0°
C02	O21	H1	109.5°	114.0°
C02	C03	C04	127.5°	126.2°
C02	C03	S20	123.0°	126.2°
C06	C05	C10	120.5°	119.8°
C06	C05	C04	119.6°	120.1°
C05	C06	H061	120.2°	120.1°
C10	C05	C04	119.9°	120.1°
C05	C10	H101	120.0°	120.1°
C05	C04	C03	128.5°	123.2°
C05	C04	N11	122.6°	123.2°
C04	C03	S20	109.5°	107.6°
C03	C04	N11	108.8°	113.5°
C03	S20	C12	95.3°	90.5°
C04	N11	C12	116.1°	117.4°
S20	C12	N11	110.3°	111.0°
S20	C12	C13	125.0°	124.5°
N11	C12	C13	124.8°	124.5°
C19	C18	C17	119.6°	120.0°
C18	C19	C14	120.1°	120.0°
C19	C18	H181	120.2°	120.0°
C18	C19	H191	120.0°	120.0°
C18	C17	C16	120.2°	120.0°
C18	C17	H171	119.9°	120.0°
C17	C18	H181	120.2°	120.0°
C19	C14	C13	119.5°	120.0°
C19	C14	C15	120.6°	120.0°
C14	C19	H191	120.0°	120.0°
C12	C13	C14	106.3°	109.5°
C12	C13	H132	110.3°	109.5°
C12	C13	H131	110.3°	109.5°
C17	C16	C15	120.2°	120.0°
C16	C17	H171	119.9°	120.0°
C17	C16	H161	119.9°	120.0°
C13	C14	C15	120.0°	120.0°
C14	C13	H132	110.2°	109.5°
C14	C13	H131	110.2°	109.5°
C14	C15	C16	119.3°	120.0°
C14	C15	H151	120.3°	120.0°
C16	C15	H151	120.3°	120.0°
C15	C16	H161	119.9°	120.0°
H132	C13	H131	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	O21	C03	180.0°	180.0°
O01	C02	C03	C04	31.1°	6.8°
O01	C02	C03	S20	148.7°	173.5°
O01	C02	O21	H1	0.0°	0.1°
C09	C08	C07	H081	180.0°	179.4°
C08	C09	C10	H091	180.0°	179.4°
C09	C08	C07	C06	0.1°	0.3°
C08	C09	C10	C05	0.5°	0.5°
C08	C09	C10	H101	179.5°	179.7°
C09	C08	C07	H071	179.9°	179.7°
C07	C08	C09	C10	0.3°	0.5°
C08	C07	C06	H071	180.0°	180.0°
C08	C07	C06	C05	0.6°	0.0°
C08	C07	C06	H061	179.4°	180.0°
C07	C08	C09	H091	179.7°	180.0°
C09	C10	C05	C06	1.2°	0.3°
C09	C10	C05	H101	180.0°	179.7°
C09	C10	C05	C04	179.0°	179.7°
C10	C09	C08	H081	179.7°	180.0°
C07	C06	C05	H061	180.0°	180.0°
C07	C06	C05	C10	1.3°	0.0°
C07	C06	C05	C04	179.1°	180.0°
C06	C07	C08	H081	179.8°	179.7°
O21	C02	C03	C04	148.9°	173.3°
O21	C02	C03	S20	31.3°	6.5°
C02	C03	C04	C05	1.2°	0.0°
C02	C03	C04	S20	179.8°	179.8°
C02	C03	C04	N11	179.8°	180.0°
C02	C03	S20	C12	179.8°	180.0°
C03	C02	O21	H1	180.0°	180.0°
C06	C05	C10	C04	177.8°	180.0°
C06	C05	C04	C03	146.0°	133.8°
C06	C05	C04	N11	35.5°	46.2°
C06	C05	C10	H101	178.8°	180.0°
C05	C06	C07	H071	179.4°	180.0°
C10	C05	C04	C03	36.2°	46.2°
C10	C05	C04	N11	142.3°	133.8°
C10	C05	C06	H061	178.6°	180.0°
C05	C10	C09	H091	179.6°	180.0°
C05	C04	C03	N11	178.6°	180.0°
C05	C04	C03	S20	179.0°	179.8°
C05	C04	N11	C12	178.9°	180.0°
C04	C05	C10	H101	1.0°	0.0°
C04	C05	C06	H061	0.9°	0.0°
C04	C03	S20	C12	0.4°	0.3°
C03	C04	N11	C12	0.1°	0.0°
S20	C03	C04	N11	0.4°	0.2°
C03	S20	C12	N11	0.3°	0.3°
C03	S20	C12	C13	179.9°	179.9°
C04	N11	C12	S20	0.2°	0.2°
C04	N11	C12	C13	179.9°	180.0°
S20	C12	N11	C13	179.8°	179.8°
S20	C12	C13	C14	14.4°	89.8°
S20	C12	C13	H132	133.9°	30.3°
S20	C12	C13	H131	105.1°	150.2°
N11	C12	C13	C14	165.4°	90.0°
N11	C12	C13	H132	45.8°	150.0°
N11	C12	C13	H131	75.2°	30.0°
C19	C18	C17	H181	180.0°	179.8°
C18	C19	C14	H191	180.0°	179.7°
C19	C18	C17	C16	0.5°	0.2°
C18	C19	C14	C13	179.1°	180.0°
C18	C19	C14	C15	1.0°	0.1°
C19	C18	C17	H171	179.5°	179.7°
C17	C18	C19	C14	0.9°	0.2°
C18	C17	C16	H171	180.0°	180.0°
C18	C17	C16	C15	0.1°	0.1°
C18	C17	C16	H161	179.9°	180.0°
C17	C18	C19	H191	179.1°	179.9°
C19	C14	C13	C12	80.5°	90.0°
C19	C14	C13	C15	179.9°	180.0°
C19	C14	C15	C16	0.7°	0.4°
C19	C14	C13	H132	39.0°	150.0°
C19	C14	C13	H131	160.0°	30.0°
C19	C14	C15	H151	179.3°	180.0°
C14	C19	C18	H181	179.1°	180.0°
C12	C13	C14	H132	119.5°	120.0°
C12	C13	C14	H131	119.5°	120.0°
C12	C13	C14	C15	99.4°	90.0°
C12	C13	H132	H131	121.5°	120.0°
C17	C16	C15	C14	0.3°	0.4°
C17	C16	C15	H161	180.0°	179.9°
C17	C16	C15	H151	179.7°	180.0°
C16	C17	C18	H181	179.5°	180.0°
C13	C14	C15	C16	179.4°	179.7°
C14	C13	H132	H131	121.4°	120.0°
C13	C14	C15	H151	0.6°	0.1°
C13	C14	C19	H191	1.0°	0.3°
C14	C15	C16	H151	180.0°	179.6°
C15	C14	C13	H132	141.1°	30.0°
C15	C14	C13	H131	20.1°	149.9°
C14	C15	C16	H161	179.7°	179.7°
C15	C14	C19	H191	178.9°	179.6°
C15	C16	C17	H171	179.8°	179.9°
H101	C10	C09	H091	0.4°	0.3°
H151	C15	C16	H161	0.3°	0.1°
H171	C17	C16	H161	0.1°	0.0°
H171	C17	C18	H181	0.5°	0.0°
H061	C06	C07	H071	0.6°	0.0°
H071	C07	C08	H081	0.2°	0.3°
H081	C08	C09	H091	0.3°	0.6°
H181	C18	C19	H191	0.9°	0.3°

Release date:	2024-09-25
Definition date:	2023-09-27
Last modified:	2024-09-20
Release status:	REL
Processing site:	RCSB
Derived from:	8UBQ