R3R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C10	doub	1.21Å	1.18Å
C10	C09	sing	1.47Å	1.52Å
C08	C09	doub	1.40Å	1.39Å	Aromatic
C08	C07	sing	1.36Å	1.39Å	Aromatic
C09	C12	sing	1.40Å	1.39Å	Aromatic
C07	C06	doub	1.39Å	1.42Å	Aromatic
C12	C13	doub	1.39Å	1.41Å	Aromatic
C06	C13	sing	1.40Å	1.37Å	Aromatic
C06	N05	sing	1.38Å	1.36Å	Aromatic
C13	C14	sing	1.48Å	1.45Å	Aromatic
O01	C02	doub	1.21Å	1.17Å
N05	C02	sing	1.35Å	1.46Å
N05	C15	sing	1.39Å	1.37Å	Aromatic
C14	C19	doub	1.39Å	1.41Å	Aromatic
C14	C15	sing	1.40Å	1.37Å	Aromatic
C02	C03	sing	1.51Å	1.51Å
C19	C18	sing	1.38Å	1.39Å	Aromatic
C15	C16	doub	1.39Å	1.42Å	Aromatic
C04	C03	sing	1.53Å	1.53Å
C18	C17	doub	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C10	H101	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C03	H032	sing	1.09Å	1.10Å
C03	H031	sing	1.09Å	1.10Å
C04	H042	sing	1.09Å	1.10Å
C04	H041	sing	1.09Å	1.10Å
C04	H043	sing	1.09Å	1.10Å
C07	H071	sing	1.08Å	1.08Å
C08	H081	sing	1.08Å	1.08Å
C12	H121	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

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C10	C09	119.9°	120.0°
O11	C10	H101	120.1°	120.0°
C10	C09	C08	120.0°	120.0°
C10	C09	C12	120.5°	120.1°
C09	C10	H101	120.1°	120.0°
C09	C08	C07	120.3°	120.5°
C08	C09	C12	119.5°	119.9°
C09	C08	H081	119.8°	119.8°
C08	C07	C06	120.1°	120.4°
C08	C07	H071	119.9°	119.8°
C07	C08	H081	119.8°	119.7°
C09	C12	C13	120.4°	119.5°
C09	C12	H121	119.8°	120.2°
C07	C06	C13	119.5°	119.6°
C07	C06	N05	131.3°	132.1°
C06	C07	H071	119.9°	119.8°
C12	C13	C06	120.2°	120.2°
C12	C13	C14	133.5°	133.3°
C13	C12	H121	119.8°	120.3°
C13	C06	N05	109.2°	108.3°
C06	C13	C14	106.4°	106.5°
C06	N05	C02	122.4°	124.8°
C06	N05	C15	109.3°	110.3°
C13	C14	C19	133.2°	133.4°
C13	C14	C15	106.3°	106.5°
O01	C02	N05	119.9°	120.0°
O01	C02	C03	114.9°	120.0°
C02	N05	C15	128.3°	124.9°
N05	C02	C03	125.2°	120.0°
N05	C15	C14	108.8°	108.4°
N05	C15	C16	132.3°	132.3°
C19	C14	C15	120.5°	120.1°
C14	C19	C18	120.1°	119.7°
C14	C19	H191	119.9°	120.1°
C14	C15	C16	118.8°	119.3°
C02	C03	C04	106.8°	109.5°
C02	C03	H032	110.1°	109.5°
C02	C03	H031	110.1°	109.5°
C19	C18	C17	119.7°	120.2°
C19	C18	H181	120.1°	119.9°
C18	C19	H191	119.9°	120.1°
C15	C16	C17	120.7°	120.1°
C15	C16	H161	119.6°	119.9°
C04	C03	H032	110.2°	109.5°
C04	C03	H031	110.1°	109.5°
C03	C04	H042	109.5°	109.4°
C03	C04	H041	109.5°	109.5°
C03	C04	H043	109.4°	109.5°
C18	C17	C16	120.0°	120.5°
C18	C17	H171	120.0°	119.7°
C17	C18	H181	120.2°	119.9°
C16	C17	H171	120.0°	119.7°
C17	C16	H161	119.6°	120.0°
H032	C03	H031	109.5°	109.5°
H042	C04	H041	109.5°	109.5°
H042	C04	H043	109.5°	109.4°
H041	C04	H043	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C10	C09	H101	180.0°	179.7°
O11	C10	C09	C08	143.2°	179.7°
O11	C10	C09	C12	37.4°	0.0°
C10	C09	C08	C12	179.4°	179.7°
C10	C09	C08	C07	179.9°	180.0°
C10	C09	C12	C13	179.8°	179.8°
C10	C09	C08	H081	0.1°	0.2°
C10	C09	C12	H121	0.2°	0.1°
C09	C08	C07	H081	180.0°	179.8°
C09	C08	C07	C06	0.4°	0.0°
C08	C09	C12	C13	0.4°	0.5°
C08	C09	C10	H101	36.8°	0.0°
C09	C08	C07	H071	179.6°	180.0°
C08	C09	C12	H121	179.6°	179.8°
C07	C08	C09	C12	0.6°	0.3°
C08	C07	C06	H071	180.0°	180.0°
C08	C07	C06	C13	0.1°	0.0°
C08	C07	C06	N05	179.7°	179.9°
C09	C12	C13	H121	180.0°	179.8°
C09	C12	C13	C06	0.1°	0.4°
C09	C12	C13	C14	179.6°	179.8°
C12	C09	C10	H101	142.6°	179.7°
C12	C09	C08	H081	179.4°	179.9°
C07	C06	C13	C12	0.1°	0.2°
C07	C06	C13	N05	179.7°	180.0°
C07	C06	C13	C14	179.9°	180.0°
C07	C06	N05	C02	0.2°	0.1°
C07	C06	N05	C15	179.9°	180.0°
C06	C07	C08	H081	179.6°	179.8°
C12	C13	C06	C14	179.8°	179.8°
C12	C13	C06	N05	179.6°	179.8°
C12	C13	C14	C19	0.0°	0.2°
C12	C13	C14	C15	179.8°	179.7°
C13	C06	N05	C02	179.8°	180.0°
C13	C06	N05	C15	0.3°	0.0°
C06	C13	C14	C19	179.8°	179.9°
C06	C13	C14	C15	0.0°	0.0°
C13	C06	C07	H071	179.9°	180.0°
C06	C13	C12	H121	179.9°	179.8°
N05	C06	C13	C14	0.2°	0.0°
C06	N05	C02	O01	0.7°	0.1°
C06	N05	C02	C15	179.9°	179.9°
C06	N05	C15	C14	0.2°	0.0°
C06	N05	C02	C03	179.5°	180.0°
C06	N05	C15	C16	180.0°	180.0°
N05	C06	C07	H071	0.3°	0.1°
C13	C14	C15	N05	0.1°	0.0°
C13	C14	C19	C15	179.7°	179.9°
C13	C14	C19	C18	179.9°	179.9°
C13	C14	C15	C16	179.9°	180.0°
C14	C13	C12	H121	0.3°	0.1°
C13	C14	C19	H191	0.1°	0.1°
O01	C02	N05	C03	178.7°	180.0°
O01	C02	N05	C15	179.4°	180.0°
O01	C02	C03	C04	36.1°	0.0°
O01	C02	C03	H032	155.6°	120.0°
O01	C02	C03	H031	83.5°	120.0°
C02	N05	C15	C14	179.9°	180.0°
C02	N05	C15	C16	0.2°	0.0°
N05	C02	C03	C04	142.7°	180.0°
N05	C02	C03	H032	23.2°	60.0°
N05	C02	C03	H031	97.7°	60.0°
N05	C15	C14	C19	179.7°	179.9°
N05	C15	C14	C16	179.8°	180.0°
C15	N05	C02	C03	0.7°	0.0°
N05	C15	C16	C17	179.8°	180.0°
N05	C15	C16	H161	0.2°	0.0°
C14	C19	C18	H191	180.0°	179.9°
C19	C14	C15	C16	0.1°	0.1°
C14	C19	C18	C17	0.1°	0.1°
C14	C19	C18	H181	179.9°	179.8°
C15	C14	C19	C18	0.2°	0.0°
C14	C15	C16	C17	0.1°	0.0°
C14	C15	C16	H161	179.9°	180.0°
C15	C14	C19	H191	179.8°	180.0°
C02	C03	C04	H032	119.6°	120.0°
C02	C03	C04	H031	119.6°	120.0°
C02	C03	H032	H031	121.2°	120.0°
C02	C03	C04	H042	180.0°	60.0°
C02	C03	C04	H041	60.0°	60.0°
C02	C03	C04	H043	60.0°	180.0°
C19	C18	C17	H181	180.0°	179.7°
C19	C18	C17	C16	0.1°	0.2°
C19	C18	C17	H171	179.9°	179.9°
C15	C16	C17	C18	0.2°	0.1°
C15	C16	C17	H161	180.0°	180.0°
C15	C16	C17	H171	179.8°	179.9°
C04	C03	H032	H031	121.3°	120.0°
C03	C04	H042	H041	120.0°	120.0°
C03	C04	H042	H043	120.0°	120.0°
C03	C04	H041	H043	120.0°	120.1°
C18	C17	C16	H171	180.0°	179.9°
C18	C17	C16	H161	179.8°	179.9°
C17	C18	C19	H191	179.9°	179.8°
C16	C17	C18	H181	179.9°	179.9°
H171	C17	C16	H161	0.2°	0.0°
H171	C17	C18	H181	0.1°	0.2°
H032	C03	C04	H042	60.4°	180.0°
H032	C03	C04	H041	179.5°	60.0°
H032	C03	C04	H043	59.6°	60.0°
H031	C03	C04	H042	60.4°	60.0°
H031	C03	C04	H041	59.6°	180.0°
H031	C03	C04	H043	179.6°	60.0°
H042	C04	H041	H043	120.0°	120.0°
H071	C07	C08	H081	0.4°	0.2°
H181	C18	C19	H191	0.1°	0.1°

Release date:	2022-10-12
Definition date:	2022-06-16
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	8DC4