6B5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O14	C13	sing	1.36Å	1.38Å
C13	C15	doub	1.38Å	1.38Å	Aromatic
C13	C11	sing	1.39Å	1.41Å	Aromatic
O01	C02	doub	1.22Å	1.21Å
C15	C08	sing	1.40Å	1.41Å	Aromatic
C07	C02	sing	1.42Å	1.48Å
C07	C06	doub	1.36Å	1.35Å
C02	C03	sing	1.47Å	1.50Å
O22	C21	sing	1.36Å	1.35Å
O12	C11	sing	1.36Å	1.35Å
C11	C10	doub	1.39Å	1.39Å	Aromatic
C08	C06	sing	1.48Å	1.46Å
C08	C09	doub	1.40Å	1.38Å	Aromatic
C06	O05	sing	1.34Å	1.41Å
C03	C21	doub	1.40Å	1.41Å	Aromatic
C03	C04	sing	1.41Å	1.40Å	Aromatic
C21	C20	sing	1.38Å	1.38Å	Aromatic
O05	C04	sing	1.35Å	1.40Å
C04	C16	doub	1.39Å	1.38Å	Aromatic
C20	C17	doub	1.39Å	1.38Å	Aromatic
C10	C09	sing	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.39Å	1.37Å	Aromatic
C17	O18	sing	1.36Å	1.39Å
C19	O18	sing	1.43Å	1.43Å
C10	H101	sing	1.08Å	1.08Å
C07	H071	sing	1.08Å	1.08Å
C09	H091	sing	1.08Å	1.08Å
O12	H121	sing	0.97Å	0.95Å
O14	H141	sing	0.97Å	0.95Å
C15	H151	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
C19	H193	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C20	H201	sing	1.08Å	1.08Å
O22	H221	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O14	C13	C15	120.1°	120.0°
O14	C13	C11	120.0°	120.0°
C13	O14	H141	109.5°	114.0°
C15	C13	C11	119.8°	120.0°
C13	C15	C08	120.2°	119.8°
C13	C15	H151	119.9°	120.1°
C13	C11	O12	121.0°	119.9°
C13	C11	C10	120.0°	120.2°
O01	C02	C07	121.8°	121.3°
O01	C02	C03	121.0°	121.3°
C15	C08	C06	119.9°	120.0°
C15	C08	C09	120.0°	119.9°
C08	C15	H151	119.9°	120.1°
C02	C07	C06	120.2°	119.5°
C07	C02	C03	117.2°	117.4°
C02	C07	H071	119.9°	120.2°
C07	C06	C08	126.2°	118.7°
C07	C06	O05	121.8°	122.5°
C06	C07	H071	119.9°	120.3°
C02	C03	C21	123.9°	121.3°
C02	C03	C04	118.2°	118.5°
O22	C21	C03	119.9°	120.3°
O22	C21	C20	119.4°	120.2°
C21	O22	H221	109.5°	114.1°
O12	C11	C10	119.0°	119.9°
C11	O12	H121	109.5°	114.0°
C11	C10	C09	119.9°	120.1°
C11	C10	H101	120.1°	119.9°
C06	C08	C09	120.0°	120.1°
C08	C06	O05	111.2°	118.8°
C08	C09	C10	120.1°	120.0°
C08	C09	H091	120.0°	120.0°
C06	O05	C04	120.9°	122.3°
C21	C03	C04	117.9°	120.2°
C03	C21	C20	120.6°	119.5°
C03	C04	O05	121.3°	119.7°
C03	C04	C16	120.3°	119.5°
C21	C20	C17	120.1°	120.2°
C21	C20	H201	120.0°	119.9°
O05	C04	C16	118.4°	120.8°
C04	C16	C17	120.8°	120.0°
C04	C16	H161	119.6°	120.0°
C20	C17	C16	120.2°	120.7°
C20	C17	O18	119.8°	119.7°
C17	C20	H201	119.9°	119.9°
C09	C10	H101	120.1°	120.0°
C10	C09	H091	120.0°	120.0°
C16	C17	O18	120.0°	119.6°
C17	C16	H161	119.6°	120.0°
C17	O18	C19	118.9°	117.0°
O18	C19	H193	109.5°	109.5°
O18	C19	H192	109.5°	109.5°
O18	C19	H191	109.5°	109.5°
H193	C19	H192	109.4°	109.4°
H193	C19	H191	109.5°	109.5°
H192	C19	H191	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O14	C13	C15	C11	179.9°	179.7°
O14	C13	C15	C08	179.7°	180.0°
O14	C13	C11	O12	0.1°	0.3°
O14	C13	C11	C10	179.9°	179.8°
O14	C13	C15	H151	0.3°	0.3°
C13	C15	C08	H151	180.0°	179.8°
C15	C13	C11	O12	179.9°	180.0°
C15	C13	C11	C10	0.1°	0.1°
C13	C15	C08	C06	179.5°	180.0°
C13	C15	C08	C09	0.6°	0.5°
C15	C13	O14	H141	180.0°	90.0°
C11	C13	C15	C08	0.2°	0.3°
C13	C11	O12	C10	179.8°	179.9°
C13	C11	C10	C09	0.2°	0.1°
C13	C11	C10	H101	179.8°	179.7°
C13	C11	O12	H121	180.0°	89.9°
C11	C13	O14	H141	0.1°	89.7°
C11	C13	C15	H151	179.8°	180.0°
O01	C02	C07	C03	179.8°	179.6°
O01	C02	C07	C06	176.5°	179.7°
O01	C02	C03	C21	0.4°	0.1°
O01	C02	C03	C04	180.0°	180.0°
O01	C02	C07	H071	3.5°	0.1°
C15	C08	C06	C07	31.2°	179.2°
C15	C08	C06	C09	179.0°	179.6°
C15	C08	C06	O05	138.6°	0.4°
C15	C08	C09	C10	0.5°	0.5°
C15	C08	C09	H091	179.5°	179.5°
C02	C07	C06	H071	180.0°	179.7°
C02	C07	C06	C08	175.8°	179.7°
C02	C07	C06	O05	7.1°	0.7°
C07	C02	C03	C21	179.4°	179.7°
C07	C02	C03	C04	0.2°	0.4°
C06	C07	C02	C03	3.7°	0.7°
C07	C06	C08	O05	169.7°	179.6°
C07	C06	C08	C09	149.9°	0.4°
C07	C06	O05	C04	6.9°	0.4°
C02	C03	C21	O22	1.0°	0.1°
C02	C03	C21	C04	179.6°	179.9°
C02	C03	C21	C20	179.8°	179.9°
C02	C03	C04	O05	0.1°	0.1°
C02	C03	C04	C16	179.6°	180.0°
C03	C02	C07	H071	176.3°	179.7°
O22	C21	C03	C20	179.2°	180.0°
O22	C21	C03	C04	179.4°	180.0°
O22	C21	C20	C17	179.2°	180.0°
O22	C21	C20	H201	0.7°	0.0°
O12	C11	C10	C09	180.0°	180.0°
O12	C11	C10	H101	0.0°	0.4°
C11	C10	C09	C08	0.2°	0.3°
C11	C10	C09	H101	180.0°	179.6°
C11	C10	C09	H091	179.8°	179.7°
C10	C11	O12	H121	0.2°	90.0°
C08	C06	O05	C04	177.2°	180.0°
C06	C08	C09	C10	179.5°	180.0°
C08	C06	C07	H071	4.2°	0.1°
C06	C08	C09	H091	0.5°	0.1°
C06	C08	C15	H151	0.5°	0.2°
C09	C08	C06	O05	40.4°	180.0°
C08	C09	C10	H091	180.0°	180.0°
C08	C09	C10	H101	179.9°	179.9°
C09	C08	C15	H151	179.4°	179.8°
C06	O05	C04	C03	3.2°	0.1°
C06	O05	C04	C16	177.2°	180.0°
O05	C06	C07	H071	172.9°	179.7°
C21	C03	C04	O05	179.6°	180.0°
C21	C03	C04	C16	0.0°	0.0°
C03	C21	C20	C17	0.0°	0.0°
C03	C21	C20	H201	180.0°	180.0°
C03	C21	O22	H221	0.7°	90.0°
C04	C03	C21	C20	0.2°	0.0°
C03	C04	O05	C16	179.6°	180.0°
C03	C04	C16	C17	0.4°	0.0°
C03	C04	C16	H161	179.6°	180.0°
C21	C20	C17	H201	180.0°	180.0°
C21	C20	C17	C16	0.4°	0.0°
C21	C20	C17	O18	179.7°	180.0°
C20	C21	O22	H221	179.9°	90.0°
O05	C04	C16	C17	180.0°	180.0°
O05	C04	C16	H161	0.0°	0.0°
C04	C16	C17	C20	0.6°	0.0°
C04	C16	C17	H161	180.0°	180.0°
C04	C16	C17	O18	179.9°	180.0°
C20	C17	C16	O18	179.4°	180.0°
C20	C17	O18	C19	35.0°	0.0°
C20	C17	C16	H161	179.5°	180.0°
C16	C17	O18	C19	144.3°	179.9°
C16	C17	C20	H201	179.7°	179.9°
O18	C17	C16	H161	0.1°	0.0°
C17	O18	C19	H193	180.0°	60.0°
C17	O18	C19	H192	60.0°	180.0°
C17	O18	C19	H191	60.0°	60.0°
O18	C17	C20	H201	0.3°	0.0°
O18	C19	H193	H192	120.0°	119.9°
O18	C19	H193	H191	120.0°	120.0°
O18	C19	H192	H191	120.0°	120.1°
H101	C10	C09	H091	0.1°	0.1°
H193	C19	H192	H191	120.0°	120.0°

Release date:	2016-04-20
Definition date:	2016-03-01
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	5IHH