JGE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.40Å	1.38Å	Aromatic
O18	C17	doub	1.21Å	1.26Å
C16	C11	sing	1.40Å	1.38Å	Aromatic
C11	C09	sing	1.48Å	1.53Å
O19	C17	sing	1.34Å	1.28Å
C17	C02	sing	1.51Å	1.53Å
C09	O10	doub	1.22Å	1.18Å
C09	C07	sing	1.48Å	1.53Å
C08	C07	doub	1.40Å	1.37Å	Aromatic
C08	C03	sing	1.38Å	1.38Å	Aromatic
C02	C01	sing	1.53Å	1.52Å
C02	C03	sing	1.51Å	1.54Å
C07	C06	sing	1.40Å	1.38Å	Aromatic
C03	C04	doub	1.38Å	1.39Å	Aromatic
C06	C05	doub	1.38Å	1.38Å	Aromatic
C04	C05	sing	1.38Å	1.39Å	Aromatic
C13	H131	sing	1.08Å	1.08Å
C15	H151	sing	1.08Å	1.08Å
C01	H012	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C01	H011	sing	1.09Å	1.10Å
C02	H021	sing	1.09Å	1.10Å
C04	H041	sing	1.08Å	1.08Å
C05	H051	sing	1.08Å	1.08Å
C06	H061	sing	1.08Å	1.08Å
C08	H081	sing	1.08Å	1.08Å
C12	H121	sing	1.08Å	1.08Å
C14	H141	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
O19	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	120.0°	120.3°
C14	C13	C12	119.9°	120.2°
C14	C13	H131	120.0°	119.9°
C13	C14	H141	120.0°	119.8°
C14	C15	C16	119.4°	120.2°
C14	C15	H151	120.3°	119.9°
C15	C14	H141	120.0°	119.9°
C13	C12	C11	120.3°	119.9°
C12	C13	H131	120.0°	119.9°
C13	C12	H121	119.8°	120.1°
C15	C16	C11	120.7°	119.8°
C16	C15	H151	120.3°	119.9°
C15	C16	H161	119.7°	120.1°
C12	C11	C16	119.7°	119.7°
C12	C11	C09	119.3°	120.2°
C11	C12	H121	119.9°	120.0°
O18	C17	O19	119.6°	120.1°
O18	C17	C02	117.8°	120.0°
C16	C11	C09	121.1°	120.2°
C11	C16	H161	119.7°	120.1°
C11	C09	O10	118.6°	120.0°
C11	C09	C07	120.9°	120.0°
O19	C17	C02	122.6°	120.0°
C17	O19	H1	109.5°	116.9°
C17	C02	C01	108.9°	109.5°
C17	C02	C03	111.3°	109.5°
C17	C02	H021	108.9°	109.5°
O10	C09	C07	120.5°	120.0°
C09	C07	C08	116.1°	120.2°
C09	C07	C06	124.0°	120.1°
C07	C08	C03	121.9°	119.9°
C08	C07	C06	119.9°	119.7°
C07	C08	H081	119.0°	120.1°
C08	C03	C02	118.6°	120.0°
C08	C03	C04	118.2°	120.2°
C03	C08	H081	119.0°	120.1°
C01	C02	C03	110.0°	109.5°
C02	C01	H012	109.5°	109.5°
C02	C01	H013	109.5°	109.4°
C02	C01	H011	109.5°	109.5°
C01	C02	H021	109.1°	109.4°
C02	C03	C04	123.3°	119.8°
C03	C02	H021	108.7°	109.4°
C07	C06	C05	119.1°	119.8°
C07	C06	H061	120.4°	120.1°
C03	C04	C05	120.4°	120.2°
C03	C04	H041	119.8°	119.9°
C06	C05	C04	120.5°	120.2°
C06	C05	H051	119.8°	120.0°
C05	C06	H061	120.5°	120.1°
C05	C04	H041	119.8°	119.9°
C04	C05	H051	119.7°	119.8°
H012	C01	H013	109.5°	109.5°
H012	C01	H011	109.5°	109.5°
H013	C01	H011	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H141	180.0°	180.0°
C14	C13	C12	H131	180.0°	179.6°
C13	C14	C15	C16	0.2°	0.1°
C14	C13	C12	C11	0.3°	0.3°
C13	C14	C15	H151	179.8°	179.7°
C14	C13	C12	H121	179.7°	179.7°
C15	C14	C13	C12	0.2°	0.1°
C14	C15	C16	H151	180.0°	179.6°
C14	C15	C16	C11	0.5°	0.3°
C15	C14	C13	H131	179.8°	179.7°
C14	C15	C16	H161	179.5°	179.7°
C13	C12	C11	H121	180.0°	179.9°
C13	C12	C11	C16	0.1°	0.6°
C13	C12	C11	C09	179.1°	180.0°
C12	C13	C14	H141	179.8°	180.0°
C15	C16	C11	C12	0.4°	0.6°
C15	C16	C11	H161	180.0°	180.0°
C15	C16	C11	C09	179.5°	180.0°
C16	C15	C14	H141	179.8°	180.0°
C12	C11	C16	C09	179.1°	179.4°
C12	C11	C09	O10	36.7°	33.3°
C12	C11	C09	C07	143.4°	146.6°
C11	C12	C13	H131	179.7°	180.0°
C12	C11	C16	H161	179.5°	179.4°
O18	C17	O19	C02	178.4°	180.0°
O18	C17	C02	C01	15.8°	120.0°
O18	C17	C02	C03	105.5°	0.1°
O18	C17	C02	H021	134.6°	120.0°
O18	C17	O19	H1	0.0°	0.0°
C16	C11	C09	O10	142.4°	146.1°
C16	C11	C09	C07	37.5°	33.9°
C11	C16	C15	H151	179.5°	179.9°
C16	C11	C12	H121	180.0°	179.5°
C11	C09	O10	C07	179.9°	180.0°
C11	C09	C07	C08	23.2°	7.8°
C11	C09	C07	C06	157.3°	172.5°
C09	C11	C12	H121	0.9°	0.0°
C09	C11	C16	H161	0.5°	0.0°
O19	C17	C02	C01	165.7°	60.0°
O19	C17	C02	C03	72.9°	180.0°
O19	C17	C02	H021	47.0°	60.0°
C17	C02	C03	C08	5.5°	120.2°
C17	C02	C01	C03	122.2°	120.1°
C17	C02	C01	H021	118.7°	120.0°
C17	C02	C03	H021	119.9°	120.0°
C17	C02	C03	C04	174.8°	60.0°
C17	C02	C01	H012	180.0°	180.0°
C17	C02	C01	H013	60.0°	60.0°
C17	C02	C01	H011	60.0°	60.0°
C02	C17	O19	H1	178.4°	180.0°
O10	C09	C07	C08	156.9°	172.2°
O10	C09	C07	C06	22.5°	7.6°
C09	C07	C08	C06	179.5°	179.8°
C09	C07	C08	C03	179.9°	179.7°
C09	C07	C06	C05	179.5°	179.9°
C09	C07	C06	H061	0.5°	0.1°
C09	C07	C08	H081	0.1°	0.2°
C07	C08	C03	H081	180.0°	179.5°
C07	C08	C03	C02	179.6°	179.8°
C07	C08	C03	C04	0.7°	0.5°
C08	C07	C06	C05	0.1°	0.3°
C08	C07	C06	H061	179.9°	179.8°
C08	C03	C02	C01	115.3°	119.7°
C08	C03	C02	C04	179.7°	179.7°
C03	C08	C07	C06	0.6°	0.5°
C08	C03	C04	C05	0.2°	0.3°
C08	C03	C02	H021	125.4°	0.3°
C08	C03	C04	H041	179.8°	179.8°
C01	C02	C03	H021	119.4°	120.0°
C01	C02	C03	C04	64.5°	60.0°
C02	C01	H012	H013	120.0°	120.0°
C02	C01	H012	H011	120.0°	120.0°
C02	C01	H013	H011	120.0°	120.0°
C02	C03	C04	C05	179.9°	180.0°
C03	C02	C01	H012	57.8°	59.9°
C03	C02	C01	H013	62.2°	60.0°
C03	C02	C01	H011	177.8°	180.0°
C02	C03	C04	H041	0.1°	0.0°
C02	C03	C08	H081	0.4°	0.3°
C07	C06	C05	H061	180.0°	179.9°
C07	C06	C05	C04	0.4°	0.1°
C07	C06	C05	H051	179.6°	180.0°
C06	C07	C08	H081	179.4°	180.0°
C03	C04	C05	C06	0.3°	0.1°
C03	C04	C05	H041	180.0°	179.9°
C04	C03	C02	H021	54.9°	180.0°
C03	C04	C05	H051	179.7°	180.0°
C04	C03	C08	H081	179.4°	180.0°
C06	C05	C04	H051	180.0°	179.9°
C06	C05	C04	H041	179.7°	180.0°
C04	C05	C06	H061	179.6°	180.0°
H131	C13	C12	H121	0.3°	0.1°
H131	C13	C14	H141	0.2°	0.3°
H151	C15	C14	H141	0.2°	0.3°
H151	C15	C16	H161	0.5°	0.1°
H012	C01	H013	H011	120.0°	120.0°
H012	C01	C02	H021	61.3°	60.0°
H013	C01	C02	H021	178.6°	180.0°
H011	C01	C02	H021	58.7°	60.0°
H041	C04	C05	H051	0.3°	0.0°
H051	C05	C06	H061	0.4°	0.1°

Release date:	2019-09-11
Definition date:	2019-02-20
Last modified:	2019-09-06
Release status:	REL
Processing site:	RCSB
Derived from:	6QS9