JWW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	sing	1.53Å	1.53Å
C16	C15	sing	1.53Å	1.55Å
C15	C14	sing	1.53Å	1.55Å
C14	C13	sing	1.53Å	1.54Å
C03	C04	doub	1.36Å	1.38Å	Aromatic
C03	C02	sing	1.39Å	1.36Å	Aromatic
C13	C12	sing	1.53Å	1.53Å
C04	C05	sing	1.41Å	1.37Å	Aromatic
C02	C01	doub	1.36Å	1.39Å	Aromatic
C05	N08	doub	1.34Å	1.38Å	Aromatic
C05	C06	sing	1.42Å	1.36Å	Aromatic
C01	C06	sing	1.40Å	1.38Å	Aromatic
C12	C11	sing	1.53Å	1.54Å
N08	C09	sing	1.31Å	1.40Å	Aromatic
C06	C07	doub	1.41Å	1.45Å	Aromatic
C09	C11	sing	1.51Å	1.54Å
C09	C10	doub	1.39Å	1.39Å	Aromatic
C07	C10	sing	1.39Å	1.44Å	Aromatic
C07	O19	sing	1.36Å	1.41Å
C10	O18	sing	1.36Å	1.39Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H173	sing	1.09Å	1.10Å
C01	H011	sing	1.08Å	1.08Å
C02	H021	sing	1.08Å	1.08Å
C03	H031	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
O18	H181	sing	0.97Å	0.95Å
O19	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	C15	111.4°	109.5°
C16	C17	H171	109.5°	109.5°
C16	C17	H172	109.5°	109.4°
C16	C17	H173	109.4°	109.5°
C17	C16	H161	109.0°	109.5°
C17	C16	H162	109.0°	109.4°
C16	C15	C14	107.2°	109.5°
C16	C15	H151	110.0°	109.5°
C16	C15	H152	110.1°	109.4°
C15	C16	H161	109.0°	109.5°
C15	C16	H162	109.0°	109.5°
C15	C14	C13	111.6°	109.5°
C14	C15	H151	110.0°	109.5°
C14	C15	H152	110.0°	109.5°
C15	C14	H142	108.9°	109.5°
C15	C14	H141	108.9°	109.5°
C14	C13	C12	110.3°	109.5°
C14	C13	H131	109.3°	109.5°
C14	C13	H132	109.3°	109.4°
C13	C14	H142	109.0°	109.5°
C13	C14	H141	108.9°	109.5°
C04	C03	C02	119.3°	121.1°
C03	C04	C05	119.4°	119.7°
C04	C03	H031	120.3°	119.4°
C03	C04	H041	120.3°	120.1°
C03	C02	C01	120.8°	120.8°
C03	C02	H021	119.6°	119.6°
C02	C03	H031	120.3°	119.5°
C13	C12	C11	112.1°	109.5°
C12	C13	H131	109.3°	109.5°
C12	C13	H132	109.3°	109.4°
C13	C12	H121	108.8°	109.5°
C13	C12	H122	108.8°	109.5°
C04	C05	N08	117.7°	120.9°
C04	C05	C06	122.3°	119.0°
C05	C04	H041	120.3°	120.1°
C02	C01	C06	120.2°	119.6°
C02	C01	H011	119.9°	120.1°
C01	C02	H021	119.6°	119.6°
N08	C05	C06	120.0°	120.1°
C05	N08	C09	123.2°	121.6°
C05	C06	C01	118.0°	119.7°
C05	C06	C07	119.4°	119.0°
C01	C06	C07	122.6°	121.3°
C06	C01	H011	119.9°	120.2°
C12	C11	C09	108.6°	109.5°
C12	C11	H111	109.7°	109.5°
C12	C11	H112	109.7°	109.4°
C11	C12	H121	108.8°	109.4°
C11	C12	H122	108.8°	109.5°
N08	C09	C11	118.7°	119.1°
N08	C09	C10	119.0°	121.8°
C06	C07	C10	119.2°	118.0°
C06	C07	O19	122.2°	121.0°
C11	C09	C10	122.3°	119.1°
C09	C11	H111	109.7°	109.5°
C09	C11	H112	109.7°	109.5°
C09	C10	C07	119.2°	119.6°
C09	C10	O18	122.0°	120.2°
C10	C07	O19	118.6°	121.0°
C07	C10	O18	118.8°	120.2°
C07	O19	H1	109.5°	114.0°
C10	O18	H181	109.5°	114.0°
H131	C13	H132	109.5°	109.5°
H151	C15	H152	109.5°	109.4°
H171	C17	H172	109.5°	109.5°
H171	C17	H173	109.5°	109.5°
H172	C17	H173	109.5°	109.5°
H111	C11	H112	109.5°	109.5°
H121	C12	H122	109.5°	109.4°
H142	C14	H141	109.4°	109.4°
H161	C16	H162	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	C15	H161	120.3°	120.1°
C17	C16	C15	H162	120.3°	120.0°
C17	C16	C15	C14	113.6°	180.0°
C17	C16	C15	H151	6.1°	59.9°
C17	C16	C15	H152	126.8°	60.0°
C16	C17	H171	H172	120.0°	119.9°
C16	C17	H171	H173	120.0°	120.0°
C16	C17	H172	H173	120.0°	120.0°
C17	C16	H161	H162	119.1°	120.0°
C16	C15	C14	H151	119.6°	120.1°
C16	C15	C14	H152	119.7°	119.9°
C16	C15	C14	C13	141.6°	NaN°
C16	C15	H151	H152	121.1°	119.9°
C15	C16	C17	H171	180.0°	59.9°
C15	C16	C17	H172	60.0°	60.0°
C15	C16	C17	H173	60.0°	180.0°
C16	C15	C14	H142	98.0°	59.9°
C16	C15	C14	H141	21.3°	60.0°
C15	C16	H161	H162	119.1°	120.0°
C15	C14	C13	H142	120.3°	120.1°
C15	C14	C13	H141	120.3°	120.0°
C15	C14	C13	C12	113.7°	180.0°
C15	C14	C13	H131	126.2°	59.9°
C15	C14	C13	H132	6.4°	60.0°
C14	C15	H151	H152	121.0°	120.0°
C15	C14	H142	H141	119.0°	120.0°
C14	C15	C16	H161	126.1°	59.9°
C14	C15	C16	H162	6.7°	60.0°
C14	C13	C12	H131	120.1°	120.1°
C14	C13	C12	H132	120.1°	120.0°
C14	C13	C12	C11	130.0°	180.0°
C14	C13	H131	H132	119.6°	120.0°
C13	C14	C15	H151	22.0°	59.9°
C13	C14	C15	H152	98.7°	60.1°
C14	C13	C12	H121	109.6°	60.0°
C14	C13	C12	H122	9.6°	59.9°
C13	C14	H142	H141	119.0°	120.0°
C04	C03	C02	H031	180.0°	180.0°
C03	C04	C05	H041	180.0°	179.9°
C04	C03	C02	C01	0.2°	0.0°
C03	C04	C05	N08	179.9°	179.8°
C03	C04	C05	C06	0.1°	0.1°
C04	C03	C02	H021	179.7°	180.0°
C02	C03	C04	C05	0.0°	0.0°
C03	C02	C01	H021	180.0°	179.9°
C03	C02	C01	C06	0.6°	0.1°
C03	C02	C01	H011	179.4°	180.0°
C02	C03	C04	H041	180.0°	180.0°
C13	C12	C11	H121	120.4°	120.0°
C13	C12	C11	H122	120.4°	120.1°
C13	C12	C11	C09	50.2°	180.0°
C12	C13	H131	H132	119.6°	120.0°
C13	C12	C11	H111	170.1°	60.0°
C13	C12	C11	H112	69.6°	60.0°
C13	C12	H121	H122	118.8°	120.0°
C12	C13	C14	H142	6.6°	59.9°
C12	C13	C14	H141	125.9°	60.0°
C04	C05	N08	C06	179.8°	179.7°
C04	C05	C06	C01	0.4°	0.0°
C04	C05	N08	C09	179.8°	180.0°
C04	C05	C06	C07	179.2°	180.0°
C05	C04	C03	H031	180.0°	180.0°
C02	C01	C06	C05	0.7°	0.0°
C02	C01	C06	H011	180.0°	179.9°
C02	C01	C06	C07	179.4°	179.9°
C01	C02	C03	H031	179.7°	180.0°
N08	C05	C06	C01	179.8°	179.8°
N08	C05	C06	C07	0.9°	0.2°
C05	N08	C09	C11	178.9°	180.0°
C05	N08	C09	C10	0.6°	0.1°
N08	C05	C04	H041	0.1°	0.3°
C05	C06	C01	C07	178.8°	180.0°
C06	C05	N08	C09	0.4°	0.3°
C05	C06	C07	C10	0.6°	0.0°
C05	C06	C07	O19	179.0°	180.0°
C05	C06	C01	H011	179.3°	180.0°
C06	C05	C04	H041	179.9°	180.0°
C01	C06	C07	C10	179.3°	180.0°
C01	C06	C07	O19	0.3°	0.0°
C06	C01	C02	H021	179.4°	180.0°
C12	C11	C09	N08	30.2°	90.0°
C12	C11	C09	H111	119.9°	120.0°
C12	C11	C09	H112	119.9°	120.0°
C12	C11	C09	C10	148.0°	90.0°
C11	C12	C13	H131	9.9°	59.9°
C11	C12	C13	H132	109.8°	60.0°
C12	C11	H111	H112	120.4°	120.0°
C11	C12	H121	H122	118.8°	120.0°
N08	C09	C11	C10	178.2°	180.0°
N08	C09	C10	C07	1.0°	0.2°
N08	C09	C10	O18	179.9°	180.0°
N08	C09	C11	H111	89.7°	30.0°
N08	C09	C11	H112	150.1°	150.0°
C06	C07	C10	C09	0.4°	0.3°
C06	C07	C10	O19	179.6°	180.0°
C06	C07	C10	O18	179.6°	180.0°
C07	C06	C01	H011	0.6°	0.0°
C06	C07	O19	H1	180.0°	90.0°
C11	C09	C10	C07	179.2°	179.8°
C11	C09	C10	O18	1.6°	0.0°
C09	C11	H111	H112	120.4°	120.0°
C09	C11	C12	H121	70.2°	60.0°
C09	C11	C12	H122	170.6°	59.9°
C09	C10	C07	O18	179.2°	179.7°
C09	C10	C07	O19	180.0°	179.8°
C10	C09	C11	H111	92.1°	150.0°
C10	C09	C11	H112	28.1°	30.0°
C09	C10	O18	H181	180.0°	90.3°
C07	C10	O18	H181	0.8°	90.0°
C10	C07	O19	H1	0.4°	90.0°
O19	C07	C10	O18	0.8°	0.0°
H131	C13	C12	H121	130.3°	60.0°
H131	C13	C12	H122	110.5°	180.0°
H131	C13	C14	H142	113.5°	180.0°
H131	C13	C14	H141	5.8°	60.1°
H132	C13	C12	H121	10.5°	180.0°
H132	C13	C12	H122	129.8°	60.0°
H132	C13	C14	H142	126.7°	60.0°
H132	C13	C14	H141	113.9°	180.0°
H151	C15	C14	H142	142.3°	NaN°
H151	C15	C14	H141	98.3°	60.1°
H151	C15	C16	H161	114.2°	180.0°
H151	C15	C16	H162	126.3°	60.1°
H152	C15	C14	H142	21.6°	60.0°
H152	C15	C14	H141	140.9°	179.9°
H152	C15	C16	H161	6.5°	60.1°
H152	C15	C16	H162	112.9°	180.0°
H171	C17	H172	H173	120.0°	120.1°
H171	C17	C16	H161	59.7°	180.0°
H171	C17	C16	H162	59.7°	60.1°
H172	C17	C16	H161	60.3°	60.0°
H172	C17	C16	H162	179.7°	180.0°
H173	C17	C16	H161	179.7°	60.0°
H173	C17	C16	H162	60.3°	60.0°
H011	C01	C02	H021	0.6°	0.0°
H021	C02	C03	H031	0.3°	0.0°
H031	C03	C04	H041	0.0°	0.1°
H111	C11	C12	H121	49.7°	60.1°
H111	C11	C12	H122	69.5°	180.0°
H112	C11	C12	H121	170.0°	179.9°
H112	C11	C12	H122	50.8°	60.0°

Release date:	2019-07-03
Definition date:	2019-04-09
Last modified:	2019-06-28
Release status:	REL
Processing site:	RCSB
Derived from:	6RB3