CQS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N22	C18	sing	1.38Å	1.43Å
C18	N19	doub	1.33Å	1.31Å	Aromatic
C18	C16	sing	1.41Å	1.39Å	Aromatic
N19	C20	sing	1.32Å	1.31Å	Aromatic
N15	C16	sing	1.35Å	1.31Å	Aromatic
N15	C14	doub	1.30Å	1.32Å	Aromatic
C16	C17	doub	1.41Å	1.36Å	Aromatic
C20	N21	doub	1.32Å	1.30Å	Aromatic
C14	N12	sing	1.36Å	1.33Å	Aromatic
C17	N21	sing	1.33Å	1.34Å	Aromatic
C17	N12	sing	1.37Å	1.35Å	Aromatic
N12	C11	sing	1.46Å	1.47Å
C11	C10	sing	1.51Å	1.59Å
O13	C10	doub	1.21Å	1.14Å
C10	N09	sing	1.35Å	1.49Å
N09	C08	sing	1.46Å	1.46Å
C07	C08	sing	1.53Å	1.52Å
C07	C03	sing	1.51Å	1.56Å
C03	C04	doub	1.38Å	1.38Å	Aromatic
C03	C02	sing	1.38Å	1.36Å	Aromatic
C04	C05	sing	1.38Å	1.38Å	Aromatic
C02	C01	doub	1.38Å	1.35Å	Aromatic
C05	C06	doub	1.38Å	1.35Å	Aromatic
C01	C06	sing	1.38Å	1.36Å	Aromatic
C06	S23	sing	1.76Å	1.83Å
N26	S23	sing	1.66Å	1.64Å
O25	S23	doub	1.42Å	1.24Å
S23	O24	doub	1.42Å	1.37Å
C11	H112	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C14	H141	sing	1.08Å	1.08Å
C01	H011	sing	1.08Å	1.08Å
C02	H021	sing	1.08Å	1.08Å
C04	H041	sing	1.08Å	1.08Å
C05	H051	sing	1.08Å	1.08Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C08	H082	sing	1.09Å	1.10Å
C20	H201	sing	1.08Å	1.08Å
N09	H091	sing	0.97Å	1.00Å
N22	H222	sing	0.97Å	1.00Å
N22	H221	sing	0.97Å	1.00Å
N26	H261	sing	0.97Å	1.00Å
N26	H262	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N22	C18	N19	124.3°	120.7°
N22	C18	C16	116.4°	120.8°
C18	N22	H222	109.5°	120.0°
C18	N22	H221	109.5°	120.0°
N19	C18	C16	119.3°	118.5°
C18	N19	C20	119.6°	121.2°
C18	C16	N15	130.9°	134.7°
C18	C16	C17	119.6°	118.1°
N19	C20	N21	122.9°	122.5°
N19	C20	H201	118.6°	118.8°
C16	N15	C14	106.8°	109.4°
N15	C16	C17	109.4°	107.2°
N15	C14	N12	110.4°	110.0°
N15	C14	H141	124.8°	125.0°
C16	C17	N21	117.2°	119.1°
C16	C17	N12	106.0°	106.0°
C20	N21	C17	121.3°	120.6°
N21	C20	H201	118.5°	118.8°
C14	N12	C17	107.1°	107.5°
C14	N12	C11	117.0°	126.3°
N12	C14	H141	124.8°	125.0°
N21	C17	N12	136.7°	134.9°
C17	N12	C11	134.9°	126.3°
N12	C11	C10	106.2°	109.5°
N12	C11	H112	110.3°	109.5°
N12	C11	H111	110.3°	109.4°
C11	C10	O13	115.8°	120.0°
C11	C10	N09	128.0°	120.1°
C10	C11	H112	110.3°	109.5°
C10	C11	H111	110.3°	109.5°
O13	C10	N09	116.1°	120.0°
C10	N09	C08	118.6°	120.0°
C10	N09	H091	120.7°	120.0°
N09	C08	C07	110.9°	109.5°
N09	C08	H081	109.1°	109.5°
N09	C08	H082	109.1°	109.5°
C08	N09	H091	120.7°	120.0°
C08	C07	C03	118.4°	109.5°
C08	C07	H071	107.2°	109.4°
C08	C07	H072	107.2°	109.5°
C07	C08	H081	109.1°	109.4°
C07	C08	H082	109.1°	109.5°
C07	C03	C04	121.9°	120.0°
C07	C03	C02	120.3°	120.0°
C03	C07	H071	107.2°	109.4°
C03	C07	H072	107.2°	109.5°
C04	C03	C02	117.9°	120.0°
C03	C04	C05	119.9°	120.0°
C03	C04	H041	120.1°	120.0°
C03	C02	C01	122.5°	120.0°
C03	C02	H021	118.8°	120.0°
C04	C05	C06	120.1°	120.0°
C05	C04	H041	120.0°	120.0°
C04	C05	H051	120.0°	120.0°
C02	C01	C06	119.2°	120.0°
C02	C01	H011	120.4°	120.0°
C01	C02	H021	118.8°	120.0°
C05	C06	C01	120.4°	120.0°
C05	C06	S23	117.9°	120.0°
C06	C05	H051	119.9°	120.0°
C01	C06	S23	121.6°	120.0°
C06	C01	H011	120.4°	120.0°
C06	S23	N26	106.7°	107.2°
C06	S23	O25	107.3°	106.4°
C06	S23	O24	107.1°	106.4°
N26	S23	O25	117.2°	106.4°
N26	S23	O24	107.6°	106.4°
S23	N26	H261	109.5°	120.0°
S23	N26	H262	109.5°	120.0°
O25	S23	O24	110.5°	123.1°
H112	C11	H111	109.5°	109.4°
H071	C07	H072	109.5°	109.5°
H081	C08	H082	109.5°	109.5°
H222	N22	H221	109.5°	120.0°
H261	N26	H262	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N22	C18	N19	C16	179.9°	179.9°
N22	C18	N19	C20	177.7°	179.9°
N22	C18	C16	N15	2.2°	0.6°
N22	C18	C16	C17	178.6°	180.0°
C18	N22	H222	H221	120.0°	179.9°
N19	C18	C16	N15	177.9°	179.5°
N19	C18	C16	C17	1.4°	0.0°
C18	N19	C20	N21	2.3°	0.0°
C18	N19	C20	H201	177.6°	180.0°
N19	C18	N22	H222	0.0°	0.1°
N19	C18	N22	H221	120.0°	180.0°
C16	C18	N19	C20	2.4°	0.0°
C18	C16	N15	C17	176.7°	179.5°
C18	C16	N15	C14	179.3°	179.8°
C18	C16	C17	N21	0.4°	0.0°
C18	C16	C17	N12	178.1°	180.0°
C16	C18	N22	H222	179.9°	180.0°
C16	C18	N22	H221	59.9°	0.1°
N19	C20	N21	H201	180.0°	180.0°
N19	C20	N21	C17	1.3°	0.0°
C16	N15	C14	N12	1.6°	0.0°
N15	C16	C17	N21	177.5°	179.6°
N15	C16	C17	N12	4.7°	0.4°
C16	N15	C14	H141	178.4°	179.7°
C14	N15	C16	C17	4.0°	0.2°
N15	C14	N12	H141	180.0°	179.7°
N15	C14	N12	C17	1.3°	0.3°
N15	C14	N12	C11	171.6°	179.8°
C16	C17	N21	C20	0.3°	0.0°
C16	C17	N12	C14	3.6°	0.4°
C16	C17	N21	N12	176.8°	180.0°
C16	C17	N12	C11	171.4°	179.7°
C20	N21	C17	N12	177.1°	180.0°
C14	N12	C17	N21	179.3°	179.6°
C14	N12	C17	C11	167.7°	179.9°
C14	N12	C11	C10	57.9°	94.9°
C14	N12	C11	H112	61.6°	145.0°
C14	N12	C11	H111	177.4°	25.1°
N21	C17	N12	C11	11.6°	0.3°
C17	N21	C20	H201	178.7°	180.0°
C17	N12	C11	C10	109.0°	85.0°
C17	N12	C11	H112	131.6°	35.0°
C17	N12	C11	H111	10.6°	155.0°
C17	N12	C14	H141	178.7°	180.0°
N12	C11	C10	H112	119.5°	120.0°
N12	C11	C10	H111	119.5°	120.0°
N12	C11	C10	O13	24.3°	0.3°
N12	C11	C10	N09	154.7°	180.0°
N12	C11	H112	H111	121.5°	120.0°
C11	N12	C14	H141	8.4°	0.1°
C11	C10	O13	N09	179.1°	179.7°
C11	C10	N09	C08	177.2°	180.0°
C10	C11	H112	H111	121.5°	120.0°
C11	C10	N09	H091	2.8°	0.1°
O13	C10	N09	C08	1.7°	0.3°
O13	C10	C11	H112	143.7°	119.8°
O13	C10	C11	H111	95.3°	120.3°
O13	C10	N09	H091	178.3°	179.8°
C10	N09	C08	H091	180.0°	179.9°
C10	N09	C08	C07	88.8°	180.0°
N09	C10	C11	H112	35.2°	59.9°
N09	C10	C11	H111	85.8°	60.0°
C10	N09	C08	H081	151.0°	60.0°
C10	N09	C08	H082	31.4°	60.0°
N09	C08	C07	H081	120.2°	120.0°
N09	C08	C07	H082	120.2°	120.0°
N09	C08	C07	C03	178.9°	180.0°
N09	C08	C07	H071	59.8°	60.1°
N09	C08	C07	H072	57.6°	60.0°
N09	C08	H081	H082	119.4°	120.0°
C08	C07	C03	H071	121.3°	119.9°
C08	C07	C03	H072	121.3°	120.0°
C08	C07	C03	C04	62.8°	90.0°
C08	C07	C03	C02	118.1°	89.9°
C08	C07	H071	H072	116.0°	120.0°
C07	C08	H081	H082	119.3°	120.0°
C07	C08	N09	H091	91.3°	0.0°
C07	C03	C04	C02	179.1°	179.9°
C07	C03	C04	C05	179.8°	179.9°
C07	C03	C02	C01	179.5°	179.9°
C07	C03	C02	H021	0.5°	0.1°
C07	C03	C04	H041	0.2°	0.1°
C03	C07	H071	H072	115.9°	120.0°
C03	C07	C08	H081	58.7°	60.0°
C03	C07	C08	H082	60.9°	60.0°
C03	C04	C05	H041	180.0°	179.9°
C04	C03	C02	C01	0.4°	0.1°
C03	C04	C05	C06	0.2°	0.1°
C04	C03	C02	H021	179.6°	179.9°
C03	C04	C05	H051	179.8°	180.0°
C04	C03	C07	H071	58.5°	150.0°
C04	C03	C07	H072	175.9°	30.0°
C02	C03	C04	C05	1.1°	0.0°
C03	C02	C01	H021	180.0°	179.8°
C03	C02	C01	C06	1.6°	0.2°
C03	C02	C01	H011	178.3°	179.7°
C02	C03	C04	H041	178.9°	179.9°
C02	C03	C07	H071	120.6°	30.0°
C02	C03	C07	H072	3.2°	150.1°
C04	C05	C06	H051	180.0°	179.9°
C04	C05	C06	C01	2.3°	0.0°
C04	C05	C06	S23	179.7°	179.6°
C02	C01	C06	C05	2.9°	0.1°
C02	C01	C06	H011	180.0°	179.9°
C02	C01	C06	S23	179.7°	179.7°
C05	C06	C01	S23	177.4°	179.6°
C05	C06	S23	N26	134.8°	90.4°
C05	C06	S23	O25	8.4°	156.1°
C05	C06	S23	O24	110.2°	23.2°
C05	C06	C01	H011	177.0°	179.8°
C06	C05	C04	H041	179.8°	180.0°
C01	C06	S23	N26	42.6°	90.0°
C01	C06	S23	O25	169.0°	23.5°
C01	C06	S23	O24	72.4°	156.4°
C06	C01	C02	H021	178.4°	180.0°
C01	C06	C05	H051	177.7°	179.9°
C06	S23	N26	O25	120.2°	113.5°
C06	S23	N26	O24	114.6°	113.6°
C06	S23	O25	O24	116.3°	123.0°
S23	C06	C01	H011	0.4°	0.1°
S23	C06	C05	H051	0.3°	0.3°
C06	S23	N26	H261	180.0°	0.0°
C06	S23	N26	H262	60.0°	180.0°
N26	S23	O25	O24	123.7°	122.9°
S23	N26	H261	H262	120.0°	179.9°
O25	S23	N26	H261	59.8°	113.6°
O25	S23	N26	H262	60.2°	66.5°
O24	S23	N26	H261	65.4°	113.5°
O24	S23	N26	H262	174.6°	66.4°
H011	C01	C02	H021	1.7°	0.1°
H041	C04	C05	H051	0.2°	0.1°
H071	C07	C08	H081	179.9°	179.9°
H071	C07	C08	H082	60.4°	60.0°
H072	C07	C08	H081	62.6°	60.0°
H072	C07	C08	H082	177.9°	180.0°
H081	C08	N09	H091	29.0°	119.9°
H082	C08	N09	H091	148.5°	120.0°

Release date:	2018-09-05
Definition date:	2017-09-29
Last modified:	2018-08-31
Release status:	REL
Processing site:	RCSB
Derived from:	6B5A