9WE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	doub	1.22Å	1.23Å
C16	N15	sing	1.47Å	1.47Å
C16	C17	sing	1.53Å	1.52Å
C14	N15	sing	1.47Å	1.47Å
C14	C13	sing	1.53Å	1.53Å
N15	C18	sing	1.38Å	1.36Å
C12	C17	sing	1.53Å	1.52Å
C12	C13	sing	1.53Å	1.52Å
C12	N11	sing	1.47Å	1.47Å
C02	N11	sing	1.35Å	1.36Å
C02	N03	sing	1.35Å	1.36Å
C18	N23	doub	1.33Å	1.34Å	Aromatic
C18	N19	sing	1.32Å	1.35Å	Aromatic
N23	C22	sing	1.32Å	1.35Å	Aromatic
C04	N03	sing	1.47Å	1.46Å
C04	C05	sing	1.51Å	1.51Å
N19	C20	doub	1.32Å	1.34Å	Aromatic
C22	C21	doub	1.39Å	1.38Å	Aromatic
C20	C21	sing	1.39Å	1.38Å	Aromatic
C05	C06	doub	1.39Å	1.39Å	Aromatic
C05	C10	sing	1.38Å	1.38Å	Aromatic
C06	C07	sing	1.39Å	1.39Å	Aromatic
C07	C08	doub	1.38Å	1.38Å	Aromatic
C10	N09	doub	1.32Å	1.34Å	Aromatic
C08	N09	sing	1.32Å	1.34Å	Aromatic
C10	H30	sing	1.08Å	1.08Å
C13	H34	sing	1.09Å	1.10Å
C13	H33	sing	1.09Å	1.10Å
C17	H40	sing	1.09Å	1.10Å
C17	H39	sing	1.09Å	1.10Å
C20	H41	sing	1.08Å	1.08Å
C21	H42	sing	1.08Å	1.08Å
C22	H43	sing	1.08Å	1.08Å
N03	H24	sing	0.97Å	1.00Å
C04	H25	sing	1.09Å	1.10Å
C04	H26	sing	1.09Å	1.10Å
C06	H27	sing	1.08Å	1.08Å
C07	H28	sing	1.08Å	1.08Å
C08	H29	sing	1.08Å	1.08Å
N11	H31	sing	0.97Å	1.00Å
C12	H32	sing	1.09Å	1.10Å
C14	H35	sing	1.09Å	1.10Å
C14	H36	sing	1.09Å	1.10Å
C16	H38	sing	1.09Å	1.10Å
C16	H37	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	N11	122.6°	120.1°
O01	C02	N03	122.3°	120.0°
N15	C16	C17	111.0°	109.5°
C16	N15	C14	110.1°	111.2°
C16	N15	C18	122.6°	111.0°
N15	C16	H38	109.1°	109.5°
N15	C16	H37	109.1°	109.4°
C16	C17	C12	110.6°	109.3°
C16	C17	H40	109.2°	109.5°
C16	C17	H39	109.2°	109.6°
C17	C16	H38	109.1°	109.5°
C17	C16	H37	109.1°	109.5°
N15	C14	C13	111.0°	109.6°
C14	N15	C18	123.1°	111.0°
N15	C14	H35	109.1°	109.4°
N15	C14	H36	109.1°	109.4°
C14	C13	C12	110.5°	109.3°
C14	C13	H34	109.2°	109.5°
C14	C13	H33	109.2°	109.5°
C13	C14	H35	109.1°	109.5°
C13	C14	H36	109.1°	109.4°
N15	C18	N23	116.8°	119.2°
N15	C18	N19	116.9°	119.3°
C17	C12	C13	110.7°	109.2°
C17	C12	N11	109.9°	109.5°
C12	C17	H40	109.2°	109.5°
C12	C17	H39	109.2°	109.5°
C17	C12	H32	108.2°	109.5°
C13	C12	N11	110.9°	109.5°
C12	C13	H34	109.2°	109.5°
C12	C13	H33	109.2°	109.5°
C13	C12	H32	108.2°	109.5°
C12	N11	C02	123.2°	120.0°
C12	N11	H31	118.4°	120.0°
N11	C12	H32	108.8°	109.6°
N11	C02	N03	115.0°	120.0°
C02	N11	H31	118.4°	120.0°
C02	N03	C04	123.0°	120.0°
C02	N03	H24	118.5°	120.1°
N23	C18	N19	126.3°	121.5°
C18	N23	C22	115.4°	120.7°
C18	N19	C20	115.4°	120.8°
N23	C22	C21	123.6°	119.2°
N23	C22	H43	118.2°	120.3°
N03	C04	C05	113.1°	109.5°
C04	N03	H24	118.5°	119.9°
N03	C04	H25	108.5°	109.4°
N03	C04	H26	108.6°	109.5°
C04	C05	C06	121.8°	120.5°
C04	C05	C10	121.4°	120.4°
C05	C04	H25	108.6°	109.5°
C05	C04	H26	108.5°	109.5°
N19	C20	C21	123.5°	119.2°
N19	C20	H41	118.2°	120.4°
C22	C21	C20	115.8°	118.5°
C22	C21	H42	122.1°	120.7°
C21	C22	H43	118.2°	120.4°
C21	C20	H41	118.3°	120.4°
C20	C21	H42	122.1°	120.7°
C06	C05	C10	116.9°	119.2°
C05	C06	C07	120.2°	118.4°
C05	C06	H27	119.9°	120.8°
C05	C10	N09	124.3°	120.7°
C05	C10	H30	117.9°	119.7°
C06	C07	C08	118.2°	119.2°
C07	C06	H27	119.9°	120.8°
C06	C07	H28	120.9°	120.5°
C07	C08	N09	123.2°	120.8°
C08	C07	H28	120.9°	120.4°
C07	C08	H29	118.4°	119.6°
C10	N09	C08	117.2°	121.7°
N09	C10	H30	117.9°	119.6°
N09	C08	H29	118.4°	119.6°
H34	C13	H33	109.5°	109.5°
H40	C17	H39	109.5°	109.5°
H25	C04	H26	109.5°	109.4°
H35	C14	H36	109.5°	109.5°
H38	C16	H37	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	N11	C12	6.6°	0.1°
O01	C02	N11	N03	177.4°	179.9°
O01	C02	N03	C04	0.8°	0.0°
O01	C02	N03	H24	179.2°	180.0°
O01	C02	N11	H31	173.4°	180.0°
N15	C16	C17	H38	120.2°	120.0°
N15	C16	C17	H37	120.2°	119.9°
C16	N15	C14	C18	157.4°	124.1°
C16	N15	C14	C13	60.6°	61.7°
N15	C16	C17	C12	57.1°	59.1°
C16	N15	C18	N23	27.4°	55.8°
C16	N15	C18	N19	153.3°	123.4°
N15	C16	C17	H40	63.1°	60.7°
N15	C16	C17	H39	177.2°	179.2°
C16	N15	C14	H35	59.6°	58.3°
C16	N15	C14	H36	179.2°	178.3°
N15	C16	H38	H37	119.3°	119.9°
C17	C16	N15	C14	60.6°	61.7°
C17	C16	N15	C18	96.9°	174.2°
C16	C17	C12	H40	120.2°	119.9°
C16	C17	C12	H39	120.2°	120.1°
C16	C17	C12	C13	53.2°	57.6°
C16	C17	C12	N11	176.1°	62.3°
C16	C17	H40	H39	119.4°	120.2°
C16	C17	C12	H32	65.2°	177.5°
C17	C16	H38	H37	119.3°	120.0°
N15	C14	C13	H35	120.2°	120.0°
N15	C14	C13	H36	120.2°	120.0°
N15	C14	C13	C12	57.0°	59.1°
C14	N15	C18	N23	178.0°	180.0°
C14	N15	C18	N19	1.3°	0.8°
N15	C14	C13	H34	177.2°	179.1°
N15	C14	C13	H33	63.1°	60.8°
N15	C14	H35	H36	119.3°	119.9°
C14	N15	C16	H38	179.2°	178.3°
C14	N15	C16	H37	59.7°	58.3°
C13	C14	N15	C18	96.8°	174.1°
C14	C13	C12	C17	53.1°	57.6°
C14	C13	C12	H34	120.1°	120.0°
C14	C13	C12	H33	120.1°	119.9°
C14	C13	C12	N11	175.4°	62.3°
C14	C13	H34	H33	119.5°	120.1°
C14	C13	C12	H32	65.2°	177.6°
C13	C14	H35	H36	119.3°	120.0°
N15	C18	N23	N19	179.2°	179.2°
N15	C18	N23	C22	179.8°	180.0°
N15	C18	N19	C20	178.6°	179.7°
C18	N15	C14	H35	143.0°	65.8°
C18	N15	C14	H36	23.4°	54.1°
C18	N15	C16	H38	23.3°	54.1°
C18	N15	C16	H37	142.9°	65.8°
C17	C12	C13	N11	122.3°	119.9°
C17	C12	C13	H32	118.4°	119.9°
C17	C12	N11	H32	118.3°	120.2°
C17	C12	N11	C02	86.8°	155.0°
C17	C12	C13	H34	173.3°	177.6°
C17	C12	C13	H33	67.0°	62.3°
C12	C17	H40	H39	119.5°	120.1°
C17	C12	N11	H31	93.2°	25.0°
C12	C17	C16	H38	177.3°	179.2°
C12	C17	C16	H37	63.1°	60.8°
C13	C12	N11	H32	118.9°	120.1°
C13	C12	N11	C02	150.5°	85.3°
C12	C13	H34	H33	119.5°	120.0°
C13	C12	C17	H40	67.0°	62.3°
C13	C12	C17	H39	173.3°	177.7°
C13	C12	N11	H31	29.6°	94.7°
C12	C13	C14	H35	63.2°	60.9°
C12	C13	C14	H36	177.2°	179.1°
C12	N11	C02	H31	180.0°	179.9°
C12	N11	C02	N03	176.0°	180.0°
N11	C12	C13	H34	64.4°	57.7°
N11	C12	C13	H33	55.3°	177.8°
N11	C12	C17	H40	55.9°	177.8°
N11	C12	C17	H39	63.8°	57.8°
N11	C02	N03	C04	178.2°	179.9°
N11	C02	N03	H24	1.8°	0.0°
C02	N11	C12	H32	31.5°	34.8°
C02	N03	C04	H24	180.0°	179.9°
C02	N03	C04	C05	146.1°	180.0°
C02	N03	C04	H25	25.6°	60.0°
C02	N03	C04	H26	93.4°	59.9°
N03	C02	N11	H31	3.9°	0.1°
N23	C18	N19	C20	0.6°	0.5°
C18	N23	C22	C21	1.2°	0.5°
C18	N23	C22	H43	178.8°	179.5°
N19	C18	N23	C22	0.6°	0.8°
C18	N19	C20	C21	1.2°	0.0°
C18	N19	C20	H41	178.8°	179.8°
N23	C22	C21	H43	180.0°	180.0°
N23	C22	C21	C20	0.6°	0.0°
N23	C22	C21	H42	179.4°	180.0°
N03	C04	C05	H25	120.5°	120.0°
N03	C04	C05	H26	120.5°	120.1°
N03	C04	C05	C06	106.2°	90.0°
N03	C04	C05	C10	73.2°	90.0°
N03	C04	H25	H26	118.4°	120.0°
C04	C05	C06	C10	179.5°	180.0°
C04	C05	C06	C07	179.8°	180.0°
C04	C05	C10	N09	179.0°	180.0°
C04	C05	C10	H30	1.0°	0.3°
C05	C04	N03	H24	33.9°	0.1°
C05	C04	H25	H26	118.3°	120.0°
C04	C05	C06	H27	0.2°	0.0°
N19	C20	C21	C22	0.7°	0.3°
N19	C20	C21	H41	180.0°	179.8°
N19	C20	C21	H42	179.3°	179.8°
C22	C21	C20	H42	180.0°	179.9°
C22	C21	C20	H41	179.3°	179.9°
C20	C21	C22	H43	179.4°	180.0°
C05	C06	C07	H27	180.0°	180.0°
C05	C06	C07	C08	0.3°	0.0°
C06	C05	C10	N09	0.5°	0.0°
C06	C05	C10	H30	179.5°	179.7°
C06	C05	C04	H25	14.3°	30.0°
C06	C05	C04	H26	133.2°	150.0°
C05	C06	C07	H28	179.7°	180.0°
C10	C05	C06	C07	0.4°	0.0°
C05	C10	N09	H30	180.0°	179.7°
C05	C10	N09	C08	1.4°	0.0°
C10	C05	C04	H25	166.2°	150.0°
C10	C05	C04	H26	47.3°	30.0°
C10	C05	C06	H27	179.7°	180.0°
C06	C07	C08	H28	180.0°	179.9°
C06	C07	C08	N09	0.7°	0.0°
C06	C07	C08	H29	179.3°	180.0°
C07	C08	N09	C10	1.5°	0.0°
C07	C08	N09	H29	180.0°	180.0°
C08	C07	C06	H27	179.8°	180.0°
C10	N09	C08	H29	178.5°	179.9°
C08	N09	C10	H30	178.6°	179.7°
N09	C08	C07	H28	179.3°	179.9°
H34	C13	C12	H32	54.9°	62.5°
H34	C13	C14	H35	57.0°	59.1°
H34	C13	C14	H36	62.6°	60.9°
H33	C13	C12	H32	174.6°	57.6°
H33	C13	C14	H35	176.7°	179.2°
H33	C13	C14	H36	57.1°	59.2°
H40	C17	C12	H32	174.6°	57.7°
H40	C17	C16	H38	57.1°	59.3°
H40	C17	C16	H37	176.7°	179.3°
H39	C17	C12	H32	55.0°	62.4°
H39	C17	C16	H38	62.6°	60.8°
H39	C17	C16	H37	57.0°	59.2°
H41	C20	C21	H42	0.7°	0.0°
H42	C21	C22	H43	0.6°	0.0°
H24	N03	C04	H25	154.4°	120.1°
H24	N03	C04	H26	86.6°	120.0°
H27	C06	C07	H28	0.2°	0.0°
H28	C07	C08	H29	0.7°	0.0°
H31	N11	C12	H32	148.5°	145.1°

Release date:	2018-02-14
Definition date:	2017-07-19
Last modified:	2018-02-09
Release status:	REL
Processing site:	EBI
Derived from:	5OIP