E1W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O20	C19	sing	1.43Å	1.42Å
O20	C04	sing	1.36Å	1.46Å
C19	C17	sing	1.51Å	1.52Å
C03	C04	doub	1.38Å	1.42Å	Aromatic
C03	C02	sing	1.38Å	1.39Å	Aromatic
C04	C05	sing	1.39Å	1.39Å	Aromatic
O18	C17	doub	1.21Å	1.19Å
C17	N10	sing	1.35Å	1.41Å
C01	C02	sing	1.51Å	1.53Å
C02	C08	doub	1.38Å	1.41Å	Aromatic
C05	N10	sing	1.40Å	1.47Å
C05	C06	doub	1.38Å	1.44Å	Aromatic
N10	C11	sing	1.47Å	1.46Å
C08	C06	sing	1.38Å	1.40Å	Aromatic
C08	CL	sing	1.74Å	1.79Å
C06	C07	sing	1.51Å	1.53Å
C11	C12	sing	1.51Å	1.52Å
N16	C12	doub	1.31Å	1.32Å	Aromatic
N16	N15	sing	1.29Å	1.36Å	Aromatic
C12	N13	sing	1.35Å	1.32Å	Aromatic
N15	N14	doub	1.29Å	1.36Å	Aromatic
N13	N14	sing	1.29Å	1.36Å	Aromatic
C01	H011	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C03	H031	sing	1.08Å	1.08Å
C07	H072	sing	1.09Å	1.10Å
C07	H071	sing	1.09Å	1.10Å
C07	H073	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
N13	H1	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	O20	C04	109.0°	116.7°
O20	C19	C17	109.3°	109.6°
O20	C19	H191	109.5°	109.4°
O20	C19	H192	109.5°	109.4°
O20	C04	C03	119.1°	120.6°
O20	C04	C05	119.2°	119.5°
C19	C17	O18	123.4°	120.1°
C19	C17	N10	113.6°	119.8°
C17	C19	H191	109.5°	109.4°
C17	C19	H192	109.5°	109.5°
C04	C03	C02	119.9°	119.8°
C03	C04	C05	121.7°	119.9°
C04	C03	H031	120.1°	120.1°
C03	C02	C01	119.4°	119.8°
C03	C02	C08	119.6°	120.3°
C02	C03	H031	120.1°	120.1°
C04	C05	N10	116.1°	119.3°
C04	C05	C06	118.3°	120.0°
O18	C17	N10	123.0°	120.2°
C17	N10	C05	120.0°	119.0°
C17	N10	C11	115.4°	120.5°
C01	C02	C08	121.0°	119.9°
C02	C01	H011	109.5°	109.5°
C02	C01	H013	109.5°	109.5°
C02	C01	H012	109.5°	109.4°
C02	C08	C06	121.0°	120.1°
C02	C08	CL	118.2°	119.9°
N10	C05	C06	125.7°	120.7°
C05	N10	C11	124.3°	120.5°
C05	C06	C08	119.5°	119.8°
C05	C06	C07	122.6°	120.1°
N10	C11	C12	111.0°	109.5°
N10	C11	H111	109.1°	109.5°
N10	C11	H112	109.1°	109.4°
C06	C08	CL	120.8°	120.0°
C08	C06	C07	117.8°	120.1°
C06	C07	H072	109.5°	109.5°
C06	C07	H071	109.5°	109.5°
C06	C07	H073	109.4°	109.4°
C11	C12	N16	125.0°	126.7°
C11	C12	N13	125.3°	126.7°
C12	C11	H111	109.1°	109.5°
C12	C11	H112	109.1°	109.5°
C12	N16	N15	108.2°	108.0°
N16	C12	N13	109.7°	106.6°
N16	N15	N14	107.0°	109.4°
C12	N13	N14	108.1°	107.2°
C12	N13	H1	125.9°	126.4°
N15	N14	N13	106.9°	108.8°
N14	N13	H1	125.9°	126.5°
H011	C01	H013	109.4°	109.5°
H011	C01	H012	109.5°	109.4°
H013	C01	H012	109.5°	109.5°
H072	C07	H071	109.5°	109.5°
H072	C07	H073	109.5°	109.5°
H071	C07	H073	109.5°	109.5°
H111	C11	H112	109.5°	109.4°
H191	C19	H192	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	C19	C17	H191	120.0°	120.0°
O20	C19	C17	H192	120.0°	120.0°
C19	O20	C04	C03	137.2°	147.2°
C19	O20	C04	C05	42.0°	32.7°
O20	C19	C17	O18	134.4°	148.4°
O20	C19	C17	N10	45.9°	31.3°
O20	C19	H191	H192	120.1°	119.8°
C04	O20	C19	C17	64.7°	46.3°
O20	C04	C03	C05	179.1°	179.9°
O20	C04	C03	C02	179.4°	180.0°
O20	C04	C05	N10	1.6°	0.2°
O20	C04	C05	C06	179.3°	180.0°
O20	C04	C03	H031	0.5°	0.1°
C04	O20	C19	H191	175.4°	73.7°
C04	O20	C19	H192	55.3°	166.4°
C19	C17	O18	N10	179.7°	179.7°
C19	C17	N10	C05	2.2°	1.7°
C19	C17	N10	C11	177.1°	178.4°
C17	C19	H191	H192	120.1°	120.0°
C04	C03	C02	H031	180.0°	179.9°
C04	C03	C02	C01	179.7°	180.0°
C04	C03	C02	C08	0.2°	0.1°
C03	C04	C05	N10	179.3°	180.0°
C03	C04	C05	C06	0.2°	0.1°
C02	C03	C04	C05	0.3°	0.1°
C03	C02	C01	C08	179.9°	179.9°
C03	C02	C08	C06	0.0°	0.1°
C03	C02	C08	CL	179.9°	180.0°
C03	C02	C01	H011	90.0°	90.0°
C03	C02	C01	H013	150.1°	30.1°
C03	C02	C01	H012	30.1°	150.0°
C04	C05	N10	C17	21.8°	15.5°
C04	C05	N10	C06	179.0°	179.9°
C04	C05	N10	C11	152.6°	164.5°
C04	C05	C06	C08	0.0°	0.1°
C04	C05	C06	C07	179.6°	180.0°
C05	C04	C03	H031	179.6°	180.0°
O18	C17	N10	C05	178.0°	178.0°
O18	C17	N10	C11	3.1°	2.0°
O18	C17	C19	H191	14.4°	91.6°
O18	C17	C19	H192	105.7°	28.4°
C17	N10	C05	C11	174.4°	180.0°
C17	N10	C05	C06	159.2°	164.6°
C17	N10	C11	C12	78.7°	105.0°
C17	N10	C11	H111	161.1°	135.0°
C17	N10	C11	H112	41.5°	15.0°
N10	C17	C19	H191	165.9°	88.7°
N10	C17	C19	H192	74.1°	151.3°
C01	C02	C08	C06	179.9°	180.0°
C01	C02	C08	CL	0.2°	0.1°
C02	C01	H011	H013	120.0°	120.1°
C02	C01	H011	H012	120.0°	119.9°
C02	C01	H013	H012	120.0°	120.0°
C01	C02	C03	H031	0.4°	0.0°
C02	C08	C06	C05	0.1°	0.1°
C02	C08	C06	CL	180.0°	179.9°
C02	C08	C06	C07	179.6°	180.0°
C08	C02	C01	H011	89.9°	89.9°
C08	C02	C01	H013	30.1°	150.0°
C08	C02	C01	H012	150.0°	30.0°
C08	C02	C03	H031	179.7°	180.0°
N10	C05	C06	C08	179.0°	180.0°
N10	C05	C06	C07	1.4°	0.2°
C05	N10	C11	C12	106.6°	75.0°
C05	N10	C11	H111	13.6°	45.1°
C05	N10	C11	H112	133.1°	165.0°
C06	C05	N10	C11	26.4°	15.4°
C05	C06	C08	C07	179.6°	179.9°
C05	C06	C08	CL	180.0°	180.0°
C05	C06	C07	H072	89.8°	62.0°
C05	C06	C07	H071	150.2°	178.0°
C05	C06	C07	H073	30.2°	58.0°
N10	C11	C12	H111	120.2°	120.1°
N10	C11	C12	H112	120.3°	119.9°
N10	C11	C12	N16	9.5°	87.6°
N10	C11	C12	N13	170.0°	92.6°
N10	C11	H111	H112	119.3°	119.9°
C08	C06	C07	H072	89.8°	117.9°
C08	C06	C07	H071	30.2°	2.2°
C08	C06	C07	H073	150.2°	122.1°
CL	C08	C06	C07	0.4°	0.1°
C06	C07	H072	H071	120.0°	120.1°
C06	C07	H072	H073	120.0°	119.9°
C06	C07	H071	H073	120.0°	120.0°
C11	C12	N16	N13	179.6°	179.8°
C11	C12	N16	N15	179.7°	179.9°
C11	C12	N13	N14	179.7°	180.0°
C12	C11	H111	H112	119.3°	120.0°
C11	C12	N13	H1	0.3°	0.0°
C12	N16	N15	N14	0.1°	0.4°
N16	C12	N13	N14	0.1°	0.2°
N16	C12	C11	H111	129.8°	32.4°
N16	C12	C11	H112	110.7°	152.4°
N16	C12	N13	H1	179.9°	179.8°
N15	N16	C12	N13	0.1°	0.3°
N16	N15	N14	N13	0.0°	0.3°
C12	N13	N14	N15	0.1°	0.1°
C12	N13	N14	H1	180.0°	180.0°
N13	C12	C11	H111	49.8°	147.3°
N13	C12	C11	H112	69.7°	27.3°
N15	N14	N13	H1	179.9°	179.9°
H011	C01	H013	H012	120.0°	120.0°
H072	C07	H071	H073	120.0°	120.0°

Release date:	2019-08-21
Definition date:	2018-02-11
Last modified:	2019-08-16
Release status:	REL
Processing site:	EBI
Derived from:	6FPH