JNC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	N02	sing	1.46Å	1.48Å
N02	C03	sing	1.38Å	1.40Å
C03	C20	sing	1.46Å	1.49Å	Aromatic
C03	N04	doub	1.32Å	1.38Å	Aromatic
N04	C05	sing	1.33Å	1.39Å	Aromatic
C05	CL06	sing	1.74Å	1.84Å
C05	N07	doub	1.31Å	1.35Å	Aromatic
N07	C08	sing	1.35Å	1.40Å	Aromatic
C08	C20	sing	1.48Å	1.44Å	Aromatic
C08	C09	doub	1.38Å	1.45Å	Aromatic
C09	C10	sing	1.51Å	1.53Å
C09	N18	sing	1.35Å	1.36Å	Aromatic
C10	C11	sing	1.51Å	1.61Å
C11	C17	doub	1.38Å	1.44Å	Aromatic
C11	C12	sing	1.38Å	1.43Å	Aromatic
C12	C13	doub	1.38Å	1.42Å	Aromatic
C13	CL14	sing	1.74Å	1.85Å
C13	C15	sing	1.38Å	1.43Å	Aromatic
C15	C16	doub	1.38Å	1.43Å	Aromatic
C16	C17	sing	1.38Å	1.44Å	Aromatic
N18	N19	sing	1.29Å	1.35Å	Aromatic
N19	C20	doub	1.31Å	1.38Å	Aromatic
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C15	H151	sing	1.08Å	1.08Å
C17	H171	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
C12	H121	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
N02	H021	sing	0.97Å	1.00Å
N18	H181	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	N02	C03	129.3°	120.0°
N02	C01	H012	109.5°	109.4°
N02	C01	H013	109.4°	109.5°
N02	C01	H011	109.5°	109.4°
C01	N02	H021	104.3°	120.0°
N02	C03	C20	121.4°	121.2°
N02	C03	N04	120.8°	121.2°
C03	N02	H021	104.3°	120.0°
C20	C03	N04	117.8°	117.6°
C03	C20	C08	118.4°	116.9°
C03	C20	N19	133.2°	137.0°
C03	N04	C05	118.4°	122.4°
N04	C05	CL06	117.7°	117.8°
N04	C05	N07	128.2°	124.3°
CL06	C05	N07	114.1°	117.9°
C05	N07	C08	116.1°	120.7°
N07	C08	C20	121.1°	118.1°
N07	C08	C09	132.8°	137.5°
C20	C08	C09	106.1°	104.3°
C08	C20	N19	108.3°	106.1°
C08	C09	C10	133.6°	126.5°
C08	C09	N18	104.3°	106.9°
C10	C09	N18	122.1°	126.5°
C09	C10	C11	114.3°	109.4°
C09	C10	H101	108.3°	109.5°
C09	C10	H102	108.3°	109.5°
C09	N18	N19	114.7°	111.9°
C09	N18	H181	122.7°	124.1°
C10	C11	C17	122.3°	120.0°
C10	C11	C12	119.5°	119.9°
C11	C10	H101	108.2°	109.4°
C11	C10	H102	108.3°	109.5°
C17	C11	C12	118.2°	120.1°
C11	C17	C16	120.9°	120.0°
C11	C17	H171	119.6°	120.0°
C11	C12	C13	119.5°	120.0°
C11	C12	H121	120.3°	120.1°
C12	C13	CL14	118.0°	120.0°
C12	C13	C15	123.7°	119.9°
C13	C12	H121	120.2°	120.0°
CL14	C13	C15	118.3°	120.0°
C13	C15	C16	116.5°	120.0°
C13	C15	H151	121.8°	120.0°
C15	C16	C17	121.2°	120.0°
C16	C15	H151	121.8°	120.0°
C15	C16	H161	119.4°	120.0°
C16	C17	H171	119.5°	120.0°
C17	C16	H161	119.4°	120.0°
N18	N19	C20	106.5°	110.7°
N19	N18	H181	122.7°	124.0°
H101	C10	H102	109.5°	109.5°
H012	C01	H013	109.5°	109.5°
H012	C01	H011	109.4°	109.5°
H013	C01	H011	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	N02	C03	H021	122.6°	180.0°
C01	N02	C03	C20	170.4°	180.0°
C01	N02	C03	N04	9.1°	0.0°
N02	C01	H012	H013	120.0°	120.1°
N02	C01	H012	H011	120.0°	119.9°
N02	C01	H013	H011	120.0°	120.0°
N02	C03	C20	N04	179.6°	180.0°
N02	C03	N04	C05	179.7°	180.0°
N02	C03	C20	C08	179.7°	180.0°
N02	C03	C20	N19	0.3°	0.3°
C03	N02	C01	H012	180.0°	180.0°
C03	N02	C01	H013	60.0°	60.0°
C03	N02	C01	H011	60.0°	60.0°
C20	C03	N04	C05	0.7°	0.0°
C03	C20	C08	N07	0.6°	0.0°
C03	C20	C08	N19	179.5°	179.8°
C03	C20	C08	C09	180.0°	180.0°
C03	C20	N19	N18	179.7°	179.9°
C20	C03	N02	H021	47.9°	0.0°
C03	N04	C05	CL06	179.8°	180.0°
C03	N04	C05	N07	0.6°	0.1°
N04	C03	C20	C08	0.7°	0.0°
N04	C03	C20	N19	179.9°	179.7°
N04	C03	N02	H021	131.7°	180.0°
N04	C05	CL06	N07	179.6°	179.9°
N04	C05	N07	C08	0.4°	0.1°
CL06	C05	N07	C08	180.0°	180.0°
C05	N07	C08	C20	0.4°	0.1°
C05	N07	C08	C09	179.7°	180.0°
N07	C08	C20	C09	179.5°	180.0°
N07	C08	C09	C10	1.7°	0.0°
N07	C08	C09	N18	179.8°	180.0°
N07	C08	C20	N19	179.9°	179.8°
C20	C08	C09	C10	178.9°	179.9°
C20	C08	C09	N18	0.4°	0.0°
C08	C20	N19	N18	0.3°	0.4°
C08	C09	C10	N18	178.2°	179.9°
C08	C09	C10	C11	89.1°	85.1°
C08	C09	N18	N19	0.3°	0.3°
C09	C08	C20	N19	0.4°	0.2°
C08	C09	C10	H101	31.6°	155.0°
C08	C09	C10	H102	150.2°	34.9°
C08	C09	N18	H181	179.7°	180.0°
C09	C10	C11	H101	120.7°	119.9°
C09	C10	C11	H102	120.7°	120.0°
C09	C10	C11	C17	116.0°	90.0°
C09	C10	C11	C12	62.7°	90.0°
C10	C09	N18	N19	179.0°	179.8°
C09	C10	H101	H102	117.8°	120.1°
C10	C09	N18	H181	1.0°	0.1°
N18	C09	C10	C11	89.1°	95.0°
C09	N18	N19	H181	180.0°	179.7°
C09	N18	N19	C20	0.0°	0.4°
N18	C09	C10	H101	150.2°	24.9°
N18	C09	C10	H102	31.6°	144.9°
C10	C11	C17	C12	178.7°	180.0°
C10	C11	C12	C13	179.7°	180.0°
C10	C11	C17	C16	179.7°	179.7°
C11	C10	H101	H102	117.8°	120.0°
C10	C11	C17	H171	0.3°	0.0°
C10	C11	C12	H121	0.3°	0.1°
C17	C11	C12	C13	1.0°	0.0°
C11	C17	C16	C15	0.4°	0.3°
C11	C17	C16	H171	180.0°	179.7°
C17	C11	C10	H101	123.3°	30.0°
C17	C11	C10	H102	4.7°	150.0°
C17	C11	C12	H121	179.1°	179.9°
C11	C17	C16	H161	179.6°	179.7°
C11	C12	C13	H121	180.0°	179.9°
C11	C12	C13	CL14	179.5°	180.0°
C11	C12	C13	C15	0.5°	0.3°
C12	C11	C17	C16	0.9°	0.3°
C12	C11	C10	H101	58.0°	150.0°
C12	C11	C10	H102	176.6°	30.0°
C12	C11	C17	H171	179.1°	180.0°
C12	C13	CL14	C15	180.0°	179.7°
C12	C13	C15	C16	0.1°	0.3°
C12	C13	C15	H151	180.0°	179.7°
CL14	C13	C15	C16	180.0°	180.0°
CL14	C13	C15	H151	0.0°	0.0°
CL14	C13	C12	H121	0.5°	0.0°
C13	C15	C16	H151	180.0°	180.0°
C13	C15	C16	C17	0.1°	0.0°
C15	C13	C12	H121	179.5°	179.7°
C13	C15	C16	H161	179.9°	180.0°
C15	C16	C17	H161	180.0°	180.0°
C15	C16	C17	H171	179.6°	180.0°
C17	C16	C15	H151	179.9°	180.0°
C20	N19	N18	H181	180.0°	179.8°
H151	C15	C16	H161	0.1°	0.0°
H171	C17	C16	H161	0.4°	0.0°
H012	C01	H013	H011	120.0°	120.0°
H012	C01	N02	H021	57.4°	0.1°
H013	C01	N02	H021	62.6°	120.0°
H011	C01	N02	H021	177.4°	120.0°

Release date:	2023-12-06
Definition date:	2023-08-08
Last modified:	2023-12-01
Release status:	REL
Processing site:	PDBE
Derived from:	8Q4W