A1ADF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N02	C01	sing	1.47Å	1.45Å
C03	N02	sing	1.46Å	1.45Å
C04	N02	sing	1.39Å	1.45Å
C06	C05	doub	1.37Å	1.38Å	Aromatic
C05	C04	sing	1.39Å	1.38Å	Aromatic
C07	C04	doub	1.39Å	1.38Å	Aromatic
C08	C07	sing	1.37Å	1.38Å	Aromatic
C09	C08	doub	1.40Å	1.39Å	Aromatic
N10	C09	sing	1.36Å	1.45Å
N11	N10	doub	1.29Å	1.19Å
C12	N11	sing	1.37Å	1.45Å
C13	C12	doub	1.40Å	1.38Å	Aromatic
C14	C13	sing	1.37Å	1.38Å	Aromatic
C15	C14	doub	1.40Å	1.39Å	Aromatic
O17	C16	doub	1.22Å	1.26Å
C16	C15	sing	1.48Å	1.52Å
C19	C15	sing	1.40Å	1.38Å	Aromatic
C20	C19	doub	1.37Å	1.39Å	Aromatic
C06	C09	sing	1.40Å	1.38Å	Aromatic
C12	C20	sing	1.40Å	1.40Å	Aromatic
C20	H201	sing	1.08Å	1.08Å
C01	H013	sing	1.09Å	1.10Å
C01	H011	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C03	H033	sing	1.09Å	1.10Å
C03	H031	sing	1.09Å	1.10Å
C03	H032	sing	1.09Å	1.10Å
C05	H051	sing	1.08Å	1.08Å
C06	H061	sing	1.08Å	1.08Å
C07	H071	sing	1.08Å	1.08Å
C08	H081	sing	1.08Å	1.08Å
C13	H131	sing	1.08Å	1.08Å
C14	H141	sing	1.08Å	1.08Å
C19	H191	sing	1.08Å	1.08Å
C16	OXT	sing	1.35Å	1.43Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	N02	C03	120.7°	120.0°
C01	N02	C04	119.3°	119.9°
N02	C01	H013	109.5°	109.4°
N02	C01	H011	109.5°	109.4°
N02	C01	H012	109.5°	109.5°
C03	N02	C04	120.0°	120.0°
N02	C03	H033	109.5°	109.4°
N02	C03	H031	109.5°	109.5°
N02	C03	H032	109.5°	109.4°
N02	C04	C05	119.0°	119.9°
N02	C04	C07	120.7°	119.9°
C06	C05	C04	120.3°	120.1°
C05	C06	C09	119.6°	119.9°
C06	C05	H051	119.9°	120.0°
C05	C06	H061	120.2°	120.0°
C05	C04	C07	120.3°	120.2°
C04	C05	H051	119.9°	119.9°
C04	C07	C08	119.6°	120.1°
C04	C07	H071	120.2°	120.0°
C07	C08	C09	119.9°	119.9°
C08	C07	H071	120.2°	119.9°
C07	C08	H081	120.1°	120.1°
C08	C09	N10	121.6°	120.1°
C08	C09	C06	120.4°	119.8°
C09	C08	H081	120.1°	120.0°
C09	N10	N11	120.7°	120.0°
N10	C09	C06	118.0°	120.1°
N10	N11	C12	118.6°	120.1°
N11	C12	C13	117.6°	120.0°
N11	C12	C20	122.0°	120.1°
C12	C13	C14	120.2°	120.0°
C13	C12	C20	120.4°	119.9°
C12	C13	H131	119.9°	120.0°
C13	C14	C15	119.7°	120.0°
C14	C13	H131	119.9°	120.0°
C13	C14	H141	120.2°	120.0°
C14	C15	C16	118.4°	120.0°
C14	C15	C19	120.8°	120.0°
C15	C14	H141	120.2°	120.0°
O17	C16	C15	121.2°	120.0°
O17	C16	OXT	120.2°	119.9°
C16	C15	C19	120.8°	120.0°
C15	C16	OXT	114.9°	120.0°
C15	C19	C20	119.6°	120.0°
C15	C19	H191	120.2°	120.0°
C19	C20	C12	119.3°	120.0°
C19	C20	H201	120.3°	120.1°
C20	C19	H191	120.2°	120.0°
C09	C06	H061	120.2°	120.0°
C12	C20	H201	120.3°	119.9°
H013	C01	H011	109.5°	109.4°
H013	C01	H012	109.5°	109.5°
H011	C01	H012	109.5°	109.5°
H033	C03	H031	109.5°	109.5°
H033	C03	H032	109.4°	109.5°
H031	C03	H032	109.4°	109.5°
C16	OXT	HXT	109.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	N02	C03	C04	178.8°	180.0°
C01	N02	C04	C05	8.2°	180.0°
C01	N02	C04	C07	171.9°	0.2°
N02	C01	H013	H011	120.0°	119.9°
N02	C01	H013	H012	120.0°	120.0°
N02	C01	H011	H012	120.0°	120.0°
C01	N02	C03	H033	180.0°	90.1°
C01	N02	C03	H031	60.0°	30.0°
C01	N02	C03	H032	60.0°	150.0°
C03	N02	C04	C05	173.1°	0.0°
C03	N02	C04	C07	6.8°	179.7°
C03	N02	C01	H013	180.0°	0.1°
C03	N02	C01	H011	60.0°	120.0°
C03	N02	C01	H012	60.0°	120.0°
N02	C03	H033	H031	120.0°	120.0°
N02	C03	H033	H032	120.0°	119.9°
N02	C03	H031	H032	120.0°	120.0°
N02	C04	C05	C06	179.6°	180.0°
N02	C04	C05	C07	179.9°	179.7°
N02	C04	C07	C08	179.5°	180.0°
C04	N02	C01	H013	1.2°	180.0°
C04	N02	C01	H011	121.2°	60.1°
C04	N02	C01	H012	118.8°	60.0°
C04	N02	C03	H033	1.3°	90.0°
C04	N02	C03	H031	118.8°	150.0°
C04	N02	C03	H032	121.3°	30.0°
N02	C04	C05	H051	0.4°	0.0°
N02	C04	C07	H071	0.5°	0.1°
C06	C05	C04	H051	180.0°	180.0°
C06	C05	C04	C07	0.5°	0.3°
C05	C06	C09	C08	0.3°	0.3°
C05	C06	C09	N10	178.2°	180.0°
C05	C06	C09	H061	180.0°	180.0°
C05	C04	C07	C08	0.6°	0.3°
C04	C05	C06	C09	0.4°	0.0°
C04	C05	C06	H061	179.6°	180.0°
C05	C04	C07	H071	179.4°	179.7°
C04	C07	C08	H071	180.0°	179.9°
C04	C07	C08	C09	0.5°	0.0°
C07	C04	C05	H051	179.5°	179.8°
C04	C07	C08	H081	179.5°	180.0°
C07	C08	C09	H081	180.0°	180.0°
C07	C08	C09	N10	178.1°	180.0°
C07	C08	C09	C06	0.3°	0.3°
C08	C09	N10	C06	178.4°	179.7°
C08	C09	N10	N11	4.8°	0.3°
C08	C09	C06	H061	179.7°	179.8°
C09	C08	C07	H071	179.5°	179.9°
C09	N10	N11	C12	177.4°	180.0°
N10	C09	C06	H061	1.8°	0.0°
N10	C09	C08	H081	2.0°	0.0°
N10	N11	C12	C13	175.4°	0.2°
N11	N10	C09	C06	176.8°	180.0°
N10	N11	C12	C20	1.8°	180.0°
N11	C12	C13	C20	177.3°	179.8°
N11	C12	C13	C14	178.2°	179.7°
N11	C12	C20	C19	178.8°	180.0°
N11	C12	C20	H201	1.3°	0.0°
N11	C12	C13	H131	1.8°	0.0°
C12	C13	C14	H131	180.0°	179.7°
C12	C13	C14	C15	0.4°	0.6°
C13	C12	C20	C19	1.6°	0.2°
C13	C12	C20	H201	178.4°	179.7°
C12	C13	C14	H141	179.6°	179.4°
C13	C14	C15	H141	180.0°	180.0°
C13	C14	C15	C16	178.3°	180.0°
C13	C14	C15	C19	1.0°	0.3°
C14	C13	C12	C20	0.9°	0.5°
C14	C15	C16	O17	161.9°	0.1°
C14	C15	C16	C19	179.3°	179.6°
C14	C15	C19	C20	0.3°	0.0°
C15	C14	C13	H131	179.6°	179.7°
C14	C15	C19	H191	179.7°	180.0°
C14	C15	C16	OXT	39.7°	180.0°
O17	C16	C15	OXT	158.5°	179.9°
O17	C16	C15	C19	17.4°	179.7°
O17	C16	OXT	HXT	0.0°	0.0°
C16	C15	C19	C20	179.0°	179.7°
C16	C15	C14	H141	1.7°	0.0°
C16	C15	C19	H191	1.1°	0.4°
C15	C16	OXT	HXT	158.7°	179.9°
C15	C19	C20	H191	180.0°	180.0°
C15	C19	C20	C12	1.0°	0.0°
C15	C19	C20	H201	179.0°	180.0°
C19	C15	C14	H141	179.0°	179.7°
C19	C15	C16	OXT	141.1°	0.4°
C19	C20	C12	H201	180.0°	180.0°
C09	C06	C05	H051	179.7°	180.0°
C06	C09	C08	H081	179.7°	179.7°
C20	C12	C13	H131	179.1°	179.7°
C12	C20	C19	H191	179.0°	180.0°
H201	C20	C19	H191	0.9°	0.0°
H013	C01	H011	H012	120.0°	120.0°
H033	C03	H031	H032	120.0°	120.0°
H051	C05	C06	H061	0.4°	0.0°
H071	C07	C08	H081	0.5°	0.0°
H131	C13	C14	H141	0.4°	0.3°

Release date:	2024-08-07
Definition date:	2024-01-21
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	8VPY