82M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.51Å	1.53Å
C02	N08	sing	1.32Å	1.47Å	Aromatic
C02	C03	doub	1.34Å	1.42Å	Aromatic
N08	C07	doub	1.29Å	1.39Å	Aromatic
O05	C04	sing	1.43Å	1.40Å
C04	C03	sing	1.51Å	1.53Å
C03	S06	sing	1.76Å	1.60Å	Aromatic
C07	S06	sing	1.71Å	1.62Å	Aromatic
C07	C09	sing	1.51Å	1.53Å
C10	C09	sing	1.53Å	1.53Å
C10	N11	sing	1.47Å	1.45Å
C09	N12	sing	1.47Å	1.45Å
N12	C13	sing	1.35Å	1.45Å
C13	O14	doub	1.22Å	1.19Å
C13	C15	sing	1.47Å	1.52Å
C16	C15	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.39Å	1.36Å	Aromatic
C15	N19	sing	1.38Å	1.33Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
N19	C18	sing	1.36Å	1.33Å	Aromatic
C18	C20	sing	1.48Å	1.52Å
C20	C21	doub	1.40Å	1.38Å	Aromatic
C20	C26	sing	1.40Å	1.39Å	Aromatic
C21	C22	sing	1.38Å	1.37Å	Aromatic
C26	C25	doub	1.38Å	1.38Å	Aromatic
C22	F27	sing	1.35Å	1.36Å
C22	C23	doub	1.39Å	1.38Å	Aromatic
C25	C23	sing	1.39Å	1.38Å	Aromatic
C23	CL24	sing	1.74Å	1.78Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
N12	H121	sing	0.97Å	1.00Å
C17	H171	sing	1.08Å	1.08Å
C21	H211	sing	1.08Å	1.08Å
C26	H261	sing	1.08Å	1.08Å
C01	H013	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C01	H011	sing	1.09Å	1.10Å
C04	H042	sing	1.09Å	1.10Å
C04	H041	sing	1.09Å	1.10Å
C09	H091	sing	1.09Å	1.10Å
C16	H161	sing	1.08Å	1.08Å
C25	H251	sing	1.08Å	1.08Å
N11	H111	sing	1.01Å	1.00Å
N11	H112	sing	1.01Å	1.00Å
N19	H191	sing	0.97Å	1.00Å
O05	H051	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	N08	124.1°	122.7°
C01	C02	C03	125.2°	122.7°
C02	C01	H013	109.5°	109.4°
C02	C01	H012	109.5°	109.5°
C02	C01	H011	109.5°	109.5°
N08	C02	C03	110.8°	114.6°
C02	N08	C07	110.1°	117.1°
C02	C03	C04	125.7°	126.1°
C02	C03	S06	109.3°	107.9°
N08	C07	S06	110.6°	110.2°
N08	C07	C09	126.4°	124.9°
O05	C04	C03	109.1°	109.5°
O05	C04	H042	109.6°	109.4°
O05	C04	H041	109.6°	109.5°
C04	O05	H051	109.5°	114.0°
C04	C03	S06	125.0°	126.1°
C03	C04	H042	109.6°	109.5°
C03	C04	H041	109.6°	109.5°
C03	S06	C07	99.2°	90.3°
S06	C07	C09	123.1°	124.9°
C07	C09	C10	115.3°	109.5°
C07	C09	N12	104.8°	109.5°
C07	C09	H091	108.2°	109.5°
C09	C10	N11	108.8°	109.5°
C10	C09	N12	110.8°	109.4°
C09	C10	H101	109.6°	109.5°
C09	C10	H102	109.6°	109.4°
C10	C09	H091	108.3°	109.5°
N11	C10	H101	109.6°	109.5°
N11	C10	H102	109.6°	109.5°
C10	N11	H111	109.5°	111.0°
C10	N11	H112	109.5°	111.0°
C09	N12	C13	119.2°	120.0°
C09	N12	H121	120.4°	120.0°
N12	C09	H091	109.3°	109.5°
N12	C13	O14	120.5°	120.0°
N12	C13	C15	119.7°	120.0°
C13	N12	H121	120.4°	120.0°
O14	C13	C15	119.8°	120.0°
C13	C15	C16	127.5°	126.0°
C13	C15	N19	124.5°	126.0°
C15	C16	C17	107.1°	107.4°
C16	C15	N19	108.0°	108.0°
C15	C16	H161	126.5°	126.2°
C16	C17	C18	107.3°	107.7°
C16	C17	H171	126.4°	126.2°
C17	C16	H161	126.4°	126.3°
C15	N19	C18	109.8°	108.6°
C15	N19	H191	125.1°	125.7°
C17	C18	N19	107.8°	108.3°
C17	C18	C20	126.8°	125.8°
C18	C17	H171	126.4°	126.2°
N19	C18	C20	125.4°	125.8°
C18	N19	H191	125.1°	125.7°
C18	C20	C21	118.2°	120.1°
C18	C20	C26	120.9°	120.1°
C21	C20	C26	120.9°	119.8°
C20	C21	C22	119.6°	119.8°
C20	C21	H211	120.2°	120.1°
C20	C26	C25	119.4°	119.9°
C20	C26	H261	120.3°	120.1°
C21	C22	F27	119.7°	120.0°
C21	C22	C23	119.9°	120.1°
C22	C21	H211	120.2°	120.1°
C26	C25	C23	119.3°	120.2°
C25	C26	H261	120.3°	120.0°
C26	C25	H251	120.4°	120.0°
F27	C22	C23	120.3°	119.9°
C22	C23	C25	120.9°	120.2°
C22	C23	CL24	117.9°	119.9°
C25	C23	CL24	121.3°	119.9°
C23	C25	H251	120.4°	119.9°
H101	C10	H102	109.5°	109.5°
H013	C01	H012	109.5°	109.5°
H013	C01	H011	109.4°	109.4°
H012	C01	H011	109.5°	109.5°
H042	C04	H041	109.5°	109.5°
H111	N11	H112	109.4°	111.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	N08	C03	179.8°	179.7°
C01	C02	N08	C07	179.9°	179.9°
C01	C02	C03	C04	0.3°	0.0°
C01	C02	C03	S06	179.8°	180.0°
C02	C01	H013	H012	120.0°	120.0°
C02	C01	H013	H011	120.0°	120.0°
C02	C01	H012	H011	120.0°	120.0°
N08	C02	C03	C04	179.9°	179.7°
N08	C02	C03	S06	0.4°	0.3°
C02	N08	C07	S06	0.1°	0.2°
C02	N08	C07	C09	179.6°	179.8°
N08	C02	C01	H013	0.0°	89.9°
N08	C02	C01	H012	120.0°	150.1°
N08	C02	C01	H011	120.0°	30.0°
C03	C02	N08	C07	0.3°	0.4°
C02	C03	C04	O05	102.1°	90.1°
C02	C03	C04	S06	179.4°	179.9°
C02	C03	S06	C07	0.4°	0.2°
C03	C02	C01	H013	179.8°	89.7°
C03	C02	C01	H012	59.8°	30.3°
C03	C02	C01	H011	60.2°	150.3°
C02	C03	C04	H042	17.9°	150.0°
C02	C03	C04	H041	138.0°	29.9°
N08	C07	S06	C03	0.2°	0.0°
N08	C07	S06	C09	179.6°	180.0°
N08	C07	C09	C10	18.4°	75.0°
N08	C07	C09	N12	140.5°	45.0°
N08	C07	C09	H091	103.0°	165.0°
O05	C04	C03	H042	120.0°	119.9°
O05	C04	C03	H041	119.9°	120.0°
O05	C04	C03	S06	78.5°	90.0°
O05	C04	H042	H041	120.2°	120.0°
C04	C03	S06	C07	179.9°	179.9°
C03	C04	H042	H041	120.2°	120.0°
C03	C04	O05	H051	180.0°	180.0°
C03	S06	C07	C09	179.4°	180.0°
S06	C03	C04	H042	161.6°	29.9°
S06	C03	C04	H041	41.5°	150.0°
S06	C07	C09	C10	161.2°	105.0°
S06	C07	C09	N12	39.0°	135.0°
S06	C07	C09	H091	77.5°	15.0°
C07	C09	C10	N12	118.8°	120.0°
C07	C09	C10	H091	121.4°	120.0°
C07	C09	C10	N11	144.4°	175.0°
C07	C09	N12	H091	115.8°	120.0°
C07	C09	N12	C13	114.4°	155.0°
C07	C09	C10	H101	95.7°	55.0°
C07	C09	C10	H102	24.5°	65.0°
C07	C09	N12	H121	65.6°	24.9°
C09	C10	N11	H101	119.9°	120.0°
C09	C10	N11	H102	119.9°	120.0°
C10	C09	N12	H091	119.2°	120.0°
C10	C09	N12	C13	120.6°	85.0°
C09	C10	H101	H102	120.3°	119.9°
C10	C09	N12	H121	59.4°	95.1°
C09	C10	N11	H111	180.0°	56.0°
C09	C10	N11	H112	60.0°	179.9°
N11	C10	C09	N12	96.8°	55.0°
N11	C10	H101	H102	120.3°	120.0°
N11	C10	C09	H091	23.0°	65.0°
C10	N11	H111	H112	120.0°	124.0°
C09	N12	C13	H121	180.0°	179.9°
C09	N12	C13	O14	1.0°	0.0°
C09	N12	C13	C15	178.6°	180.0°
N12	C09	C10	H101	23.1°	65.0°
N12	C09	C10	H102	143.3°	175.0°
N12	C13	O14	C15	179.6°	180.0°
N12	C13	C15	C16	15.9°	179.7°
N12	C13	C15	N19	165.9°	0.0°
C13	N12	C09	H091	1.4°	35.0°
O14	C13	C15	C16	163.7°	0.3°
O14	C13	C15	N19	14.5°	180.0°
O14	C13	N12	H121	179.0°	179.9°
C13	C15	C16	N19	178.4°	179.7°
C13	C15	C16	C17	179.2°	179.9°
C13	C15	N19	C18	179.4°	180.0°
C15	C13	N12	H121	1.4°	0.1°
C13	C15	C16	H161	0.7°	0.1°
C13	C15	N19	H191	0.6°	0.0°
C15	C16	C17	H161	180.0°	180.0°
C15	C16	C17	C18	0.4°	0.1°
C16	C15	N19	C18	1.0°	0.2°
C15	C16	C17	H171	179.6°	179.8°
C16	C15	N19	H191	179.1°	179.7°
C17	C16	C15	N19	0.8°	0.2°
C16	C17	C18	H171	180.0°	179.9°
C16	C17	C18	N19	0.2°	0.0°
C16	C17	C18	C20	179.4°	180.0°
C15	N19	C18	C17	0.7°	0.2°
C15	N19	C18	H191	180.0°	180.0°
C15	N19	C18	C20	179.9°	179.9°
N19	C15	C16	H161	179.1°	179.8°
C17	C18	N19	C20	179.2°	180.0°
C17	C18	C20	C21	4.0°	0.0°
C17	C18	C20	C26	176.6°	179.7°
C18	C17	C16	H161	179.6°	179.9°
C17	C18	N19	H191	179.3°	179.8°
N19	C18	C20	C21	175.1°	180.0°
N19	C18	C20	C26	4.3°	0.3°
N19	C18	C17	H171	179.8°	179.9°
C18	C20	C21	C26	179.4°	179.7°
C18	C20	C21	C22	179.8°	179.7°
C18	C20	C26	C25	179.9°	179.7°
C20	C18	C17	H171	0.6°	0.1°
C18	C20	C21	H211	0.2°	0.3°
C18	C20	C26	H261	0.2°	0.2°
C20	C18	N19	H191	0.1°	0.2°
C20	C21	C22	H211	180.0°	180.0°
C21	C20	C26	C25	0.5°	0.0°
C20	C21	C22	F27	179.4°	180.0°
C20	C21	C22	C23	0.2°	0.1°
C21	C20	C26	H261	179.5°	180.0°
C26	C20	C21	C22	0.4°	0.0°
C20	C26	C25	H261	180.0°	179.9°
C20	C26	C25	C23	0.3°	0.1°
C26	C20	C21	H211	179.6°	180.0°
C20	C26	C25	H251	179.7°	180.0°
C21	C22	F27	C23	179.6°	179.9°
C21	C22	C23	C25	0.0°	0.1°
C21	C22	C23	CL24	179.8°	180.0°
C26	C25	C23	C22	0.1°	0.1°
C26	C25	C23	H251	180.0°	180.0°
C26	C25	C23	CL24	179.9°	180.0°
F27	C22	C23	C25	179.6°	180.0°
F27	C22	C23	CL24	0.2°	0.1°
F27	C22	C21	H211	0.6°	0.0°
C22	C23	C25	CL24	179.8°	179.9°
C23	C22	C21	H211	179.8°	179.9°
C22	C23	C25	H251	179.9°	179.9°
C23	C25	C26	H261	179.7°	180.0°
CL24	C23	C25	H251	0.1°	0.0°
H101	C10	C09	H091	142.9°	175.0°
H101	C10	N11	H111	60.1°	64.0°
H101	C10	N11	H112	179.9°	60.1°
H102	C10	C09	H091	96.8°	55.1°
H102	C10	N11	H111	60.1°	176.0°
H102	C10	N11	H112	59.9°	60.0°
H121	N12	C09	H091	178.6°	144.9°
H171	C17	C16	H161	0.4°	0.2°
H261	C26	C25	H251	0.3°	0.0°
H013	C01	H012	H011	120.0°	120.0°
H042	C04	O05	H051	60.1°	60.1°
H041	C04	O05	H051	60.1°	60.0°

Release date:	2017-03-22
Definition date:	2016-12-16
Last modified:	2017-03-17
Release status:	REL
Processing site:	RCSB
Derived from:	5U6E