T3J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	doub	1.21Å	1.22Å
C02	C03	sing	1.51Å	1.50Å
C02	N05	sing	1.35Å	1.35Å
N05	C06	sing	1.47Å	1.47Å
C06	C07	sing	1.53Å	1.51Å
C07	O08	sing	1.43Å	1.43Å
O08	C09	sing	1.43Å	1.42Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.36Å	Aromatic
C13	F14	sing	1.35Å	1.36Å
C13	C15	sing	1.38Å	1.37Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C09	C10	sing	1.51Å	1.51Å
C09	C17	sing	1.53Å	1.52Å
N05	C17	sing	1.47Å	1.46Å
C10	C16	sing	1.38Å	1.39Å	Aromatic
C15	H151	sing	1.08Å	1.08Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C03	H031	sing	1.09Å	1.10Å
C03	H1	sing	1.09Å	1.10Å
C03	H032	sing	1.09Å	1.10Å
C06	H061	sing	1.09Å	1.10Å
C06	H062	sing	1.09Å	1.10Å
C07	H071	sing	1.09Å	1.10Å
C07	H072	sing	1.09Å	1.10Å
C09	H091	sing	1.09Å	1.10Å
C11	H111	sing	1.08Å	1.08Å
C12	H121	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	C03	119.8°	120.0°
O01	C02	N05	122.3°	120.0°
C03	C02	N05	117.9°	120.0°
C02	C03	H031	109.5°	109.5°
C02	C03	H1	109.5°	109.5°
C02	C03	H032	109.5°	109.4°
C02	N05	C06	122.0°	121.0°
C02	N05	C17	125.5°	120.9°
N05	C06	C07	110.4°	108.4°
C06	N05	C17	112.5°	118.1°
N05	C06	H061	109.2°	109.6°
N05	C06	H062	109.2°	109.7°
C06	C07	O08	112.0°	109.2°
C07	C06	H061	109.3°	109.7°
C07	C06	H062	109.3°	109.7°
C06	C07	H071	108.9°	109.5°
C06	C07	H072	108.8°	109.5°
C07	O08	C09	112.5°	114.2°
O08	C07	H071	108.8°	109.5°
O08	C07	H072	108.8°	109.5°
O08	C09	C10	107.5°	109.5°
O08	C09	C17	110.8°	109.2°
O08	C09	H091	109.2°	109.6°
C10	C11	C12	121.1°	120.1°
C11	C10	C09	119.4°	120.0°
C11	C10	C16	118.6°	120.0°
C10	C11	H111	119.4°	119.9°
C11	C12	C13	118.2°	120.0°
C12	C11	H111	119.4°	120.0°
C11	C12	H121	120.9°	120.1°
C12	C13	F14	117.9°	120.0°
C12	C13	C15	123.2°	119.9°
C13	C12	H121	120.9°	120.0°
F14	C13	C15	119.0°	120.0°
C13	C15	C16	118.0°	120.0°
C13	C15	H151	121.0°	120.1°
C15	C16	C10	120.9°	120.0°
C16	C15	H151	121.0°	120.0°
C15	C16	H161	119.5°	120.0°
C10	C09	C17	113.4°	109.5°
C09	C10	C16	122.0°	120.0°
C10	C09	H091	108.0°	109.5°
C09	C17	N05	110.5°	108.4°
C09	C17	H171	109.2°	109.7°
C09	C17	H172	109.2°	109.7°
C17	C09	H091	107.8°	109.5°
N05	C17	H171	109.2°	109.7°
N05	C17	H172	109.2°	109.6°
C10	C16	H161	119.6°	120.0°
H171	C17	H172	109.5°	109.7°
H031	C03	H1	109.4°	109.5°
H031	C03	H032	109.5°	109.4°
H1	C03	H032	109.5°	109.5°
H061	C06	H062	109.4°	109.7°
H071	C07	H072	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	C03	N05	179.6°	180.0°
O01	C02	N05	C06	0.9°	175.3°
O01	C02	N05	C17	177.0°	4.7°
O01	C02	C03	H031	0.0°	174.6°
O01	C02	C03	H1	120.0°	65.4°
O01	C02	C03	H032	120.0°	54.6°
C03	C02	N05	C06	178.7°	4.7°
C03	C02	N05	C17	3.5°	175.3°
C02	C03	H031	H1	120.0°	120.0°
C02	C03	H031	H032	120.0°	120.0°
C02	C03	H1	H032	120.0°	120.0°
C02	N05	C06	C17	178.1°	180.0°
C02	N05	C06	C07	120.3°	129.5°
C02	N05	C17	C09	156.7°	129.5°
C02	N05	C17	H171	83.1°	9.8°
C02	N05	C17	H172	36.6°	110.8°
N05	C02	C03	H031	179.6°	5.4°
N05	C02	C03	H1	60.4°	114.6°
N05	C02	C03	H032	59.6°	125.4°
C02	N05	C06	H061	119.6°	110.8°
C02	N05	C06	H062	0.1°	9.7°
N05	C06	C07	H061	120.1°	119.7°
N05	C06	C07	H062	120.1°	119.8°
N05	C06	C07	O08	33.3°	52.3°
C06	N05	C17	C09	25.3°	50.5°
C06	N05	C17	H171	94.8°	170.2°
C06	N05	C17	H172	145.5°	69.2°
N05	C06	H061	H062	119.5°	120.5°
N05	C06	C07	H071	153.7°	67.6°
N05	C06	C07	H072	87.1°	172.2°
C06	C07	O08	H071	120.4°	119.9°
C06	C07	O08	H072	120.4°	119.9°
C06	C07	O08	C09	28.4°	62.6°
C07	C06	N05	C17	61.7°	50.5°
C07	C06	H061	H062	119.6°	120.6°
C06	C07	H071	H072	118.9°	120.1°
C07	O08	C09	C10	169.7°	177.5°
C07	O08	C09	C17	65.9°	62.6°
O08	C07	C06	H061	86.8°	67.4°
O08	C07	C06	H062	153.4°	172.1°
O08	C07	H071	H072	118.9°	120.2°
C07	O08	C09	H091	52.7°	57.4°
O08	C09	C10	C11	107.6°	140.3°
O08	C09	C10	C17	122.8°	119.8°
O08	C09	C10	H091	117.7°	120.2°
O08	C09	C17	H091	119.5°	120.0°
O08	C09	C17	N05	36.3°	52.3°
O08	C09	C10	C16	72.4°	39.5°
O08	C09	C17	H171	156.4°	172.0°
O08	C09	C17	H172	83.9°	67.4°
C09	O08	C07	H071	91.9°	57.3°
C09	O08	C07	H072	148.8°	177.5°
C10	C11	C12	H111	180.0°	179.9°
C10	C11	C12	C13	0.1°	0.1°
C11	C10	C16	C15	0.5°	0.1°
C11	C10	C09	C16	180.0°	179.8°
C11	C10	C09	C17	129.6°	99.9°
C11	C10	C09	H091	10.1°	20.1°
C10	C11	C12	H121	179.9°	179.9°
C11	C10	C16	H161	179.5°	179.9°
C11	C12	C13	H121	180.0°	180.0°
C11	C12	C13	F14	179.9°	180.0°
C11	C12	C13	C15	0.0°	0.1°
C12	C11	C10	C09	179.7°	179.7°
C12	C11	C10	C16	0.3°	0.1°
C12	C13	F14	C15	179.9°	180.0°
C12	C13	C15	C16	0.2°	0.1°
C12	C13	C15	H151	179.8°	180.0°
C13	C12	C11	H111	179.9°	180.0°
F14	C13	C15	C16	179.7°	179.9°
F14	C13	C15	H151	0.3°	0.0°
F14	C13	C12	H121	0.1°	0.0°
C13	C15	C16	H151	180.0°	179.9°
C13	C15	C16	C10	0.5°	0.1°
C15	C13	C12	H121	180.0°	180.0°
C13	C15	C16	H161	179.5°	179.9°
C15	C16	C10	C09	179.5°	179.7°
C15	C16	C10	H161	180.0°	179.9°
C10	C09	C17	H091	119.6°	120.1°
C10	C09	C17	N05	157.3°	172.2°
C10	C09	C17	H171	82.6°	68.1°
C10	C09	C17	H172	37.1°	52.5°
C09	C10	C11	H111	0.3°	0.2°
C09	C10	C16	H161	0.5°	0.3°
C09	C17	N05	H171	120.2°	119.7°
C09	C17	N05	H172	120.1°	119.7°
C17	C09	C10	C16	50.4°	80.3°
C09	C17	H171	H172	119.5°	120.6°
N05	C17	H171	H172	119.5°	120.5°
C17	N05	C06	H061	58.5°	69.2°
C17	N05	C06	H062	178.2°	170.3°
N05	C17	C09	H091	83.2°	67.8°
C10	C16	C15	H151	179.5°	180.0°
C16	C10	C09	H091	169.9°	159.7°
C16	C10	C11	H111	179.6°	180.0°
H151	C15	C16	H161	0.5°	0.0°
H171	C17	C09	H091	37.0°	52.0°
H172	C17	C09	H091	156.7°	172.6°
H031	C03	H1	H032	119.9°	120.0°
H061	C06	C07	H071	33.5°	172.7°
H061	C06	C07	H072	152.8°	52.5°
H062	C06	C07	H071	86.2°	52.1°
H062	C06	C07	H072	33.1°	68.0°
H111	C11	C12	H121	0.1°	0.0°

Release date:	2020-03-25
Definition date:	2020-03-16
Last modified:	2020-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	5RER