JTA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.36Å	1.39Å	Aromatic
C12	C08	sing	1.36Å	1.39Å	Aromatic
O11	N09	sing	1.22Å	1.18Å
C14	C15	doub	1.40Å	1.41Å	Aromatic
C08	N09	sing	1.48Å	1.45Å
C08	C07	doub	1.40Å	1.41Å	Aromatic
N09	O10	doub	1.22Å	1.18Å
C15	C07	sing	1.42Å	1.37Å	Aromatic
C15	C16	sing	1.41Å	1.40Å	Aromatic
C07	N06	sing	1.34Å	1.35Å	Aromatic
O17	C16	sing	1.35Å	1.40Å
C16	C04	doub	1.40Å	1.39Å	Aromatic
N06	C05	doub	1.31Å	1.32Å	Aromatic
C04	C05	sing	1.41Å	1.39Å	Aromatic
C04	C02	sing	1.47Å	1.52Å
O03	C02	doub	1.22Å	1.26Å
C02	O01	sing	1.35Å	1.26Å
C13	H1	sing	1.08Å	1.08Å
C05	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
O01	H5	sing	0.97Å	0.95Å
O17	H6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	119.8°	120.8°
C13	C12	C08	119.8°	121.0°
C12	C13	H1	120.1°	119.5°
C13	C12	H3	120.1°	119.5°
C13	C14	C15	120.1°	119.6°
C14	C13	H1	120.1°	119.6°
C13	C14	H4	119.9°	120.2°
C12	C08	N09	119.5°	120.1°
C12	C08	C07	120.5°	119.8°
C08	C12	H3	120.1°	119.5°
O11	N09	C08	118.8°	120.0°
O11	N09	O10	120.5°	120.0°
C14	C15	C07	120.2°	119.7°
C14	C15	C16	120.1°	121.2°
C15	C14	H4	120.0°	120.2°
N09	C08	C07	120.0°	120.1°
C08	N09	O10	120.7°	120.0°
C08	C07	C15	119.6°	119.0°
C08	C07	N06	119.4°	120.8°
C07	C15	C16	119.7°	119.0°
C15	C07	N06	121.0°	120.2°
C15	C16	O17	119.8°	121.1°
C15	C16	C04	118.3°	117.8°
C07	N06	C05	120.5°	122.0°
O17	C16	C04	122.0°	121.1°
C16	O17	H6	109.5°	114.0°
C16	C04	C05	118.8°	119.3°
C16	C04	C02	121.4°	120.3°
N06	C05	C04	121.8°	121.6°
N06	C05	H2	119.1°	119.2°
C05	C04	C02	119.8°	120.4°
C04	C05	H2	119.1°	119.2°
C04	C02	O03	119.9°	120.0°
C04	C02	O01	119.6°	120.0°
O03	C02	O01	120.5°	119.9°
C02	O01	H5	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H1	180.0°	179.7°
C13	C12	C08	H3	180.0°	179.9°
C12	C13	C14	C15	0.1°	0.0°
C13	C12	C08	N09	179.7°	180.0°
C13	C12	C08	C07	0.2°	0.0°
C12	C13	C14	H4	179.9°	179.9°
C14	C13	C12	C08	0.0°	0.0°
C13	C14	C15	H4	180.0°	180.0°
C13	C14	C15	C07	0.5°	0.0°
C13	C14	C15	C16	179.8°	180.0°
C14	C13	C12	H3	179.9°	180.0°
C12	C08	N09	O11	51.2°	180.0°
C12	C08	N09	C07	179.9°	180.0°
C12	C08	N09	O10	129.4°	0.1°
C12	C08	C07	C15	0.5°	0.0°
C12	C08	C07	N06	179.7°	180.0°
C08	C12	C13	H1	180.0°	179.7°
O11	N09	C08	O10	179.4°	180.0°
O11	N09	C08	C07	128.7°	0.0°
C14	C15	C07	C08	0.7°	0.0°
C14	C15	C07	C16	179.4°	180.0°
C14	C15	C07	N06	179.5°	180.0°
C14	C15	C16	O17	0.2°	0.1°
C14	C15	C16	C04	179.6°	180.0°
C15	C14	C13	H1	179.9°	179.7°
N09	C08	C07	C15	179.4°	179.9°
N09	C08	C07	N06	0.4°	0.0°
N09	C08	C12	H3	0.2°	0.1°
C07	C08	N09	O10	50.7°	179.9°
C08	C07	C15	N06	179.8°	180.0°
C08	C07	C15	C16	179.9°	180.0°
C08	C07	N06	C05	179.6°	180.0°
C07	C08	C12	H3	179.8°	179.9°
C07	C15	C16	O17	179.5°	180.0°
C07	C15	C16	C04	0.3°	0.0°
C15	C07	N06	C05	0.2°	0.0°
C07	C15	C14	H4	179.5°	180.0°
C16	C15	C07	N06	0.2°	0.0°
C15	C16	O17	C04	179.8°	179.9°
C15	C16	C04	C05	0.1°	0.1°
C15	C16	C04	C02	179.5°	180.0°
C16	C15	C14	H4	0.2°	0.1°
C15	C16	O17	H6	174.2°	90.0°
C07	N06	C05	C04	0.4°	0.0°
C07	N06	C05	H2	179.6°	180.0°
O17	C16	C04	C05	179.7°	180.0°
O17	C16	C04	C02	0.7°	0.1°
C16	C04	C05	N06	0.3°	0.0°
C16	C04	C05	C02	179.6°	180.0°
C16	C04	C02	O03	13.0°	0.0°
C16	C04	C02	O01	168.3°	179.9°
C16	C04	C05	H2	179.7°	179.9°
C04	C16	O17	H6	6.0°	90.1°
N06	C05	C04	H2	180.0°	180.0°
N06	C05	C04	C02	179.8°	180.0°
C05	C04	C02	O03	166.5°	180.0°
C05	C04	C02	O01	12.2°	0.0°
C04	C02	O03	O01	178.7°	180.0°
C02	C04	C05	H2	0.1°	0.0°
C04	C02	O01	H5	178.7°	179.9°
O03	C02	O01	H5	0.0°	0.0°
H1	C13	C12	H3	0.0°	0.4°
H1	C13	C14	H4	0.1°	0.3°

Release date:	2019-07-03
Definition date:	2018-09-21
Last modified:	2019-06-28
Release status:	REL
Processing site:	RCSB
Derived from:	6MJ5