S6B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C05	C04	sing	1.51Å	1.50Å
C06	C04	doub	1.38Å	1.38Å	Aromatic
C06	C07	sing	1.38Å	1.39Å	Aromatic
C04	C03	sing	1.38Å	1.38Å	Aromatic
C07	C08	doub	1.39Å	1.39Å	Aromatic
C03	C02	doub	1.38Å	1.37Å	Aromatic
C08	C02	sing	1.39Å	1.38Å	Aromatic
C08	N09	sing	1.40Å	1.45Å
C02	CL1	sing	1.74Å	1.78Å
N09	C13	sing	1.36Å	1.35Å	Aromatic
N09	C10	sing	1.37Å	1.32Å	Aromatic
C13	N12	doub	1.31Å	1.36Å	Aromatic
C10	C11	doub	1.35Å	1.36Å	Aromatic
N12	C11	sing	1.34Å	1.34Å	Aromatic
C03	H1	sing	1.08Å	1.08Å
C05	H2	sing	1.09Å	1.10Å
C06	H5	sing	1.08Å	1.08Å
C07	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C05	O1	sing	1.43Å	1.42Å
C05	H3	sing	1.09Å	1.10Å
O1	H4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C05	C04	C06	122.7°	119.9°
C05	C04	C03	114.5°	119.9°
C04	C05	H2	107.7°	109.5°
C04	C05	O1	116.5°	109.5°
C04	C05	H3	107.7°	109.5°
C04	C06	C07	119.6°	120.1°
C06	C04	C03	122.8°	120.1°
C04	C06	H5	120.2°	119.9°
C06	C07	C08	119.2°	119.9°
C07	C06	H5	120.2°	119.9°
C06	C07	H6	120.4°	120.0°
C04	C03	C02	115.3°	120.0°
C04	C03	H1	122.4°	120.0°
C07	C08	C02	118.0°	119.8°
C07	C08	N09	116.7°	120.0°
C08	C07	H6	120.4°	120.1°
C03	C02	C08	125.1°	120.0°
C03	C02	CL1	117.6°	120.0°
C02	C03	H1	122.4°	120.0°
C02	C08	N09	125.3°	120.1°
C08	C02	CL1	117.3°	120.0°
C08	N09	C13	124.1°	126.5°
C08	N09	C10	126.3°	126.4°
C13	N09	C10	109.6°	107.1°
N09	C13	N12	107.1°	108.5°
N09	C13	H9	126.5°	125.7°
N09	C10	C11	107.6°	106.8°
N09	C10	H7	126.2°	126.6°
C13	N12	C11	107.6°	109.4°
N12	C13	H9	126.5°	125.7°
C10	C11	N12	108.2°	108.2°
C11	C10	H7	126.2°	126.6°
C10	C11	H8	125.9°	125.9°
N12	C11	H8	125.9°	125.9°
H2	C05	O1	107.7°	109.4°
H2	C05	H3	109.5°	109.5°
O1	C05	H3	107.7°	109.5°
C05	O1	H4	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C05	C04	C06	C03	179.5°	180.0°
C05	C04	C06	C07	179.5°	180.0°
C05	C04	C03	C02	179.6°	180.0°
C05	C04	C03	H1	0.4°	0.0°
C04	C05	H2	O1	126.3°	120.0°
C04	C05	H2	H3	116.8°	120.1°
C05	C04	C06	H5	0.5°	0.0°
C04	C05	O1	H3	121.0°	120.0°
C04	C05	O1	H4	180.0°	180.0°
C04	C06	C07	H5	180.0°	180.0°
C04	C06	C07	C08	0.9°	0.2°
C06	C04	C03	C02	0.8°	0.0°
C06	C04	C03	H1	179.2°	180.0°
C06	C04	C05	H2	111.3°	150.0°
C04	C06	C07	H6	179.1°	180.0°
C06	C04	C05	O1	9.7°	90.0°
C06	C04	C05	H3	130.7°	30.0°
C07	C06	C04	C03	1.0°	0.0°
C06	C07	C08	H6	180.0°	179.8°
C06	C07	C08	C02	0.7°	0.5°
C06	C07	C08	N09	179.7°	180.0°
C04	C03	C02	H1	180.0°	180.0°
C04	C03	C02	C08	0.6°	0.3°
C04	C03	C02	CL1	179.1°	180.0°
C03	C04	C05	H2	68.3°	30.0°
C03	C04	C06	H5	179.0°	180.0°
C03	C04	C05	O1	170.7°	90.0°
C03	C04	C05	H3	49.7°	150.0°
C07	C08	C02	C03	0.6°	0.5°
C07	C08	C02	N09	179.5°	179.6°
C07	C08	C02	CL1	179.1°	179.8°
C07	C08	N09	C13	62.4°	50.1°
C07	C08	N09	C10	114.0°	130.0°
C08	C07	C06	H5	179.1°	179.8°
C03	C02	C08	CL1	179.7°	179.7°
C03	C02	C08	N09	179.9°	179.9°
C02	C08	N09	C13	118.1°	129.5°
C02	C08	N09	C10	65.5°	50.4°
C08	C02	C03	H1	179.4°	179.7°
C02	C08	C07	H6	179.3°	179.8°
N09	C08	C02	CL1	0.4°	0.2°
C08	N09	C13	C10	177.0°	179.9°
C08	N09	C13	N12	177.9°	179.8°
C08	N09	C10	C11	177.6°	179.9°
N09	C08	C07	H6	0.3°	0.2°
C08	N09	C10	H7	2.3°	0.1°
C08	N09	C13	H9	2.2°	0.3°
CL1	C02	C03	H1	0.9°	0.0°
N09	C13	N12	H9	180.0°	179.6°
C13	N09	C10	C11	0.7°	0.0°
N09	C13	N12	C11	0.7°	0.5°
C13	N09	C10	H7	179.2°	179.7°
C10	N09	C13	N12	0.9°	0.3°
N09	C10	C11	H7	180.0°	179.8°
N09	C10	C11	N12	0.3°	0.2°
N09	C10	C11	H8	179.7°	179.8°
C10	N09	C13	H9	179.1°	179.9°
C13	N12	C11	C10	0.2°	0.5°
C13	N12	C11	H8	179.7°	179.6°
C10	C11	N12	H8	180.0°	180.0°
N12	C11	C10	H7	179.7°	180.0°
C11	N12	C13	H9	179.4°	180.0°
H2	C05	O1	H3	118.0°	120.0°
H2	C05	O1	H4	59.0°	60.0°
H5	C06	C07	H6	0.9°	0.0°
H7	C10	C11	H8	0.3°	0.0°
H3	C05	O1	H4	59.0°	60.0°

Release date:	2021-06-16
Definition date:	2020-11-10
Last modified:	2021-06-11
Release status:	REL
Processing site:	PDBE
Derived from:	7AXN