9GN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C08	sing	1.53Å	1.52Å
C08	C07	sing	1.53Å	1.53Å
C07	S01	sing	1.81Å	1.82Å
O02	C09	doub	1.21Å	1.27Å
S01	C03	sing	1.76Å	1.78Å
C02	C03	doub	1.38Å	1.41Å	Aromatic
C02	C01	sing	1.40Å	1.41Å	Aromatic
C09	O03	sing	1.35Å	1.27Å
C09	C01	sing	1.47Å	1.50Å
C03	C04	sing	1.40Å	1.39Å	Aromatic
C01	C06	doub	1.40Å	1.40Å	Aromatic
C04	N01	sing	1.40Å	1.41Å
C04	C05	doub	1.39Å	1.40Å	Aromatic
C06	C05	sing	1.39Å	1.40Å	Aromatic
C06	O01	sing	1.36Å	1.37Å
N01	C13	sing	1.37Å	1.39Å	Aromatic
N01	C10	sing	1.37Å	1.37Å	Aromatic
C05	I01	sing	2.09Å	2.11Å
C13	C12	doub	1.35Å	1.38Å	Aromatic
C10	C11	doub	1.35Å	1.38Å	Aromatic
C12	C11	sing	1.41Å	1.41Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C02	H3	sing	1.08Å	1.08Å
C07	H4	sing	1.09Å	1.10Å
C07	H5	sing	1.09Å	1.10Å
C08	H6	sing	1.09Å	1.10Å
C08	H7	sing	1.09Å	1.10Å
O01	H8	sing	0.97Å	0.95Å
O03	H9	sing	0.97Å	0.95Å
C11	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C08	C07	111.9°	109.5°
C14	C08	H6	108.9°	109.5°
C14	C08	H7	108.9°	109.4°
C08	C14	H12	109.5°	109.4°
C08	C14	H13	109.5°	109.5°
C08	C14	H14	109.4°	109.5°
C08	C07	S01	109.4°	109.5°
C08	C07	H4	109.5°	109.5°
C08	C07	H5	109.5°	109.4°
C07	C08	H6	108.9°	109.5°
C07	C08	H7	108.8°	109.5°
C07	S01	C03	104.3°	103.0°
S01	C07	H4	109.5°	109.5°
S01	C07	H5	109.5°	109.5°
O02	C09	O03	126.1°	120.0°
O02	C09	C01	118.1°	120.0°
S01	C03	C02	123.2°	120.0°
S01	C03	C04	118.0°	119.9°
C03	C02	C01	121.5°	119.9°
C02	C03	C04	118.8°	120.1°
C03	C02	H3	119.2°	120.0°
C02	C01	C09	119.4°	120.1°
C02	C01	C06	118.4°	119.8°
C01	C02	H3	119.3°	120.1°
O03	C09	C01	115.9°	120.0°
C09	O03	H9	109.5°	117.0°
C09	C01	C06	122.2°	120.1°
C03	C04	N01	121.7°	119.9°
C03	C04	C05	120.2°	120.2°
C01	C06	C05	119.8°	119.9°
C01	C06	O01	120.6°	120.0°
N01	C04	C05	118.0°	119.9°
C04	N01	C13	121.6°	125.7°
C04	N01	C10	129.9°	125.7°
C04	C05	C06	121.2°	120.1°
C04	C05	I01	120.7°	119.9°
C05	C06	O01	119.6°	120.0°
C06	C05	I01	118.1°	120.0°
C06	O01	H8	109.5°	114.0°
C13	N01	C10	108.4°	108.7°
N01	C13	C12	108.5°	108.2°
N01	C13	H2	125.7°	125.9°
N01	C10	C11	108.1°	108.2°
N01	C10	H1	125.9°	125.9°
C13	C12	C11	106.8°	107.5°
C12	C13	H2	125.7°	125.9°
C13	C12	H11	126.6°	126.2°
C10	C11	C12	108.1°	107.5°
C11	C10	H1	125.9°	125.9°
C10	C11	H10	126.0°	126.3°
C12	C11	H10	125.9°	126.3°
C11	C12	H11	126.6°	126.3°
H4	C07	H5	109.4°	109.5°
H6	C08	H7	109.5°	109.5°
H12	C14	H13	109.5°	109.5°
H12	C14	H14	109.5°	109.5°
H13	C14	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C08	C07	H6	120.4°	120.0°
C14	C08	C07	H7	120.3°	120.0°
C14	C08	C07	S01	62.1°	180.0°
C14	C08	C07	H4	57.9°	60.0°
C14	C08	C07	H5	177.9°	60.0°
C14	C08	H6	H7	118.9°	119.9°
C08	C14	H12	H13	120.0°	120.0°
C08	C14	H12	H14	120.0°	120.0°
C08	C14	H13	H14	120.0°	120.0°
C08	C07	S01	H4	120.0°	120.0°
C08	C07	S01	H5	120.0°	120.0°
C08	C07	S01	C03	167.9°	180.0°
C08	C07	H4	H5	120.0°	119.9°
C07	C08	H6	H7	118.9°	120.0°
C07	C08	C14	H12	180.0°	60.0°
C07	C08	C14	H13	60.0°	60.0°
C07	C08	C14	H14	60.0°	180.0°
C07	S01	C03	C02	13.0°	0.0°
C07	S01	C03	C04	165.8°	180.0°
S01	C07	H4	H5	120.1°	120.0°
S01	C07	C08	H6	177.6°	60.0°
S01	C07	C08	H7	58.3°	60.0°
O02	C09	C01	C02	1.8°	179.7°
O02	C09	O03	C01	179.1°	180.0°
O02	C09	C01	C06	178.0°	0.0°
O02	C09	O03	H9	0.0°	0.0°
S01	C03	C02	C04	178.9°	180.0°
S01	C03	C02	C01	179.0°	180.0°
S01	C03	C04	N01	3.4°	0.0°
S01	C03	C04	C05	179.5°	180.0°
S01	C03	C02	H3	1.0°	0.0°
C03	S01	C07	H4	72.1°	60.0°
C03	S01	C07	H5	47.9°	60.0°
C03	C02	C01	H3	180.0°	180.0°
C03	C02	C01	C09	179.9°	179.7°
C03	C02	C01	C06	0.2°	0.0°
C02	C03	C04	N01	177.7°	180.0°
C02	C03	C04	C05	0.5°	0.0°
C02	C01	C09	O03	179.1°	0.3°
C02	C01	C09	C06	179.7°	179.7°
C01	C02	C03	C04	0.2°	0.0°
C02	C01	C06	C05	0.1°	0.0°
C02	C01	C06	O01	179.9°	180.0°
O03	C09	C01	C06	1.2°	180.0°
C09	C01	C06	C05	179.8°	179.7°
C09	C01	C06	O01	0.2°	0.2°
C09	C01	C02	H3	0.1°	0.3°
C01	C09	O03	H9	179.1°	180.0°
C03	C04	N01	C05	177.2°	179.9°
C03	C04	C05	C06	0.6°	0.0°
C03	C04	N01	C13	101.4°	115.1°
C03	C04	N01	C10	81.2°	65.0°
C03	C04	C05	I01	179.3°	180.0°
C04	C03	C02	H3	179.8°	180.0°
C01	C06	C05	C04	0.3°	0.0°
C01	C06	C05	O01	180.0°	179.9°
C01	C06	C05	I01	179.0°	180.0°
C06	C01	C02	H3	179.9°	180.0°
C01	C06	O01	H8	180.0°	90.1°
N01	C04	C05	C06	177.9°	180.0°
C04	N01	C13	C10	177.9°	179.9°
N01	C04	C05	I01	3.5°	0.0°
C04	N01	C13	C12	178.1°	179.8°
C04	N01	C10	C11	177.7°	180.0°
C04	N01	C10	H1	2.3°	0.2°
C04	N01	C13	H2	1.9°	0.2°
C04	C05	C06	I01	178.7°	180.0°
C04	C05	C06	O01	179.7°	180.0°
C05	C04	N01	C13	75.8°	65.0°
C05	C04	N01	C10	101.6°	114.9°
C05	C06	O01	H8	0.0°	90.0°
O01	C06	C05	I01	1.0°	0.1°
N01	C13	C12	H2	180.0°	179.6°
C13	N01	C10	C11	0.0°	0.1°
N01	C13	C12	C11	0.4°	0.4°
C13	N01	C10	H1	180.0°	179.7°
N01	C13	C12	H11	179.7°	179.9°
C10	N01	C13	C12	0.2°	0.3°
N01	C10	C11	H1	180.0°	179.8°
N01	C10	C11	C12	0.2°	0.1°
C10	N01	C13	H2	179.8°	179.9°
N01	C10	C11	H10	179.8°	179.8°
C13	C12	C11	C10	0.3°	0.3°
C13	C12	C11	H11	180.0°	179.7°
C13	C12	C11	H10	179.6°	179.6°
C10	C11	C12	H10	180.0°	179.9°
C10	C11	C12	H11	179.7°	180.0°
C12	C11	C10	H1	179.8°	180.0°
C11	C12	C13	H2	179.7°	179.9°
H1	C10	C11	H10	0.2°	0.0°
H2	C13	C12	H11	0.3°	0.4°
H4	C07	C08	H6	62.4°	180.0°
H4	C07	C08	H7	178.3°	60.0°
H5	C07	C08	H6	57.6°	60.0°
H5	C07	C08	H7	61.7°	180.0°
H6	C08	C14	H12	59.6°	180.0°
H6	C08	C14	H13	60.4°	60.0°
H6	C08	C14	H14	179.6°	60.0°
H7	C08	C14	H12	59.7°	60.0°
H7	C08	C14	H13	179.7°	180.0°
H7	C08	C14	H14	60.3°	60.0°
H10	C11	C12	H11	0.3°	0.1°
H12	C14	H13	H14	120.0°	120.0°

Release date:	2018-05-09
Definition date:	2017-05-18
Last modified:	2018-05-04
Release status:	REL
Processing site:	EBI
Derived from:	5O1H