9W2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.39Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C13	N12	sing	1.32Å	1.34Å	Aromatic
C15	N16	doub	1.32Å	1.35Å	Aromatic
C01	C02	sing	1.51Å	1.49Å
N12	C11	doub	1.33Å	1.35Å	Aromatic
N04	C02	sing	1.35Å	1.34Å
N04	C05	sing	1.47Å	1.46Å
N16	C11	sing	1.33Å	1.35Å	Aromatic
C11	N08	sing	1.38Å	1.37Å
C06	C05	sing	1.53Å	1.52Å
C06	C07	sing	1.53Å	1.53Å
C02	O03	doub	1.21Å	1.23Å
C10	C05	sing	1.53Å	1.52Å
C10	C09	sing	1.53Å	1.52Å
N08	C07	sing	1.47Å	1.48Å
N08	C09	sing	1.47Å	1.47Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C01	H5	sing	1.09Å	1.10Å
C01	H6	sing	1.09Å	1.10Å
C01	H7	sing	1.09Å	1.10Å
N04	H8	sing	0.97Å	1.00Å
C05	H9	sing	1.09Å	1.10Å
C06	H10	sing	1.09Å	1.10Å
C06	H11	sing	1.09Å	1.10Å
C07	H12	sing	1.09Å	1.10Å
C07	H13	sing	1.09Å	1.10Å
C09	H14	sing	1.09Å	1.10Å
C09	H15	sing	1.09Å	1.10Å
C14	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C15	115.8°	118.6°
C14	C13	N12	123.5°	119.2°
C14	C13	H3	118.2°	120.4°
C13	C14	H16	122.1°	120.7°
C14	C15	N16	123.6°	119.2°
C14	C15	H4	118.2°	120.5°
C15	C14	H16	122.1°	120.7°
C13	N12	C11	115.5°	120.8°
N12	C13	H3	118.2°	120.4°
C15	N16	C11	115.4°	120.8°
N16	C15	H4	118.2°	120.4°
C01	C02	N04	115.7°	120.0°
C01	C02	O03	121.9°	120.0°
C02	C01	H5	109.5°	109.5°
C02	C01	H6	109.5°	109.5°
C02	C01	H7	109.5°	109.5°
N12	C11	N16	126.1°	121.5°
N12	C11	N08	117.0°	119.3°
C02	N04	C05	123.6°	120.0°
N04	C02	O03	122.4°	120.0°
C02	N04	H8	118.2°	120.0°
N04	C05	C06	110.3°	109.5°
N04	C05	C10	109.7°	109.5°
C05	N04	H8	118.2°	120.0°
N04	C05	H9	109.0°	109.5°
N16	C11	N08	116.8°	119.2°
C11	N08	C07	123.7°	111.0°
C11	N08	C09	122.5°	111.0°
C05	C06	C07	111.1°	109.3°
C06	C05	C10	111.4°	109.1°
C06	C05	H9	108.2°	109.6°
C05	C06	H10	109.1°	109.5°
C05	C06	H11	109.1°	109.5°
C06	C07	N08	111.6°	109.5°
C07	C06	H10	109.1°	109.5°
C07	C06	H11	109.1°	109.5°
C06	C07	H12	109.0°	109.4°
C06	C07	H13	109.0°	109.5°
C05	C10	C09	110.5°	109.3°
C05	C10	H1	109.2°	109.5°
C05	C10	H2	109.2°	109.5°
C10	C05	H9	108.2°	109.5°
C10	C09	N08	110.7°	109.5°
C09	C10	H1	109.2°	109.5°
C09	C10	H2	109.2°	109.5°
C10	C09	H14	109.2°	109.5°
C10	C09	H15	109.2°	109.5°
C07	N08	C09	112.0°	111.2°
N08	C07	H12	108.9°	109.5°
N08	C07	H13	108.9°	109.4°
N08	C09	H14	109.2°	109.4°
N08	C09	H15	109.2°	109.4°
H1	C10	H2	109.5°	109.6°
H5	C01	H6	109.4°	109.5°
H5	C01	H7	109.4°	109.4°
H6	C01	H7	109.5°	109.4°
H10	C06	H11	109.4°	109.5°
H12	C07	H13	109.4°	109.5°
H14	C09	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C15	H16	180.0°	179.9°
C14	C13	N12	H3	180.0°	179.9°
C13	C14	C15	N16	1.3°	0.0°
C14	C13	N12	C11	0.5°	0.0°
C13	C14	C15	H4	178.7°	179.9°
C15	C14	C13	N12	0.8°	0.0°
C14	C15	N16	H4	180.0°	180.0°
C14	C15	N16	C11	1.3°	0.0°
C15	C14	C13	H3	179.2°	179.9°
C13	N12	C11	N16	0.6°	0.0°
C13	N12	C11	N08	179.5°	180.0°
N12	C13	C14	H16	179.1°	179.9°
C15	N16	C11	N12	1.0°	0.0°
C15	N16	C11	N08	179.1°	180.0°
N16	C15	C14	H16	178.7°	179.9°
C01	C02	N04	O03	179.7°	180.0°
C01	C02	N04	C05	178.8°	180.0°
C02	C01	H5	H6	120.0°	120.1°
C02	C01	H5	H7	120.0°	120.0°
C02	C01	H6	H7	120.0°	120.0°
C01	C02	N04	H8	1.2°	0.1°
N12	C11	N16	N08	179.9°	180.0°
N12	C11	N08	C07	0.9°	180.0°
N12	C11	N08	C09	162.6°	55.8°
C11	N12	C13	H3	179.5°	179.9°
C02	N04	C05	H8	180.0°	179.9°
C02	N04	C05	C06	137.3°	85.4°
C02	N04	C05	C10	99.7°	155.0°
N04	C02	C01	H5	179.7°	90.0°
N04	C02	C01	H6	59.8°	30.0°
N04	C02	C01	H7	60.3°	150.0°
C02	N04	C05	H9	18.6°	34.9°
N04	C05	C06	C10	122.1°	119.9°
N04	C05	C06	H9	119.1°	120.2°
N04	C05	C06	C07	174.0°	62.2°
C05	N04	C02	O03	1.4°	0.0°
N04	C05	C10	H9	118.8°	120.1°
N04	C05	C10	C09	176.3°	62.2°
N04	C05	C10	H1	63.5°	177.8°
N04	C05	C10	H2	56.2°	57.7°
N04	C05	C06	H10	53.7°	57.7°
N04	C05	C06	H11	65.8°	177.8°
N16	C11	N08	C07	178.9°	0.1°
N16	C11	N08	C09	17.5°	124.2°
C11	N16	C15	H4	178.6°	179.9°
C11	N08	C07	C06	107.8°	174.2°
C11	N08	C09	C10	106.1°	174.2°
C11	N08	C07	C09	165.1°	124.1°
C11	N08	C07	H12	12.5°	65.8°
C11	N08	C07	H13	131.9°	54.2°
C11	N08	C09	H14	133.7°	54.1°
C11	N08	C09	H15	14.1°	65.8°
C05	C06	C07	H10	120.3°	119.9°
C05	C06	C07	H11	120.3°	120.0°
C06	C05	C10	H9	118.8°	120.0°
C06	C05	C10	C09	53.9°	57.7°
C05	C06	C07	N08	53.1°	59.2°
C06	C05	C10	H1	174.0°	62.3°
C06	C05	C10	H2	66.3°	177.6°
C06	C05	N04	H8	42.7°	94.7°
C05	C06	H10	H11	119.3°	120.1°
C05	C06	C07	H12	173.4°	60.8°
C05	C06	C07	H13	67.3°	179.2°
C07	C06	C05	C10	51.9°	57.7°
C06	C07	N08	H12	120.3°	120.0°
C06	C07	N08	H13	120.3°	120.0°
C06	C07	N08	C09	57.3°	61.7°
C07	C06	C05	H9	66.9°	177.6°
C07	C06	H10	H11	119.2°	120.1°
C06	C07	H12	H13	119.1°	120.0°
O03	C02	C01	H5	0.0°	90.0°
O03	C02	C01	H6	120.0°	149.9°
O03	C02	C01	H7	120.0°	30.0°
O03	C02	N04	H8	178.6°	179.9°
C05	C10	C09	H1	120.2°	119.9°
C05	C10	C09	H2	120.2°	119.9°
C05	C10	C09	N08	57.1°	59.2°
C05	C10	H1	H2	119.5°	120.1°
C10	C05	N04	H8	80.3°	24.9°
C10	C05	C06	H10	68.4°	177.6°
C10	C05	C06	H11	172.1°	62.3°
C05	C10	C09	H14	63.1°	179.2°
C05	C10	C09	H15	177.3°	60.8°
C10	C09	N08	C07	59.2°	61.7°
C10	C09	N08	H14	120.2°	120.1°
C10	C09	N08	H15	120.2°	120.0°
C09	C10	H1	H2	119.5°	120.1°
C09	C10	C05	H9	64.9°	177.7°
C10	C09	H14	H15	119.4°	120.0°
N08	C07	C06	H10	67.2°	179.1°
N08	C07	C06	H11	173.3°	60.8°
N08	C07	H12	H13	119.0°	120.0°
C07	N08	C09	H14	61.0°	178.2°
C07	N08	C09	H15	179.4°	58.3°
N08	C09	C10	H1	177.3°	60.7°
N08	C09	C10	H2	63.0°	179.1°
C09	N08	C07	H12	177.6°	58.3°
C09	N08	C07	H13	63.1°	178.3°
N08	C09	H14	H15	119.4°	119.9°
H1	C10	C05	H9	55.2°	57.7°
H1	C10	C09	H14	57.1°	59.3°
H1	C10	C09	H15	62.5°	179.3°
H2	C10	C05	H9	174.9°	62.4°
H2	C10	C09	H14	176.8°	60.9°
H2	C10	C09	H15	57.1°	59.1°
H3	C13	C14	H16	0.9°	0.0°
H4	C15	C14	H16	1.3°	0.0°
H5	C01	H6	H7	120.0°	119.9°
H8	N04	C05	H9	161.4°	145.0°
H9	C05	C06	H10	172.8°	62.5°
H9	C05	C06	H11	53.3°	57.6°
H10	C06	C07	H12	53.1°	59.1°
H10	C06	C07	H13	172.5°	60.9°
H11	C06	C07	H12	66.4°	179.2°
H11	C06	C07	H13	53.0°	59.2°

Release date:	2018-02-14
Definition date:	2017-07-19
Last modified:	2018-02-09
Release status:	REL
Processing site:	EBI
Derived from:	5OIN