80Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.53Å	1.51Å
C01	C06	sing	1.53Å	1.47Å
C02	N03	sing	1.47Å	1.51Å
N03	C04	sing	1.47Å	1.47Å
C04	C05	sing	1.53Å	1.51Å
C05	C06	sing	1.53Å	1.52Å
C06	O07	sing	1.43Å	1.38Å
O07	C08	sing	1.36Å	1.42Å
C08	C09	sing	1.39Å	1.41Å	Aromatic
C08	N13	doub	1.32Å	1.35Å	Aromatic
C09	C10	doub	1.38Å	1.44Å	Aromatic
C10	C11	sing	1.39Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.42Å	Aromatic
C11	C14	sing	1.51Å	1.50Å
C12	N13	sing	1.32Å	1.38Å	Aromatic
C14	F15	sing	1.40Å	1.35Å
C14	F16	sing	1.40Å	1.39Å
C14	F17	sing	1.40Å	1.31Å
C01	H011	sing	1.09Å	1.10Å
C01	H012	sing	1.09Å	1.10Å
C02	H021	sing	1.09Å	1.10Å
C02	H022	sing	1.09Å	1.10Å
C06	H06	sing	1.09Å	1.10Å
N03	H03	sing	1.01Å	1.00Å
C04	H041	sing	1.09Å	1.10Å
C04	H042	sing	1.09Å	1.10Å
C05	H051	sing	1.09Å	1.10Å
C05	H052	sing	1.09Å	1.10Å
C09	H09	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C02	C01	C06	111.1°	109.3°
C01	C02	N03	112.5°	109.5°
C02	C01	H011	109.1°	109.5°
C02	C01	H012	109.1°	109.5°
C01	C02	H021	108.7°	109.5°
C01	C02	H022	108.7°	109.4°
C01	C06	C05	112.2°	109.2°
C01	C06	O07	109.8°	109.5°
C06	C01	H011	109.0°	109.5°
C06	C01	H012	109.1°	109.5°
C01	C06	H06	108.3°	109.5°
C02	N03	C04	112.1°	111.2°
N03	C02	H021	108.7°	109.5°
N03	C02	H022	108.7°	109.4°
C02	N03	H03	108.8°	111.0°
N03	C04	C05	111.6°	109.5°
C04	N03	H03	108.8°	110.9°
N03	C04	H041	108.9°	109.4°
N03	C04	H042	108.9°	109.5°
C04	C05	C06	112.1°	109.3°
C05	C04	H041	108.9°	109.4°
C05	C04	H042	108.9°	109.5°
C04	C05	H051	108.8°	109.5°
C04	C05	H052	108.8°	109.5°
C05	C06	O07	109.5°	109.5°
C05	C06	H06	107.6°	109.5°
C06	C05	H051	108.8°	109.5°
C06	C05	H052	108.8°	109.5°
C06	O07	C08	108.1°	117.0°
O07	C06	H06	109.4°	109.6°
O07	C08	C09	118.0°	119.7°
O07	C08	N13	121.7°	119.6°
C09	C08	N13	120.3°	120.7°
C08	C09	C10	119.8°	119.1°
C08	C09	H09	120.1°	120.5°
C08	N13	C12	121.3°	121.6°
C09	C10	C11	118.8°	118.5°
C10	C09	H09	120.1°	120.4°
C09	C10	H10	120.6°	120.8°
C10	C11	C12	119.3°	119.3°
C10	C11	C14	119.3°	120.4°
C11	C10	H10	120.6°	120.8°
C12	C11	C14	121.3°	120.4°
C11	C12	N13	120.5°	120.9°
C11	C12	H12	119.8°	119.6°
C11	C14	F15	110.5°	109.5°
C11	C14	F16	109.0°	109.5°
C11	C14	F17	109.6°	109.5°
N13	C12	H12	119.8°	119.6°
F15	C14	F16	108.8°	109.5°
F15	C14	F17	109.4°	109.5°
F16	C14	F17	109.5°	109.5°
H011	C01	H012	109.4°	109.6°
H021	C02	H022	109.5°	109.5°
H041	C04	H042	109.5°	109.5°
H051	C05	H052	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C02	C01	C06	H011	120.3°	120.0°
C02	C01	C06	H012	120.3°	119.9°
C01	C02	N03	H021	120.5°	120.1°
C01	C02	N03	H022	120.5°	119.9°
C01	C02	N03	C04	53.6°	61.8°
C02	C01	C06	C05	53.4°	57.7°
C02	C01	C06	O07	68.6°	177.6°
C02	C01	H011	H012	119.3°	120.1°
C01	C02	H021	H022	118.6°	119.9°
C02	C01	C06	H06	172.0°	62.2°
C01	C02	N03	H03	66.8°	174.2°
C06	C01	C02	N03	53.6°	59.2°
C01	C06	C05	C04	53.8°	57.6°
C01	C06	C05	O07	122.2°	119.9°
C01	C06	C05	H06	119.0°	119.9°
C01	C06	O07	H06	118.7°	120.1°
C01	C06	O07	C08	129.3°	150.0°
C06	C01	H011	H012	119.2°	120.1°
C06	C01	C02	H021	174.0°	60.9°
C06	C01	C02	H022	66.9°	179.1°
C01	C06	C05	H051	66.6°	177.6°
C01	C06	C05	H052	174.2°	62.4°
C02	N03	C04	H03	120.4°	124.1°
C02	N03	C04	C05	53.0°	61.7°
N03	C02	C01	H011	173.8°	60.7°
N03	C02	C01	H012	66.7°	179.2°
N03	C02	H021	H022	118.6°	119.9°
C02	N03	C04	H041	173.3°	58.2°
C02	N03	C04	H042	67.3°	178.2°
N03	C04	C05	H041	120.3°	120.0°
N03	C04	C05	H042	120.3°	120.0°
N03	C04	C05	C06	53.1°	59.2°
C04	N03	C02	H021	174.1°	58.3°
C04	N03	C02	H022	66.8°	178.3°
N03	C04	H041	H042	119.0°	120.0°
N03	C04	C05	H051	67.4°	179.1°
N03	C04	C05	H052	173.4°	60.8°
C04	C05	C06	H051	120.4°	120.0°
C04	C05	C06	H052	120.4°	120.0°
C04	C05	C06	O07	68.3°	177.6°
C04	C05	C06	H06	172.9°	62.2°
C05	C04	N03	H03	67.4°	174.2°
C05	C04	H041	H042	119.0°	120.0°
C04	C05	H051	H052	118.8°	120.1°
C05	C06	O07	H06	117.7°	120.2°
C05	C06	O07	C08	107.1°	90.3°
C05	C06	C01	H011	173.7°	62.3°
C05	C06	C01	H012	66.8°	177.6°
C06	C05	C04	H041	173.4°	60.8°
C06	C05	C04	H042	67.3°	179.2°
C06	C05	H051	H052	118.8°	120.0°
C06	O07	C08	C09	32.8°	180.0°
C06	O07	C08	N13	147.1°	0.3°
O07	C06	C01	H011	51.7°	57.6°
O07	C06	C01	H012	171.1°	62.5°
O07	C06	C05	H051	171.3°	62.4°
O07	C06	C05	H052	52.1°	57.6°
O07	C08	C09	N13	179.9°	179.7°
O07	C08	C09	C10	179.8°	179.9°
O07	C08	N13	C12	179.7°	179.8°
C08	O07	C06	H06	10.5°	29.9°
O07	C08	C09	H09	0.2°	0.1°
C08	C09	C10	H09	180.0°	180.0°
C08	C09	C10	C11	0.4°	0.0°
C09	C08	N13	C12	0.2°	0.6°
C08	C09	C10	H10	179.7°	179.9°
N13	C08	C09	C10	0.3°	0.3°
C08	N13	C12	C11	0.6°	0.5°
N13	C08	C09	H09	179.7°	179.8°
C08	N13	C12	H12	179.4°	179.7°
C09	C10	C11	H10	180.0°	179.9°
C09	C10	C11	C12	0.1°	0.1°
C09	C10	C11	C14	179.9°	180.0°
C10	C11	C12	C14	179.9°	180.0°
C10	C11	C12	N13	0.5°	0.2°
C10	C11	C14	F15	118.8°	89.9°
C10	C11	C14	F16	0.7°	150.0°
C10	C11	C14	F17	120.5°	30.0°
C11	C10	C09	H09	179.6°	179.9°
C10	C11	C12	H12	179.5°	180.0°
C11	C12	N13	H12	180.0°	179.7°
C12	C11	C14	F15	61.3°	90.0°
C12	C11	C14	F16	179.2°	30.0°
C12	C11	C14	F17	59.4°	150.0°
C12	C11	C10	H10	179.9°	179.9°
C14	C11	C12	N13	179.6°	179.7°
C11	C14	F15	F16	119.6°	120.0°
C11	C14	F15	F17	120.7°	120.0°
C11	C14	F16	F17	119.9°	120.0°
C14	C11	C10	H10	0.0°	0.1°
C14	C11	C12	H12	0.4°	0.0°
F15	C14	F16	F17	119.6°	120.0°
H011	C01	C02	H021	65.7°	179.2°
H011	C01	C02	H022	53.4°	59.2°
H011	C01	C06	H06	67.7°	177.8°
H012	C01	C02	H021	53.8°	59.1°
H012	C01	C02	H022	172.8°	60.9°
H012	C01	C06	H06	51.7°	57.7°
H021	C02	N03	H03	53.7°	65.7°
H022	C02	N03	H03	172.8°	54.3°
H06	C06	C05	H051	52.5°	57.7°
H06	C06	C05	H052	66.7°	177.8°
H03	N03	C04	H041	52.9°	65.8°
H03	N03	C04	H042	172.3°	54.1°
H041	C04	C05	H051	53.0°	59.2°
H041	C04	C05	H052	66.3°	179.2°
H042	C04	C05	H051	172.3°	60.8°
H042	C04	C05	H052	53.1°	59.2°
H09	C09	C10	H10	0.3°	0.1°

Release date:	2016-03-30
Definition date:	2016-03-12
Last modified:	2016-03-25
Release status:	REL
Processing site:	EBI
Derived from:	5FZA