A1H3Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.53Å	1.53Å
C02	C03	sing	1.51Å	1.52Å
C03	C14	doub	1.40Å	1.40Å	Aromatic
C03	C04	sing	1.38Å	1.42Å	Aromatic
C15	C14	sing	1.47Å	1.42Å	Aromatic
C15	C16	doub	1.34Å	1.36Å	Aromatic
C14	C13	sing	1.40Å	1.39Å	Aromatic
C04	C05	doub	1.39Å	1.37Å	Aromatic
C16	O17	sing	1.34Å	1.32Å	Aromatic
C13	O17	sing	1.35Å	1.33Å	Aromatic
C13	C06	doub	1.39Å	1.41Å	Aromatic
C05	C06	sing	1.38Å	1.40Å	Aromatic
C06	O07	sing	1.36Å	1.46Å
O07	C08	sing	1.43Å	1.41Å
C08	C09	sing	1.53Å	1.56Å
C09	F10	sing	1.40Å	1.36Å
C09	C11	sing	1.53Å	1.52Å
C11	O12	sing	1.43Å	1.42Å
C01	H012	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C01	H011	sing	1.09Å	1.10Å
C02	H021	sing	1.09Å	1.10Å
C02	H022	sing	1.09Å	1.10Å
C04	H041	sing	1.08Å	1.08Å
C05	H051	sing	1.08Å	1.08Å
C08	H082	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C09	H091	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C15	H151	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
O12	H121	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	111.3°	109.5°
C02	C01	H012	109.5°	109.4°
C02	C01	H013	109.4°	109.5°
C02	C01	H011	109.5°	109.4°
C01	C02	H021	109.0°	109.5°
C01	C02	H022	109.0°	109.5°
C02	C03	C14	123.4°	120.1°
C02	C03	C04	117.5°	120.2°
C03	C02	H021	109.0°	109.5°
C03	C02	H022	109.0°	109.4°
C14	C03	C04	119.2°	119.7°
C03	C14	C15	136.5°	134.3°
C03	C14	C13	120.1°	120.2°
C03	C04	C05	120.6°	120.3°
C03	C04	H041	119.7°	119.9°
C14	C15	C16	108.3°	106.2°
C15	C14	C13	103.5°	105.5°
C14	C15	H151	125.8°	126.9°
C15	C16	O17	108.1°	110.1°
C16	C15	H151	125.8°	126.9°
C15	C16	H161	126.0°	124.9°
C14	C13	O17	109.9°	107.3°
C14	C13	C06	120.7°	119.3°
C04	C05	C06	120.5°	120.6°
C05	C04	H041	119.7°	119.8°
C04	C05	H051	119.8°	119.7°
C16	O17	C13	110.2°	110.9°
O17	C16	H161	126.0°	125.0°
O17	C13	C06	129.3°	133.4°
C13	C06	C05	119.0°	119.8°
C13	C06	O07	116.7°	120.1°
C05	C06	O07	124.4°	120.1°
C06	C05	H051	119.7°	119.7°
C06	O07	C08	119.4°	117.0°
O07	C08	C09	108.4°	109.5°
O07	C08	H082	109.7°	109.5°
O07	C08	H081	109.7°	109.5°
C08	C09	F10	111.0°	109.5°
C08	C09	C11	109.3°	109.4°
C09	C08	H082	109.7°	109.5°
C09	C08	H081	109.7°	109.5°
C08	C09	H091	107.7°	109.5°
F10	C09	C11	110.1°	109.5°
F10	C09	H091	110.5°	109.4°
C09	C11	O12	107.0°	109.5°
C11	C09	H091	108.2°	109.5°
C09	C11	H112	110.1°	109.4°
C09	C11	H111	110.1°	109.5°
O12	C11	H112	110.1°	109.5°
O12	C11	H111	110.1°	109.5°
C11	O12	H121	109.5°	114.0°
H012	C01	H013	109.5°	109.5°
H012	C01	H011	109.5°	109.5°
H013	C01	H011	109.4°	109.5°
H021	C02	H022	109.5°	109.5°
H082	C08	H081	109.5°	109.5°
H112	C11	H111	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	H021	120.3°	120.1°
C01	C02	C03	H022	120.3°	120.0°
C01	C02	C03	C14	43.4°	85.1°
C01	C02	C03	C04	137.8°	94.7°
C02	C01	H012	H013	120.0°	120.0°
C02	C01	H012	H011	120.0°	119.9°
C02	C01	H013	H011	120.0°	119.9°
C01	C02	H021	H022	119.2°	120.0°
C02	C03	C14	C04	178.7°	179.8°
C02	C03	C14	C15	1.3°	0.0°
C02	C03	C14	C13	179.1°	179.8°
C02	C03	C04	C05	179.5°	180.0°
C03	C02	C01	H012	180.0°	59.9°
C03	C02	C01	H013	60.0°	180.0°
C03	C02	C01	H011	60.0°	60.0°
C03	C02	H021	H022	119.2°	119.9°
C02	C03	C04	H041	0.5°	0.0°
C03	C14	C15	C13	179.6°	179.8°
C03	C14	C15	C16	179.8°	180.0°
C14	C03	C04	C05	0.7°	0.2°
C03	C14	C13	O17	180.0°	179.7°
C03	C14	C13	C06	0.0°	0.5°
C14	C03	C02	H021	163.7°	35.0°
C14	C03	C02	H022	76.8°	155.0°
C14	C03	C04	H041	179.3°	179.8°
C03	C14	C15	H151	0.2°	0.0°
C04	C03	C14	C15	180.0°	179.8°
C04	C03	C14	C13	0.4°	0.5°
C03	C04	C05	H041	180.0°	180.0°
C03	C04	C05	C06	0.7°	0.0°
C04	C03	C02	H021	17.6°	145.2°
C04	C03	C02	H022	101.9°	25.3°
C03	C04	C05	H051	179.3°	180.0°
C14	C15	C16	H151	180.0°	179.9°
C14	C15	C16	O17	0.0°	0.5°
C15	C14	C13	O17	0.3°	0.1°
C15	C14	C13	C06	179.7°	179.7°
C14	C15	C16	H161	180.0°	180.0°
C16	C15	C14	C13	0.2°	0.3°
C15	C16	O17	H161	180.0°	179.5°
C15	C16	O17	C13	0.2°	0.6°
C14	C13	O17	C16	0.4°	0.4°
C14	C13	O17	C06	179.9°	179.7°
C14	C13	C06	C05	0.0°	0.2°
C14	C13	C06	O07	179.7°	179.8°
C13	C14	C15	H151	179.8°	179.8°
C04	C05	C06	C13	0.3°	0.0°
C04	C05	C06	H051	180.0°	180.0°
C04	C05	C06	O07	180.0°	180.0°
C16	O17	C13	C06	179.7°	179.3°
O17	C16	C15	H151	180.0°	179.5°
O17	C13	C06	C05	179.9°	180.0°
O17	C13	C06	O07	0.4°	0.1°
C13	O17	C16	H161	179.8°	179.9°
C13	C06	C05	O07	179.7°	180.0°
C13	C06	O07	C08	166.2°	180.0°
C13	C06	C05	H051	179.7°	180.0°
C05	C06	O07	C08	14.2°	0.0°
C06	C05	C04	H041	179.3°	180.0°
C06	O07	C08	C09	126.8°	180.0°
O07	C06	C05	H051	0.0°	0.0°
C06	O07	C08	H082	6.9°	60.0°
C06	O07	C08	H081	113.4°	60.0°
O07	C08	C09	H082	119.8°	120.0°
O07	C08	C09	H081	119.8°	120.0°
O07	C08	C09	F10	31.2°	175.0°
O07	C08	C09	C11	152.8°	55.0°
O07	C08	H082	H081	120.5°	120.0°
O07	C08	C09	H091	89.9°	65.0°
C08	C09	F10	C11	121.1°	120.0°
C08	C09	F10	H091	119.4°	120.0°
C08	C09	C11	H091	117.0°	120.0°
C08	C09	C11	O12	111.6°	55.0°
C09	C08	H082	H081	120.5°	120.0°
C08	C09	C11	H112	8.0°	175.0°
C08	C09	C11	H111	128.7°	65.0°
F10	C09	C11	H091	120.9°	120.0°
F10	C09	C11	O12	126.3°	65.0°
F10	C09	C08	H082	151.1°	65.0°
F10	C09	C08	H081	88.6°	55.0°
F10	C09	C11	H112	114.1°	55.0°
F10	C09	C11	H111	6.6°	174.9°
C09	C11	O12	H112	119.6°	120.0°
C09	C11	O12	H111	119.6°	120.0°
C11	C09	C08	H082	87.4°	175.0°
C11	C09	C08	H081	33.0°	65.0°
C09	C11	H112	H111	121.2°	120.0°
C09	C11	O12	H121	180.0°	180.0°
O12	C11	C09	H091	5.4°	175.0°
O12	C11	H112	H111	121.1°	120.0°
H012	C01	H013	H011	120.0°	120.1°
H012	C01	C02	H021	59.7°	180.0°
H012	C01	C02	H022	59.7°	60.0°
H013	C01	C02	H021	60.3°	60.0°
H013	C01	C02	H022	179.7°	60.0°
H011	C01	C02	H021	179.7°	60.0°
H011	C01	C02	H022	60.3°	180.0°
H041	C04	C05	H051	0.6°	0.0°
H082	C08	C09	H091	30.0°	55.0°
H081	C08	C09	H091	150.3°	175.0°
H091	C09	C11	H112	125.0°	65.0°
H091	C09	C11	H111	114.2°	55.0°
H112	C11	O12	H121	60.3°	60.0°
H111	C11	O12	H121	60.4°	60.0°
H151	C15	C16	H161	0.0°	0.1°

Release date:	2025-02-05
Definition date:	2024-02-05
Last modified:	2025-01-31
Release status:	REL
Processing site:	PDBE
Derived from:	8RW8