A1H3P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.53Å	1.54Å
C02	C03	sing	1.51Å	1.55Å
C03	C14	doub	1.39Å	1.44Å	Aromatic
C03	C04	sing	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.47Å	1.48Å	Aromatic
C15	C16	doub	1.34Å	1.40Å	Aromatic
C14	C13	sing	1.40Å	1.39Å	Aromatic
C04	C05	doub	1.39Å	1.39Å	Aromatic
C16	O17	sing	1.34Å	1.35Å	Aromatic
C13	O17	sing	1.35Å	1.38Å	Aromatic
C13	C06	doub	1.39Å	1.42Å	Aromatic
C05	C06	sing	1.38Å	1.40Å	Aromatic
C06	O07	sing	1.36Å	1.41Å
O07	C08	sing	1.43Å	1.40Å
C08	C09	sing	1.53Å	1.56Å
F10	C09	sing	1.40Å	1.35Å
C09	C11	sing	1.53Å	1.50Å
C11	O12	sing	1.43Å	1.40Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C01	H012	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
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	115.4°	109.5°
C02	C01	H013	109.5°	109.4°
C02	C01	H012	109.5°	109.4°
C02	C01	H011	109.5°	109.4°
C01	C02	H021	108.0°	109.5°
C01	C02	H022	108.0°	109.5°
C02	C03	C14	122.2°	120.2°
C02	C03	C04	119.1°	120.1°
C03	C02	H021	108.0°	109.4°
C03	C02	H022	107.9°	109.5°
C14	C03	C04	118.7°	119.7°
C03	C14	C15	135.6°	134.3°
C03	C14	C13	120.3°	120.2°
C03	C04	C05	120.9°	120.3°
C03	C04	H041	119.6°	119.8°
C14	C15	C16	107.3°	106.2°
C15	C14	C13	104.1°	105.5°
C14	C15	H151	126.3°	126.9°
C15	C16	O17	108.3°	110.1°
C16	C15	H151	126.4°	126.9°
C15	C16	H161	125.9°	124.9°
C14	C13	O17	110.2°	107.3°
C14	C13	C06	120.3°	119.3°
C04	C05	C06	120.9°	120.6°
C05	C04	H041	119.6°	119.9°
C04	C05	H051	119.5°	119.7°
C16	O17	C13	110.0°	110.9°
O17	C16	H161	125.8°	124.9°
O17	C13	C06	129.4°	133.4°
C13	C06	C05	118.9°	119.9°
C13	C06	O07	119.2°	120.1°
C05	C06	O07	121.9°	120.1°
C06	C05	H051	119.5°	119.7°
C06	O07	C08	113.7°	117.0°
O07	C08	C09	108.8°	109.5°
O07	C08	H082	109.6°	109.5°
O07	C08	H081	109.6°	109.4°
C08	C09	F10	109.6°	109.5°
C08	C09	C11	110.1°	109.5°
C09	C08	H082	109.6°	109.5°
C09	C08	H081	109.7°	109.5°
C08	C09	H091	109.1°	109.5°
F10	C09	C11	105.9°	109.5°
F10	C09	H091	112.1°	109.5°
C09	C11	O12	106.2°	109.5°
C09	C11	H111	110.3°	109.5°
C09	C11	H112	110.3°	109.5°
C11	C09	H091	109.9°	109.4°
O12	C11	H111	110.3°	109.5°
O12	C11	H112	110.3°	109.5°
C11	O12	H121	109.5°	114.0°
H111	C11	H112	109.5°	109.4°
H013	C01	H012	109.5°	109.5°
H013	C01	H011	109.4°	109.5°
H012	C01	H011	109.4°	109.5°
H021	C02	H022	109.5°	109.5°
H082	C08	H081	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	H021	120.9°	120.0°
C01	C02	C03	H022	120.9°	120.1°
C01	C02	C03	C14	80.1°	85.0°
C01	C02	C03	C04	102.0°	95.0°
C02	C01	H013	H012	120.0°	120.0°
C02	C01	H013	H011	120.0°	119.9°
C02	C01	H012	H011	120.0°	119.9°
C01	C02	H021	H022	117.3°	120.0°
C02	C03	C14	C04	177.9°	180.0°
C02	C03	C14	C15	2.1°	0.3°
C02	C03	C14	C13	178.4°	180.0°
C02	C03	C04	C05	178.8°	180.0°
C03	C02	C01	H013	180.0°	180.0°
C03	C02	C01	H012	60.0°	59.9°
C03	C02	C01	H011	60.0°	60.1°
C03	C02	H021	H022	117.3°	120.0°
C02	C03	C04	H041	1.3°	0.0°
C03	C14	C15	C13	179.5°	179.8°
C03	C14	C15	C16	179.8°	179.7°
C14	C03	C04	C05	0.8°	0.0°
C03	C14	C13	O17	179.9°	180.0°
C03	C14	C13	C06	0.2°	0.0°
C14	C03	C02	H021	159.0°	35.0°
C14	C03	C02	H022	40.8°	155.0°
C14	C03	C04	H041	179.2°	180.0°
C03	C14	C15	H151	0.2°	0.2°
C04	C03	C14	C15	180.0°	179.7°
C04	C03	C14	C13	0.5°	0.0°
C03	C04	C05	H041	180.0°	180.0°
C03	C04	C05	C06	0.4°	0.1°
C04	C03	C02	H021	18.8°	145.0°
C04	C03	C02	H022	137.1°	25.0°
C03	C04	C05	H051	179.6°	180.0°
C14	C15	C16	H151	180.0°	179.9°
C14	C15	C16	O17	0.0°	0.3°
C15	C14	C13	O17	0.5°	0.2°
C15	C14	C13	C06	179.4°	179.8°
C14	C15	C16	H161	180.0°	179.9°
C16	C15	C14	C13	0.3°	0.0°
C15	C16	O17	H161	180.0°	179.8°
C15	C16	O17	C13	0.4°	0.5°
C14	C13	O17	C16	0.6°	0.4°
C14	C13	O17	C06	179.9°	180.0°
C14	C13	C06	C05	0.6°	0.1°
C14	C13	C06	O07	179.8°	180.0°
C13	C14	C15	H151	179.7°	180.0°
C04	C05	C06	C13	0.3°	0.1°
C04	C05	C06	H051	180.0°	179.9°
C04	C05	C06	O07	179.9°	180.0°
C16	O17	C13	C06	179.4°	179.6°
O17	C16	C15	H151	180.0°	179.8°
O17	C13	C06	C05	179.5°	179.9°
O17	C13	C06	O07	0.1°	0.0°
C13	O17	C16	H161	179.6°	179.8°
C13	C06	C05	O07	179.6°	179.9°
C13	C06	O07	C08	165.9°	180.0°
C13	C06	C05	H051	179.7°	180.0°
C05	C06	O07	C08	14.5°	0.1°
C06	C05	C04	H041	179.6°	179.9°
C06	O07	C08	C09	161.2°	180.0°
O07	C06	C05	H051	0.1°	0.0°
C06	O07	C08	H082	41.3°	59.9°
C06	O07	C08	H081	78.9°	60.0°
O07	C08	C09	H082	119.9°	120.1°
O07	C08	C09	H081	119.9°	120.0°
O07	C08	C09	F10	67.6°	65.0°
O07	C08	C09	C11	176.3°	55.0°
O07	C08	H082	H081	120.3°	119.9°
O07	C08	C09	H091	55.6°	174.9°
C08	C09	F10	C11	118.7°	120.0°
C08	C09	F10	H091	121.4°	120.1°
C08	C09	C11	H091	120.3°	120.0°
C08	C09	C11	O12	134.6°	55.0°
C08	C09	C11	H111	105.9°	175.0°
C08	C09	C11	H112	15.1°	65.0°
C09	C08	H082	H081	120.3°	120.0°
F10	C09	C11	H091	121.3°	120.0°
F10	C09	C11	O12	107.0°	175.0°
F10	C09	C11	H111	12.5°	65.0°
F10	C09	C11	H112	133.5°	55.0°
F10	C09	C08	H082	52.3°	55.1°
F10	C09	C08	H081	172.5°	175.0°
C09	C11	O12	H111	119.5°	120.0°
C09	C11	O12	H112	119.5°	120.0°
C09	C11	H111	H112	121.6°	120.0°
C11	C09	C08	H082	63.8°	175.0°
C11	C09	C08	H081	56.4°	65.0°
C09	C11	O12	H121	180.0°	180.0°
O12	C11	H111	H112	121.5°	120.0°
O12	C11	C09	H091	14.3°	65.0°
H111	C11	C09	H091	133.8°	55.0°
H111	C11	O12	H121	60.5°	60.0°
H112	C11	C09	H091	105.1°	175.0°
H112	C11	O12	H121	60.5°	60.0°
H013	C01	H012	H011	120.0°	120.1°
H013	C01	C02	H021	59.1°	60.0°
H013	C01	C02	H022	59.1°	60.0°
H012	C01	C02	H021	60.9°	60.0°
H012	C01	C02	H022	179.2°	180.0°
H011	C01	C02	H021	179.1°	180.0°
H011	C01	C02	H022	60.9°	60.0°
H041	C04	C05	H051	0.4°	0.0°
H082	C08	C09	H091	175.5°	65.0°
H081	C08	C09	H091	64.3°	55.0°
H151	C15	C16	H161	0.0°	0.0°

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