XWH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F01	C02	sing	1.40Å	1.37Å
C12	N11	doub	1.32Å	1.32Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C06	C05	sing	1.39Å	1.39Å	Aromatic
C06	C07	doub	1.37Å	1.39Å	Aromatic
F03	C02	sing	1.40Å	1.37Å
N11	C10	sing	1.32Å	1.31Å	Aromatic
C13	C08	doub	1.40Å	1.38Å	Aromatic
C02	C05	sing	1.51Å	1.53Å
C02	F04	sing	1.40Å	1.37Å
C10	C09	doub	1.38Å	1.38Å	Aromatic
C08	C09	sing	1.40Å	1.39Å	Aromatic
C08	C07	sing	1.48Å	1.39Å
C05	N15	doub	1.31Å	1.32Å	Aromatic
C07	N14	sing	1.36Å	1.32Å	Aromatic
N15	N14	sing	1.40Å	1.36Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C06	H3	sing	1.08Å	1.08Å
C09	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
N14	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F01	C02	F03	109.9°	109.4°
F01	C02	C05	110.0°	109.5°
F01	C02	F04	108.9°	109.5°
N11	C12	C13	120.3°	120.9°
C12	N11	C10	122.1°	122.1°
N11	C12	H5	119.8°	119.6°
C12	C13	C08	119.5°	119.0°
C12	C13	H2	120.3°	120.6°
C13	C12	H5	119.9°	119.5°
C05	C06	C07	106.4°	107.9°
C06	C05	C02	128.6°	125.8°
C06	C05	N15	107.8°	108.6°
C05	C06	H3	126.8°	126.0°
C06	C07	C08	128.8°	126.4°
C06	C07	N14	107.4°	107.3°
C07	C06	H3	126.8°	126.1°
F03	C02	C05	111.1°	109.5°
F03	C02	F04	109.7°	109.4°
N11	C10	C09	120.5°	120.9°
N11	C10	H1	119.8°	119.5°
C13	C08	C09	117.8°	118.1°
C13	C08	C07	122.1°	120.9°
C08	C13	H2	120.3°	120.4°
C05	C02	F04	107.1°	109.5°
C02	C05	N15	123.6°	125.6°
C10	C09	C08	119.8°	119.1°
C09	C10	H1	119.7°	119.6°
C10	C09	H4	120.1°	120.5°
C09	C08	C07	120.1°	120.9°
C08	C09	H4	120.1°	120.5°
C08	C07	N14	123.8°	126.4°
C05	N15	N14	109.1°	108.5°
C07	N14	N15	109.4°	107.7°
C07	N14	H6	125.3°	126.2°
N15	N14	H6	125.3°	126.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F01	C02	C05	C06	95.7°	54.7°
F01	C02	F03	C05	122.1°	120.0°
F01	C02	F03	F04	119.7°	120.0°
F01	C02	C05	F04	118.2°	120.1°
F01	C02	C05	N15	84.7°	125.0°
N11	C12	C13	H5	180.0°	179.5°
N11	C12	C13	C08	0.4°	0.7°
C12	N11	C10	C09	0.5°	0.0°
C12	N11	C10	H1	179.6°	179.8°
N11	C12	C13	H2	179.6°	179.7°
C13	C12	N11	C10	0.2°	0.5°
C12	C13	C08	H2	180.0°	179.6°
C12	C13	C08	C09	0.6°	0.5°
C12	C13	C08	C07	179.0°	180.0°
C05	C06	C07	H3	180.0°	180.0°
C06	C05	C02	F03	26.3°	65.3°
C06	C05	C02	N15	179.7°	179.7°
C06	C05	C02	F04	146.1°	174.8°
C05	C06	C07	C08	179.5°	180.0°
C05	C06	C07	N14	0.4°	0.0°
C06	C05	N15	N14	0.3°	0.4°
C06	C07	C08	C13	24.2°	180.0°
C07	C06	C05	C02	179.9°	180.0°
C06	C07	C08	C09	157.4°	0.5°
C06	C07	C08	N14	179.0°	180.0°
C07	C06	C05	N15	0.4°	0.2°
C06	C07	N14	N15	0.3°	0.2°
C06	C07	N14	H6	179.8°	180.0°
F03	C02	C05	F04	119.8°	120.0°
F03	C02	C05	N15	153.3°	115.0°
N11	C10	C09	H1	180.0°	179.8°
N11	C10	C09	C08	0.2°	0.2°
N11	C10	C09	H4	179.8°	179.8°
C10	N11	C12	H5	179.8°	180.0°
C13	C08	C09	C10	0.3°	0.0°
C13	C08	C09	C07	178.5°	179.5°
C13	C08	C07	N14	154.7°	0.1°
C13	C08	C09	H4	179.7°	180.0°
C08	C13	C12	H5	179.6°	179.8°
C02	C05	N15	N14	180.0°	179.9°
C02	C05	C06	H3	0.1°	0.0°
F04	C02	C05	N15	33.6°	4.9°
C10	C09	C08	H4	180.0°	180.0°
C10	C09	C08	C07	178.8°	179.5°
C09	C08	C07	N14	23.7°	179.4°
C08	C09	C10	H1	179.8°	180.0°
C09	C08	C13	H2	179.4°	179.9°
C08	C07	N14	N15	179.4°	179.7°
C07	C08	C13	H2	1.0°	0.4°
C08	C07	C06	H3	0.5°	0.0°
C07	C08	C09	H4	1.3°	0.5°
C08	C07	N14	H6	0.6°	0.1°
C05	N15	N14	C07	0.0°	0.4°
N15	C05	C06	H3	179.6°	179.7°
C05	N15	N14	H6	180.0°	179.8°
C07	N14	N15	H6	180.0°	179.8°
N14	C07	C06	H3	179.6°	180.0°
H1	C10	C09	H4	0.2°	0.0°
H2	C13	C12	H5	0.4°	0.2°

Release date:	2024-02-14
Definition date:	2023-11-14
Last modified:	2024-02-09
Release status:	REL
Processing site:	RCSB
Derived from:	7GRE