XIF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.47Å	1.50Å
N1	C6	sing	1.47Å	1.44Å
N1	HN1	sing	1.01Å	1.00Å
C2	C3	sing	1.53Å	1.57Å
C2	H21	sing	1.09Å	1.10Å
C2	H22	sing	1.09Å	1.10Å
C3	O3	sing	1.43Å	1.42Å
C3	C4	sing	1.53Å	1.55Å
C3	H3	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	O4	sing	1.43Å	1.42Å
C4	C5	sing	1.53Å	1.54Å
C4	H4	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	C6	sing	1.53Å	1.50Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	112.2°	111.3°
C2	N1	HN1	108.8°	111.0°
N1	C2	C3	106.3°	109.5°
N1	C2	H21	110.2°	109.5°
N1	C2	H22	110.2°	109.4°
C6	N1	HN1	108.8°	111.0°
N1	C6	C5	109.3°	109.5°
N1	C6	H61	109.5°	109.5°
N1	C6	H62	109.5°	109.5°
C3	C2	H21	110.2°	109.5°
C3	C2	H22	110.3°	109.4°
C2	C3	O3	111.2°	109.5°
C2	C3	C4	109.1°	109.3°
C2	C3	H3	107.6°	109.5°
H21	C2	H22	109.5°	109.5°
O3	C3	C4	111.6°	109.5°
O3	C3	H3	109.4°	109.5°
C3	O3	HO3	109.5°	114.0°
C4	C3	H3	107.8°	109.6°
C3	C4	O4	107.6°	109.5°
C3	C4	C5	110.5°	109.1°
C3	C4	H4	108.2°	109.5°
O4	C4	C5	112.3°	109.5°
O4	C4	H4	109.9°	109.6°
C4	O4	HO4	109.5°	114.0°
C5	C4	H4	108.3°	109.5°
C4	C5	C6	106.9°	109.3°
C4	C5	H51	110.1°	109.5°
C4	C5	H52	110.1°	109.5°
C6	C5	H51	110.1°	109.5°
C6	C5	H52	110.1°	109.5°
C5	C6	H61	109.5°	109.4°
C5	C6	H62	109.5°	109.5°
H51	C5	H52	109.5°	109.5°
H61	C6	H62	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	HN1	120.4°	124.1°
N1	C2	C3	H21	119.5°	120.1°
N1	C2	C3	H22	119.5°	120.0°
N1	C2	H21	H22	121.4°	120.0°
N1	C2	C3	O3	179.6°	179.1°
N1	C2	C3	C4	56.0°	59.1°
N1	C2	C3	H3	60.7°	60.9°
C2	N1	C6	C5	67.8°	61.7°
C2	N1	C6	H61	52.2°	58.3°
C2	N1	C6	H62	172.2°	178.2°
C6	N1	C2	C3	62.6°	61.7°
C6	N1	C2	H21	177.9°	178.2°
C6	N1	C2	H22	56.9°	58.3°
N1	C6	C5	C4	62.9°	59.1°
N1	C6	C5	H61	120.0°	120.0°
N1	C6	C5	H62	120.0°	120.1°
N1	C6	C5	H51	56.7°	60.8°
N1	C6	C5	H52	177.5°	179.1°
N1	C6	H61	H62	120.1°	120.0°
HN1	N1	C2	C3	177.0°	174.2°
HN1	N1	C2	H21	57.5°	54.1°
HN1	N1	C2	H22	63.5°	65.9°
HN1	N1	C6	C5	171.8°	174.2°
HN1	N1	C6	H61	68.3°	65.8°
HN1	N1	C6	H62	51.8°	54.1°
C3	C2	H21	H22	121.5°	119.9°
C2	C3	O3	C4	122.1°	119.9°
C2	C3	O3	H3	118.7°	120.0°
C2	C3	C4	H3	116.5°	120.0°
C2	C3	O3	HO3	180.0°	60.0°
C2	C3	C4	O4	179.9°	177.5°
C2	C3	C4	C5	57.2°	57.6°
C2	C3	C4	H4	61.2°	62.3°
H21	C2	C3	O3	60.9°	60.8°
H21	C2	C3	C4	175.5°	179.2°
H21	C2	C3	H3	58.9°	59.2°
H22	C2	C3	O3	60.1°	59.1°
H22	C2	C3	C4	63.4°	60.8°
H22	C2	C3	H3	179.9°	179.2°
O3	C3	C4	H3	120.2°	120.0°
O3	C3	C4	O4	56.6°	62.5°
O3	C3	C4	C5	179.5°	177.6°
O3	C3	C4	H4	62.1°	57.7°
C4	C3	O3	HO3	58.0°	179.8°
C3	C4	O4	C5	121.8°	119.7°
C3	C4	O4	H4	117.6°	120.1°
C3	C4	C5	H4	118.3°	119.8°
C3	C4	O4	HO4	180.0°	180.0°
C3	C4	C5	C6	59.1°	57.6°
C3	C4	C5	H51	60.5°	62.3°
C3	C4	C5	H52	178.7°	177.6°
H3	C3	O3	HO3	61.3°	60.1°
H3	C3	C4	O4	63.6°	57.6°
H3	C3	C4	C5	59.3°	62.3°
H3	C3	C4	H4	177.7°	177.8°
O4	C4	C5	H4	121.5°	120.3°
O4	C4	C5	C6	179.3°	177.5°
O4	C4	C5	H51	59.7°	57.6°
O4	C4	C5	H52	61.1°	62.5°
C5	C4	O4	HO4	58.2°	60.4°
C4	C5	C6	H51	119.6°	120.0°
C4	C5	C6	H52	119.6°	120.0°
C4	C5	H51	H52	121.2°	120.1°
C4	C5	C6	H61	57.1°	60.8°
C4	C5	C6	H62	177.1°	179.2°
H4	C4	O4	HO4	62.4°	59.9°
H4	C4	C5	C6	59.2°	62.2°
H4	C4	C5	H51	178.8°	177.8°
H4	C4	C5	H52	60.4°	57.7°
C6	C5	H51	H52	121.2°	120.0°
C5	C6	H61	H62	120.1°	120.0°
H51	C5	C6	H61	176.7°	179.2°
H51	C5	C6	H62	63.3°	59.2°
H52	C5	C6	H61	62.5°	59.2°
H52	C5	C6	H62	57.5°	60.8°

Definition date:	2000-08-17
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1FH8