DHS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C3	sing	1.47Å	1.46Å
N	HN1	sing	1.01Å	1.02Å
N	HN2	sing	1.01Å	1.02Å
C1	C6	sing	1.50Å	1.53Å
C1	C7	sing	1.47Å	1.52Å
C1	C2	doub	1.32Å	1.32Å
C3	C4	sing	1.53Å	1.54Å
C3	C2	sing	1.50Å	1.49Å
C3	H3	sing	1.09Å	1.12Å
C4	C5	sing	1.53Å	1.52Å
C4	O2	sing	1.43Å	1.42Å
C4	H4	sing	1.09Å	1.11Å
C5	C6	sing	1.53Å	1.52Å
C5	O3	sing	1.43Å	1.43Å
C5	H5	sing	1.09Å	1.12Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C7	O4	sing	1.28Å	1.24Å
C7	O5	doub	1.28Å	1.25Å
C2	H2	sing	1.08Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
O3	HO3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N	HN1	112.1°	106.7°
C3	N	HN2	111.2°	106.7°
N	C3	C4	112.2°	109.3°
N	C3	C2	131.9°	109.4°
N	C3	H3	80.9°	109.3°
HN1	N	HN2	111.3°	106.7°
C6	C1	C7	116.1°	118.1°
C6	C1	C2	121.2°	123.7°
C1	C6	C5	109.2°	110.1°
C1	C6	H61	112.3°	109.3°
C1	C6	H62	112.3°	109.4°
C7	C1	C2	120.3°	118.1°
C1	C7	O4	119.0°	120.0°
C1	C7	O5	118.2°	120.0°
C1	C2	C3	123.1°	123.8°
C1	C2	H2	111.9°	118.1°
C4	C3	C2	114.5°	110.0°
C4	C3	H3	137.2°	109.4°
C3	C4	C5	114.9°	108.5°
C3	C4	O2	115.9°	109.7°
C3	C4	H4	102.5°	109.8°
C2	C3	H3	73.0°	109.3°
C3	C2	H2	125.0°	118.1°
C5	C4	O2	115.3°	109.6°
C5	C4	H4	103.4°	109.6°
C4	C5	C6	108.9°	108.4°
C4	C5	O3	109.6°	109.9°
C4	C5	H5	109.6°	109.7°
O2	C4	H4	102.0°	109.7°
C4	O2	HO2	115.9°	106.7°
C6	C5	O3	109.1°	109.6°
C6	C5	H5	110.1°	109.6°
C5	C6	H61	112.3°	109.4°
C5	C6	H62	112.3°	109.4°
O3	C5	H5	109.4°	109.6°
C5	O3	HO3	109.6°	106.8°
H61	C6	H62	98.1°	109.3°
O4	C7	O5	122.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	N	HN1	HN2	125.2°	113.8°
N	C3	C2	C1	152.4°	137.4°
N	C3	C4	C2	168.0°	120.2°
N	C3	C4	H3	100.8°	119.7°
N	C3	C2	H3	60.3°	119.7°
N	C3	C4	C5	175.6°	170.2°
N	C3	C4	O2	37.1°	70.2°
N	C3	C4	H4	73.0°	50.4°
N	C3	C2	H2	27.6°	42.6°
HN1	N	C3	C4	180.0°	179.7°
HN1	N	C3	C2	14.8°	59.7°
HN1	N	C3	H3	42.5°	60.0°
HN2	N	C3	C4	54.7°	65.9°
HN2	N	C3	C2	110.5°	173.5°
HN2	N	C3	H3	167.8°	53.8°
C6	C1	C7	C2	162.8°	180.0°
C6	C1	C2	C3	3.6°	0.4°
C1	C6	C5	C4	58.5°	49.8°
C1	C6	C5	H61	125.3°	120.2°
C1	C6	C5	H62	125.3°	120.2°
C1	C6	C5	O3	178.2°	169.7°
C1	C6	C5	H5	61.7°	69.9°
C1	C6	H61	H62	118.2°	119.7°
C6	C1	C7	O4	159.2°	0.0°
C6	C1	C7	O5	23.0°	180.0°
C6	C1	C2	H2	176.3°	179.6°
C7	C1	C2	C3	158.3°	179.6°
C7	C1	C6	C5	164.2°	162.8°
C7	C1	C6	H61	39.0°	42.6°
C7	C1	C6	H62	70.5°	77.0°
C1	C7	O4	O5	177.7°	180.0°
C7	C1	C2	H2	21.7°	0.5°
C1	C2	C3	C4	12.6°	17.3°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	H3	147.3°	102.9°
C2	C1	C6	C5	33.1°	17.1°
C2	C1	C6	H61	158.4°	137.3°
C2	C1	C6	H62	92.2°	103.1°
C2	C1	C7	O4	38.0°	180.0°
C2	C1	C7	O5	139.8°	0.0°
C4	C3	C2	H3	134.7°	120.2°
C3	C4	C5	O2	138.8°	119.7°
C3	C4	C5	H4	110.8°	119.9°
C3	C4	O2	H4	110.4°	120.6°
C3	C4	C5	C6	51.6°	68.3°
C3	C4	C5	O3	171.0°	171.9°
C3	C4	C5	H5	68.9°	51.4°
C4	C3	C2	H2	167.4°	162.7°
C3	C4	O2	HO2	180.0°	61.0°
C2	C3	C4	C5	16.4°	50.0°
C2	C3	C4	O2	154.9°	169.7°
C2	C3	C4	H4	95.0°	69.8°
H3	C3	C4	C5	74.8°	70.1°
H3	C3	C4	O2	63.7°	49.5°
H3	C3	C4	H4	173.8°	170.1°
H3	C3	C2	H2	32.7°	77.1°
C5	C4	O2	H4	111.2°	120.4°
C4	C5	C6	O3	119.7°	119.9°
C4	C5	C6	H5	120.2°	119.7°
C4	C5	O3	H5	120.3°	120.6°
C4	C5	C6	H61	176.2°	170.0°
C4	C5	C6	H62	66.7°	70.4°
C5	C4	O2	HO2	41.6°	180.0°
C4	C5	O3	HO3	180.0°	179.0°
O2	C4	C5	C6	169.6°	172.0°
O2	C4	C5	O3	50.2°	52.2°
O2	C4	C5	H5	69.9°	68.3°
H4	C4	C5	C6	59.2°	51.6°
H4	C4	C5	O3	60.1°	68.2°
H4	C4	C5	H5	179.7°	171.2°
H4	C4	O2	HO2	69.6°	59.6°
C6	C5	O3	H5	120.5°	120.3°
C5	C6	H61	H62	118.2°	119.7°
C6	C5	O3	HO3	60.8°	60.0°
O3	C5	C6	H61	56.5°	70.1°
O3	C5	C6	H62	52.9°	49.5°
H5	C5	C6	H61	63.6°	50.3°
H5	C5	C6	H62	173.0°	169.9°
H5	C5	O3	HO3	59.7°	60.3°

Definition date:	1999-07-08
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	1QFE