NGS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C1	O1	sing	1.43Å	1.39Å
C1	O5	sing	1.43Å	1.43Å
C1	H1	sing	1.09Å	1.10Å
C2	C3	sing	1.53Å	1.52Å
C2	N2	sing	1.46Å	1.48Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	sing	1.53Å	1.52Å
C3	O3	sing	1.43Å	1.43Å
C3	H3	sing	1.09Å	1.10Å
C4	C5	sing	1.53Å	1.52Å
C4	O4	sing	1.43Å	1.43Å
C4	H4	sing	1.09Å	1.10Å
C5	C6	sing	1.53Å	1.51Å
C5	O5	sing	1.43Å	1.44Å
C5	H5	sing	1.09Å	1.10Å
C6	O6	sing	1.43Å	1.43Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
O6	S	sing	1.52Å	1.60Å
N2	C7	sing	1.35Å	1.38Å
N2	HN2	sing	0.97Å	1.00Å
C7	O7	doub	1.21Å	1.22Å
C7	C8	sing	1.51Å	1.51Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
S	O7A	doub	1.42Å	1.45Å
S	O8	sing	1.52Å	1.45Å
S	O9	doub	1.42Å	1.45Å
O4	HO4	sing	0.97Å	0.95Å
O1	HO1	sing	0.97Å	0.95Å
O8	H15	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O1	108.4°	109.4°
C2	C1	O5	109.4°	109.4°
C2	C1	H1	109.6°	109.5°
C1	C2	C3	110.5°	109.1°
C1	C2	N2	109.3°	109.6°
C1	C2	H2	109.4°	109.5°
O1	C1	O5	107.3°	109.5°
O1	C1	H1	111.6°	109.5°
C1	O1	HO1	109.5°	114.0°
O5	C1	H1	110.6°	109.5°
C1	O5	C5	112.2°	114.1°
C3	C2	N2	110.8°	109.6°
C3	C2	H2	107.8°	109.5°
C2	C3	C4	110.3°	109.1°
C2	C3	O3	109.6°	109.5°
C2	C3	H3	108.9°	109.6°
N2	C2	H2	109.0°	109.6°
C2	N2	C7	118.9°	120.0°
C2	N2	HN2	120.5°	120.0°
C4	C3	O3	109.7°	109.5°
C4	C3	H3	108.8°	109.5°
C3	C4	C5	110.2°	109.2°
C3	C4	O4	110.4°	109.5°
C3	C4	H4	108.1°	109.5°
O3	C3	H3	109.5°	109.6°
C3	O3	HO3	109.5°	114.0°
C5	C4	O4	108.6°	109.6°
C5	C4	H4	109.9°	109.5°
C4	C5	C6	112.7°	109.5°
C4	C5	O5	110.2°	109.4°
C4	C5	H5	106.0°	109.5°
O4	C4	H4	109.7°	109.6°
C4	O4	HO4	109.5°	114.0°
C6	C5	O5	106.9°	109.5°
C6	C5	H5	109.3°	109.5°
C5	C6	O6	111.8°	109.5°
C5	C6	H61	108.7°	109.5°
C5	C6	H62	108.2°	109.5°
O5	C5	H5	111.9°	109.5°
O6	C6	H61	108.7°	109.5°
O6	C6	H62	108.2°	109.4°
C6	O6	S	116.0°	114.0°
H61	C6	H62	111.3°	109.4°
O6	S	O7A	109.5°	106.4°
O6	S	O8	109.5°	107.2°
O6	S	O9	109.5°	106.4°
C7	N2	HN2	120.6°	120.0°
N2	C7	O7	123.5°	120.0°
N2	C7	C8	113.2°	120.0°
O7	C7	C8	123.3°	120.0°
C7	C8	H81	109.5°	109.5°
C7	C8	H82	109.4°	109.4°
C7	C8	H83	109.5°	109.4°
H81	C8	H82	109.5°	109.5°
H81	C8	H83	109.5°	109.5°
H82	C8	H83	109.5°	109.5°
O7A	S	O8	109.4°	106.4°
O7A	S	O9	109.5°	123.1°
O8	S	O9	109.5°	106.4°
S	O8	H15	109.5°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O1	O5	118.0°	119.9°
C2	C1	O1	H1	120.7°	120.0°
C2	C1	O5	H1	120.8°	120.0°
C1	C2	C3	N2	121.3°	119.9°
C1	C2	C3	H2	119.5°	119.9°
C1	C2	N2	H2	119.5°	120.2°
C1	C2	C3	C4	53.2°	57.0°
C1	C2	C3	O3	174.1°	176.8°
C1	C2	C3	H3	66.1°	62.9°
C2	C1	O5	C5	62.8°	61.2°
C1	C2	N2	C7	118.0°	85.0°
C1	C2	N2	HN2	62.0°	95.0°
C2	C1	O1	HO1	74.6°	180.0°
O1	C1	O5	H1	121.9°	120.0°
O1	C1	C2	C3	174.2°	177.6°
O1	C1	C2	N2	63.6°	62.5°
O1	C1	C2	H2	55.6°	57.7°
O1	C1	O5	C5	179.9°	178.9°
O5	C1	C2	C3	57.5°	57.6°
O5	C1	C2	N2	179.7°	177.6°
O5	C1	C2	H2	61.0°	62.2°
C1	O5	C5	C4	62.4°	61.2°
C1	O5	C5	C6	174.8°	178.8°
C1	O5	C5	H5	55.2°	58.8°
O5	C1	O1	HO1	167.4°	60.1°
H1	C1	C2	C3	63.9°	62.4°
H1	C1	C2	N2	58.3°	57.5°
H1	C1	C2	H2	177.6°	177.7°
H1	C1	O5	C5	58.0°	58.8°
H1	C1	O1	HO1	46.1°	60.0°
C3	C2	N2	H2	118.5°	120.2°
C2	C3	C4	O3	120.8°	119.8°
C2	C3	C4	H3	119.4°	119.9°
C2	C3	O3	H3	119.4°	120.2°
C2	C3	C4	C5	52.3°	57.0°
C2	C3	C4	O4	172.2°	176.9°
C2	C3	C4	H4	67.8°	62.9°
C2	C3	O3	HO3	30.2°	180.0°
C3	C2	N2	C7	120.0°	155.3°
C3	C2	N2	HN2	60.0°	24.7°
N2	C2	C3	C4	174.5°	176.9°
N2	C2	C3	O3	64.6°	63.3°
N2	C2	C3	H3	55.2°	57.0°
C2	N2	C7	HN2	180.0°	180.0°
C2	N2	C7	O7	0.0°	0.0°
C2	N2	C7	C8	180.0°	180.0°
H2	C2	C3	C4	66.3°	62.9°
H2	C2	C3	O3	54.6°	56.9°
H2	C2	C3	H3	174.4°	177.2°
H2	C2	N2	C7	1.5°	35.2°
H2	C2	N2	HN2	178.5°	144.8°
C4	C3	O3	H3	119.4°	120.2°
C3	C4	C5	O4	121.0°	119.9°
C3	C4	C5	H4	119.0°	119.9°
C3	C4	O4	H4	119.0°	120.1°
C3	C4	C5	C6	175.3°	177.6°
C3	C4	C5	O5	56.0°	57.6°
C3	C4	C5	H5	65.2°	62.4°
C4	C3	O3	HO3	151.5°	60.4°
C3	C4	O4	HO4	163.8°	180.0°
O3	C3	C4	C5	173.1°	176.8°
O3	C3	C4	O4	67.0°	63.3°
O3	C3	C4	H4	53.0°	56.9°
H3	C3	C4	C5	67.1°	63.0°
H3	C3	C4	O4	52.8°	57.0°
H3	C3	C4	H4	172.8°	177.2°
H3	C3	O3	HO3	89.2°	59.8°
C5	C4	O4	H4	120.1°	120.2°
C4	C5	C6	O5	121.2°	120.0°
C4	C5	C6	H5	117.6°	120.0°
C4	C5	O5	H5	117.6°	119.9°
C4	C5	C6	O6	178.9°	175.0°
C4	C5	C6	H61	58.9°	54.9°
C4	C5	C6	H62	62.1°	65.0°
C5	C4	O4	HO4	75.3°	60.3°
O4	C4	C5	C6	63.7°	62.5°
O4	C4	C5	O5	177.0°	177.5°
O4	C4	C5	H5	55.8°	57.5°
H4	C4	C5	C6	56.3°	57.7°
H4	C4	C5	O5	63.0°	62.3°
H4	C4	C5	H5	175.8°	177.7°
H4	C4	O4	HO4	44.8°	59.8°
C6	C5	O5	H5	119.6°	120.0°
C5	C6	O6	H61	120.0°	120.1°
C5	C6	O6	H62	119.0°	120.0°
C5	C6	H61	H62	119.0°	120.0°
C5	C6	O6	S	150.0°	180.0°
O5	C5	C6	O6	60.0°	65.0°
O5	C5	C6	H61	180.0°	174.9°
O5	C5	C6	H62	59.1°	54.9°
H5	C5	C6	O6	61.3°	55.0°
H5	C5	C6	H61	58.7°	65.0°
H5	C5	C6	H62	179.7°	175.0°
O6	C6	H61	H62	119.1°	120.0°
C6	O6	S	O7A	60.0°	38.5°
C6	O6	S	O8	60.0°	75.0°
C6	O6	S	O9	180.0°	171.4°
H61	C6	O6	S	90.0°	60.0°
H62	C6	O6	S	31.0°	60.0°
O6	S	O7A	O8	120.0°	114.1°
O6	S	O7A	O9	120.0°	122.9°
O6	S	O8	O9	120.1°	113.6°
O6	S	O8	H15	87.3°	180.0°
N2	C7	O7	C8	180.0°	180.0°
N2	C7	C8	H81	68.2°	0.0°
N2	C7	C8	H82	51.8°	120.0°
N2	C7	C8	H83	171.8°	120.0°
HN2	N2	C7	O7	180.0°	180.0°
HN2	N2	C7	C8	0.0°	0.0°
O7	C7	C8	H81	111.8°	180.0°
O7	C7	C8	H82	128.2°	60.0°
O7	C7	C8	H83	8.2°	60.0°
C7	C8	H81	H82	120.0°	120.0°
C7	C8	H81	H83	120.0°	120.0°
C7	C8	H82	H83	120.0°	119.9°
H81	C8	H82	H83	120.0°	120.1°
O7A	S	O8	O9	119.9°	132.9°
O7A	S	O8	H15	32.7°	66.5°
O9	S	O8	H15	152.6°	66.4°

Definition date:	1999-07-08
Last modified:	2020-07-17
Release status:	REL
Processing site:	RCSB
Derived from:	1KES