MSX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C3	sing	1.43Å	1.43Å
C3	C4	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
C4	O4	sing	1.43Å	1.43Å
C4	C5	sing	1.53Å	1.51Å
C2	O2	sing	1.43Å	1.44Å
C2	C1	sing	1.53Å	1.52Å
C1	S1	sing	1.81Å	1.78Å
C1	O5	sing	1.43Å	1.43Å
S1	C4A	sing	1.81Å	1.78Å
O5	C5	sing	1.43Å	1.43Å
C5	C6	sing	1.53Å	1.52Å
C6	S	sing	1.81Å	1.82Å
O3	HO3	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å
C5	H5	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C1	H1	sing	1.09Å	1.10Å
C4A	H41C	sing	1.09Å	1.10Å
C4A	H42C	sing	1.09Å	1.10Å
C4A	H43C	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
S	HS	sing	1.34Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C3	C4	112.9°	109.5°
O3	C3	C2	109.9°	109.6°
C3	O3	HO3	109.5°	114.0°
O3	C3	H3	109.2°	109.5°
C4	C3	C2	108.9°	109.1°
C3	C4	O4	109.6°	109.5°
C3	C4	C5	112.1°	109.2°
C4	C3	H3	108.0°	109.5°
C3	C4	H4	108.3°	109.6°
C3	C2	O2	110.1°	109.5°
C3	C2	C1	109.4°	109.2°
C2	C3	H3	107.9°	109.6°
C3	C2	H2	108.5°	109.5°
O4	C4	C5	108.8°	109.5°
O4	C4	H4	109.6°	109.5°
C4	O4	HO4	109.5°	114.0°
C4	C5	O5	110.4°	109.4°
C4	C5	C6	111.7°	109.5°
C5	C4	H4	108.5°	109.5°
C4	C5	H5	109.1°	109.5°
O2	C2	C1	110.5°	109.6°
O2	C2	H2	109.7°	109.6°
C2	O2	HO2	109.5°	113.9°
C2	C1	S1	110.7°	109.5°
C2	C1	O5	109.3°	109.5°
C1	C2	H2	108.7°	109.6°
C2	C1	H1	108.2°	109.4°
S1	C1	O5	113.7°	109.5°
C1	S1	C4A	100.9°	103.0°
S1	C1	H1	105.4°	109.5°
C1	O5	C5	117.3°	114.1°
O5	C1	H1	109.3°	109.5°
S1	C4A	H41C	109.5°	109.5°
S1	C4A	H42C	109.5°	109.5°
S1	C4A	H43C	109.5°	109.5°
O5	C5	C6	106.3°	109.5°
O5	C5	H5	110.3°	109.5°
C5	C6	S	110.9°	109.5°
C6	C5	H5	109.0°	109.5°
C5	C6	H61	109.1°	109.5°
C5	C6	H62	109.1°	109.5°
S	C6	H61	109.1°	109.4°
S	C6	H62	109.1°	109.4°
C6	S	HS	102.0°	103.0°
H41C	C4A	H42C	109.5°	109.5°
H41C	C4A	H43C	109.4°	109.5°
H42C	C4A	H43C	109.5°	109.5°
H61	C6	H62	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C3	C4	C2	122.3°	119.9°
O3	C3	C4	H3	120.8°	120.1°
O3	C3	C2	H3	119.0°	120.2°
O3	C3	C4	O4	62.4°	177.2°
O3	C3	C4	C5	176.8°	62.9°
O3	C3	C2	O2	60.1°	57.0°
O3	C3	C2	C1	178.3°	62.9°
O3	C3	C4	H4	57.1°	57.0°
O3	C3	C2	H2	59.9°	177.1°
C4	C3	C2	H3	116.9°	119.9°
C3	C4	O4	C5	122.9°	119.7°
C3	C4	O4	H4	118.7°	120.2°
C3	C4	C5	H4	119.5°	120.0°
C4	C3	C2	O2	64.0°	176.9°
C4	C3	C2	C1	57.6°	57.0°
C3	C4	C5	O5	50.7°	57.6°
C3	C4	C5	C6	168.8°	62.4°
C4	C3	O3	HO3	180.0°	180.0°
C4	C3	C2	H2	176.0°	63.0°
C3	C4	O4	HO4	180.0°	60.0°
C3	C4	C5	H5	70.6°	177.6°
C2	C3	C4	O4	175.3°	62.9°
C2	C3	C4	C5	54.5°	57.0°
C3	C2	O2	C1	120.9°	119.7°
C3	C2	O2	H2	119.3°	120.1°
C3	C2	C1	H2	118.3°	119.9°
C3	C2	C1	S1	68.1°	177.6°
C3	C2	C1	O5	57.9°	57.6°
C2	C3	O3	HO3	58.2°	60.4°
C2	C3	C4	H4	65.1°	176.9°
C3	C2	O2	HO2	180.0°	180.0°
C3	C2	C1	H1	176.8°	62.4°
O4	C4	C5	H4	119.1°	120.1°
O4	C4	C5	O5	172.1°	62.3°
O4	C4	C5	C6	69.9°	177.7°
O4	C4	C3	H3	58.4°	57.1°
O4	C4	C5	H5	50.7°	57.7°
C4	C5	O5	C1	53.7°	61.1°
C4	C5	O5	C6	121.4°	120.0°
C4	C5	O5	H5	120.7°	120.0°
C4	C5	C6	H5	120.7°	120.0°
C4	C5	C6	S	72.5°	173.4°
C5	C4	C3	H3	62.4°	177.0°
C5	C4	O4	HO4	57.2°	179.7°
C4	C5	C6	H61	167.3°	53.4°
C4	C5	C6	H62	47.7°	66.6°
O2	C2	C1	H2	120.4°	120.2°
O2	C2	C1	S1	170.6°	62.5°
O2	C2	C1	O5	63.5°	177.5°
O2	C2	C3	H3	179.1°	63.2°
O2	C2	C1	H1	55.5°	57.5°
C2	C1	S1	O5	123.5°	120.0°
C2	C1	S1	H1	116.8°	120.0°
C2	C1	O5	H1	118.2°	120.0°
C2	C1	S1	C4A	159.4°	170.0°
C2	C1	O5	C5	57.7°	61.1°
C1	C2	C3	H3	59.4°	176.9°
C1	C2	O2	HO2	59.1°	60.3°
S1	C1	O5	H1	117.5°	120.0°
S1	C1	O5	C5	66.6°	178.9°
S1	C1	C2	H2	50.2°	57.7°
C1	S1	C4A	H41C	180.0°	60.0°
C1	S1	C4A	H42C	60.0°	60.0°
C1	S1	C4A	H43C	60.0°	180.0°
O5	C1	S1	C4A	77.1°	70.0°
C1	O5	C5	C6	175.0°	58.9°
O5	C1	C2	H2	176.2°	62.3°
C1	O5	C5	H5	67.0°	178.9°
C4A	S1	C1	H1	42.6°	50.0°
S1	C4A	H41C	H42C	120.0°	120.0°
S1	C4A	H41C	H43C	120.0°	120.0°
S1	C4A	H42C	H43C	120.0°	120.0°
O5	C5	C6	H5	118.8°	120.0°
O5	C5	C6	S	48.0°	66.7°
O5	C5	C4	H4	68.8°	177.6°
C5	O5	C1	H1	175.9°	58.9°
O5	C5	C6	H61	72.2°	173.3°
O5	C5	C6	H62	168.2°	53.3°
C5	C6	S	H61	120.2°	120.0°
C5	C6	S	H62	120.2°	120.0°
C6	C5	C4	H4	49.2°	57.6°
C5	C6	H61	H62	119.3°	120.1°
C5	C6	S	HS	180.0°	180.0°
S	C6	C5	H5	166.8°	53.3°
S	C6	H61	H62	119.3°	119.9°
HO3	O3	C3	H3	59.9°	59.9°
H3	C3	C4	H4	177.9°	63.1°
H3	C3	C2	H2	59.1°	56.9°
H4	C4	O4	HO4	61.3°	60.2°
H4	C4	C5	H5	169.9°	62.5°
H2	C2	O2	HO2	60.7°	59.9°
H2	C2	C1	H1	64.9°	177.7°
H5	C5	C6	H61	46.6°	66.6°
H5	C5	C6	H62	73.0°	173.3°
H41C	C4A	H42C	H43C	120.0°	120.0°
H61	C6	S	HS	59.8°	60.0°
H62	C6	S	HS	59.8°	60.0°

Release date:	2015-03-25
Definition date:	2014-10-27
Last modified:	2020-07-17
Release status:	REL
Processing site:	EBI
Derived from:	4D4B