VOD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.33Å	1.32Å
C3	C4	sing	1.48Å	1.48Å
C4	C5	sing	1.40Å	1.35Å	Aromatic
C4	C9	doub	1.39Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	C10	sing	1.51Å	1.51Å
C8	C9	sing	1.38Å	1.39Å	Aromatic
C10	S11	sing	1.81Å	1.68Å
S11	O12	doub	1.42Å	1.47Å
S11	O13	doub	1.42Å	1.47Å
S11	O11	sing	1.52Å	1.65Å
C2	H21C	sing	1.08Å	1.08Å
C2	H22C	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
O11	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	122.9°	120.0°
C3	C2	H21C	120.0°	120.0°
C3	C2	H22C	120.0°	120.0°
C2	C3	H3	118.6°	120.0°
C3	C4	C5	119.1°	120.1°
C3	C4	C9	124.3°	120.1°
C4	C3	H3	118.5°	120.0°
C5	C4	C9	116.5°	119.8°
C4	C5	C6	125.5°	119.8°
C4	C5	H5	117.2°	120.1°
C4	C9	C8	119.6°	119.8°
C4	C9	H9	120.3°	120.1°
C5	C6	C7	118.9°	120.1°
C6	C5	H5	117.2°	120.1°
C5	C6	H6	120.6°	120.0°
C6	C7	C8	117.1°	120.3°
C6	C7	C10	126.1°	119.9°
C7	C6	H6	120.5°	119.9°
C8	C7	C10	116.8°	119.8°
C7	C8	C9	122.4°	120.1°
C7	C8	H8	118.8°	120.0°
C7	C10	S11	116.3°	109.5°
C7	C10	H101	107.7°	109.5°
C7	C10	H102	107.7°	109.4°
C8	C9	H9	120.2°	120.1°
C9	C8	H8	118.9°	119.9°
C10	S11	O12	105.5°	110.6°
C10	S11	O13	125.6°	110.5°
C10	S11	O11	99.9°	104.4°
S11	C10	H101	107.7°	109.5°
S11	C10	H102	107.7°	109.5°
O12	S11	O13	111.4°	121.0°
O12	S11	O11	107.7°	104.3°
O13	S11	O11	105.1°	104.3°
S11	O11	H11	109.5°	114.0°
H21C	C2	H22C	120.0°	120.0°
H101	C10	H102	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.6°	180.0°
C2	C3	C4	C9	174.6°	0.3°
C3	C2	H21C	H22C	180.0°	179.7°
C3	C4	C5	C9	175.5°	179.7°
C3	C4	C5	C6	180.0°	180.0°
C3	C4	C9	C8	178.6°	179.7°
C4	C3	C2	H21C	0.0°	180.0°
C4	C3	C2	H22C	180.0°	0.3°
C3	C4	C5	H5	0.0°	0.0°
C3	C4	C9	H9	1.3°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C7	2.7°	0.1°
C5	C4	C9	C8	3.4°	0.6°
C5	C4	C3	H3	179.4°	0.0°
C5	C4	C9	H9	176.6°	179.8°
C4	C5	C6	H6	177.3°	180.0°
C9	C4	C5	C6	4.5°	0.3°
C4	C9	C8	C7	0.7°	0.6°
C4	C9	C8	H9	180.0°	179.6°
C9	C4	C3	H3	5.4°	179.7°
C9	C4	C5	H5	175.5°	179.7°
C4	C9	C8	H8	179.3°	179.7°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	0.3°	0.0°
C5	C6	C7	C10	179.8°	180.0°
C6	C7	C8	C10	180.0°	180.0°
C6	C7	C8	C9	1.1°	0.3°
C6	C7	C10	S11	36.5°	90.0°
C7	C6	C5	H5	177.3°	180.0°
C6	C7	C8	H8	178.9°	180.0°
C6	C7	C10	H101	84.5°	150.0°
C6	C7	C10	H102	157.5°	30.0°
C7	C8	C9	H8	180.0°	179.7°
C8	C7	C10	S11	143.5°	90.0°
C7	C8	C9	H9	179.3°	179.8°
C8	C7	C6	H6	179.7°	180.0°
C8	C7	C10	H101	95.5°	30.0°
C8	C7	C10	H102	22.5°	150.0°
C10	C7	C8	C9	178.9°	179.7°
C7	C10	S11	H101	121.0°	120.0°
C7	C10	S11	H102	121.0°	119.9°
C7	C10	S11	O12	178.2°	68.4°
C7	C10	S11	O13	46.5°	68.4°
C7	C10	S11	O11	70.2°	180.0°
C10	C7	C6	H6	0.2°	0.0°
C10	C7	C8	H8	1.1°	0.0°
C7	C10	H101	H102	116.9°	120.0°
C10	S11	O12	O13	139.2°	131.5°
C10	S11	O12	O11	106.0°	111.7°
C10	S11	O13	O11	114.3°	111.7°
S11	C10	H101	H102	116.9°	120.1°
C10	S11	O11	H11	131.2°	180.0°
O12	S11	O13	O11	116.4°	116.8°
O12	S11	C10	H101	60.9°	171.6°
O12	S11	C10	H102	57.2°	51.6°
O12	S11	O11	H11	118.9°	63.9°
O13	S11	C10	H101	167.5°	51.6°
O13	S11	C10	H102	74.5°	171.7°
O13	S11	O11	H11	0.0°	63.9°
O11	S11	C10	H101	50.7°	60.0°
O11	S11	C10	H102	168.8°	60.0°
H21C	C2	C3	H3	180.0°	0.0°
H22C	C2	C3	H3	0.0°	179.7°
H5	C5	C6	H6	2.7°	0.0°
H9	C9	C8	H8	0.7°	0.0°

Release date:	2015-10-07
Definition date:	2014-05-09
Last modified:	2015-10-02
Release status:	REL
Processing site:	EBI
Derived from:	4D2F