VGT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.43Å	1.44Å
C	C1	sing	1.53Å	1.52Å
C	C8	sing	1.53Å	1.52Å
C1	SE	sing	1.96Å	1.96Å
C8	S	sing	1.81Å	1.79Å
S	C9	sing	1.76Å	1.78Å
C6	C7	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
C7	C2	sing	1.38Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C2	SE	sing	1.96Å	1.90Å
C2	C3	doub	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.39Å	1.38Å	Aromatic
C9	C14	sing	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.40Å	Aromatic
C12	S1	sing	1.76Å	1.76Å
N	S1	sing	1.66Å	1.59Å
O2	S1	doub	1.42Å	1.45Å
S1	O1	doub	1.42Å	1.44Å
C7	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.09Å	1.10Å
C8	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
N	H11	sing	0.97Å	1.00Å
C11	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C14	H15	sing	1.08Å	1.08Å
C	H16	sing	1.09Å	1.10Å
O	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	105.3°	109.5°
O	C	C8	108.4°	109.5°
O	C	H16	111.4°	109.5°
C	O	H17	109.5°	114.0°
C1	C	C8	111.3°	109.5°
C	C1	SE	109.4°	109.5°
C	C1	H4	109.5°	109.5°
C	C1	H5	109.5°	109.5°
C1	C	H16	110.3°	109.5°
C	C8	S	110.3°	109.5°
C	C8	H2	109.3°	109.4°
C	C8	H3	109.3°	109.5°
C8	C	H16	110.2°	109.5°
C1	SE	C2	97.8°	101.0°
SE	C1	H4	109.5°	109.5°
SE	C1	H5	109.5°	109.4°
C8	S	C9	103.4°	103.0°
S	C8	H2	109.3°	109.5°
S	C8	H3	109.3°	109.5°
S	C9	C10	116.5°	120.1°
S	C9	C14	123.7°	120.1°
C7	C6	C5	120.1°	120.0°
C6	C7	C2	119.6°	120.0°
C6	C7	H1	120.2°	120.0°
C7	C6	H7	119.9°	120.0°
C6	C5	C4	119.9°	120.0°
C6	C5	H6	120.0°	120.0°
C5	C6	H7	120.0°	120.0°
C7	C2	SE	120.5°	120.0°
C7	C2	C3	120.8°	120.0°
C2	C7	H1	120.2°	120.0°
C5	C4	C3	120.4°	120.0°
C4	C5	H6	120.1°	120.0°
C5	C4	H8	119.8°	120.0°
SE	C2	C3	118.4°	120.0°
C2	C3	C4	119.2°	120.0°
C2	C3	H9	120.4°	120.0°
C10	C9	C14	119.7°	119.9°
C9	C10	C11	120.6°	119.9°
C9	C10	H13	119.7°	120.1°
C9	C14	C13	120.3°	119.9°
C9	C14	H15	119.8°	120.0°
C10	C11	C12	119.8°	120.1°
C10	C11	H12	120.1°	120.0°
C11	C10	H13	119.7°	120.1°
C14	C13	C12	120.1°	120.1°
C14	C13	H14	119.9°	119.9°
C13	C14	H15	119.9°	120.1°
C3	C4	H8	119.8°	120.0°
C4	C3	H9	120.4°	120.0°
C13	C12	C11	119.3°	120.1°
C13	C12	S1	119.9°	119.9°
C12	C13	H14	119.9°	120.0°
C11	C12	S1	120.7°	119.9°
C12	C11	H12	120.1°	119.9°
C12	S1	N	108.1°	107.2°
C12	S1	O2	105.1°	106.4°
C12	S1	O1	105.7°	106.4°
N	S1	O2	109.8°	106.4°
N	S1	O1	110.4°	106.4°
S1	N	H10	109.5°	120.0°
S1	N	H11	109.5°	120.0°
O2	S1	O1	117.3°	123.2°
H2	C8	H3	109.5°	109.5°
H4	C1	H5	109.5°	109.4°
H10	N	H11	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C8	117.3°	120.0°
O	C	C1	H16	120.2°	120.0°
O	C	C8	H16	122.1°	120.0°
O	C	C1	SE	174.8°	65.0°
O	C	C8	S	66.9°	65.0°
O	C	C8	H2	53.2°	55.0°
O	C	C8	H3	172.9°	175.0°
O	C	C1	H4	54.9°	55.0°
O	C	C1	H5	65.1°	175.0°
C1	C	C8	H16	122.6°	120.0°
C	C1	SE	H4	120.0°	120.0°
C	C1	SE	H5	120.0°	120.1°
C1	C	C8	S	48.4°	175.0°
C	C1	SE	C2	138.2°	180.0°
C1	C	C8	H2	168.5°	65.0°
C1	C	C8	H3	71.7°	55.0°
C	C1	H4	H5	120.0°	120.0°
C1	C	O	H17	180.0°	60.0°
C8	C	C1	SE	67.9°	175.0°
C	C8	S	H2	120.1°	120.0°
C	C8	S	H3	120.1°	120.0°
C	C8	S	C9	179.4°	180.0°
C	C8	H2	H3	119.6°	120.0°
C8	C	C1	H4	172.1°	65.0°
C8	C	C1	H5	52.1°	55.0°
C8	C	O	H17	60.9°	60.1°
C1	SE	C2	C7	38.3°	90.0°
C1	SE	C2	C3	147.3°	90.0°
SE	C1	H4	H5	120.1°	119.9°
SE	C1	C	H16	54.6°	55.0°
C8	S	C9	C10	173.1°	180.0°
C8	S	C9	C14	10.6°	0.3°
S	C8	H2	H3	119.6°	120.0°
S	C8	C	H16	171.0°	55.0°
S	C9	C10	C14	176.4°	179.8°
S	C9	C10	C11	176.5°	179.7°
S	C9	C14	C13	174.8°	179.8°
C9	S	C8	H2	60.4°	60.0°
C9	S	C8	H3	59.3°	60.0°
S	C9	C10	H13	3.5°	0.2°
S	C9	C14	H15	5.2°	0.3°
C7	C6	C5	H7	180.0°	180.0°
C6	C7	C2	H1	180.0°	179.8°
C7	C6	C5	C4	0.4°	NaN°
C6	C7	C2	SE	172.4°	179.8°
C6	C7	C2	C3	1.8°	0.2°
C7	C6	C5	H6	179.6°	179.7°
C5	C6	C7	C2	0.8°	0.0°
C6	C5	C4	H6	180.0°	179.7°
C6	C5	C4	C3	0.8°	0.3°
C5	C6	C7	H1	179.2°	179.8°
C6	C5	C4	H8	179.2°	179.7°
C7	C2	SE	C3	174.3°	180.0°
C7	C2	C3	C4	1.4°	0.6°
C2	C7	C6	H7	179.2°	180.0°
C7	C2	C3	H9	178.6°	179.9°
C5	C4	C3	C2	0.1°	0.6°
C5	C4	C3	H8	180.0°	180.0°
C4	C5	C6	H7	179.6°	180.0°
C5	C4	C3	H9	179.9°	180.0°
SE	C2	C3	C4	172.9°	179.5°
SE	C2	C7	H1	7.5°	0.0°
C2	SE	C1	H4	18.3°	60.0°
C2	SE	C1	H5	101.8°	60.0°
SE	C2	C3	H9	7.1°	0.1°
C2	C3	C4	H9	180.0°	179.4°
C3	C2	C7	H1	178.3°	180.0°
C2	C3	C4	H8	179.9°	179.4°
C9	C10	C11	H13	180.0°	179.9°
C10	C9	C14	C13	1.3°	0.0°
C9	C10	C11	C12	1.2°	0.1°
C9	C10	C11	H12	178.8°	180.0°
C10	C9	C14	H15	178.7°	179.9°
C14	C9	C10	C11	0.1°	0.0°
C9	C14	C13	H15	180.0°	179.9°
C9	C14	C13	C12	1.7°	0.0°
C14	C9	C10	H13	179.9°	180.0°
C9	C14	C13	H14	178.2°	180.0°
C10	C11	C12	C13	0.8°	0.1°
C10	C11	C12	H12	180.0°	179.9°
C10	C11	C12	S1	179.6°	180.0°
C14	C13	C12	H14	180.0°	180.0°
C14	C13	C12	C11	0.7°	0.0°
C14	C13	C12	S1	178.2°	180.0°
C3	C4	C5	H6	179.2°	180.0°
C13	C12	C11	S1	178.8°	180.0°
C13	C12	S1	N	46.9°	90.0°
C13	C12	S1	O2	164.1°	23.5°
C13	C12	S1	O1	71.2°	156.5°
C13	C12	C11	H12	179.2°	180.0°
C12	C13	C14	H15	178.3°	180.0°
C11	C12	S1	N	134.2°	90.0°
C11	C12	S1	O2	17.1°	156.5°
C11	C12	S1	O1	107.6°	23.6°
C12	C11	C10	H13	178.8°	180.0°
C11	C12	C13	H14	179.3°	180.0°
C12	S1	N	O2	114.1°	113.5°
C12	S1	N	O1	115.1°	113.5°
C12	S1	O2	O1	117.0°	123.0°
C12	S1	N	H10	180.0°	90.0°
C12	S1	N	H11	60.0°	90.0°
S1	C12	C11	H12	0.3°	0.0°
S1	C12	C13	H14	1.8°	0.0°
N	S1	O2	O1	127.0°	123.0°
S1	N	H10	H11	120.0°	180.0°
O2	S1	N	H10	65.9°	156.5°
O2	S1	N	H11	54.1°	23.5°
O1	S1	N	H10	64.9°	23.5°
O1	S1	N	H11	175.1°	156.4°
H1	C7	C6	H7	0.8°	0.2°
H2	C8	C	H16	68.9°	175.0°
H3	C8	C	H16	50.8°	65.0°
H4	C1	C	H16	65.3°	175.0°
H5	C1	C	H16	174.6°	65.0°
H6	C5	C6	H7	0.4°	0.3°
H6	C5	C4	H8	0.8°	0.0°
H8	C4	C3	H9	0.1°	0.0°
H12	C11	C10	H13	1.2°	0.1°
H14	C13	C14	H15	1.7°	0.0°
H16	C	O	H17	60.5°	180.0°

Release date:	2022-06-01
Definition date:	2021-05-18
Last modified:	2022-05-27
Release status:	REL
Processing site:	PDBE
Derived from:	7OK8