VO6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C12	sing	1.43Å	1.44Å
C12	C2	sing	1.53Å	1.52Å
C2	C1	sing	1.51Å	1.55Å
C2	S1	sing	1.85Å	1.93Å
C1	S2	sing	1.83Å	1.85Å
S1	AS	sing	2.29Å	2.34Å
S2	AS	sing	2.28Å	2.35Å
AS	C3	sing	1.99Å	2.08Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	C8	sing	1.38Å	1.41Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.41Å	Aromatic
C5	C6	doub	1.39Å	1.40Å	Aromatic
C7	C6	sing	1.39Å	1.41Å	Aromatic
C6	N1	sing	1.40Å	1.43Å
N1	C9	sing	1.38Å	1.37Å
N2	C9	doub	1.33Å	1.36Å	Aromatic
N2	C10	sing	1.33Å	1.37Å	Aromatic
C9	N4	sing	1.33Å	1.36Å	Aromatic
C10	N6	sing	1.38Å	1.34Å
C10	N3	doub	1.33Å	1.35Å	Aromatic
N4	C11	doub	1.33Å	1.37Å	Aromatic
C11	N3	sing	1.33Å	1.36Å	Aromatic
C11	N5	sing	1.38Å	1.34Å
C8	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N6	H3	sing	0.97Å	1.00Å
N6	H4	sing	0.97Å	1.00Å
N1	H5	sing	0.97Å	1.00Å
C2	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.08Å	1.08Å
O1	H8	sing	0.97Å	0.95Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.08Å	1.08Å
N5	H12	sing	0.97Å	1.00Å
N5	H13	sing	0.97Å	1.00Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C12	C2	111.6°	109.5°
C12	O1	H8	109.5°	114.1°
O1	C12	H14	108.9°	109.4°
O1	C12	H15	108.9°	109.4°
C12	C2	C1	110.9°	108.2°
C12	C2	S1	111.3°	108.2°
C12	C2	H6	108.5°	108.0°
C2	C12	H14	108.9°	109.5°
C2	C12	H15	108.9°	109.5°
C1	C2	S1	113.0°	115.7°
C2	C1	S2	114.1°	120.3°
C1	C2	H6	108.2°	108.2°
C2	C1	H9	108.3°	107.3°
C2	C1	H10	108.3°	107.2°
C2	S1	AS	99.3°	93.0°
S1	C2	H6	104.5°	108.2°
C1	S2	AS	106.4°	96.4°
S2	C1	H9	108.3°	107.2°
S2	C1	H10	108.3°	107.3°
S1	AS	S2	84.8°	96.6°
S1	AS	C3	136.7°	109.5°
S2	AS	C3	100.0°	109.5°
AS	C3	C4	102.2°	119.9°
AS	C3	C8	138.0°	119.9°
C4	C3	C8	119.7°	120.1°
C3	C4	C5	120.2°	120.1°
C3	C4	H7	119.9°	119.9°
C3	C8	C7	119.6°	120.1°
C3	C8	H1	120.2°	120.0°
C4	C5	C6	121.3°	119.9°
C4	C5	H2	119.3°	120.1°
C5	C4	H7	119.9°	120.0°
C8	C7	C6	120.8°	119.9°
C7	C8	H1	120.2°	119.9°
C8	C7	H11	119.6°	120.0°
C5	C6	C7	118.3°	119.9°
C5	C6	N1	113.8°	120.0°
C6	C5	H2	119.4°	120.1°
C7	C6	N1	127.8°	120.1°
C6	C7	H11	119.6°	120.1°
C6	N1	C9	133.0°	120.0°
C6	N1	H5	113.5°	120.0°
N1	C9	N2	119.3°	120.0°
N1	C9	N4	118.8°	120.0°
C9	N1	H5	113.5°	120.0°
C9	N2	C10	117.2°	120.0°
N2	C9	N4	121.6°	120.1°
N2	C10	N6	118.8°	120.0°
N2	C10	N3	125.4°	120.0°
C9	N4	C11	116.4°	120.0°
N6	C10	N3	115.8°	120.0°
C10	N6	H3	109.5°	119.9°
C10	N6	H4	109.5°	120.0°
C10	N3	C11	113.6°	120.0°
N4	C11	N3	125.8°	120.0°
N4	C11	N5	118.3°	120.0°
N3	C11	N5	115.9°	120.0°
C11	N5	H12	109.5°	120.0°
C11	N5	H13	109.4°	120.0°
H3	N6	H4	109.4°	120.0°
H9	C1	H10	109.5°	106.8°
H12	N5	H13	109.5°	120.0°
H14	C12	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C12	C2	H14	120.3°	120.0°
O1	C12	C2	H15	120.3°	120.0°
O1	C12	C2	C1	14.1°	55.0°
O1	C12	C2	S1	140.8°	178.9°
O1	C12	C2	H6	104.7°	61.9°
O1	C12	H14	H15	119.0°	119.9°
C12	C2	C1	S1	125.8°	121.6°
C12	C2	C1	H6	119.0°	116.8°
C12	C2	S1	H6	117.0°	116.9°
C12	C2	C1	S2	151.5°	159.9°
C12	C2	S1	AS	172.6°	165.6°
C2	C12	O1	H8	180.0°	180.0°
C12	C2	C1	H9	87.8°	77.3°
C12	C2	C1	H10	30.9°	37.1°
C2	C12	H14	H15	119.0°	120.0°
C1	C2	S1	H6	117.5°	121.5°
C2	C1	S2	H9	120.7°	122.8°
C2	C1	S2	H10	120.7°	122.8°
C1	C2	S1	AS	47.0°	44.1°
C2	C1	S2	AS	8.4°	7.5°
C2	C1	H9	H10	117.9°	114.7°
C1	C2	C12	H14	106.2°	175.0°
C1	C2	C12	H15	134.4°	65.0°
S1	C2	C1	S2	25.7°	38.3°
C2	S1	AS	S2	39.5°	31.9°
C2	S1	AS	C3	138.5°	145.3°
S1	C2	C1	H9	146.4°	161.1°
S1	C2	C1	H10	94.9°	84.5°
S1	C2	C12	H14	20.5°	58.9°
S1	C2	C12	H15	98.8°	61.1°
C1	S2	AS	S1	30.1°	17.4°
C1	S2	AS	C3	166.6°	130.7°
S2	C1	C2	H6	89.5°	83.3°
S2	C1	H9	H10	117.9°	114.7°
S1	AS	S2	C3	136.5°	113.4°
S1	AS	C3	C4	90.0°	90.0°
S1	AS	C3	C8	95.3°	90.0°
AS	S1	C2	H6	70.5°	77.5°
S2	AS	C3	C4	177.0°	165.3°
S2	AS	C3	C8	2.3°	14.7°
AS	S2	C1	H9	112.3°	130.3°
AS	S2	C1	H10	129.0°	115.3°
AS	C3	C4	C8	175.9°	180.0°
AS	C3	C4	C5	175.9°	179.4°
AS	C3	C8	C7	173.3°	180.0°
AS	C3	C8	H1	6.7°	0.3°
AS	C3	C4	H7	4.1°	0.3°
C3	C4	C5	H7	180.0°	179.1°
C4	C3	C8	C7	0.7°	0.0°
C3	C4	C5	C6	1.4°	0.8°
C4	C3	C8	H1	179.3°	179.7°
C3	C4	C5	H2	178.5°	179.2°
C8	C3	C4	C5	0.1°	0.6°
C3	C8	C7	H1	180.0°	179.7°
C3	C8	C7	C6	0.1°	0.3°
C8	C3	C4	H7	179.9°	179.7°
C3	C8	C7	H11	179.9°	179.7°
C4	C5	C6	H2	180.0°	180.0°
C4	C5	C6	C7	2.2°	0.5°
C4	C5	C6	N1	178.3°	180.0°
C8	C7	C6	C5	1.5°	0.0°
C8	C7	C6	H11	180.0°	180.0°
C8	C7	C6	N1	177.0°	179.5°
C5	C6	C7	N1	175.4°	179.5°
C5	C6	N1	C9	133.8°	146.8°
C5	C6	N1	H5	46.2°	33.1°
C6	C5	C4	H7	178.6°	180.0°
C5	C6	C7	H11	178.5°	179.9°
C7	C6	N1	C9	50.7°	33.7°
C6	C7	C8	H1	179.9°	180.0°
C7	C6	C5	H2	177.8°	179.5°
C7	C6	N1	H5	129.4°	146.4°
C6	N1	C9	H5	180.0°	179.9°
C6	N1	C9	N2	32.0°	174.5°
C6	N1	C9	N4	154.1°	5.5°
N1	C6	C5	H2	1.7°	0.0°
N1	C6	C7	H11	3.0°	0.6°
N1	C9	N2	N4	173.7°	180.0°
N1	C9	N2	C10	174.8°	180.0°
N1	C9	N4	C11	175.4°	180.0°
C9	N2	C10	N6	178.9°	179.9°
C9	N2	C10	N3	0.7°	0.0°
N2	C9	N4	C11	1.7°	0.0°
N2	C9	N1	H5	148.0°	5.6°
C10	N2	C9	N4	1.1°	0.0°
N2	C10	N6	N3	178.4°	179.9°
N2	C10	N3	C11	1.7°	0.1°
N2	C10	N6	H3	0.0°	0.1°
N2	C10	N6	H4	120.0°	180.0°
C9	N4	C11	N3	0.6°	0.1°
C9	N4	C11	N5	179.2°	180.0°
N4	C9	N1	H5	25.9°	174.5°
N6	C10	N3	C11	179.9°	180.0°
C10	N6	H3	H4	120.0°	180.0°
C10	N3	C11	N4	1.0°	0.1°
C10	N3	C11	N5	179.2°	180.0°
N3	C10	N6	H3	178.4°	179.9°
N3	C10	N6	H4	61.6°	0.1°
N4	C11	N3	N5	179.8°	179.9°
N4	C11	N5	H12	0.0°	179.9°
N4	C11	N5	H13	120.0°	0.0°
N3	C11	N5	H12	179.8°	0.0°
N3	C11	N5	H13	59.8°	180.0°
C11	N5	H12	H13	120.0°	179.9°
H1	C8	C7	H11	0.1°	0.0°
H2	C5	C4	H7	1.5°	0.0°
H6	C2	C1	H9	31.2°	39.5°
H6	C2	C1	H10	149.8°	153.9°
H6	C2	C12	H14	135.0°	58.1°
H6	C2	C12	H15	15.6°	178.1°
H8	O1	C12	H14	59.7°	59.9°
H8	O1	C12	H15	59.7°	60.0°

Release date:	2024-10-02
Definition date:	2023-03-20
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	8OFX