V3O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C5	sing	1.76Å	1.72Å	Aromatic
S1	C6	sing	1.76Å	1.74Å	Aromatic
C5	C4	doub	1.35Å	1.37Å	Aromatic
C6	N1	sing	1.39Å	1.35Å
C6	N2	doub	1.30Å	1.31Å	Aromatic
N1	C7	sing	1.40Å	1.41Å
C1	C2	sing	1.51Å	1.50Å
C4	N2	sing	1.33Å	1.39Å	Aromatic
C4	C3	sing	1.48Å	1.43Å
C12	C7	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.40Å	Aromatic
C3	C2	doub	1.35Å	1.39Å	Aromatic
C3	S2	sing	1.76Å	1.73Å	Aromatic
C2	N4	sing	1.32Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.37Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C10	CL1	sing	1.74Å	1.74Å
N4	C13	doub	1.30Å	1.31Å	Aromatic
S2	C13	sing	1.76Å	1.72Å	Aromatic
C13	N3	sing	1.39Å	1.39Å
N3	C14	sing	1.35Å	1.37Å
C15	C14	sing	1.51Å	1.49Å
C14	O1	doub	1.21Å	1.22Å
C9	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N1	H3	sing	0.97Å	1.00Å
C11	H4	sing	1.08Å	1.08Å
N3	H5	sing	0.97Å	1.00Å
C15	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C8	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	S1	C6	91.3°	90.1°
S1	C5	C4	109.0°	108.3°
S1	C5	H2	125.5°	125.8°
S1	C6	N1	121.0°	125.2°
S1	C6	N2	112.3°	109.5°
C5	C4	N2	114.9°	115.2°
C5	C4	C3	127.7°	122.4°
C4	C5	H2	125.5°	125.9°
N1	C6	N2	126.8°	125.2°
C6	N1	C7	130.7°	120.0°
C6	N1	H3	114.6°	120.0°
C6	N2	C4	112.5°	116.8°
N1	C7	C12	115.8°	120.1°
N1	C7	C8	124.9°	120.1°
C7	N1	H3	114.6°	120.0°
C1	C2	C3	129.2°	122.3°
C1	C2	N4	117.5°	122.2°
C2	C1	H9	109.5°	109.4°
C2	C1	H10	109.5°	109.4°
C2	C1	H11	109.5°	109.5°
N2	C4	C3	117.3°	122.4°
C4	C3	C2	130.0°	125.9°
C4	C3	S2	120.7°	126.0°
C7	C12	C11	120.5°	119.9°
C12	C7	C8	119.0°	119.8°
C7	C12	H12	119.8°	120.0°
C12	C11	C10	119.4°	120.1°
C12	C11	H4	120.3°	119.9°
C11	C12	H12	119.8°	120.1°
C7	C8	C9	120.2°	120.0°
C7	C8	H13	119.9°	120.0°
C2	C3	S2	109.3°	108.1°
C3	C2	N4	113.3°	115.5°
C3	S2	C13	91.0°	89.9°
C2	N4	C13	113.8°	117.2°
C11	C10	C9	121.5°	120.1°
C11	C10	CL1	118.3°	120.0°
C10	C11	H4	120.3°	120.0°
C8	C9	C10	119.3°	120.0°
C8	C9	H1	120.4°	120.0°
C9	C8	H13	119.9°	120.0°
C9	C10	CL1	120.1°	119.9°
C10	C9	H1	120.4°	119.9°
N4	C13	S2	112.7°	109.3°
N4	C13	N3	120.2°	125.4°
S2	C13	N3	127.1°	125.4°
C13	N3	C14	128.0°	120.0°
C13	N3	H5	116.0°	119.9°
N3	C14	C15	116.9°	120.0°
N3	C14	O1	120.6°	120.0°
C14	N3	H5	116.0°	120.0°
C15	C14	O1	122.5°	120.0°
C14	C15	H6	109.5°	109.4°
C14	C15	H7	109.5°	109.4°
C14	C15	H8	109.5°	109.5°
H6	C15	H7	109.5°	109.5°
H6	C15	H8	109.5°	109.5°
H7	C15	H8	109.5°	109.5°
H9	C1	H10	109.5°	109.5°
H9	C1	H11	109.5°	109.5°
H10	C1	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C5	C4	H2	180.0°	179.8°
C5	S1	C6	N1	179.7°	179.9°
C5	S1	C6	N2	0.0°	0.3°
S1	C5	C4	N2	1.9°	0.2°
S1	C5	C4	C3	178.0°	179.7°
C6	S1	C5	C4	1.1°	0.3°
S1	C6	N1	N2	179.6°	179.8°
S1	C6	N1	C7	163.9°	6.6°
S1	C6	N2	C4	1.1°	0.3°
C6	S1	C5	H2	178.9°	180.0°
S1	C6	N1	H3	16.1°	173.5°
C5	C4	N2	C6	2.0°	0.1°
C5	C4	N2	C3	176.5°	179.9°
C5	C4	C3	C2	9.8°	179.9°
C5	C4	C3	S2	170.2°	0.1°
C6	N1	C7	H3	180.0°	179.9°
N1	C6	N2	C4	179.3°	180.0°
C6	N1	C7	C12	165.4°	143.9°
C6	N1	C7	C8	7.7°	35.8°
N2	C6	N1	C7	16.4°	173.6°
C6	N2	C4	C3	178.5°	180.0°
N2	C6	N1	H3	163.5°	6.3°
N1	C7	C12	C8	173.6°	179.7°
N1	C7	C12	C11	176.7°	179.7°
N1	C7	C8	C9	176.6°	180.0°
N1	C7	C12	H12	3.3°	0.3°
N1	C7	C8	H13	3.4°	0.1°
C1	C2	C3	C4	1.0°	0.3°
C1	C2	C3	N4	178.3°	179.8°
C1	C2	C3	S2	179.0°	179.8°
C1	C2	N4	C13	179.6°	180.0°
C2	C1	H9	H10	120.0°	119.9°
C2	C1	H9	H11	120.0°	120.0°
C2	C1	H10	H11	120.0°	120.0°
N2	C4	C3	C2	166.2°	0.0°
N2	C4	C3	S2	13.8°	180.0°
N2	C4	C5	H2	178.1°	179.9°
C4	C3	C2	S2	180.0°	180.0°
C4	C3	C2	N4	179.3°	179.9°
C4	C3	S2	C13	179.8°	179.8°
C3	C4	C5	H2	2.0°	0.0°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.7°	0.5°
C12	C7	C8	C9	3.7°	0.3°
C12	C7	N1	H3	14.6°	36.2°
C7	C12	C11	H4	179.3°	179.7°
C12	C7	C8	H13	176.3°	179.7°
C11	C12	C7	C8	3.1°	0.0°
C12	C11	C10	H4	180.0°	179.2°
C12	C11	C10	C9	1.2°	0.8°
C12	C11	C10	CL1	179.5°	179.2°
C7	C8	C9	H13	180.0°	180.0°
C7	C8	C9	C10	1.8°	0.0°
C7	C8	C9	H1	178.1°	180.0°
C8	C7	N1	H3	172.2°	144.1°
C8	C7	C12	H12	176.9°	180.0°
C3	C2	N4	C13	1.1°	0.2°
C2	C3	S2	C13	0.2°	0.2°
C3	C2	C1	H9	178.2°	89.7°
C3	C2	C1	H10	61.8°	30.3°
C3	C2	C1	H11	58.2°	150.2°
S2	C3	C2	N4	0.7°	0.0°
C3	S2	C13	N4	0.5°	0.3°
C3	S2	C13	N3	179.1°	179.9°
C2	N4	C13	S2	1.0°	0.4°
C2	N4	C13	N3	179.7°	179.9°
N4	C2	C1	H9	0.0°	90.0°
N4	C2	C1	H10	120.0°	150.0°
N4	C2	C1	H11	120.0°	30.0°
C11	C10	C9	C8	0.6°	0.5°
C11	C10	C9	CL1	179.3°	180.0°
C11	C10	C9	H1	179.4°	179.4°
C10	C11	C12	H12	179.3°	179.5°
C8	C9	C10	H1	180.0°	180.0°
C8	C9	C10	CL1	179.9°	179.5°
C9	C10	C11	H4	178.8°	180.0°
C10	C9	C8	H13	178.2°	180.0°
CL1	C10	C9	H1	0.1°	0.5°
CL1	C10	C11	H4	0.5°	0.0°
N4	C13	S2	N3	178.6°	179.6°
N4	C13	N3	C14	173.9°	0.0°
N4	C13	N3	H5	6.1°	180.0°
S2	C13	N3	C14	4.6°	179.5°
S2	C13	N3	H5	175.4°	0.4°
C13	N3	C14	H5	180.0°	180.0°
C13	N3	C14	C15	2.4°	180.0°
C13	N3	C14	O1	176.6°	0.0°
N3	C14	C15	O1	179.0°	180.0°
N3	C14	C15	H6	179.0°	0.1°
N3	C14	C15	H7	61.0°	120.0°
N3	C14	C15	H8	59.0°	120.0°
C15	C14	N3	H5	177.6°	0.0°
C14	C15	H6	H7	120.0°	119.9°
C14	C15	H6	H8	120.0°	120.0°
C14	C15	H7	H8	120.0°	120.0°
O1	C14	N3	H5	3.4°	180.0°
O1	C14	C15	H6	0.0°	180.0°
O1	C14	C15	H7	120.0°	60.0°
O1	C14	C15	H8	120.0°	60.0°
H1	C9	C8	H13	1.8°	0.0°
H4	C11	C12	H12	0.7°	0.2°
H6	C15	H7	H8	120.0°	120.0°
H9	C1	H10	H11	120.0°	120.0°

Release date:	2023-09-27
Definition date:	2023-09-07
Last modified:	2023-09-22
Release status:	REL
Processing site:	RCSB
Derived from:	8U2O