QOV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C11	sing	1.51Å	1.50Å
N3	C11	doub	1.31Å	1.35Å	Aromatic
N3	N1	sing	1.40Å	1.27Å	Aromatic
C11	N2	sing	1.32Å	1.34Å	Aromatic
N1	C8	sing	1.36Å	1.34Å	Aromatic
N1	C6	sing	1.36Å	1.34Å	Aromatic
C8	C10	doub	1.35Å	1.38Å	Aromatic
N2	C6	doub	1.33Å	1.34Å	Aromatic
C6	C7	sing	1.41Å	1.39Å	Aromatic
C10	C9	sing	1.40Å	1.39Å	Aromatic
C7	C9	doub	1.37Å	1.39Å	Aromatic
C7	N	sing	1.40Å	1.43Å
N	S	sing	1.66Å	1.62Å
O	S	doub	1.42Å	1.44Å
S	O1	doub	1.42Å	1.43Å
S	C	sing	1.76Å	1.76Å
C1	C	doub	1.38Å	1.41Å	Aromatic
C1	C3	sing	1.38Å	1.41Å	Aromatic
C	C2	sing	1.39Å	1.39Å	Aromatic
C3	CL	sing	1.74Å	1.73Å
C3	C5	doub	1.38Å	1.38Å	Aromatic
C2	O2	sing	1.36Å	1.37Å
C2	C4	doub	1.39Å	1.39Å	Aromatic
O2	C12	sing	1.43Å	1.44Å
C5	C4	sing	1.38Å	1.39Å	Aromatic
C5	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.08Å	1.08Å
N	H10	sing	0.97Å	1.00Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C11	N3	126.5°	125.2°
C13	C11	N2	122.4°	125.2°
C11	C13	H11	109.5°	109.4°
C11	C13	H12	109.5°	109.4°
C11	C13	H13	109.5°	109.5°
C11	N3	N1	105.9°	107.1°
N3	C11	N2	111.1°	109.6°
N3	N1	C8	128.2°	133.2°
N3	N1	C6	110.3°	106.2°
C11	N2	C6	103.4°	109.7°
C8	N1	C6	121.4°	120.6°
N1	C8	C10	118.3°	120.7°
N1	C8	H2	120.8°	119.6°
N1	C6	N2	109.3°	107.4°
N1	C6	C7	123.1°	119.7°
C8	C10	C9	121.0°	120.3°
C10	C8	H2	120.8°	119.7°
C8	C10	H4	119.5°	119.8°
N2	C6	C7	127.6°	132.9°
C6	C7	C9	116.0°	119.2°
C6	C7	N	119.3°	120.4°
C10	C9	C7	120.1°	119.5°
C10	C9	H3	119.9°	120.2°
C9	C10	H4	119.5°	119.9°
C9	C7	N	124.7°	120.4°
C7	C9	H3	119.9°	120.2°
C7	N	S	128.6°	120.0°
C7	N	H10	104.5°	120.0°
N	S	O	102.7°	106.4°
N	S	O1	110.9°	106.4°
N	S	C	112.0°	107.2°
S	N	H10	104.5°	120.0°
O	S	O1	109.3°	123.2°
O	S	C	113.4°	106.4°
O1	S	C	108.4°	106.4°
S	C	C1	122.5°	120.0°
S	C	C2	117.8°	120.0°
C	C1	C3	120.5°	120.1°
C1	C	C2	119.7°	120.0°
C	C1	H8	119.8°	120.0°
C1	C3	CL	123.7°	120.0°
C1	C3	C5	119.1°	120.1°
C3	C1	H8	119.8°	120.0°
C	C2	O2	118.5°	120.0°
C	C2	C4	119.1°	119.9°
CL	C3	C5	117.3°	120.0°
C3	C5	C4	120.3°	120.0°
C3	C5	H1	119.9°	120.0°
O2	C2	C4	122.4°	120.1°
C2	O2	C12	129.2°	117.0°
C2	C4	C5	121.5°	120.0°
C2	C4	H9	119.3°	120.0°
O2	C12	H5	109.5°	109.5°
O2	C12	H6	109.4°	109.5°
O2	C12	H7	109.5°	109.4°
C4	C5	H1	119.8°	120.0°
C5	C4	H9	119.3°	120.0°
H5	C12	H6	109.5°	109.5°
H5	C12	H7	109.5°	109.5°
H6	C12	H7	109.5°	109.5°
H11	C13	H12	109.5°	109.5°
H11	C13	H13	109.5°	109.5°
H12	C13	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C11	N3	N2	179.4°	179.9°
C13	C11	N3	N1	179.9°	180.0°
C13	C11	N2	C6	180.0°	179.9°
C11	C13	H11	H12	120.0°	120.0°
C11	C13	H11	H13	120.0°	120.0°
C11	C13	H12	H13	120.0°	120.0°
C11	N3	N1	C8	179.1°	180.0°
C11	N3	N1	C6	0.2°	0.2°
N3	C11	N2	C6	0.6°	0.1°
N3	C11	C13	H11	0.0°	90.0°
N3	C11	C13	H12	120.0°	150.0°
N3	C11	C13	H13	120.0°	30.0°
N1	N3	C11	N2	0.5°	0.2°
N3	N1	C8	C6	178.8°	179.8°
N3	N1	C8	C10	179.5°	179.7°
N3	N1	C6	N2	0.1°	0.2°
N3	N1	C6	C7	179.6°	179.8°
N3	N1	C8	H2	0.5°	0.2°
C11	N2	C6	N1	0.4°	0.1°
C11	N2	C6	C7	179.2°	179.9°
N2	C11	C13	H11	179.3°	90.2°
N2	C11	C13	H12	60.7°	29.8°
N2	C11	C13	H13	59.3°	149.8°
N1	C8	C10	H2	180.0°	179.9°
C8	N1	C6	N2	178.9°	180.0°
C8	N1	C6	C7	1.4°	0.1°
N1	C8	C10	C9	0.4°	0.0°
N1	C8	C10	H4	179.6°	180.0°
C6	N1	C8	C10	0.7°	0.1°
N1	C6	N2	C7	179.7°	180.0°
N1	C6	C7	C9	1.0°	0.0°
N1	C6	C7	N	179.1°	180.0°
C6	N1	C8	H2	179.3°	180.0°
C8	C10	C9	H4	180.0°	180.0°
C8	C10	C9	C7	0.8°	0.0°
C8	C10	C9	H3	179.2°	180.0°
N2	C6	C7	C9	179.4°	180.0°
N2	C6	C7	N	0.5°	0.0°
C6	C7	C9	C10	0.1°	0.0°
C6	C7	C9	N	179.8°	180.0°
C6	C7	N	S	175.0°	176.8°
C6	C7	C9	H3	179.9°	180.0°
C6	C7	N	H10	62.5°	3.1°
C10	C9	C7	H3	180.0°	180.0°
C10	C9	C7	N	179.7°	180.0°
C9	C10	C8	H2	179.6°	180.0°
C9	C7	N	S	5.1°	3.2°
C7	C9	C10	H4	179.2°	180.0°
C9	C7	N	H10	117.4°	176.8°
C7	N	S	H10	122.5°	179.9°
C7	N	S	O	43.8°	178.5°
C7	N	S	O1	160.5°	48.5°
C7	N	S	C	78.2°	65.0°
N	C7	C9	H3	0.2°	0.0°
N	S	O	O1	117.8°	122.9°
N	S	O	C	121.1°	114.1°
N	S	O1	C	123.4°	114.1°
N	S	C	C1	17.5°	116.1°
N	S	C	C2	163.3°	63.9°
O	S	O1	C	124.1°	123.0°
O	S	C	C1	98.2°	130.4°
O	S	C	C2	81.0°	49.6°
O	S	N	H10	166.4°	1.5°
O1	S	C	C1	140.2°	2.6°
O1	S	C	C2	40.6°	177.4°
O1	S	N	H10	76.9°	131.4°
S	C	C1	C2	179.1°	180.0°
S	C	C1	C3	179.6°	180.0°
S	C	C2	O2	0.4°	0.0°
S	C	C2	C4	179.0°	179.7°
S	C	C1	H8	0.3°	0.0°
C	S	N	H10	44.3°	115.1°
C	C1	C3	H8	180.0°	180.0°
C	C1	C3	CL	179.8°	180.0°
C	C1	C3	C5	0.4°	0.3°
C1	C	C2	O2	178.8°	180.0°
C1	C	C2	C4	0.2°	0.3°
C3	C1	C	C2	0.5°	0.0°
C1	C3	CL	C5	179.3°	179.7°
C1	C3	C5	C4	0.4°	0.2°
C1	C3	C5	H1	179.6°	179.7°
C	C2	O2	C4	178.5°	179.7°
C	C2	O2	C12	159.3°	174.9°
C	C2	C4	C5	1.1°	0.3°
C2	C	C1	H8	179.5°	180.0°
C	C2	C4	H9	178.9°	179.7°
CL	C3	C5	C4	179.0°	179.9°
CL	C3	C5	H1	1.0°	0.0°
CL	C3	C1	H8	0.2°	0.1°
C3	C5	C4	C2	1.1°	0.1°
C3	C5	C4	H1	180.0°	179.9°
C5	C3	C1	H8	179.5°	179.8°
C3	C5	C4	H9	178.8°	180.0°
O2	C2	C4	C5	179.5°	180.0°
C2	O2	C12	H5	180.0°	175.1°
C2	O2	C12	H6	60.0°	55.0°
C2	O2	C12	H7	60.0°	64.9°
O2	C2	C4	H9	0.4°	0.0°
C4	C2	O2	C12	22.2°	5.4°
C2	C4	C5	H9	180.0°	179.9°
C2	C4	C5	H1	178.9°	180.0°
O2	C12	H5	H6	120.0°	120.0°
O2	C12	H5	H7	120.0°	120.0°
O2	C12	H6	H7	120.0°	120.0°
H1	C5	C4	H9	1.2°	0.1°
H2	C8	C10	H4	0.4°	0.1°
H3	C9	C10	H4	0.8°	0.0°
H5	C12	H6	H7	120.0°	120.0°
H11	C13	H12	H13	120.0°	120.0°

Release date:	2021-12-08
Definition date:	2019-12-05
Last modified:	2021-12-03
Release status:	REL
Processing site:	RCSB
Derived from:	6V5O