JVK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C9	doub	1.21Å	1.25Å
C12	C10	sing	1.53Å	1.54Å
C9	O1	sing	1.34Å	1.27Å
C9	C8	sing	1.51Å	1.51Å
N	C8	sing	1.47Å	1.45Å
N	C7	sing	1.35Å	1.43Å
S	C6	sing	1.81Å	1.86Å
S	C1	sing	1.76Å	1.82Å
C8	C10	sing	1.53Å	1.52Å
C6	C7	sing	1.51Å	1.54Å
C10	C11	sing	1.53Å	1.54Å
C7	O	doub	1.21Å	1.20Å
C2	C1	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C4	CL	sing	1.74Å	1.76Å
C	H1	sing	1.08Å	1.08Å
N	H2	sing	0.97Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
O1	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C9	O1	128.1°	120.0°
O2	C9	C8	116.5°	120.0°
C12	C10	C8	111.9°	109.4°
C12	C10	C11	109.0°	109.5°
C12	C10	H9	108.3°	109.5°
C10	C12	H13	109.5°	109.5°
C10	C12	H14	109.4°	109.5°
C10	C12	H15	109.5°	109.5°
O1	C9	C8	115.4°	120.0°
C9	O1	H16	109.5°	117.0°
C9	C8	N	113.7°	109.5°
C9	C8	C10	110.7°	109.5°
C9	C8	H8	109.8°	109.4°
C8	N	C7	124.1°	120.0°
N	C8	C10	101.9°	109.4°
C8	N	H2	118.0°	120.0°
N	C8	H8	110.7°	109.5°
N	C7	C6	116.2°	120.0°
N	C7	O	120.3°	120.0°
C7	N	H2	118.0°	120.0°
C6	S	C1	118.8°	103.0°
S	C6	C7	116.6°	109.5°
S	C6	H6	107.7°	109.5°
S	C6	H7	107.7°	109.4°
S	C1	C2	119.7°	120.0°
S	C1	C	118.4°	120.1°
C8	C10	C11	110.8°	109.5°
C10	C8	H8	109.8°	109.5°
C8	C10	H9	108.6°	109.4°
C6	C7	O	123.5°	120.0°
C7	C6	H6	107.7°	109.5°
C7	C6	H7	107.7°	109.5°
C11	C10	H9	108.2°	109.5°
C10	C11	H10	109.5°	109.5°
C10	C11	H11	109.5°	109.5°
C10	C11	H12	109.5°	109.5°
C1	C2	C3	120.1°	119.9°
C2	C1	C	121.9°	119.9°
C1	C2	H3	120.0°	120.0°
C2	C3	C4	117.2°	120.0°
C3	C2	H3	119.9°	120.0°
C2	C3	H4	121.4°	120.0°
C1	C	C5	118.6°	120.0°
C1	C	H1	120.7°	120.0°
C3	C4	C5	122.9°	120.2°
C3	C4	CL	121.9°	119.9°
C4	C3	H4	121.4°	120.0°
C	C5	C4	119.2°	120.1°
C5	C	H1	120.7°	120.0°
C	C5	H5	120.4°	119.9°
C5	C4	CL	115.2°	120.0°
C4	C5	H5	120.4°	120.0°
H6	C6	H7	109.5°	109.5°
H10	C11	H11	109.5°	109.5°
H10	C11	H12	109.5°	109.5°
H11	C11	H12	109.4°	109.5°
H13	C12	H14	109.5°	109.5°
H13	C12	H15	109.4°	109.5°
H14	C12	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C9	O1	C8	177.9°	180.0°
O2	C9	C8	N	11.5°	0.1°
O2	C9	C8	C10	125.4°	120.0°
O2	C9	C8	H8	113.2°	120.0°
O2	C9	O1	H16	0.0°	0.0°
C12	C10	C8	C9	62.5°	65.0°
C12	C10	C8	N	58.7°	175.0°
C12	C10	C8	C11	121.9°	120.0°
C12	C10	C8	H9	119.4°	120.0°
C12	C10	C11	H9	117.5°	120.0°
C12	C10	C8	H8	176.0°	54.9°
C12	C10	C11	H10	180.0°	60.0°
C12	C10	C11	H11	60.0°	180.0°
C12	C10	C11	H12	60.0°	60.0°
C10	C12	H13	H14	120.0°	120.0°
C10	C12	H13	H15	120.0°	120.0°
C10	C12	H14	H15	120.0°	120.0°
O1	C9	C8	N	170.4°	180.0°
O1	C9	C8	C10	56.5°	60.0°
O1	C9	C8	H8	65.0°	60.0°
C9	C8	N	C10	119.1°	120.0°
C9	C8	N	H8	124.2°	120.0°
C9	C8	N	C7	131.4°	85.0°
C9	C8	C10	H8	121.4°	120.0°
C9	C8	C10	C11	175.6°	55.0°
C9	C8	N	H2	48.6°	95.0°
C9	C8	C10	H9	56.9°	175.0°
C8	C9	O1	H16	177.9°	180.0°
C8	N	C7	H2	180.0°	180.0°
N	C8	C10	H8	117.3°	120.1°
C8	N	C7	C6	176.4°	180.0°
N	C8	C10	C11	63.2°	65.0°
C8	N	C7	O	5.3°	0.0°
N	C8	C10	H9	178.1°	55.1°
N	C7	C6	S	66.4°	180.0°
C7	N	C8	C10	109.5°	155.0°
N	C7	C6	O	178.2°	180.0°
N	C7	C6	H6	54.6°	60.0°
N	C7	C6	H7	172.6°	60.0°
C7	N	C8	H8	7.2°	35.0°
S	C6	C7	H6	121.0°	120.0°
S	C6	C7	H7	121.0°	119.9°
S	C6	C7	O	115.4°	0.0°
C6	S	C1	C2	143.1°	0.0°
C6	S	C1	C	37.3°	180.0°
S	C6	H6	H7	116.7°	119.9°
C1	S	C6	C7	76.5°	180.0°
S	C1	C2	C	179.6°	180.0°
S	C1	C2	C3	179.6°	180.0°
S	C1	C	C5	179.5°	180.0°
S	C1	C	H1	0.5°	0.2°
S	C1	C2	H3	0.4°	0.0°
C1	S	C6	H6	162.4°	59.9°
C1	S	C6	H7	44.5°	60.0°
C8	C10	C11	H9	118.9°	120.0°
C10	C8	N	H2	70.5°	25.0°
C8	C10	C11	H10	56.5°	180.0°
C8	C10	C11	H11	63.6°	60.0°
C8	C10	C11	H12	176.5°	60.0°
C8	C10	C12	H13	180.0°	60.0°
C8	C10	C12	H14	60.0°	180.0°
C8	C10	C12	H15	60.0°	60.0°
C6	C7	N	H2	3.6°	0.0°
C7	C6	H6	H7	116.8°	120.0°
C11	C10	C8	H8	54.1°	174.9°
C10	C11	H10	H11	120.0°	120.0°
C10	C11	H10	H12	120.0°	120.0°
C10	C11	H11	H12	120.0°	120.0°
C11	C10	C12	H13	57.1°	180.0°
C11	C10	C12	H14	62.9°	60.0°
C11	C10	C12	H15	177.1°	60.0°
O	C7	N	H2	174.7°	180.0°
O	C7	C6	H6	123.6°	120.0°
O	C7	C6	H7	5.6°	120.0°
C1	C2	C3	H3	180.0°	180.0°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C	C5	0.1°	0.0°
C2	C1	C	H1	179.9°	179.8°
C1	C2	C3	H4	179.9°	180.0°
C3	C2	C1	C	0.0°	0.0°
C2	C3	C4	H4	180.0°	179.9°
C2	C3	C4	C5	0.3°	0.0°
C2	C3	C4	CL	179.7°	180.0°
C1	C	C5	H1	180.0°	179.8°
C1	C	C5	C4	0.0°	0.1°
C	C1	C2	H3	180.0°	180.0°
C1	C	C5	H5	180.0°	179.7°
C3	C4	C5	C	0.2°	0.1°
C3	C4	C5	CL	179.9°	179.9°
C4	C3	C2	H3	179.8°	180.0°
C3	C4	C5	H5	179.8°	179.7°
C	C5	C4	H5	180.0°	179.6°
C	C5	C4	CL	179.7°	180.0°
C4	C5	C	H1	180.0°	179.7°
C5	C4	C3	H4	179.8°	179.9°
CL	C4	C3	H4	0.3°	0.0°
CL	C4	C5	H5	0.3°	0.4°
H1	C	C5	H5	0.0°	0.1°
H2	N	C8	H8	172.8°	145.0°
H3	C2	C3	H4	0.1°	0.0°
H8	C8	C10	H9	64.6°	65.0°
H9	C10	C11	H10	62.5°	60.0°
H9	C10	C11	H11	177.5°	60.0°
H9	C10	C11	H12	57.5°	180.0°
H9	C10	C12	H13	60.4°	60.0°
H9	C10	C12	H14	179.6°	60.1°
H9	C10	C12	H15	59.6°	180.0°
H10	C11	H11	H12	120.0°	120.0°
H13	C12	H14	H15	120.0°	120.0°

Release date:	2021-02-03
Definition date:	2019-04-03
Last modified:	2021-01-29
Release status:	REL
Processing site:	RCSB
Derived from:	6R9H