VPZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C16	sing	1.76Å	1.73Å	Aromatic
S1	C8	sing	1.76Å	1.71Å	Aromatic
N1	N2	doub	1.29Å	1.39Å	Aromatic
N1	C7	sing	1.35Å	1.33Å	Aromatic
N2	N	sing	1.29Å	1.38Å	Aromatic
C16	C15	doub	1.34Å	1.39Å	Aromatic
C7	C8	sing	1.48Å	1.46Å
C7	C6	doub	1.37Å	1.37Å	Aromatic
C8	N3	doub	1.30Å	1.33Å	Aromatic
O2	C4	sing	1.43Å	1.43Å
N	C5	sing	1.47Å	1.48Å
N	C6	sing	1.35Å	1.34Å	Aromatic
C15	N3	sing	1.31Å	1.39Å	Aromatic
S	C9	sing	1.76Å	1.70Å
S	C	sing	1.81Å	1.81Å
C5	C4	sing	1.53Å	1.47Å
C5	C1	sing	1.53Å	1.53Å
C4	C	sing	1.53Å	1.50Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	C14	sing	1.39Å	1.38Å	Aromatic
C	O	sing	1.43Å	1.40Å
C10	C11	sing	1.38Å	1.36Å	Aromatic
C1	C2	sing	1.53Å	1.51Å
C1	O1	sing	1.43Å	1.44Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C2	O	sing	1.43Å	1.40Å
C2	C3	sing	1.53Å	1.52Å
C11	CL1	sing	1.74Å	1.75Å
C11	C12	doub	1.39Å	1.41Å	Aromatic
C13	C12	sing	1.39Å	1.41Å	Aromatic
C13	CL	sing	1.74Å	1.76Å
C12	F	sing	1.35Å	1.36Å
C3	O3	sing	1.43Å	1.46Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C5	H5	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C1	H1	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	S1	C8	91.9°	89.9°
S1	C16	C15	108.4°	108.2°
S1	C16	H16	125.8°	125.9°
S1	C8	C7	120.0°	125.5°
S1	C8	N3	113.1°	109.1°
N2	N1	C7	103.6°	108.7°
N1	N2	N	107.0°	110.5°
N1	C7	C8	119.6°	126.9°
N1	C7	C6	115.3°	106.2°
N2	N	C5	113.4°	125.7°
N2	N	C6	111.5°	108.6°
C16	C15	N3	114.4°	115.8°
C16	C15	H15	122.8°	122.1°
C15	C16	H16	125.8°	125.8°
C8	C7	C6	124.9°	126.9°
C7	C8	N3	126.9°	125.4°
C7	C6	N	102.4°	106.0°
C7	C6	H6	128.8°	127.0°
C8	N3	C15	112.1°	117.0°
O2	C4	C5	109.7°	109.5°
O2	C4	C	107.6°	109.6°
O2	C4	H4	109.7°	109.5°
C4	O2	HO2	109.5°	114.0°
C5	N	C6	134.9°	125.7°
N	C5	C4	110.1°	109.5°
N	C5	C1	108.1°	109.5°
N	C5	H5	110.1°	109.7°
N	C6	H6	128.8°	127.0°
N3	C15	H15	122.8°	122.1°
C9	S	C	102.1°	103.0°
S	C9	C10	120.5°	120.1°
S	C9	C14	118.2°	120.0°
S	C	C4	114.1°	109.5°
S	C	O	110.3°	109.5°
S	C	H	105.4°	109.5°
C4	C5	C1	108.7°	109.0°
C5	C4	C	111.8°	109.2°
C4	C5	H5	110.3°	109.6°
C5	C4	H4	109.2°	109.5°
C5	C1	C2	109.9°	109.2°
C5	C1	O1	109.8°	109.5°
C1	C5	H5	109.4°	109.5°
C5	C1	H1	109.9°	109.5°
C4	C	O	108.4°	109.4°
C	C4	H4	108.8°	109.5°
C4	C	H	108.7°	109.5°
C10	C9	C14	120.8°	119.9°
C9	C10	C11	117.0°	120.0°
C9	C10	H10	121.5°	120.0°
C9	C14	C13	119.5°	119.9°
C9	C14	H14	120.3°	120.0°
C	O	C2	117.0°	114.1°
O	C	H	109.9°	109.5°
C10	C11	CL1	119.2°	120.0°
C10	C11	C12	125.6°	120.0°
C11	C10	H10	121.5°	120.0°
C2	C1	O1	105.8°	109.6°
C1	C2	O	113.8°	109.4°
C1	C2	C3	116.9°	109.5°
C1	C2	H2	102.9°	109.5°
C2	C1	H1	110.2°	109.5°
O1	C1	H1	111.2°	109.6°
C1	O1	HO1	109.5°	114.0°
C14	C13	C12	122.0°	120.1°
C14	C13	CL	122.3°	119.9°
C13	C14	H14	120.3°	120.1°
O	C2	C3	114.1°	109.5°
O	C2	H2	104.0°	109.5°
C2	C3	O3	114.8°	109.5°
C3	C2	H2	102.8°	109.5°
C2	C3	H31	108.1°	109.5°
C2	C3	H32	108.1°	109.5°
CL1	C11	C12	114.3°	120.0°
C11	C12	C13	113.7°	120.1°
C11	C12	F	122.5°	120.0°
C12	C13	CL	114.9°	120.0°
C13	C12	F	123.3°	119.9°
O3	C3	H31	108.1°	109.4°
O3	C3	H32	108.1°	109.4°
C3	O3	HO3	109.5°	114.0°
H31	C3	H32	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C16	C15	H16	180.0°	180.0°
C16	S1	C8	C7	179.9°	179.9°
C16	S1	C8	N3	1.4°	0.3°
S1	C16	C15	N3	1.9°	0.0°
S1	C16	C15	H15	178.1°	179.7°
S1	C8	C7	N1	4.6°	179.5°
C8	S1	C16	C15	1.8°	0.2°
S1	C8	C7	N3	178.3°	179.6°
S1	C8	C7	C6	170.2°	0.9°
S1	C8	N3	C15	0.5°	0.3°
C8	S1	C16	H16	178.2°	179.8°
N2	N1	C7	C8	178.8°	179.9°
N2	N1	C7	C6	3.6°	0.4°
N1	N2	N	C5	178.3°	179.9°
N1	N2	N	C6	2.0°	0.0°
C7	N1	N2	N	0.9°	0.3°
N1	C7	C8	C6	174.7°	179.6°
N1	C7	C8	N3	177.1°	0.1°
N1	C7	C6	N	4.7°	0.3°
N1	C7	C6	H6	175.3°	179.9°
N2	N	C6	C7	3.9°	0.2°
N2	N	C5	C6	175.2°	179.9°
N2	N	C5	C4	135.2°	147.0°
N2	N	C5	C1	106.1°	27.5°
N2	N	C6	H6	176.1°	180.0°
N2	N	C5	H5	13.4°	92.7°
C16	C15	N3	C8	1.0°	0.2°
C16	C15	N3	H15	180.0°	179.7°
C8	C7	C6	N	179.7°	180.0°
C7	C8	N3	C15	178.9°	180.0°
C8	C7	C6	H6	0.4°	0.2°
C6	C7	C8	N3	8.1°	179.5°
C7	C6	N	C5	179.1°	179.7°
C7	C6	N	H6	180.0°	179.8°
C8	N3	C15	H15	179.0°	179.9°
O2	C4	C5	N	63.0°	177.2°
O2	C4	C	S	56.6°	57.6°
O2	C4	C5	C	119.4°	120.0°
O2	C4	C5	H4	120.2°	120.1°
O2	C4	C5	C1	178.7°	63.0°
O2	C4	C	H4	118.8°	120.1°
O2	C4	C	O	179.9°	62.3°
O2	C4	C5	H5	58.6°	56.9°
O2	C4	C	H	60.6°	177.7°
N	C5	C4	C1	118.3°	119.8°
N	C5	C4	H5	121.7°	120.3°
N	C5	C1	H5	119.9°	120.3°
N	C5	C4	C	177.6°	62.8°
N	C5	C1	C2	171.4°	62.9°
N	C5	C1	O1	55.5°	57.1°
C5	N	C6	H6	0.9°	0.1°
N	C5	C4	H4	57.2°	57.1°
N	C5	C1	H1	67.2°	177.2°
C6	N	C5	C4	49.6°	33.1°
C6	N	C5	C1	69.1°	152.6°
C6	N	C5	H5	171.5°	87.2°
N3	C15	C16	H16	178.1°	180.0°
C9	S	C	C4	175.0°	170.0°
S	C9	C10	C14	171.8°	179.5°
C9	S	C	O	52.7°	70.1°
S	C9	C10	C11	179.2°	180.0°
S	C9	C14	C13	177.9°	180.0°
S	C9	C14	H14	2.1°	0.2°
S	C9	C10	H10	0.7°	0.3°
C9	S	C	H	65.9°	50.0°
S	C	C4	C5	64.0°	177.6°
S	C	C4	O	123.3°	119.9°
S	C	C4	H	117.2°	120.0°
C	S	C9	C10	104.9°	180.0°
C	S	C9	C14	67.1°	0.5°
S	C	O	H	115.8°	120.1°
S	C	O	C2	70.7°	178.9°
S	C	C4	H4	175.3°	62.5°
C4	C5	C1	H5	120.6°	119.9°
C5	C4	C	H4	120.6°	119.9°
C5	C4	C	O	59.3°	57.7°
C4	C5	C1	C2	51.9°	56.9°
C4	C5	C1	O1	64.1°	176.9°
C5	C4	C	H	178.8°	62.4°
C5	C4	O2	HO2	180.0°	180.0°
C4	C5	C1	H1	173.3°	62.9°
C1	C5	C4	C	59.3°	57.0°
C5	C1	C2	O1	118.5°	120.0°
C5	C1	C2	H1	121.2°	119.8°
C5	C1	O1	H1	121.8°	120.1°
C5	C1	C2	O	47.6°	57.6°
C5	C1	C2	C3	176.0°	62.4°
C5	C1	C2	H2	64.2°	177.6°
C1	C5	C4	H4	61.1°	176.9°
C5	C1	O1	HO1	180.0°	180.0°
C4	C	O	H	118.6°	120.0°
C4	C	O	C2	54.9°	61.2°
C	C4	C5	H5	60.7°	176.8°
C	C4	O2	HO2	58.1°	60.3°
C9	C10	C11	H10	180.0°	179.7°
C10	C9	C14	C13	10.1°	0.5°
C9	C10	C11	CL1	178.1°	179.7°
C9	C10	C11	C12	9.3°	0.3°
C10	C9	C14	H14	169.9°	179.7°
C14	C9	C10	C11	9.0°	0.5°
C9	C14	C13	H14	180.0°	179.8°
C9	C14	C13	C12	11.1°	0.3°
C9	C14	C13	CL	179.9°	179.8°
C14	C9	C10	H10	171.0°	179.8°
C	O	C2	C1	51.4°	61.2°
C	O	C2	C3	171.0°	58.8°
C	O	C2	H2	59.8°	178.8°
O	C	C4	H4	61.3°	177.6°
C10	C11	CL1	C12	170.0°	180.0°
C10	C11	C12	C13	9.8°	0.0°
C10	C11	C12	F	178.6°	180.0°
C2	C1	O1	H1	119.6°	120.2°
C1	C2	O	C3	137.6°	120.0°
C1	C2	O	H2	111.2°	120.0°
C1	C2	C3	H2	111.9°	120.0°
C1	C2	C3	O3	173.9°	173.1°
C2	C1	C5	H5	68.7°	176.8°
C1	C2	C3	H31	53.1°	53.1°
C1	C2	C3	H32	65.3°	66.9°
C2	C1	O1	HO1	61.4°	60.3°
O1	C1	C2	O	70.9°	177.5°
O1	C1	C2	C3	65.5°	57.5°
O1	C1	C5	H5	175.4°	63.2°
O1	C1	C2	H2	177.3°	62.5°
C14	C13	C12	C11	10.4°	0.0°
C14	C13	C12	CL	169.5°	179.9°
C14	C13	C12	F	178.1°	180.0°
O	C2	C3	H2	111.9°	120.0°
O	C2	C3	O3	49.9°	67.0°
O	C2	C3	H31	170.6°	173.1°
O	C2	C3	H32	70.9°	53.0°
C2	O	C	H	173.6°	58.8°
O	C2	C1	H1	168.8°	62.3°
C2	C3	O3	H31	120.7°	120.0°
C2	C3	O3	H32	120.8°	120.0°
C2	C3	H31	H32	117.6°	120.0°
C2	C3	O3	HO3	180.0°	180.0°
C3	C2	C1	H1	54.8°	177.7°
CL1	C11	C12	C13	179.1°	180.0°
CL1	C11	C12	F	9.3°	0.0°
CL1	C11	C10	H10	2.0°	0.0°
C11	C12	C13	F	171.5°	180.0°
C11	C12	C13	CL	179.9°	180.0°
C12	C11	C10	H10	170.7°	180.0°
C12	C13	C14	H14	168.9°	179.9°
CL	C13	C12	F	8.6°	0.1°
CL	C13	C14	H14	0.1°	0.0°
O3	C3	C2	H2	62.0°	53.1°
O3	C3	H31	H32	117.6°	119.9°
H15	C15	C16	H16	1.9°	0.3°
H5	C5	C4	H4	178.8°	63.3°
H5	C5	C1	H1	52.7°	57.0°
H2	C2	C3	H31	58.7°	66.9°
H2	C2	C3	H32	177.2°	173.1°
H2	C2	C1	H1	57.0°	57.7°
H31	C3	O3	HO3	59.3°	60.0°
H32	C3	O3	HO3	59.2°	60.0°
H4	C4	C	H	58.1°	57.5°
H4	C4	O2	HO2	60.1°	59.8°
H1	C1	O1	HO1	58.2°	59.9°

Release date:	2024-06-12
Definition date:	2023-03-24
Last modified:	2024-06-07
Release status:	REL
Processing site:	PDBE
Derived from:	8OJP