VM5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C15	doub	1.21Å	1.24Å
C15	C14	sing	1.51Å	1.54Å
C15	N2	sing	1.35Å	1.36Å
C14	C12	sing	1.51Å	1.41Å
C17	C16	doub	1.39Å	1.40Å	Aromatic
C17	C18	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
N2	C16	sing	1.40Å	1.34Å
C16	C21	sing	1.39Å	1.41Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
N3	S	sing	1.66Å	1.60Å
C10	C9	doub	1.38Å	1.40Å	Aromatic
C19	C20	sing	1.38Å	1.41Å	Aromatic
C19	S	sing	1.76Å	1.90Å
C21	C20	doub	1.38Å	1.40Å	Aromatic
C21	CL2	sing	1.74Å	1.82Å
C13	F	sing	1.35Å	1.46Å
C13	C8	doub	1.39Å	1.39Å	Aromatic
S	O4	doub	1.42Å	1.51Å
S	O3	doub	1.42Å	1.52Å
C9	C8	sing	1.39Å	1.37Å	Aromatic
C9	BR	sing	1.89Å	1.93Å
C8	O1	sing	1.36Å	1.37Å
O1	C5	sing	1.36Å	1.36Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.41Å	Aromatic
CL1	C3	sing	1.74Å	1.81Å
C5	C6	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C6	C1	doub	1.40Å	1.38Å	Aromatic
C2	C1	sing	1.40Å	1.40Å	Aromatic
C1	C7	sing	1.43Å	1.50Å
C7	N1	trip	1.14Å	1.17Å
C6	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.09Å	1.10Å
N2	H8	sing	0.97Å	1.00Å
C20	H9	sing	1.08Å	1.08Å
N3	H10	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å
C18	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C15	C14	120.7°	120.1°
O2	C15	N2	127.8°	120.0°
C14	C15	N2	111.5°	120.0°
C15	C14	C12	100.7°	109.4°
C15	C14	H6	111.6°	109.5°
C15	C14	H7	111.6°	109.5°
C15	N2	C16	125.6°	120.0°
C15	N2	H8	117.2°	120.0°
C14	C12	C11	118.9°	120.0°
C14	C12	C13	120.8°	120.0°
C12	C14	H6	111.6°	109.4°
C12	C14	H7	111.6°	109.4°
C16	C17	C18	120.9°	120.0°
C17	C16	N2	123.7°	120.1°
C17	C16	C21	120.0°	119.8°
C16	C17	H13	119.5°	120.0°
C17	C18	C19	120.5°	120.1°
C17	C18	H12	119.8°	120.0°
C18	C17	H13	119.5°	120.0°
C12	C11	C10	120.8°	120.2°
C11	C12	C13	120.1°	120.0°
C12	C11	H5	119.6°	119.9°
C11	C10	C9	119.3°	120.1°
C11	C10	H4	120.3°	120.0°
C10	C11	H5	119.6°	119.9°
N2	C16	C21	115.9°	120.1°
C16	N2	H8	117.2°	120.0°
C16	C21	C20	117.9°	119.9°
C16	C21	CL2	122.2°	120.0°
C12	C13	F	119.8°	120.0°
C12	C13	C8	118.1°	119.9°
C18	C19	C20	118.6°	120.2°
C18	C19	S	118.3°	119.9°
C19	C18	H12	119.8°	119.9°
N3	S	C19	108.9°	107.2°
N3	S	O4	110.4°	106.4°
N3	S	O3	111.7°	106.4°
S	N3	H10	109.5°	120.0°
S	N3	H11	109.5°	120.0°
C10	C9	C8	119.4°	120.0°
C10	C9	BR	121.8°	120.0°
C9	C10	H4	120.3°	120.0°
C20	C19	S	123.1°	119.9°
C19	C20	C21	122.1°	120.0°
C19	C20	H9	119.0°	120.0°
C19	S	O4	108.0°	106.4°
C19	S	O3	105.7°	106.4°
C20	C21	CL2	119.9°	120.0°
C21	C20	H9	118.9°	120.0°
F	C13	C8	122.1°	120.1°
C13	C8	C9	122.3°	119.9°
C13	C8	O1	121.3°	120.1°
O4	S	O3	111.9°	123.1°
C8	C9	BR	118.8°	120.0°
C9	C8	O1	116.4°	120.1°
C8	O1	C5	119.8°	118.0°
O1	C5	C4	124.6°	120.0°
O1	C5	C6	115.9°	120.0°
C5	C4	C3	120.3°	120.2°
C4	C5	C6	119.4°	120.0°
C5	C4	H3	119.9°	119.9°
C4	C3	CL1	121.8°	119.9°
C4	C3	C2	119.7°	120.2°
C3	C4	H3	119.9°	119.9°
CL1	C3	C2	118.5°	119.9°
C5	C6	C1	121.0°	119.8°
C5	C6	H1	119.5°	120.0°
C3	C2	C1	119.5°	119.9°
C3	C2	H2	120.3°	120.0°
C6	C1	C2	120.2°	119.8°
C6	C1	C7	119.2°	120.1°
C1	C6	H1	119.5°	120.1°
C2	C1	C7	120.6°	120.1°
C1	C2	H2	120.3°	120.0°
C1	C7	N1	175.7°	179.9°
H6	C14	H7	109.4°	109.5°
H10	N3	H11	109.5°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C15	C14	N2	178.1°	180.0°
O2	C15	C14	C12	88.9°	0.0°
O2	C15	N2	C16	12.4°	4.4°
O2	C15	C14	H6	29.7°	119.9°
O2	C15	C14	H7	152.5°	120.0°
O2	C15	N2	H8	167.6°	175.5°
C15	C14	C12	H6	118.6°	120.0°
C15	C14	C12	H7	118.6°	120.0°
C15	C14	C12	C11	82.0°	95.0°
C14	C15	N2	C16	165.5°	175.5°
C15	C14	C12	C13	93.3°	85.3°
C15	C14	H6	H7	124.1°	120.1°
C14	C15	N2	H8	14.5°	4.5°
N2	C15	C14	C12	89.2°	180.0°
C15	N2	C16	C17	4.2°	34.7°
C15	N2	C16	H8	180.0°	179.9°
C15	N2	C16	C21	176.3°	145.1°
N2	C15	C14	H6	152.3°	60.1°
N2	C15	C14	H7	29.4°	60.0°
C14	C12	C11	C13	175.4°	179.7°
C14	C12	C11	C10	176.6°	180.0°
C14	C12	C13	F	3.9°	0.3°
C14	C12	C13	C8	176.7°	179.7°
C14	C12	C11	H5	3.4°	0.3°
C12	C14	H6	H7	124.1°	120.0°
C16	C17	C18	H13	180.0°	179.8°
C17	C16	N2	C21	172.1°	179.8°
C16	C17	C18	C19	1.1°	0.6°
C17	C16	C21	C20	2.0°	0.2°
C17	C16	C21	CL2	178.7°	179.7°
C17	C16	N2	H8	175.8°	145.3°
C16	C17	C18	H12	178.9°	179.7°
C18	C17	C16	N2	174.4°	179.7°
C18	C17	C16	C21	2.6°	0.5°
C17	C18	C19	H12	180.0°	179.7°
C17	C18	C19	C20	0.9°	0.3°
C17	C18	C19	S	178.6°	179.7°
C12	C11	C10	H5	180.0°	179.7°
C12	C11	C10	C9	0.0°	0.2°
C11	C12	C13	F	179.2°	180.0°
C11	C12	C13	C8	1.5°	0.0°
C12	C11	C10	H4	180.0°	179.7°
C11	C12	C14	H6	36.6°	25.0°
C11	C12	C14	H7	159.4°	144.9°
C10	C11	C12	C13	1.2°	0.3°
C11	C10	C9	H4	180.0°	180.0°
C11	C10	C9	C8	0.9°	0.1°
C11	C10	C9	BR	179.4°	180.0°
N2	C16	C21	C20	174.5°	180.0°
N2	C16	C21	CL2	6.2°	0.1°
N2	C16	C17	H13	5.6°	0.1°
C16	C21	C20	C19	0.1°	0.0°
C16	C21	C20	CL2	179.3°	179.9°
C21	C16	N2	H8	3.7°	35.0°
C16	C21	C20	H9	180.0°	180.0°
C21	C16	C17	H13	177.4°	179.7°
C12	C13	F	C8	179.3°	180.0°
C12	C13	C8	C9	0.5°	0.3°
C12	C13	C8	O1	179.9°	180.0°
C13	C12	C11	H5	178.8°	180.0°
C13	C12	C14	H6	148.1°	154.7°
C13	C12	C14	H7	25.3°	34.8°
C18	C19	S	N3	45.0°	90.0°
C18	C19	C20	S	177.6°	180.0°
C18	C19	C20	C21	1.4°	0.0°
C18	C19	S	O4	164.9°	156.5°
C18	C19	S	O3	75.1°	23.5°
C18	C19	C20	H9	178.6°	179.9°
C19	C18	C17	H13	178.9°	179.7°
N3	S	C19	C20	137.4°	90.0°
N3	S	C19	O4	119.9°	113.5°
N3	S	C19	O3	120.1°	113.5°
N3	S	O4	O3	125.1°	122.9°
S	N3	H10	H11	120.0°	180.0°
C10	C9	C8	C13	0.7°	0.3°
C10	C9	C8	BR	178.5°	179.9°
C10	C9	C8	O1	178.9°	180.0°
C9	C10	C11	H5	180.0°	179.9°
C19	C20	C21	H9	180.0°	180.0°
C19	C20	C21	CL2	179.4°	179.9°
C20	C19	S	O4	17.5°	23.5°
C20	C19	S	O3	102.4°	156.4°
C20	C19	C18	H12	179.1°	180.0°
S	C19	C20	C21	179.0°	180.0°
C19	S	O4	O3	116.0°	123.0°
S	C19	C20	H9	1.0°	0.0°
C19	S	N3	H10	180.0°	150.0°
C19	S	N3	H11	60.0°	30.0°
S	C19	C18	H12	1.4°	0.0°
CL2	C21	C20	H9	0.6°	0.1°
F	C13	C8	C9	179.8°	179.7°
F	C13	C8	O1	0.6°	0.0°
C13	C8	C9	O1	179.5°	179.7°
C13	C8	C9	BR	179.2°	179.8°
C13	C8	O1	C5	66.4°	90.0°
O4	S	N3	H10	61.6°	96.4°
O4	S	N3	H11	58.4°	83.6°
O3	S	N3	H10	63.6°	36.4°
O3	S	N3	H11	176.4°	143.6°
C9	C8	O1	C5	114.1°	90.3°
C8	C9	C10	H4	179.1°	179.9°
BR	C9	C8	O1	0.4°	0.1°
BR	C9	C10	H4	0.6°	0.1°
C8	O1	C5	C4	38.1°	0.0°
C8	O1	C5	C6	143.7°	179.7°
O1	C5	C4	C6	178.1°	179.7°
O1	C5	C4	C3	179.7°	180.0°
O1	C5	C6	C1	179.9°	179.7°
O1	C5	C6	H1	0.0°	0.3°
O1	C5	C4	H3	0.3°	0.3°
C5	C4	C3	H3	180.0°	179.7°
C5	C4	C3	CL1	178.5°	179.7°
C5	C4	C3	C2	1.2°	0.3°
C4	C5	C6	C1	1.7°	0.0°
C4	C5	C6	H1	178.3°	180.0°
C4	C3	CL1	C2	179.8°	179.9°
C3	C4	C5	C6	2.3°	0.3°
C4	C3	C2	C1	0.4°	0.1°
C4	C3	C2	H2	179.6°	180.0°
CL1	C3	C2	C1	179.8°	180.0°
CL1	C3	C2	H2	0.2°	0.1°
CL1	C3	C4	H3	1.5°	0.0°
C5	C6	C1	H1	180.0°	180.0°
C5	C6	C1	C2	0.1°	0.3°
C5	C6	C1	C7	179.3°	180.0°
C6	C5	C4	H3	177.7°	180.0°
C3	C2	C1	C6	1.0°	0.2°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C7	179.6°	179.9°
C2	C3	C4	H3	178.8°	180.0°
C6	C1	C2	C7	179.4°	179.7°
C6	C1	C7	N1	174.6°	63.9°
C6	C1	C2	H2	179.0°	179.7°
C2	C1	C7	N1	4.7°	116.5°
C2	C1	C6	H1	179.9°	179.7°
C7	C1	C6	H1	0.7°	0.1°
C7	C1	C2	H2	0.3°	0.0°
H4	C10	C11	H5	0.0°	0.0°
H12	C18	C17	H13	1.1°	0.1°

Release date:	2023-04-12
Definition date:	2021-12-29
Last modified:	2023-04-07
Release status:	REL
Processing site:	RCSB
Derived from:	7TAZ