95V

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O14	S9	doub	1.42Å	1.43Å
C19	C18	doub	1.38Å	1.38Å	Aromatic
C19	C10	sing	1.38Å	1.39Å	Aromatic
S9	O13	doub	1.42Å	1.43Å
S9	C10	sing	1.76Å	1.76Å
S9	N8	sing	1.66Å	1.63Å
C18	C17	sing	1.39Å	1.40Å	Aromatic
C10	C15	doub	1.38Å	1.38Å	Aromatic
C24	C20	doub	1.35Å	1.36Å	Aromatic
C24	S23	sing	1.76Å	1.72Å	Aromatic
C17	C20	sing	1.48Å	1.47Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C20	N21	sing	1.33Å	1.39Å	Aromatic
S23	C22	sing	1.71Å	1.74Å	Aromatic
N8	C7	sing	1.35Å	1.34Å
N21	C22	doub	1.29Å	1.30Å	Aromatic
C22	C25	sing	1.51Å	1.49Å
C7	O11	doub	1.22Å	1.23Å
C7	N6	sing	1.35Å	1.39Å
N6	C5	sing	1.39Å	1.38Å
C5	N4	doub	1.30Å	1.30Å	Aromatic
C5	S1	sing	1.71Å	1.73Å	Aromatic
N4	C3	sing	1.32Å	1.37Å	Aromatic
S1	C2	sing	1.76Å	1.72Å	Aromatic
C3	C2	doub	1.33Å	1.34Å	Aromatic
C2	BR12	sing	1.89Å	1.87Å
C3	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C18	H4	sing	1.08Å	1.08Å
C19	H5	sing	1.08Å	1.08Å
C24	H6	sing	1.08Å	1.08Å
C25	H7	sing	1.09Å	1.10Å
C25	H8	sing	1.09Å	1.10Å
C25	H9	sing	1.09Å	1.10Å
N6	H10	sing	0.97Å	1.00Å
N8	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O14	S9	O13	120.1°	123.1°
O14	S9	C10	108.6°	106.4°
O14	S9	N8	105.8°	106.4°
C18	C19	C10	119.3°	120.1°
C19	C18	C17	120.7°	119.9°
C19	C18	H4	119.6°	120.0°
C18	C19	H5	120.4°	120.0°
C19	C10	S9	119.9°	119.8°
C19	C10	C15	120.8°	120.3°
C10	C19	H5	120.3°	119.9°
O13	S9	C10	108.3°	106.4°
O13	S9	N8	106.0°	106.5°
C10	S9	N8	107.3°	107.2°
S9	C10	C15	119.2°	119.9°
S9	N8	C7	124.2°	120.0°
S9	N8	H11	117.9°	120.0°
C18	C17	C20	120.8°	120.1°
C18	C17	C16	118.8°	119.7°
C17	C18	H4	119.6°	120.1°
C10	C15	C16	119.4°	120.1°
C10	C15	H2	120.3°	120.0°
C20	C24	S23	110.6°	107.9°
C24	C20	C17	126.6°	123.0°
C24	C20	N21	114.2°	114.1°
C20	C24	H6	124.7°	126.1°
C24	S23	C22	89.4°	90.4°
S23	C24	H6	124.7°	126.0°
C20	C17	C16	120.4°	120.2°
C17	C20	N21	119.2°	122.9°
C17	C16	C15	120.9°	119.9°
C17	C16	H3	119.5°	120.1°
C16	C15	H2	120.3°	119.9°
C15	C16	H3	119.5°	120.0°
C20	N21	C22	111.8°	117.1°
S23	C22	N21	113.9°	110.5°
S23	C22	C25	122.4°	124.8°
N8	C7	O11	119.4°	120.0°
N8	C7	N6	116.8°	120.0°
C7	N8	H11	117.9°	120.0°
N21	C22	C25	123.7°	124.7°
C22	C25	H7	109.5°	109.5°
C22	C25	H8	109.5°	109.4°
C22	C25	H9	109.5°	109.5°
O11	C7	N6	123.8°	120.1°
C7	N6	C5	123.2°	120.0°
C7	N6	H10	118.4°	120.1°
N6	C5	N4	120.2°	124.9°
N6	C5	S1	123.8°	125.0°
C5	N6	H10	118.4°	119.9°
N4	C5	S1	115.9°	110.1°
C5	N4	C3	109.9°	116.9°
C5	S1	C2	87.4°	90.3°
N4	C3	C2	115.1°	114.5°
N4	C3	H1	122.5°	122.7°
S1	C2	C3	111.6°	108.1°
S1	C2	BR12	120.9°	125.9°
C3	C2	BR12	127.4°	126.0°
C2	C3	H1	122.5°	122.7°
H7	C25	H8	109.5°	109.5°
H7	C25	H9	109.4°	109.5°
H8	C25	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O14	S9	C10	C19	29.5°	156.2°
O14	S9	O13	C10	125.5°	122.9°
O14	S9	O13	N8	119.6°	123.0°
O14	S9	C10	N8	114.0°	113.5°
O14	S9	C10	C15	149.4°	23.6°
O14	S9	N8	C7	157.3°	178.6°
O14	S9	N8	H11	22.7°	1.5°
C18	C19	C10	H5	180.0°	180.0°
C18	C19	C10	S9	179.9°	179.7°
C19	C18	C17	H4	180.0°	180.0°
C18	C19	C10	C15	1.3°	0.0°
C19	C18	C17	C20	179.1°	179.9°
C19	C18	C17	C16	0.1°	0.0°
C19	C10	S9	O13	161.5°	23.3°
C19	C10	S9	C15	178.8°	179.7°
C19	C10	S9	N8	84.5°	90.3°
C10	C19	C18	C17	0.6°	0.0°
C19	C10	C15	C16	1.5°	0.0°
C19	C10	C15	H2	178.5°	180.0°
C10	C19	C18	H4	179.5°	180.0°
O13	S9	C10	N8	114.0°	113.6°
O13	S9	C10	C15	17.4°	156.4°
O13	S9	N8	C7	28.7°	48.5°
O13	S9	N8	H11	151.3°	131.4°
S9	C10	C15	C16	179.6°	179.7°
C10	S9	N8	C7	86.8°	65.1°
S9	C10	C15	H2	0.4°	0.2°
S9	C10	C19	H5	0.1°	0.3°
C10	S9	N8	H11	93.2°	115.0°
N8	S9	C10	C15	96.6°	90.0°
S9	N8	C7	H11	180.0°	179.9°
S9	N8	C7	O11	3.9°	0.0°
S9	N8	C7	N6	179.2°	180.0°
C18	C17	C20	C24	1.2°	0.2°
C18	C17	C20	C16	179.1°	179.9°
C18	C17	C16	C15	0.4°	0.0°
C18	C17	C20	N21	179.6°	180.0°
C18	C17	C16	H3	179.7°	179.9°
C17	C18	C19	H5	179.4°	180.0°
C10	C15	C16	C17	1.1°	0.0°
C10	C15	C16	H2	180.0°	180.0°
C10	C15	C16	H3	178.9°	179.9°
C15	C10	C19	H5	178.7°	180.0°
C20	C24	S23	H6	180.0°	180.0°
C24	C20	C17	N21	178.4°	179.8°
C24	C20	C17	C16	177.9°	179.7°
C20	C24	S23	C22	0.2°	0.1°
C24	C20	N21	C22	1.1°	0.2°
S23	C24	C20	C17	179.2°	180.0°
S23	C24	C20	N21	0.7°	0.2°
C24	S23	C22	N21	0.4°	0.0°
C24	S23	C22	C25	180.0°	179.9°
C20	C17	C16	C15	178.8°	179.9°
C17	C20	N21	C22	179.7°	180.0°
C20	C17	C16	H3	1.2°	0.0°
C20	C17	C18	H4	0.9°	0.1°
C17	C20	C24	H6	0.8°	0.0°
C17	C16	C15	H3	180.0°	179.9°
C16	C17	C20	N21	0.5°	0.0°
C17	C16	C15	H2	178.9°	180.0°
C16	C17	C18	H4	179.9°	180.0°
C20	N21	C22	S23	0.9°	0.1°
C20	N21	C22	C25	179.5°	180.0°
N21	C20	C24	H6	179.2°	179.8°
S23	C22	N21	C25	179.6°	179.9°
C22	S23	C24	H6	179.8°	179.9°
S23	C22	C25	H7	0.0°	90.1°
S23	C22	C25	H8	120.0°	29.8°
S23	C22	C25	H9	120.0°	149.9°
N8	C7	O11	N6	176.6°	180.0°
N8	C7	N6	C5	178.5°	180.0°
N8	C7	N6	H10	1.5°	0.0°
N21	C22	C25	H7	179.5°	90.0°
N21	C22	C25	H8	60.4°	150.1°
N21	C22	C25	H9	59.6°	30.0°
C22	C25	H7	H8	120.0°	119.9°
C22	C25	H7	H9	120.0°	120.1°
C22	C25	H8	H9	120.0°	120.0°
O11	C7	N6	C5	4.8°	0.0°
O11	C7	N6	H10	175.2°	180.0°
O11	C7	N8	H11	176.1°	180.0°
C7	N6	C5	H10	180.0°	180.0°
C7	N6	C5	N4	147.1°	180.0°
C7	N6	C5	S1	28.5°	0.3°
N6	C7	N8	H11	0.8°	0.1°
N6	C5	N4	S1	176.0°	179.7°
N6	C5	N4	C3	178.3°	179.7°
N6	C5	S1	C2	177.9°	179.7°
N4	C5	S1	C2	2.1°	0.0°
C5	N4	C3	C2	1.3°	0.0°
C5	N4	C3	H1	178.7°	179.9°
N4	C5	N6	H10	32.9°	0.0°
S1	C5	N4	C3	2.4°	0.0°
C5	S1	C2	C3	1.3°	0.0°
C5	S1	C2	BR12	178.8°	180.0°
S1	C5	N6	H10	151.5°	179.7°
N4	C3	C2	S1	0.3°	0.0°
N4	C3	C2	H1	180.0°	179.9°
N4	C3	C2	BR12	177.6°	180.0°
S1	C2	C3	BR12	177.3°	180.0°
S1	C2	C3	H1	179.7°	180.0°
BR12	C2	C3	H1	2.4°	0.0°
H2	C15	C16	H3	1.0°	0.1°
H4	C18	C19	H5	0.6°	0.0°
H7	C25	H8	H9	120.0°	120.0°

Release date:	2019-01-09
Definition date:	2017-04-03
Last modified:	2019-01-04
Release status:	REL
Processing site:	RCSB
Derived from:	5Q06