BBJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F7	C3	sing	1.35Å	1.34Å
C4	C3	doub	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.39Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.40Å	Aromatic
C2	BR8	sing	1.89Å	1.87Å
C2	C1	doub	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.39Å	1.38Å	Aromatic
C6	N9	sing	1.40Å	1.39Å
N9	C10	sing	1.39Å	1.27Å
O12	N11	sing	1.42Å	1.39Å
C10	N11	doub	1.30Å	1.32Å
C10	C13	sing	1.48Å	1.51Å
C13	N17	doub	1.31Å	1.35Å	Aromatic
C13	C14	sing	1.48Å	1.50Å	Aromatic
N17	O16	sing	1.21Å	1.35Å	Aromatic
C14	N18	sing	1.39Å	1.36Å
C14	N15	doub	1.31Å	1.34Å	Aromatic
N18	C19	sing	1.46Å	1.45Å
O16	N15	sing	1.21Å	1.34Å	Aromatic
C19	C20	sing	1.53Å	1.53Å
C20	N21	sing	1.47Å	1.48Å
N21	S22	sing	1.66Å	1.63Å
O24	S22	doub	1.42Å	1.44Å
S22	N25	sing	1.66Å	1.61Å
S22	O23	doub	1.42Å	1.44Å
C5	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.08Å	1.08Å
O12	H5	sing	0.97Å	0.95Å
N18	H6	sing	0.97Å	1.00Å
C19	H7	sing	1.09Å	1.10Å
C19	H8	sing	1.09Å	1.10Å
C20	H9	sing	1.09Å	1.10Å
C20	H10	sing	1.09Å	1.10Å
N21	H11	sing	0.97Å	1.00Å
N25	H12	sing	0.97Å	1.00Å
N25	H13	sing	0.97Å	1.00Å
N9	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F7	C3	C4	121.9°	120.0°
F7	C3	C2	118.2°	119.9°
C3	C4	C5	119.4°	120.0°
C4	C3	C2	119.9°	120.1°
C3	C4	H2	120.3°	120.0°
C4	C5	C6	119.7°	119.9°
C4	C5	H1	120.1°	120.0°
C5	C4	H2	120.3°	120.0°
C3	C2	BR8	121.1°	120.0°
C3	C2	C1	121.0°	120.0°
C5	C6	C1	120.0°	119.9°
C5	C6	N9	120.6°	120.0°
C6	C5	H1	120.1°	120.1°
BR8	C2	C1	118.0°	120.0°
C2	C1	C6	120.0°	119.9°
C2	C1	H3	120.0°	120.1°
C1	C6	N9	119.4°	120.0°
C6	C1	H3	120.0°	120.0°
C6	N9	C10	132.0°	120.0°
C6	N9	H14	114.0°	120.0°
N9	C10	N11	113.4°	120.0°
N9	C10	C13	128.1°	120.0°
C10	N9	H14	114.0°	120.1°
O12	N11	C10	121.4°	120.0°
N11	O12	H5	109.5°	114.0°
N11	C10	C13	118.5°	120.0°
C10	C13	N17	130.5°	128.8°
C10	C13	C14	126.0°	128.7°
N17	C13	C14	103.5°	102.5°
C13	N17	O16	105.9°	109.4°
C13	C14	N18	126.5°	128.8°
C13	C14	N15	111.1°	102.5°
N17	O16	N15	118.0°	116.1°
N18	C14	N15	122.2°	128.7°
C14	N18	C19	122.6°	120.0°
C14	N18	H6	106.0°	120.0°
C14	N15	O16	101.5°	109.5°
N18	C19	C20	116.5°	109.5°
C19	N18	H6	106.1°	120.0°
N18	C19	H7	107.7°	109.4°
N18	C19	H8	107.7°	109.5°
C19	C20	N21	109.9°	109.5°
C20	C19	H7	107.7°	109.4°
C20	C19	H8	107.7°	109.5°
C19	C20	H9	109.4°	109.5°
C19	C20	H10	109.4°	109.5°
C20	N21	S22	115.8°	120.0°
N21	C20	H9	109.4°	109.4°
N21	C20	H10	109.3°	109.4°
C20	N21	H11	107.9°	120.0°
N21	S22	O24	113.0°	106.4°
N21	S22	N25	109.3°	107.2°
N21	S22	O23	108.7°	106.4°
S22	N21	H11	107.9°	120.0°
O24	S22	N25	108.7°	106.4°
O24	S22	O23	108.2°	123.2°
N25	S22	O23	108.9°	106.4°
S22	N25	H12	109.5°	120.0°
S22	N25	H13	109.5°	120.0°
H7	C19	H8	109.4°	109.5°
H9	C20	H10	109.5°	109.5°
H12	N25	H13	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F7	C3	C4	C2	179.6°	179.9°
F7	C3	C4	C5	179.9°	180.0°
F7	C3	C2	BR8	0.7°	0.2°
F7	C3	C2	C1	179.5°	179.8°
F7	C3	C4	H2	0.1°	0.1°
C3	C4	C5	H2	180.0°	179.9°
C3	C4	C5	C6	1.6°	0.1°
C4	C3	C2	BR8	179.7°	179.8°
C4	C3	C2	C1	0.1°	0.3°
C3	C4	C5	H1	178.4°	179.8°
C5	C4	C3	C2	0.3°	0.1°
C4	C5	C6	H1	180.0°	179.7°
C4	C5	C6	C1	2.6°	0.3°
C4	C5	C6	N9	179.3°	179.7°
C3	C2	BR8	C1	179.8°	179.5°
C3	C2	C1	C6	0.8°	0.5°
C2	C3	C4	H2	179.7°	180.0°
C3	C2	C1	H3	179.3°	179.5°
C5	C6	C1	C2	2.1°	0.5°
C5	C6	C1	N9	176.8°	180.0°
C5	C6	N9	C10	131.5°	152.4°
C6	C5	C4	H2	178.4°	180.0°
C5	C6	C1	H3	177.9°	179.5°
C5	C6	N9	H14	48.5°	27.5°
BR8	C2	C1	C6	179.4°	180.0°
BR8	C2	C1	H3	0.6°	0.0°
C2	C1	C6	H3	180.0°	180.0°
C2	C1	C6	N9	178.9°	179.5°
C1	C6	N9	C10	51.8°	27.6°
C1	C6	C5	H1	177.4°	180.0°
C1	C6	N9	H14	128.2°	152.5°
C6	N9	C10	H14	180.0°	179.9°
C6	N9	C10	N11	178.3°	152.3°
C6	N9	C10	C13	3.9°	27.6°
N9	C6	C5	H1	0.7°	0.0°
N9	C6	C1	H3	1.1°	0.5°
N9	C10	N11	O12	4.4°	5.2°
N9	C10	N11	C13	178.0°	179.9°
N9	C10	C13	N17	33.7°	4.6°
N9	C10	C13	C14	147.4°	175.4°
O12	N11	C10	C13	177.5°	174.7°
N11	C10	C13	N17	144.0°	175.4°
N11	C10	C13	C14	34.9°	4.7°
C10	N11	O12	H5	180.0°	175.0°
N11	C10	N9	H14	1.7°	27.8°
C10	C13	N17	C14	179.1°	180.0°
C10	C13	N17	O16	178.9°	180.0°
C10	C13	C14	N18	2.6°	0.0°
C10	C13	C14	N15	178.4°	180.0°
C13	C10	N9	H14	176.1°	152.3°
N17	C13	C14	N18	176.6°	180.0°
N17	C13	C14	N15	0.8°	0.0°
C13	N17	O16	N15	0.5°	0.0°
C14	C13	N17	O16	0.2°	0.0°
C13	C14	N18	N15	175.4°	180.0°
C13	C14	N18	C19	162.0°	180.0°
C13	C14	N15	O16	1.0°	0.0°
C13	C14	N18	H6	76.2°	0.0°
N17	O16	N15	C14	1.0°	0.0°
C14	N18	C19	H6	121.8°	180.0°
N18	C14	N15	O16	177.0°	180.0°
C14	N18	C19	C20	76.0°	180.0°
C14	N18	C19	H7	163.0°	60.0°
C14	N18	C19	H8	45.1°	60.0°
N15	C14	N18	C19	13.4°	0.0°
N15	C14	N18	H6	108.4°	180.0°
N18	C19	C20	H7	121.0°	120.0°
N18	C19	C20	H8	121.0°	120.0°
N18	C19	C20	N21	174.8°	180.0°
N18	C19	H7	H8	116.8°	120.0°
N18	C19	C20	H9	65.1°	60.1°
N18	C19	C20	H10	54.7°	60.0°
C19	C20	N21	H9	120.1°	120.0°
C19	C20	N21	H10	120.1°	120.1°
C19	C20	N21	S22	72.5°	165.0°
C20	C19	N18	H6	45.8°	0.1°
C20	C19	H7	H8	116.8°	120.0°
C19	C20	H9	H10	119.8°	120.1°
C19	C20	N21	H11	166.6°	15.1°
C20	N21	S22	H11	120.9°	180.0°
C20	N21	S22	O24	11.4°	48.6°
C20	N21	S22	N25	109.8°	65.0°
C20	N21	S22	O23	131.5°	178.5°
N21	C20	C19	H7	53.7°	60.1°
N21	C20	C19	H8	64.2°	59.9°
N21	C20	H9	H10	119.8°	119.9°
N21	S22	O24	N25	121.5°	114.1°
N21	S22	O24	O23	120.4°	122.9°
N21	S22	N25	O23	118.6°	113.5°
S22	N21	C20	H9	47.6°	45.0°
S22	N21	C20	H10	167.5°	74.9°
N21	S22	N25	H12	180.0°	0.0°
N21	S22	N25	H13	60.0°	180.0°
O24	S22	N25	O23	117.7°	133.0°
O24	S22	N21	H11	109.5°	131.5°
O24	S22	N25	H12	56.3°	113.5°
O24	S22	N25	H13	176.3°	66.5°
N25	S22	N21	H11	129.3°	115.0°
S22	N25	H12	H13	120.0°	180.0°
O23	S22	N21	H11	10.6°	1.5°
O23	S22	N25	H12	61.4°	113.5°
O23	S22	N25	H13	58.6°	66.4°
H1	C5	C4	H2	1.6°	0.4°
H6	N18	C19	H7	75.2°	120.0°
H6	N18	C19	H8	166.9°	120.0°
H7	C19	C20	H9	173.8°	180.0°
H7	C19	C20	H10	66.3°	60.0°
H8	C19	C20	H9	55.9°	60.0°
H8	C19	C20	H10	175.7°	180.0°
H9	C20	N21	H11	73.3°	135.0°
H10	C20	N21	H11	46.6°	105.0°

Release date:	2017-12-06
Definition date:	2017-08-07
Last modified:	2017-12-01
Release status:	REL
Processing site:	RCSB
Derived from:	5WN8