4CJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C16	sing	1.35Å	1.34Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.39Å	Aromatic
C17	C12	doub	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.40Å	Aromatic
C12	N3	sing	1.40Å	1.44Å
N3	C11	sing	1.39Å	1.41Å
S1	C11	sing	1.76Å	1.72Å	Aromatic
S1	C10	sing	1.76Å	1.76Å	Aromatic
C11	N2	doub	1.30Å	1.38Å	Aromatic
C10	C9	doub	1.34Å	1.37Å	Aromatic
N2	C9	sing	1.33Å	1.43Å	Aromatic
C9	C3	sing	1.48Å	1.47Å
C3	C2	doub	1.39Å	1.41Å	Aromatic
C3	C4	sing	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C1	C6	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.40Å	Aromatic
C6	N1	sing	1.40Å	1.45Å
N1	C7	sing	1.35Å	1.42Å
O1	C7	doub	1.21Å	1.24Å
C7	C8	sing	1.51Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
C1	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C16	C15	118.5°	120.0°
F1	C16	C17	118.8°	120.0°
C16	C15	C14	118.9°	120.2°
C15	C16	C17	122.8°	120.0°
C16	C15	H10	120.6°	119.9°
C15	C14	C13	119.9°	120.1°
C14	C15	H10	120.5°	119.9°
C15	C14	H13	120.1°	120.0°
C16	C17	C12	117.5°	119.9°
C16	C17	H11	121.3°	120.0°
C14	C13	C12	120.0°	120.0°
C14	C13	H9	120.0°	120.0°
C13	C14	H13	120.0°	119.9°
C17	C12	C13	121.0°	119.9°
C17	C12	N3	119.0°	120.0°
C12	C17	H11	121.3°	120.1°
C13	C12	N3	120.0°	120.1°
C12	C13	H9	120.0°	120.0°
C12	N3	C11	128.1°	120.0°
C12	N3	H2	116.0°	120.0°
N3	C11	S1	129.5°	125.3°
N3	C11	N2	118.6°	125.4°
C11	N3	H2	115.9°	120.0°
C11	S1	C10	89.9°	90.0°
S1	C11	N2	111.9°	109.4°
S1	C10	C9	114.2°	108.3°
S1	C10	H8	122.9°	125.9°
C11	N2	C9	114.4°	117.0°
C10	C9	N2	109.5°	115.4°
C10	C9	C3	129.3°	122.3°
C9	C10	H8	122.9°	125.9°
N2	C9	C3	118.6°	122.3°
C9	C3	C2	120.6°	120.0°
C9	C3	C4	120.9°	120.0°
C2	C3	C4	118.5°	119.9°
C3	C2	C1	121.2°	119.9°
C3	C2	H14	119.4°	120.1°
C3	C4	C5	120.7°	119.9°
C3	C4	H3	119.6°	120.0°
C2	C1	C6	119.5°	120.1°
C2	C1	H12	120.3°	119.9°
C1	C2	H14	119.4°	120.0°
C4	C5	C6	119.9°	120.1°
C5	C4	H3	119.7°	120.0°
C4	C5	H4	120.0°	120.0°
C1	C6	C5	120.3°	120.1°
C1	C6	N1	116.5°	120.0°
C6	C1	H12	120.2°	120.0°
C5	C6	N1	123.2°	119.9°
C6	C5	H4	120.1°	119.9°
C6	N1	C7	127.7°	120.0°
C6	N1	H1	116.1°	120.0°
N1	C7	O1	122.5°	120.0°
N1	C7	C8	114.3°	120.0°
C7	N1	H1	116.1°	120.0°
O1	C7	C8	123.1°	120.0°
C7	C8	H5	109.5°	109.4°
C7	C8	H6	109.4°	109.5°
C7	C8	H7	109.5°	109.5°
H5	C8	H6	109.5°	109.4°
H5	C8	H7	109.5°	109.5°
H6	C8	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C16	C15	C17	180.0°	179.8°
F1	C16	C15	C14	180.0°	180.0°
F1	C16	C17	C12	179.7°	179.8°
F1	C16	C15	H10	0.0°	0.2°
F1	C16	C17	H11	0.3°	0.2°
C16	C15	C14	H10	180.0°	179.8°
C16	C15	C14	C13	0.1°	0.0°
C15	C16	C17	C12	0.3°	0.4°
C15	C16	C17	H11	179.7°	179.9°
C16	C15	C14	H13	179.9°	180.0°
C14	C15	C16	C17	0.0°	0.2°
C15	C14	C13	H13	180.0°	180.0°
C15	C14	C13	C12	0.2°	0.0°
C15	C14	C13	H9	179.8°	179.7°
C16	C17	C12	H11	180.0°	179.6°
C16	C17	C12	C13	0.6°	0.4°
C16	C17	C12	N3	179.4°	179.5°
C17	C16	C15	H10	180.0°	180.0°
C14	C13	C12	C17	0.5°	0.2°
C14	C13	C12	H9	180.0°	179.7°
C14	C13	C12	N3	179.4°	179.7°
C13	C14	C15	H10	180.0°	179.8°
C17	C12	C13	N3	178.9°	180.0°
C17	C12	N3	C11	56.1°	144.7°
C17	C12	N3	H2	123.9°	35.4°
C17	C12	C13	H9	179.5°	179.9°
C13	C12	N3	C11	125.0°	35.2°
C13	C12	N3	H2	55.0°	144.6°
C13	C12	C17	H11	179.5°	179.9°
C12	C13	C14	H13	179.8°	180.0°
C12	N3	C11	H2	180.0°	179.9°
C12	N3	C11	S1	20.5°	6.1°
C12	N3	C11	N2	157.9°	174.3°
N3	C12	C13	H9	0.6°	0.0°
N3	C12	C17	H11	0.6°	0.1°
N3	C11	S1	N2	178.5°	179.7°
N3	C11	S1	C10	178.0°	180.0°
N3	C11	N2	C9	179.8°	180.0°
C11	S1	C10	C9	2.1°	0.3°
S1	C11	N2	C9	1.1°	0.3°
S1	C11	N3	H2	159.5°	174.0°
C11	S1	C10	H8	177.9°	179.9°
C10	S1	C11	N2	0.5°	0.3°
S1	C10	C9	H8	180.0°	179.8°
S1	C10	C9	N2	3.0°	0.2°
S1	C10	C9	C3	164.0°	179.7°
C11	N2	C9	C10	2.6°	0.0°
C11	N2	C9	C3	166.0°	180.0°
N2	C11	N3	H2	22.1°	5.6°
C10	C9	N2	C3	163.4°	180.0°
C10	C9	C3	C2	151.9°	180.0°
C10	C9	C3	C4	27.2°	0.5°
N2	C9	C3	C2	7.7°	0.1°
N2	C9	C3	C4	173.2°	179.5°
N2	C9	C10	H8	177.0°	180.0°
C9	C3	C2	C4	179.1°	179.4°
C9	C3	C2	C1	179.5°	180.0°
C9	C3	C4	C5	179.5°	180.0°
C9	C3	C4	H3	0.5°	0.2°
C3	C9	C10	H8	16.0°	0.0°
C9	C3	C2	H14	0.5°	0.3°
C3	C2	C1	H14	180.0°	179.6°
C2	C3	C4	C5	0.4°	0.5°
C3	C2	C1	C6	0.2°	0.3°
C2	C3	C4	H3	179.7°	179.7°
C3	C2	C1	H12	179.8°	179.7°
C4	C3	C2	C1	0.4°	0.6°
C3	C4	C5	H3	180.0°	179.8°
C3	C4	C5	C6	0.1°	0.2°
C3	C4	C5	H4	179.9°	179.7°
C4	C3	C2	H14	179.6°	179.8°
C2	C1	C6	H12	180.0°	179.9°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	N1	179.9°	179.9°
C4	C5	C6	C1	0.1°	0.1°
C4	C5	C6	H4	180.0°	179.9°
C4	C5	C6	N1	179.9°	180.0°
C1	C6	C5	N1	179.8°	179.9°
C1	C6	N1	C7	151.8°	33.4°
C1	C6	N1	H1	28.1°	146.4°
C1	C6	C5	H4	179.9°	180.0°
C6	C1	C2	H14	179.8°	180.0°
C5	C6	N1	C7	28.3°	146.7°
C5	C6	N1	H1	151.7°	33.6°
C6	C5	C4	H3	179.9°	180.0°
C5	C6	C1	H12	179.9°	179.9°
C6	N1	C7	H1	180.0°	179.7°
C6	N1	C7	O1	0.4°	5.0°
C6	N1	C7	C8	179.9°	175.0°
N1	C6	C5	H4	0.1°	0.1°
N1	C6	C1	H12	0.1°	0.0°
N1	C7	O1	C8	179.7°	180.0°
N1	C7	C8	H5	179.7°	0.0°
N1	C7	C8	H6	59.7°	119.9°
N1	C7	C8	H7	60.3°	120.0°
O1	C7	N1	H1	179.6°	175.3°
O1	C7	C8	H5	0.0°	180.0°
O1	C7	C8	H6	120.0°	60.1°
O1	C7	C8	H7	120.0°	60.0°
C8	C7	N1	H1	0.1°	4.7°
C7	C8	H5	H6	120.0°	119.9°
C7	C8	H5	H7	120.0°	120.0°
C7	C8	H6	H7	120.0°	120.0°
H3	C4	C5	H4	0.1°	0.1°
H5	C8	H6	H7	120.0°	120.1°
H9	C13	C14	H13	0.2°	0.3°
H10	C15	C14	H13	0.1°	0.2°
H12	C1	C2	H14	0.2°	0.1°

Release date:	2022-04-27
Definition date:	2021-07-08
Last modified:	2022-04-22
Release status:	REL
Processing site:	RCSB
Derived from:	5SB5