OQK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F3	C15	sing	1.40Å	1.32Å
F2	C15	sing	1.40Å	1.32Å
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C15	F1	sing	1.40Å	1.32Å
C15	C14	sing	1.51Å	1.49Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C14	C16	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.39Å	1.39Å	Aromatic
C7	C2	sing	1.41Å	1.40Å	Aromatic
C7	C8	sing	1.47Å	1.47Å
C12	C11	doub	1.40Å	1.39Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
N1	C8	doub	1.30Å	1.27Å
N1	N2	sing	1.40Å	1.41Å
C2	C1	sing	1.47Å	1.50Å
C11	C17	sing	1.40Å	1.39Å	Aromatic
C11	C10	sing	1.48Å	1.46Å
N2	C10	sing	1.38Å	1.36Å	Aromatic
N2	C9	sing	1.37Å	1.37Å	Aromatic
C10	N4	doub	1.31Å	1.31Å	Aromatic
C1	O1	doub	1.22Å	1.24Å
C1	O2	sing	1.35Å	1.25Å
C9	S1	sing	1.76Å	1.73Å
C9	N3	doub	1.31Å	1.30Å	Aromatic
N4	N3	sing	1.28Å	1.38Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
O2	H9	sing	0.97Å	0.95Å
C16	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
S1	H8	sing	1.41Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F3	C15	F2	107.4°	109.5°
F3	C15	F1	106.5°	109.5°
F3	C15	C14	112.8°	109.4°
F2	C15	F1	105.3°	109.5°
F2	C15	C14	111.9°	109.5°
C4	C5	C6	120.8°	120.5°
C5	C4	C3	119.5°	120.4°
C5	C4	H1	120.2°	119.8°
C4	C5	H2	119.6°	119.8°
C5	C6	C7	120.4°	120.0°
C6	C5	H2	119.6°	119.7°
C5	C6	H3	119.8°	120.0°
C4	C3	C2	120.3°	120.0°
C3	C4	H1	120.2°	119.8°
C4	C3	H7	119.9°	120.0°
F1	C15	C14	112.4°	109.5°
C15	C14	C13	119.2°	119.8°
C15	C14	C16	119.3°	119.9°
C6	C7	C2	118.5°	119.5°
C6	C7	C8	121.6°	120.3°
C7	C6	H3	119.8°	120.0°
C14	C13	C12	119.4°	120.1°
C13	C14	C16	121.4°	120.3°
C14	C13	H6	120.3°	119.9°
C13	C12	C11	119.9°	119.8°
C13	C12	H5	120.0°	120.0°
C12	C13	H6	120.3°	120.0°
C14	C16	C17	118.8°	120.1°
C14	C16	H10	120.6°	119.9°
C3	C2	C7	120.6°	119.5°
C3	C2	C1	119.0°	120.2°
C2	C3	H7	119.8°	120.0°
C2	C7	C8	119.9°	120.3°
C7	C2	C1	120.4°	120.2°
C7	C8	N1	123.8°	120.0°
C7	C8	H4	118.1°	120.0°
C12	C11	C17	119.9°	119.7°
C12	C11	C10	121.8°	120.1°
C11	C12	H5	120.1°	120.1°
C16	C17	C11	120.6°	119.9°
C17	C16	H10	120.6°	119.9°
C16	C17	H11	119.7°	120.0°
C8	N1	N2	117.9°	120.0°
N1	C8	H4	118.1°	120.0°
N1	N2	C10	131.0°	127.2°
N1	N2	C9	125.2°	127.2°
C2	C1	O1	117.2°	120.0°
C2	C1	O2	117.3°	120.0°
C17	C11	C10	118.3°	120.2°
C11	C17	H11	119.7°	120.1°
C11	C10	N2	126.5°	126.5°
C11	C10	N4	122.4°	126.5°
C10	N2	C9	103.7°	105.6°
N2	C10	N4	111.1°	107.0°
N2	C9	S1	123.7°	126.4°
N2	C9	N3	110.7°	107.2°
C10	N4	N3	106.7°	110.1°
O1	C1	O2	125.3°	120.0°
C1	O2	H9	109.5°	117.0°
S1	C9	N3	125.6°	126.4°
C9	S1	H8	102.0°	100.0°
C9	N3	N4	107.8°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F3	C15	F2	F1	113.2°	120.0°
F3	C15	F2	C14	124.3°	119.9°
F3	C15	F1	C14	124.0°	119.9°
F3	C15	C14	C13	118.4°	149.8°
F3	C15	C14	C16	64.0°	30.0°
F2	C15	F1	C14	122.1°	120.1°
F2	C15	C14	C13	2.9°	29.8°
F2	C15	C14	C16	174.7°	150.0°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	H1	180.0°	179.7°
C4	C5	C6	C7	0.3°	0.0°
C5	C4	C3	C2	0.3°	0.0°
C4	C5	C6	H3	179.7°	179.9°
C5	C4	C3	H7	179.7°	179.7°
C6	C5	C4	C3	0.1°	0.0°
C5	C6	C7	H3	180.0°	180.0°
C5	C6	C7	C2	0.7°	0.0°
C5	C6	C7	C8	179.6°	180.0°
C6	C5	C4	H1	179.9°	179.7°
C4	C3	C2	H7	180.0°	179.7°
C4	C3	C2	C7	0.7°	0.0°
C4	C3	C2	C1	178.9°	180.0°
C3	C4	C5	H2	179.9°	180.0°
F1	C15	C14	C13	121.2°	90.3°
F1	C15	C14	C16	56.4°	89.9°
C15	C14	C13	C16	177.6°	179.8°
C15	C14	C13	C12	177.5°	179.7°
C15	C14	C16	C17	178.3°	179.7°
C15	C14	C13	H6	2.5°	0.2°
C15	C14	C16	H10	1.7°	0.2°
C6	C7	C2	C3	0.9°	0.0°
C6	C7	C2	C8	179.8°	179.9°
C6	C7	C8	N1	13.0°	5.7°
C6	C7	C2	C1	179.0°	180.0°
C7	C6	C5	H2	179.7°	180.0°
C6	C7	C8	H4	167.0°	174.3°
C14	C13	C12	H6	180.0°	179.9°
C14	C13	C12	C11	1.2°	0.1°
C13	C14	C16	C17	0.7°	0.1°
C14	C13	C12	H5	178.8°	179.9°
C13	C14	C16	H10	179.2°	180.0°
C12	C13	C14	C16	0.1°	0.1°
C13	C12	C11	H5	180.0°	180.0°
C13	C12	C11	C17	1.5°	0.0°
C13	C12	C11	C10	179.6°	180.0°
C14	C16	C17	H10	180.0°	179.9°
C14	C16	C17	C11	0.4°	0.1°
C16	C14	C13	H6	179.9°	180.0°
C14	C16	C17	H11	179.6°	179.9°
C3	C2	C7	C1	178.2°	180.0°
C3	C2	C7	C8	179.4°	180.0°
C3	C2	C1	O1	113.7°	174.0°
C3	C2	C1	O2	70.3°	6.0°
C2	C3	C4	H1	179.7°	179.7°
C2	C7	C8	N1	167.3°	174.3°
C7	C2	C1	O1	68.1°	6.0°
C7	C2	C1	O2	107.9°	174.0°
C2	C7	C6	H3	179.3°	180.0°
C2	C7	C8	H4	12.7°	5.6°
C7	C2	C3	H7	179.3°	179.7°
C7	C8	N1	H4	180.0°	180.0°
C7	C8	N1	N2	163.5°	180.0°
C8	C7	C2	C1	1.2°	0.1°
C8	C7	C6	H3	0.4°	0.1°
C12	C11	C17	C16	0.7°	0.0°
C12	C11	C17	C10	178.2°	180.0°
C12	C11	C10	N2	22.6°	14.9°
C12	C11	C10	N4	156.2°	165.0°
C11	C12	C13	H6	178.8°	180.0°
C12	C11	C17	H11	179.3°	180.0°
C16	C17	C11	H11	180.0°	180.0°
C16	C17	C11	C10	178.9°	180.0°
C8	N1	N2	C10	117.6°	90.0°
C8	N1	N2	C9	65.5°	90.0°
N1	N2	C10	C11	2.1°	0.1°
N1	N2	C10	C9	177.4°	179.9°
N1	N2	C10	N4	179.0°	179.8°
N1	N2	C9	S1	2.6°	0.0°
N1	N2	C9	N3	179.5°	179.8°
N2	N1	C8	H4	16.5°	0.0°
C2	C1	O1	O2	175.6°	180.0°
C1	C2	C3	H7	1.1°	0.3°
C2	C1	O2	H9	175.7°	180.0°
C17	C11	C10	N2	159.3°	165.1°
C17	C11	C10	N4	21.9°	15.0°
C17	C11	C12	H5	178.5°	180.0°
C11	C17	C16	H10	179.6°	180.0°
C11	C10	N2	N4	179.0°	179.9°
C11	C10	N2	C9	179.4°	179.9°
C11	C10	N4	N3	179.8°	180.0°
C10	C11	C12	H5	0.4°	0.0°
C10	C11	C17	H11	1.1°	0.0°
C10	N2	C9	S1	179.8°	180.0°
C10	N2	C9	N3	1.9°	0.3°
N2	C10	N4	N3	0.8°	0.1°
C9	N2	C10	N4	1.6°	0.2°
N2	C9	S1	N3	177.6°	179.7°
N2	C9	N3	N4	1.5°	0.2°
N2	C9	S1	H8	177.6°	89.7°
C10	N4	N3	C9	0.4°	0.1°
O1	C1	O2	H9	0.0°	0.0°
S1	C9	N3	N4	179.4°	180.0°
N3	C9	S1	H8	0.0°	90.0°
H1	C4	C5	H2	0.1°	0.3°
H1	C4	C3	H7	0.3°	0.0°
H2	C5	C6	H3	0.3°	0.0°
H5	C12	C13	H6	1.2°	0.1°
H10	C16	C17	H11	0.4°	0.0°

Release date:	2023-12-27
Definition date:	2022-09-18
Last modified:	2023-12-22
Release status:	REL
Processing site:	PDBE
Derived from:	8B20