NQK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C5	sing	1.74Å	1.73Å
N1	C5	doub	1.32Å	1.32Å	Aromatic
N1	C4	sing	1.32Å	1.33Å	Aromatic
C5	C1	sing	1.40Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C1	C	sing	1.43Å	1.43Å
C1	C2	doub	1.41Å	1.40Å	Aromatic
C	N	trip	1.14Å	1.14Å
C3	C2	sing	1.39Å	1.39Å	Aromatic
C2	N2	sing	1.39Å	1.38Å
N2	C6	sing	1.40Å	1.40Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C6	C12	sing	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.39Å	1.38Å	Aromatic
C8	C9	doub	1.39Å	1.38Å	Aromatic
C11	C9	sing	1.40Å	1.39Å	Aromatic
C11	N4	sing	1.39Å	1.39Å
C9	N3	sing	1.40Å	1.39Å
N4	C13	sing	1.46Å	1.46Å
N4	C10	sing	1.35Å	1.39Å
N3	C10	sing	1.35Å	1.39Å
N3	C14	sing	1.46Å	1.46Å
C10	O	doub	1.22Å	1.21Å
C4	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.08Å	1.08Å
N2	H9	sing	0.97Å	1.00Å
C8	H10	sing	1.08Å	1.08Å
C3	H11	sing	1.08Å	1.08Å
C7	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C5	N1	116.4°	119.7°
CL	C5	C1	118.6°	119.7°
C5	N1	C4	116.8°	122.1°
N1	C5	C1	125.0°	120.6°
N1	C4	C3	123.9°	121.3°
N1	C4	H1	118.0°	119.4°
C5	C1	C	122.8°	120.7°
C5	C1	C2	117.2°	118.7°
C4	C3	C2	118.6°	119.3°
C3	C4	H1	118.0°	119.4°
C4	C3	H11	120.8°	120.4°
C	C1	C2	120.0°	120.7°
C1	C	N	177.3°	179.9°
C1	C2	C3	118.5°	118.1°
C1	C2	N2	120.6°	120.9°
C3	C2	N2	120.9°	121.0°
C2	C3	H11	120.7°	120.3°
C2	N2	C6	124.2°	120.0°
C2	N2	H9	117.9°	120.1°
N2	C6	C7	119.9°	119.9°
N2	C6	C12	119.2°	120.0°
C6	N2	H9	117.9°	120.0°
C7	C6	C12	120.8°	120.1°
C6	C7	C8	120.9°	120.2°
C6	C7	H12	119.6°	119.9°
C6	C12	C11	117.8°	119.8°
C6	C12	H8	121.1°	120.1°
C7	C8	C9	118.4°	120.0°
C7	C8	H10	120.8°	120.0°
C8	C7	H12	119.5°	119.9°
C12	C11	C9	121.6°	119.9°
C12	C11	N4	131.3°	133.2°
C11	C12	H8	121.1°	120.1°
C8	C9	C11	120.6°	120.0°
C8	C9	N3	131.7°	133.2°
C9	C8	H10	120.8°	120.1°
C9	C11	N4	107.1°	106.9°
C11	C9	N3	107.7°	106.8°
C11	N4	C13	124.4°	125.8°
C11	N4	C10	109.8°	108.4°
C9	N3	C10	109.3°	108.3°
C9	N3	C14	124.8°	125.8°
C13	N4	C10	125.8°	125.8°
N4	C13	H5	109.5°	109.4°
N4	C13	H6	109.5°	109.5°
N4	C13	H7	109.5°	109.5°
N4	C10	N3	106.1°	109.7°
N4	C10	O	126.8°	125.1°
C10	N3	C14	125.8°	125.9°
N3	C10	O	127.1°	125.1°
N3	C14	H2	109.5°	109.5°
N3	C14	H3	109.5°	109.5°
N3	C14	H4	109.5°	109.4°
H2	C14	H3	109.4°	109.5°
H2	C14	H4	109.5°	109.5°
H3	C14	H4	109.5°	109.5°
H5	C13	H6	109.5°	109.4°
H5	C13	H7	109.5°	109.5°
H6	C13	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C5	N1	C1	178.6°	179.9°
CL	C5	N1	C4	178.1°	180.0°
CL	C5	C1	C	3.9°	0.0°
CL	C5	C1	C2	177.3°	180.0°
C5	N1	C4	C3	0.2°	0.0°
N1	C5	C1	C	177.5°	180.0°
N1	C5	C1	C2	1.3°	0.0°
C5	N1	C4	H1	179.8°	180.0°
C4	N1	C5	C1	0.5°	0.1°
N1	C4	C3	H1	180.0°	180.0°
N1	C4	C3	C2	0.1°	0.1°
N1	C4	C3	H11	179.9°	180.0°
C5	C1	C	C2	178.7°	180.0°
C5	C1	C	N	3.6°	138.6°
C5	C1	C2	C3	1.3°	0.0°
C5	C1	C2	N2	178.6°	180.0°
C4	C3	C2	C1	0.6°	0.1°
C4	C3	C2	H11	180.0°	179.9°
C4	C3	C2	N2	179.2°	179.9°
C	C1	C2	C3	177.5°	180.0°
C	C1	C2	N2	2.6°	0.0°
C2	C1	C	N	177.7°	41.4°
C1	C2	C3	N2	179.8°	180.0°
C1	C2	N2	C6	178.7°	172.5°
C1	C2	N2	H9	1.3°	7.5°
C1	C2	C3	H11	179.3°	180.0°
C3	C2	N2	C6	1.5°	7.5°
C2	C3	C4	H1	179.9°	180.0°
C3	C2	N2	H9	178.5°	172.5°
C2	N2	C6	H9	180.0°	180.0°
C2	N2	C6	C7	58.1°	138.4°
C2	N2	C6	C12	118.5°	41.6°
N2	C2	C3	H11	0.8°	0.0°
N2	C6	C7	C12	176.5°	179.9°
N2	C6	C7	C8	175.8°	180.0°
N2	C6	C12	C11	175.7°	180.0°
N2	C6	C12	H8	4.3°	0.0°
N2	C6	C7	H12	4.2°	0.1°
C6	C7	C8	H12	180.0°	179.9°
C7	C6	C12	C11	0.8°	0.1°
C6	C7	C8	C9	0.3°	0.1°
C7	C6	C12	H8	179.2°	180.0°
C7	C6	N2	H9	121.9°	41.6°
C6	C7	C8	H10	179.7°	180.0°
C12	C6	C7	C8	0.7°	0.1°
C6	C12	C11	H8	180.0°	180.0°
C6	C12	C11	C9	0.6°	0.0°
C6	C12	C11	N4	177.8°	180.0°
C12	C6	N2	H9	61.5°	138.4°
C12	C6	C7	H12	179.3°	180.0°
C7	C8	C9	H10	180.0°	179.9°
C7	C8	C9	C11	0.0°	0.1°
C7	C8	C9	N3	178.6°	179.6°
C12	C11	C9	C8	0.2°	0.0°
C12	C11	C9	N4	178.8°	180.0°
C12	C11	C9	N3	179.1°	179.7°
C12	C11	N4	C13	0.5°	0.0°
C12	C11	N4	C10	178.7°	179.6°
C8	C9	C11	N3	178.9°	179.8°
C8	C9	C11	N4	178.6°	180.0°
C8	C9	N3	C10	178.3°	179.7°
C8	C9	N3	C14	6.3°	0.1°
C9	C8	C7	H12	179.7°	180.0°
C9	C11	N4	C13	179.1°	180.0°
C9	C11	N4	C10	0.1°	0.4°
C11	C9	N3	C10	0.4°	0.0°
C11	C9	N3	C14	175.0°	179.8°
C9	C11	C12	H8	179.4°	180.0°
C11	C9	C8	H10	180.0°	180.0°
N4	C11	C9	N3	0.3°	0.2°
C11	N4	C13	C10	179.0°	179.5°
C11	N4	C10	N3	0.1°	0.4°
C11	N4	C10	O	178.8°	179.6°
C11	N4	C13	H5	180.0°	179.5°
C11	N4	C13	H6	60.0°	59.5°
C11	N4	C13	H7	60.0°	60.5°
N4	C11	C12	H8	2.2°	0.0°
C9	N3	C10	N4	0.3°	0.3°
C9	N3	C10	C14	175.4°	179.8°
C9	N3	C10	O	178.6°	179.8°
C9	N3	C14	H2	180.0°	179.7°
C9	N3	C14	H3	60.0°	60.2°
C9	N3	C14	H4	60.0°	59.8°
N3	C9	C8	H10	1.4°	0.3°
C13	N4	C10	N3	179.3°	180.0°
C13	N4	C10	O	0.4°	0.0°
N4	C13	H5	H6	120.0°	120.0°
N4	C13	H5	H7	120.0°	120.0°
N4	C13	H6	H7	120.0°	120.0°
N4	C10	N3	O	178.9°	180.0°
N4	C10	N3	C14	175.1°	180.0°
C10	N4	C13	H5	1.0°	0.0°
C10	N4	C13	H6	119.0°	120.0°
C10	N4	C13	H7	121.0°	120.0°
C10	N3	C14	H2	5.3°	0.0°
C10	N3	C14	H3	114.7°	120.0°
C10	N3	C14	H4	125.3°	120.0°
C14	N3	C10	O	6.0°	0.0°
N3	C14	H2	H3	120.0°	120.1°
N3	C14	H2	H4	120.0°	120.0°
N3	C14	H3	H4	120.0°	120.0°
H1	C4	C3	H11	0.1°	0.1°
H2	C14	H3	H4	120.0°	120.0°
H5	C13	H6	H7	120.0°	120.0°
H10	C8	C7	H12	0.3°	0.1°

Release date:	2020-04-22
Definition date:	2019-12-11
Last modified:	2020-04-17
Release status:	REL
Processing site:	PDBE
Derived from:	6TOH