NQN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C1	sing	1.74Å	1.73Å
N	C1	doub	1.32Å	1.31Å	Aromatic
N	C	sing	1.32Å	1.33Å	Aromatic
C1	C2	sing	1.40Å	1.39Å	Aromatic
C	C4	doub	1.38Å	1.38Å	Aromatic
C2	C17	sing	1.43Å	1.43Å
C2	C3	doub	1.41Å	1.40Å	Aromatic
C17	N4	trip	1.14Å	1.13Å
C4	C3	sing	1.39Å	1.38Å	Aromatic
C3	N1	sing	1.39Å	1.37Å
N1	C5	sing	1.40Å	1.40Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	C10	sing	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C10	C9	doub	1.39Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.38Å	Aromatic
C16	C15	sing	1.53Å	1.51Å
C14	C15	sing	1.53Å	1.51Å
C14	C13	sing	1.53Å	1.52Å
C15	O1	sing	1.43Å	1.43Å
C9	C8	sing	1.40Å	1.39Å	Aromatic
C9	N2	sing	1.39Å	1.38Å
C8	N3	sing	1.39Å	1.39Å
C13	N2	sing	1.46Å	1.46Å
N2	C11	sing	1.35Å	1.38Å
N3	C11	sing	1.35Å	1.38Å
N3	C12	sing	1.46Å	1.46Å
C11	O	doub	1.22Å	1.20Å
C4	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
N1	H5	sing	0.97Å	1.00Å
C	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
O1	H12	sing	0.97Å	0.95Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å
C16	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C1	N	116.3°	119.7°
CL	C1	C2	118.7°	119.7°
C1	N	C	116.8°	122.1°
N	C1	C2	125.0°	120.5°
N	C	C4	124.0°	121.3°
N	C	H6	118.0°	119.4°
C1	C2	C17	122.0°	120.6°
C1	C2	C3	117.2°	118.7°
C	C4	C3	118.6°	119.2°
C	C4	H1	120.7°	120.4°
C4	C	H6	118.0°	119.3°
C17	C2	C3	120.8°	120.7°
C2	C17	N4	178.0°	180.0°
C2	C3	C4	118.4°	118.1°
C2	C3	N1	121.8°	120.9°
C4	C3	N1	119.8°	120.9°
C3	C4	H1	120.7°	120.4°
C3	N1	C5	123.2°	120.0°
C3	N1	H5	118.4°	120.0°
N1	C5	C6	120.7°	119.9°
N1	C5	C10	118.6°	120.0°
C5	N1	H5	118.4°	120.0°
C6	C5	C10	120.7°	120.1°
C5	C6	C7	120.9°	120.2°
C5	C6	H3	119.6°	119.9°
C5	C10	C9	117.9°	119.8°
C5	C10	H2	121.1°	120.0°
C6	C7	C8	118.4°	119.9°
C7	C6	H3	119.6°	119.9°
C6	C7	H4	120.8°	120.0°
C10	C9	C8	121.6°	120.0°
C10	C9	N2	131.3°	133.2°
C9	C10	H2	121.0°	120.2°
C7	C8	C9	120.5°	120.0°
C7	C8	N3	132.1°	133.3°
C8	C7	H4	120.8°	120.0°
C16	C15	C14	113.4°	109.5°
C16	C15	O1	110.1°	109.4°
C16	C15	H11	107.5°	109.5°
C15	C16	H13	109.5°	109.5°
C15	C16	H14	109.5°	109.5°
C15	C16	H15	109.5°	109.4°
C15	C14	C13	112.9°	109.5°
C14	C15	O1	109.7°	109.5°
C15	C14	H9	108.6°	109.5°
C15	C14	H10	108.6°	109.5°
C14	C15	H11	107.5°	109.5°
C14	C13	N2	112.1°	109.5°
C14	C13	H7	108.8°	109.5°
C14	C13	H8	108.8°	109.4°
C13	C14	H9	108.6°	109.5°
C13	C14	H10	108.6°	109.4°
O1	C15	H11	108.6°	109.4°
C15	O1	H12	109.5°	114.1°
C8	C9	N2	107.1°	106.8°
C9	C8	N3	107.3°	106.7°
C9	N2	C13	125.6°	125.8°
C9	N2	C11	109.8°	108.4°
C8	N3	C11	109.3°	108.3°
C8	N3	C12	125.9°	125.8°
C13	N2	C11	123.9°	125.8°
N2	C13	H7	108.8°	109.5°
N2	C13	H8	108.8°	109.5°
N2	C11	N3	106.5°	109.7°
N2	C11	O	126.7°	125.2°
C11	N3	C12	124.9°	125.8°
N3	C11	O	126.8°	125.1°
N3	C12	H16	109.5°	109.5°
N3	C12	H17	109.5°	109.5°
N3	C12	H18	109.5°	109.5°
H7	C13	H8	109.5°	109.4°
H9	C14	H10	109.4°	109.5°
H13	C16	H14	109.5°	109.5°
H13	C16	H15	109.5°	109.4°
H14	C16	H15	109.5°	109.5°
H16	C12	H17	109.5°	109.5°
H16	C12	H18	109.5°	109.4°
H17	C12	H18	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C1	N	C2	179.6°	179.9°
CL	C1	N	C	179.5°	179.9°
CL	C1	C2	C17	1.0°	0.1°
CL	C1	C2	C3	179.4°	179.8°
C1	N	C	C4	0.1°	0.3°
N	C1	C2	C17	179.4°	180.0°
N	C1	C2	C3	0.2°	0.3°
C1	N	C	H6	179.9°	180.0°
C	N	C1	C2	0.1°	0.1°
N	C	C4	H6	180.0°	179.7°
N	C	C4	C3	0.1°	0.3°
N	C	C4	H1	179.9°	179.7°
C1	C2	C17	C3	179.6°	179.6°
C1	C2	C17	N4	177.3°	162.1°
C1	C2	C3	C4	0.2°	0.3°
C1	C2	C3	N1	179.6°	179.7°
C	C4	C3	C2	0.0°	0.0°
C	C4	C3	H1	180.0°	180.0°
C	C4	C3	N1	179.7°	180.0°
C17	C2	C3	C4	179.5°	180.0°
C17	C2	C3	N1	0.8°	0.0°
C3	C2	C17	N4	2.3°	17.5°
C2	C3	C4	N1	179.8°	180.0°
C2	C3	N1	C5	176.6°	172.5°
C2	C3	C4	H1	179.9°	180.0°
C2	C3	N1	H5	3.3°	7.4°
C4	C3	N1	C5	3.6°	7.5°
C4	C3	N1	H5	176.4°	172.6°
C3	C4	C	H6	179.9°	180.0°
C3	N1	C5	H5	180.0°	179.9°
C3	N1	C5	C6	57.7°	138.4°
C3	N1	C5	C10	121.8°	41.8°
N1	C3	C4	H1	0.3°	0.0°
N1	C5	C6	C10	179.5°	179.8°
N1	C5	C6	C7	179.2°	179.7°
N1	C5	C10	C9	179.2°	179.7°
N1	C5	C10	H2	0.8°	0.2°
N1	C5	C6	H3	0.8°	0.2°
C5	C6	C7	H3	180.0°	179.9°
C6	C5	C10	C9	0.3°	0.1°
C5	C6	C7	C8	0.0°	0.1°
C6	C5	C10	H2	179.7°	180.0°
C5	C6	C7	H4	180.0°	179.9°
C6	C5	N1	H5	122.3°	41.7°
C10	C5	C6	C7	0.3°	0.1°
C5	C10	C9	H2	180.0°	179.9°
C5	C10	C9	C8	0.2°	0.1°
C5	C10	C9	N2	179.5°	180.0°
C10	C5	C6	H3	179.7°	180.0°
C10	C5	N1	H5	58.2°	138.1°
C6	C7	C8	H4	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C6	C7	C8	N3	179.6°	180.0°
C10	C9	C8	C7	0.1°	0.0°
C10	C9	C8	N2	179.7°	179.9°
C10	C9	C8	N3	179.7°	180.0°
C10	C9	N2	C13	9.1°	0.2°
C10	C9	N2	C11	179.6°	179.9°
C7	C8	C9	N3	179.8°	180.0°
C7	C8	C9	N2	179.8°	179.9°
C7	C8	N3	C11	179.7°	179.9°
C7	C8	N3	C12	0.3°	0.1°
C8	C7	C6	H3	180.0°	179.9°
C16	C15	C14	O1	123.5°	120.0°
C16	C15	C14	H11	118.7°	120.1°
C16	C15	C14	C13	65.9°	175.1°
C16	C15	O1	H11	117.4°	120.0°
C16	C15	C14	H9	54.6°	55.0°
C16	C15	C14	H10	173.5°	65.0°
C16	C15	O1	H12	180.0°	60.0°
C15	C16	H13	H14	120.0°	120.1°
C15	C16	H13	H15	120.0°	119.9°
C15	C16	H14	H15	120.0°	120.0°
C15	C14	C13	H9	120.5°	120.0°
C15	C14	C13	H10	120.5°	120.0°
C14	C15	O1	H11	117.1°	120.0°
C15	C14	C13	N2	174.7°	180.0°
C15	C14	C13	H7	54.4°	60.0°
C15	C14	C13	H8	64.9°	60.0°
C15	C14	H9	H10	118.4°	120.0°
C14	C15	O1	H12	54.6°	180.0°
C14	C15	C16	H13	180.0°	59.9°
C14	C15	C16	H14	60.0°	180.0°
C14	C15	C16	H15	60.0°	60.0°
C13	C14	C15	O1	57.5°	65.0°
C14	C13	N2	C9	82.5°	89.9°
C14	C13	N2	H7	120.4°	120.1°
C14	C13	N2	H8	120.4°	120.0°
C14	C13	N2	C11	86.6°	90.0°
C14	C13	H7	H8	118.8°	120.0°
C13	C14	H9	H10	118.4°	120.0°
C13	C14	C15	H11	175.4°	55.0°
O1	C15	C14	H9	178.1°	175.0°
O1	C15	C14	H10	63.0°	55.0°
O1	C15	C16	H13	56.7°	60.1°
O1	C15	C16	H14	176.7°	60.0°
O1	C15	C16	H15	63.3°	180.0°
C8	C9	N2	C13	170.6°	179.9°
C8	C9	N2	C11	0.1°	0.0°
C9	C8	N3	C11	0.1°	0.1°
C9	C8	N3	C12	180.0°	179.9°
C8	C9	C10	H2	179.9°	180.0°
C9	C8	C7	H4	179.9°	179.9°
N2	C9	C8	N3	0.0°	0.1°
C9	N2	C13	C11	169.2°	179.9°
C9	N2	C11	N3	0.1°	0.0°
C9	N2	C11	O	179.7°	180.0°
N2	C9	C10	H2	0.5°	0.1°
C9	N2	C13	H7	157.1°	150.0°
C9	N2	C13	H8	37.8°	30.0°
C8	N3	C11	N2	0.1°	0.1°
C8	N3	C11	C12	180.0°	180.0°
C8	N3	C11	O	179.7°	180.0°
N3	C8	C7	H4	0.4°	0.1°
C8	N3	C12	H16	180.0°	179.9°
C8	N3	C12	H17	60.0°	60.0°
C8	N3	C12	H18	60.0°	60.0°
C13	N2	C11	N3	170.8°	179.9°
C13	N2	C11	O	9.0°	0.1°
N2	C13	H7	H8	118.8°	120.0°
N2	C13	C14	H9	64.7°	60.0°
N2	C13	C14	H10	54.2°	60.0°
N2	C11	N3	O	179.8°	180.0°
N2	C11	N3	C12	179.9°	179.9°
C11	N2	C13	H7	33.8°	30.1°
C11	N2	C13	H8	153.0°	150.1°
C11	N3	C12	H16	0.0°	0.1°
C11	N3	C12	H17	120.1°	119.9°
C11	N3	C12	H18	120.0°	120.1°
C12	N3	C11	O	0.3°	0.1°
N3	C12	H16	H17	120.0°	120.0°
N3	C12	H16	H18	120.0°	120.0°
N3	C12	H17	H18	120.0°	120.0°
H1	C4	C	H6	0.1°	0.0°
H3	C6	C7	H4	0.0°	0.0°
H7	C13	C14	H9	174.9°	180.0°
H7	C13	C14	H10	66.2°	60.0°
H8	C13	C14	H9	55.6°	60.0°
H8	C13	C14	H10	174.6°	180.0°
H9	C14	C15	H11	64.1°	65.0°
H10	C14	C15	H11	54.9°	175.0°
H11	C15	O1	H12	62.6°	60.0°
H11	C15	C16	H13	61.4°	180.0°
H11	C15	C16	H14	58.6°	59.9°
H11	C15	C16	H15	178.6°	60.1°
H13	C16	H14	H15	120.0°	120.0°
H16	C12	H17	H18	120.0°	120.0°

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