NVK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	doub	1.37Å	1.37Å	Aromatic
C8	C3	sing	1.40Å	1.39Å	Aromatic
N1	C3	sing	1.36Å	1.41Å	Aromatic
N1	C2	doub	1.30Å	1.29Å	Aromatic
C7	C6	sing	1.39Å	1.40Å	Aromatic
C3	C4	doub	1.40Å	1.38Å	Aromatic
O2	C9	doub	1.22Å	1.22Å
C13	C14	doub	1.39Å	1.40Å	Aromatic
C13	N4	sing	1.31Å	1.32Å	Aromatic
C14	C10	sing	1.38Å	1.37Å	Aromatic
C2	C1	sing	1.51Å	1.48Å
C2	O1	sing	1.34Å	1.37Å	Aromatic
C6	N2	sing	1.40Å	1.41Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C9	N2	sing	1.35Å	1.37Å
C9	N3	sing	1.35Å	1.36Å
C4	O1	sing	1.35Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.37Å	Aromatic
N4	C12	doub	1.34Å	1.38Å	Aromatic
C10	N3	sing	1.39Å	1.40Å
C10	C11	doub	1.42Å	1.43Å	Aromatic
C12	C11	sing	1.42Å	1.41Å	Aromatic
C12	C15	sing	1.41Å	1.41Å	Aromatic
C11	N5	sing	1.33Å	1.37Å	Aromatic
C15	C16	doub	1.37Å	1.35Å	Aromatic
N5	C17	doub	1.31Å	1.32Å	Aromatic
C16	C17	sing	1.39Å	1.41Å	Aromatic
C1	H3	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C13	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C17	H13	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
N2	H7	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C3	118.6°	120.0°
C8	C7	C6	120.7°	120.5°
C8	C7	H5	119.7°	119.8°
C7	C8	H6	120.7°	120.0°
C8	C3	N1	131.8°	133.7°
C8	C3	C4	120.1°	119.8°
C3	C8	H6	120.7°	120.1°
C3	N1	C2	105.6°	108.8°
N1	C3	C4	108.1°	106.5°
N1	C2	C1	126.3°	124.9°
N1	C2	O1	113.9°	110.3°
C7	C6	N2	120.8°	119.8°
C7	C6	C5	120.8°	120.3°
C6	C7	H5	119.7°	119.7°
C3	C4	O1	107.5°	106.2°
C3	C4	C5	122.4°	119.8°
O2	C9	N2	124.0°	120.0°
O2	C9	N3	123.0°	120.0°
C14	C13	N4	125.5°	121.7°
C13	C14	C10	118.5°	119.8°
C14	C13	H9	117.3°	119.1°
C13	C14	H10	120.7°	120.1°
C13	N4	C12	117.2°	121.6°
N4	C13	H9	117.2°	119.2°
C14	C10	N3	124.7°	121.0°
C14	C10	C11	118.3°	118.0°
C10	C14	H10	120.8°	120.1°
C1	C2	O1	119.7°	124.8°
C2	C1	H3	109.5°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.4°	109.5°
C2	O1	C4	104.8°	108.2°
N2	C6	C5	118.4°	119.8°
C6	N2	C9	126.9°	120.0°
C6	N2	H7	116.6°	120.0°
C6	C5	C4	117.5°	119.7°
C6	C5	H4	121.3°	120.2°
N2	C9	N3	113.0°	120.0°
C9	N2	H7	116.5°	120.0°
C9	N3	C10	127.3°	120.0°
C9	N3	H8	116.4°	120.0°
O1	C4	C5	130.1°	133.9°
C4	C5	H4	121.3°	120.2°
N4	C12	C11	121.5°	120.3°
N4	C12	C15	119.1°	121.1°
N3	C10	C11	117.0°	121.0°
C10	N3	H8	116.3°	120.0°
C10	C11	C12	119.0°	118.6°
C10	C11	N5	120.3°	121.2°
C11	C12	C15	119.4°	118.7°
C12	C11	N5	120.6°	120.2°
C12	C15	C16	118.9°	118.3°
C12	C15	H11	120.6°	120.9°
C11	N5	C17	118.2°	121.3°
C15	C16	C17	118.9°	120.0°
C16	C15	H11	120.6°	120.9°
C15	C16	H12	120.6°	120.0°
N5	C17	C16	124.1°	121.6°
N5	C17	H13	117.9°	119.2°
C17	C16	H12	120.6°	120.0°
C16	C17	H13	118.0°	119.2°
H3	C1	H1	109.5°	109.4°
H3	C1	H2	109.4°	109.5°
H1	C1	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C3	H6	180.0°	180.0°
C7	C8	C3	N1	180.0°	180.0°
C8	C7	C6	H5	180.0°	180.0°
C7	C8	C3	C4	0.0°	0.0°
C8	C7	C6	N2	179.9°	179.9°
C8	C7	C6	C5	0.1°	0.0°
C8	C3	N1	C4	180.0°	180.0°
C8	C3	N1	C2	180.0°	179.9°
C3	C8	C7	C6	0.1°	0.0°
C8	C3	C4	O1	180.0°	180.0°
C8	C3	C4	C5	0.0°	0.0°
C3	C8	C7	H5	179.9°	180.0°
C3	N1	C2	C1	180.0°	180.0°
C3	N1	C2	O1	0.0°	0.3°
N1	C3	C4	O1	0.0°	0.0°
N1	C3	C4	C5	180.0°	180.0°
N1	C3	C8	H6	0.0°	0.1°
C2	N1	C3	C4	0.0°	0.1°
N1	C2	C1	O1	180.0°	179.7°
N1	C2	O1	C4	0.0°	0.3°
N1	C2	C1	H3	0.0°	89.6°
N1	C2	C1	H1	120.0°	30.3°
N1	C2	C1	H2	120.0°	150.3°
C7	C6	N2	C5	179.7°	179.9°
C7	C6	N2	C9	0.6°	34.7°
C7	C6	C5	C4	0.2°	0.0°
C7	C6	C5	H4	179.9°	180.0°
C6	C7	C8	H6	179.9°	180.0°
C7	C6	N2	H7	179.4°	145.2°
C3	C4	O1	C2	0.0°	0.2°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	O1	C5	180.0°	180.0°
C3	C4	C5	H4	179.9°	180.0°
C4	C3	C8	H6	180.0°	180.0°
O2	C9	N2	C6	0.7°	5.4°
O2	C9	N2	N3	179.6°	179.9°
O2	C9	N3	C10	4.0°	4.2°
O2	C9	N2	H7	179.3°	174.7°
O2	C9	N3	H8	176.0°	175.7°
C14	C13	N4	H9	180.0°	180.0°
C13	C14	C10	H10	180.0°	180.0°
C14	C13	N4	C12	0.1°	0.3°
C13	C14	C10	N3	180.0°	180.0°
C13	C14	C10	C11	0.1°	0.3°
N4	C13	C14	C10	0.1°	0.0°
C13	N4	C12	C11	0.1°	0.2°
C13	N4	C12	C15	179.9°	179.7°
N4	C13	C14	H10	179.9°	180.0°
C14	C10	N3	C9	1.4°	25.0°
C14	C10	N3	C11	179.9°	179.6°
C14	C10	C11	C12	0.1°	0.3°
C14	C10	C11	N5	179.9°	179.7°
C10	C14	C13	H9	179.9°	180.0°
C14	C10	N3	H8	178.7°	154.9°
C1	C2	O1	C4	180.0°	180.0°
C2	C1	H3	H1	120.0°	119.9°
C2	C1	H3	H2	120.0°	120.1°
C2	C1	H1	H2	120.0°	120.0°
C2	O1	C4	C5	180.0°	179.9°
O1	C2	C1	H3	180.0°	90.1°
O1	C2	C1	H1	60.0°	150.0°
O1	C2	C1	H2	60.0°	30.0°
C6	N2	C9	H7	180.0°	179.9°
C6	N2	C9	N3	179.0°	174.6°
N2	C6	C5	C4	179.9°	179.9°
N2	C6	C5	H4	0.1°	0.0°
N2	C6	C7	H5	0.1°	0.0°
C5	C6	N2	C9	179.1°	145.2°
C6	C5	C4	O1	179.9°	180.0°
C6	C5	C4	H4	180.0°	180.0°
C5	C6	C7	H5	179.9°	180.0°
C5	C6	N2	H7	0.9°	34.9°
N2	C9	N3	C10	175.7°	175.7°
N2	C9	N3	H8	4.3°	4.4°
C9	N3	C10	H8	180.0°	179.9°
C9	N3	C10	C11	178.5°	154.6°
N3	C9	N2	H7	1.0°	5.4°
O1	C4	C5	H4	0.1°	0.0°
N4	C12	C11	C10	0.0°	0.1°
N4	C12	C11	C15	180.0°	180.0°
N4	C12	C11	N5	180.0°	180.0°
N4	C12	C15	C16	180.0°	180.0°
C12	N4	C13	H9	180.0°	179.7°
N4	C12	C15	H11	0.0°	0.0°
N3	C10	C11	C12	180.0°	180.0°
N3	C10	C11	N5	0.0°	0.1°
N3	C10	C14	H10	0.0°	0.1°
C10	C11	C12	N5	180.0°	179.9°
C10	C11	C12	C15	180.0°	179.9°
C10	C11	N5	C17	180.0°	179.9°
C11	C10	C14	H10	179.8°	179.7°
C11	C10	N3	H8	1.5°	25.5°
C11	C12	C15	C16	0.1°	0.0°
C12	C11	N5	C17	0.0°	0.0°
C11	C12	C15	H11	180.0°	179.9°
C15	C12	C11	N5	0.0°	0.0°
C12	C15	C16	H11	180.0°	179.9°
C12	C15	C16	C17	0.0°	0.0°
C12	C15	C16	H12	180.0°	179.9°
C11	N5	C17	C16	0.0°	0.0°
C11	N5	C17	H13	180.0°	179.9°
C15	C16	C17	N5	0.0°	0.0°
C15	C16	C17	H12	180.0°	180.0°
C15	C16	C17	H13	180.0°	180.0°
N5	C17	C16	H13	180.0°	179.9°
N5	C17	C16	H12	180.0°	179.9°
C17	C16	C15	H11	180.0°	180.0°
H3	C1	H1	H2	120.0°	120.1°
H9	C13	C14	H10	0.1°	0.1°
H11	C15	C16	H12	0.0°	0.0°
H12	C16	C17	H13	0.0°	0.0°
H5	C7	C8	H6	0.1°	0.1°

Release date:	2020-01-01
Definition date:	2019-12-16
Last modified:	2019-12-27
Release status:	REL
Processing site:	PDBE
Derived from:	6TQ7