NV1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C8	sing	1.53Å	1.53Å
C9	C8	sing	1.53Å	1.52Å
C8	N	sing	1.46Å	1.49Å
C6	C5	sing	1.51Å	1.51Å
N	C7	sing	1.40Å	1.44Å
N	C11	sing	1.35Å	1.37Å
O	C11	doub	1.21Å	1.22Å
C5	C7	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C7	C1	sing	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.51Å	1.53Å
C4	C3	doub	1.38Å	1.38Å	Aromatic
C	C1	sing	1.51Å	1.51Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C12	N1	sing	1.47Å	1.47Å
N1	H19	sing	1.01Å	1.00Å
N1	H18	sing	1.01Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
C9	H11	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C8	C9	112.3°	109.5°
C10	C8	N	111.8°	109.5°
C10	C8	H9	106.8°	109.5°
C8	C10	H14	109.5°	109.5°
C8	C10	H13	109.5°	109.5°
C8	C10	H15	109.5°	109.4°
C9	C8	N	111.5°	109.5°
C9	C8	H9	106.8°	109.4°
C8	C9	H11	109.5°	109.5°
C8	C9	H10	109.5°	109.5°
C8	C9	H12	109.4°	109.5°
C8	N	C7	118.7°	120.0°
C8	N	C11	119.0°	120.0°
N	C8	H9	107.3°	109.5°
C6	C5	C7	121.4°	120.0°
C6	C5	C4	120.6°	120.0°
C5	C6	H6	109.5°	109.4°
C5	C6	H7	109.5°	109.5°
C5	C6	H8	109.4°	109.5°
C7	N	C11	121.3°	120.0°
N	C7	C5	117.7°	120.1°
N	C7	C1	119.6°	120.1°
N	C11	O	122.0°	120.0°
N	C11	C12	116.8°	120.0°
O	C11	C12	121.1°	120.0°
C7	C5	C4	118.0°	119.9°
C5	C7	C1	122.2°	119.8°
C5	C4	C3	121.0°	120.1°
C5	C4	H5	119.5°	119.9°
C7	C1	C	122.0°	120.0°
C7	C1	C2	117.6°	119.9°
C11	C12	N1	114.5°	109.5°
C11	C12	H16	108.2°	109.4°
C11	C12	H17	108.2°	109.5°
C4	C3	C2	119.9°	120.1°
C3	C4	H5	119.5°	120.0°
C4	C3	H4	120.1°	120.0°
C	C1	C2	120.2°	120.0°
C1	C	H	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H1	109.4°	109.5°
C1	C2	C3	121.1°	120.1°
C1	C2	H3	119.4°	120.0°
C3	C2	H3	119.5°	119.9°
C2	C3	H4	120.0°	119.9°
C12	N1	H19	109.5°	111.0°
C12	N1	H18	109.4°	111.0°
N1	C12	H16	108.2°	109.5°
N1	C12	H17	108.2°	109.5°
H19	N1	H18	109.5°	111.0°
H6	C6	H7	109.5°	109.5°
H6	C6	H8	109.5°	109.5°
H7	C6	H8	109.5°	109.5°
H	C	H2	109.5°	109.4°
H	C	H1	109.5°	109.5°
H2	C	H1	109.5°	109.5°
H14	C10	H13	109.5°	109.5°
H14	C10	H15	109.5°	109.5°
H13	C10	H15	109.5°	109.5°
H16	C12	H17	109.5°	109.4°
H11	C9	H10	109.5°	109.5°
H11	C9	H12	109.4°	109.5°
H10	C9	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C8	C9	N	126.3°	120.1°
C10	C8	C9	H9	116.8°	120.0°
C10	C8	N	H9	116.7°	120.0°
C10	C8	N	C7	19.4°	59.3°
C10	C8	N	C11	171.2°	120.7°
C8	C10	H14	H13	120.0°	120.0°
C8	C10	H14	H15	120.0°	119.9°
C8	C10	H13	H15	120.0°	120.0°
C10	C8	C9	H11	180.0°	180.0°
C10	C8	C9	H10	60.0°	60.0°
C10	C8	C9	H12	60.0°	60.0°
C9	C8	N	H9	116.6°	119.9°
C9	C8	N	C7	146.0°	60.8°
C9	C8	N	C11	44.6°	119.3°
C9	C8	C10	H14	180.0°	67.8°
C9	C8	C10	H13	60.0°	52.2°
C9	C8	C10	H15	60.0°	172.2°
C8	C9	H11	H10	120.0°	120.0°
C8	C9	H11	H12	120.0°	120.0°
C8	C9	H10	H12	120.0°	120.0°
C8	N	C7	C11	169.2°	179.9°
C8	N	C11	O	5.6°	180.0°
C8	N	C7	C5	83.5°	93.5°
C8	N	C7	C1	103.9°	86.3°
C8	N	C11	C12	178.4°	0.0°
N	C8	C10	H14	53.9°	52.2°
N	C8	C10	H13	66.1°	172.2°
N	C8	C10	H15	173.9°	67.8°
N	C8	C9	H11	53.7°	59.9°
N	C8	C9	H10	173.7°	180.0°
N	C8	C9	H12	66.3°	60.1°
C6	C5	C7	N	12.8°	0.2°
C6	C5	C7	C4	179.0°	179.7°
C6	C5	C7	C1	174.8°	180.0°
C6	C5	C4	C3	178.2°	180.0°
C6	C5	C4	H5	1.8°	0.0°
C5	C6	H6	H7	120.0°	120.0°
C5	C6	H6	H8	120.0°	120.0°
C5	C6	H7	H8	119.9°	120.0°
C7	N	C11	O	163.5°	0.1°
N	C7	C5	C1	172.4°	179.8°
N	C7	C5	C4	168.2°	180.0°
C7	N	C11	C12	12.4°	180.0°
N	C7	C1	C	18.7°	0.2°
N	C7	C1	C2	167.3°	179.7°
C7	N	C8	H9	97.4°	179.3°
N	C11	O	C12	175.8°	180.0°
C11	N	C7	C5	85.7°	86.5°
C11	N	C7	C1	86.9°	93.8°
N	C11	C12	N1	164.7°	180.0°
C11	N	C8	H9	72.1°	0.6°
N	C11	C12	H16	74.5°	60.0°
N	C11	C12	H17	44.0°	60.0°
O	C11	C12	N1	11.3°	0.0°
O	C11	C12	H16	109.5°	120.0°
O	C11	C12	H17	132.0°	120.0°
C7	C5	C4	C3	0.8°	0.3°
C5	C7	C1	C	169.0°	180.0°
C5	C7	C1	C2	5.0°	0.1°
C7	C5	C4	H5	179.2°	179.7°
C7	C5	C6	H6	90.5°	96.1°
C7	C5	C6	H7	149.4°	143.9°
C7	C5	C6	H8	29.5°	23.9°
C4	C5	C7	C1	4.2°	0.2°
C5	C4	C3	H5	180.0°	180.0°
C5	C4	C3	C2	1.6°	0.0°
C4	C5	C6	H6	90.5°	83.6°
C4	C5	C6	H7	29.5°	36.4°
C4	C5	C6	H8	149.5°	156.4°
C5	C4	C3	H4	178.3°	180.0°
C7	C1	C	C2	173.8°	179.9°
C7	C1	C2	C3	2.4°	0.4°
C7	C1	C2	H3	177.6°	180.0°
C7	C1	C	H	86.8°	90.0°
C7	C1	C	H2	153.2°	150.0°
C7	C1	C	H1	33.2°	30.0°
C11	C12	N1	H16	120.7°	120.0°
C11	C12	N1	H17	120.7°	120.1°
C11	C12	N1	H19	180.0°	56.0°
C11	C12	N1	H18	60.0°	180.0°
C11	C12	H16	H17	117.7°	120.0°
C4	C3	C2	C1	0.8°	0.3°
C4	C3	C2	H4	180.0°	180.0°
C4	C3	C2	H3	179.2°	179.9°
C	C1	C2	C3	171.7°	179.7°
C	C1	C2	H3	8.3°	0.1°
C1	C	H	H2	120.0°	120.0°
C1	C	H	H1	120.0°	120.0°
C1	C	H2	H1	120.0°	120.0°
C1	C2	C3	H3	180.0°	179.6°
C2	C1	C	H	87.0°	89.9°
C2	C1	C	H2	33.0°	30.0°
C2	C1	C	H1	153.0°	150.0°
C1	C2	C3	H4	179.2°	179.7°
C2	C3	C4	H5	178.3°	180.0°
C12	N1	H19	H18	120.0°	124.0°
N1	C12	H16	H17	117.7°	120.0°
H19	N1	C12	H16	59.3°	176.0°
H19	N1	C12	H17	59.3°	64.0°
H18	N1	C12	H16	179.3°	60.0°
H18	N1	C12	H17	60.7°	59.9°
H3	C2	C3	H4	0.8°	0.1°
H5	C4	C3	H4	1.7°	0.1°
H6	C6	H7	H8	120.0°	120.1°
H9	C8	C10	H14	63.2°	172.2°
H9	C8	C10	H13	176.8°	67.8°
H9	C8	C10	H15	56.8°	52.2°
H9	C8	C9	H11	63.2°	60.0°
H9	C8	C9	H10	56.8°	60.0°
H9	C8	C9	H12	176.8°	180.0°
H	C	H2	H1	120.0°	120.0°
H14	C10	H13	H15	120.0°	120.0°
H11	C9	H10	H12	120.0°	120.0°

Release date:	2017-07-19
Definition date:	2017-02-15
Last modified:	2017-07-14
Release status:	REL
Processing site:	EBI
Derived from:	5N5R