NZD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C12	C7	doub	1.39Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C7	N3	sing	1.40Å	1.41Å
N3	C6	sing	1.35Å	1.37Å
O1	C6	doub	1.22Å	1.24Å
C6	N2	sing	1.35Å	1.36Å
N2	C3	sing	1.47Å	1.46Å
N2	C4	sing	1.47Å	1.46Å
C3	C2	sing	1.53Å	1.51Å
C5	N1	sing	1.47Å	1.47Å
C5	C4	sing	1.53Å	1.52Å
N1	C2	sing	1.47Å	1.46Å
N1	C1	sing	1.47Å	1.47Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	C12	120.3°	120.1°
C11	C10	C9	119.9°	120.1°
C11	C10	H8	120.0°	119.9°
C10	C11	H12	119.9°	119.9°
C11	C12	C7	120.0°	120.0°
C12	C11	H12	119.9°	120.0°
C11	C12	H13	120.0°	120.0°
C10	C9	C8	120.5°	120.1°
C9	C10	H8	120.0°	120.0°
C10	C9	H18	119.8°	119.9°
C12	C7	C8	119.6°	119.9°
C12	C7	N3	119.3°	120.1°
C7	C12	H13	120.0°	120.0°
C9	C8	C7	119.7°	119.9°
C9	C8	H7	120.1°	120.0°
C8	C9	H18	119.7°	120.0°
C8	C7	N3	121.1°	120.0°
C7	C8	H7	120.1°	120.1°
C7	N3	C6	122.6°	120.0°
C7	N3	H2	118.7°	120.0°
N3	C6	O1	120.5°	120.0°
N3	C6	N2	117.1°	120.0°
C6	N3	H2	118.7°	120.0°
O1	C6	N2	122.4°	120.0°
C6	N2	C3	124.2°	120.9°
C6	N2	C4	122.3°	120.9°
C3	N2	C4	113.4°	118.2°
N2	C3	C2	111.1°	108.5°
N2	C3	H16	109.1°	109.6°
N2	C3	H17	109.1°	109.7°
N2	C4	C5	111.9°	108.5°
N2	C4	H3	108.9°	109.6°
N2	C4	H4	108.9°	109.8°
C3	C2	N1	110.9°	109.3°
C3	C2	H14	109.1°	109.5°
C3	C2	H15	109.1°	109.5°
C2	C3	H16	109.0°	109.6°
C2	C3	H17	109.1°	109.6°
N1	C5	C4	112.7°	109.3°
C5	N1	C2	111.3°	111.3°
C5	N1	C1	112.4°	111.0°
N1	C5	H5	108.7°	109.5°
N1	C5	H6	108.7°	109.5°
C5	C4	H3	108.8°	109.6°
C5	C4	H4	108.8°	109.6°
C4	C5	H5	108.6°	109.5°
C4	C5	H6	108.6°	109.5°
C2	N1	C1	111.4°	111.0°
N1	C2	H14	109.1°	109.5°
N1	C2	H15	109.1°	109.5°
N1	C1	H9	109.5°	109.4°
N1	C1	H10	109.4°	109.5°
N1	C1	H11	109.5°	109.5°
H3	C4	H4	109.5°	109.7°
H5	C5	H6	109.5°	109.5°
H9	C1	H10	109.5°	109.4°
H9	C1	H11	109.5°	109.5°
H10	C1	H11	109.5°	109.5°
H14	C2	H15	109.5°	109.5°
H16	C3	H17	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	C12	H12	180.0°	179.2°
C11	C10	C9	H8	180.0°	179.4°
C10	C11	C12	C7	0.2°	0.5°
C11	C10	C9	C8	0.2°	0.6°
C10	C11	C12	H13	179.8°	179.5°
C11	C10	C9	H18	179.8°	180.0°
C12	C11	C10	C9	0.8°	0.9°
C11	C12	C7	H13	180.0°	180.0°
C11	C12	C7	C8	1.1°	0.0°
C11	C12	C7	N3	178.2°	179.7°
C12	C11	C10	H8	179.2°	179.7°
C10	C9	C8	H18	180.0°	179.3°
C10	C9	C8	C7	1.0°	0.1°
C10	C9	C8	H7	179.0°	180.0°
C9	C10	C11	H12	179.2°	180.0°
C12	C7	C8	C9	1.6°	0.3°
C12	C7	C8	N3	177.1°	179.7°
C12	C7	N3	C6	58.2°	25.2°
C12	C7	N3	H2	121.8°	154.8°
C12	C7	C8	H7	178.4°	179.7°
C7	C12	C11	H12	179.8°	179.7°
C9	C8	C7	H7	180.0°	180.0°
C9	C8	C7	N3	178.7°	180.0°
C8	C9	C10	H8	179.8°	180.0°
C8	C7	N3	C6	119.0°	154.5°
C8	C7	N3	H2	61.0°	25.5°
C8	C7	C12	H13	178.9°	180.0°
C7	C8	C9	H18	179.0°	179.4°
C7	N3	C6	H2	180.0°	180.0°
C7	N3	C6	O1	5.9°	8.4°
C7	N3	C6	N2	173.4°	171.5°
N3	C7	C8	H7	1.3°	0.0°
N3	C7	C12	H13	1.8°	0.3°
N3	C6	O1	N2	179.2°	179.9°
N3	C6	N2	C3	0.8°	171.4°
N3	C6	N2	C4	179.2°	8.7°
O1	C6	N2	C3	178.4°	8.5°
O1	C6	N2	C4	0.0°	171.4°
O1	C6	N3	H2	174.1°	171.6°
C6	N2	C3	C4	178.6°	180.0°
C6	N2	C3	C2	180.0°	128.8°
C6	N2	C4	C5	129.4°	128.8°
N2	C6	N3	H2	6.6°	8.5°
C6	N2	C4	H3	9.1°	9.1°
C6	N2	C4	H4	110.2°	111.4°
C6	N2	C3	H16	59.7°	111.5°
C6	N2	C3	H17	59.8°	9.0°
N2	C3	C2	H16	120.3°	119.7°
N2	C3	C2	H17	120.3°	119.9°
C3	N2	C4	C5	52.0°	51.2°
N2	C3	C2	N1	54.6°	53.9°
C3	N2	C4	H3	172.3°	170.8°
C3	N2	C4	H4	68.4°	68.6°
N2	C3	C2	H14	65.6°	173.8°
N2	C3	C2	H15	174.8°	66.1°
N2	C3	H16	H17	119.3°	120.5°
C4	N2	C3	C2	1.4°	51.2°
N2	C4	C5	N1	48.0°	53.8°
N2	C4	C5	H3	120.4°	119.7°
N2	C4	C5	H4	120.4°	119.9°
N2	C4	H3	H4	118.9°	120.6°
N2	C4	C5	H5	168.5°	66.1°
N2	C4	C5	H6	72.5°	173.8°
C4	N2	C3	H16	118.8°	68.5°
C4	N2	C3	H17	121.7°	171.0°
C3	C2	N1	C5	58.4°	63.1°
C3	C2	N1	H14	120.2°	119.9°
C3	C2	N1	H15	120.2°	120.0°
C3	C2	N1	C1	175.4°	172.8°
C3	C2	H14	H15	119.4°	120.1°
C2	C3	H16	H17	119.2°	120.4°
N1	C5	C4	H5	120.5°	119.9°
N1	C5	C4	H6	120.5°	120.0°
C5	N1	C2	C1	126.2°	124.1°
N1	C5	C4	H3	168.3°	173.5°
N1	C5	C4	H4	72.4°	66.1°
N1	C5	H5	H6	118.6°	120.1°
C5	N1	C1	H9	180.0°	175.6°
C5	N1	C1	H10	60.0°	55.7°
C5	N1	C1	H11	60.0°	64.3°
C5	N1	C2	H14	61.8°	177.0°
C5	N1	C2	H15	178.6°	56.9°
C4	C5	N1	C2	7.1°	63.1°
C4	C5	N1	C1	132.8°	172.8°
C5	C4	H3	H4	118.9°	120.4°
C4	C5	H5	H6	118.5°	120.0°
C2	N1	C5	H5	113.4°	56.8°
C2	N1	C5	H6	127.5°	176.9°
C2	N1	C1	H9	54.4°	60.1°
C2	N1	C1	H10	174.4°	180.0°
C2	N1	C1	H11	65.7°	59.9°
N1	C2	H14	H15	119.4°	120.1°
N1	C2	C3	H16	174.8°	65.9°
N1	C2	C3	H17	65.7°	173.7°
C1	N1	C5	H5	12.3°	67.3°
C1	N1	C5	H6	106.7°	52.8°
N1	C1	H9	H10	120.0°	120.0°
N1	C1	H9	H11	120.0°	120.0°
N1	C1	H10	H11	120.0°	120.1°
C1	N1	C2	H14	64.4°	52.8°
C1	N1	C2	H15	55.2°	67.2°
H3	C4	C5	H5	71.2°	53.6°
H3	C4	C5	H6	47.9°	66.5°
H4	C4	C5	H5	48.1°	174.0°
H4	C4	C5	H6	167.1°	53.9°
H7	C8	C9	H18	1.0°	0.6°
H8	C10	C11	H12	0.8°	0.6°
H8	C10	C9	H18	0.2°	0.7°
H9	C1	H10	H11	120.0°	120.0°
H12	C11	C12	H13	0.2°	0.3°
H14	C2	C3	H16	54.6°	54.1°
H14	C2	C3	H17	174.1°	66.3°
H15	C2	C3	H16	65.0°	174.1°
H15	C2	C3	H17	54.5°	53.7°

Release date:	2019-07-10
Definition date:	2019-05-29
Last modified:	2019-07-05
Release status:	REL
Processing site:	RCSB
Derived from:	5QRY