NQE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C12	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.36Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C10	N3	doub	1.32Å	1.33Å	Aromatic
C13	C14	sing	1.43Å	1.44Å
C13	C9	doub	1.41Å	1.43Å	Aromatic
N3	C9	sing	1.32Å	1.34Å	Aromatic
C14	N4	trip	1.14Å	1.13Å
C9	N2	sing	1.38Å	1.34Å
N2	C5	sing	1.40Å	1.37Å
C5	C6	doub	1.39Å	1.40Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.38Å	Aromatic
C3	C8	sing	1.40Å	1.39Å	Aromatic
C3	N1	sing	1.39Å	1.38Å
C8	N	sing	1.39Å	1.39Å
N1	C2	sing	1.46Å	1.46Å
N1	C1	sing	1.35Å	1.39Å
N	C	sing	1.47Å	1.46Å
N	C1	sing	1.35Å	1.38Å
C1	O	doub	1.22Å	1.21Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
N2	H10	sing	0.97Å	1.00Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C11	C10	118.7°	119.5°
C11	C12	C13	120.5°	118.3°
C11	C12	H8	119.8°	120.9°
C12	C11	H9	120.6°	120.2°
C11	C10	N3	123.5°	121.2°
C11	C10	H7	118.3°	119.4°
C10	C11	H9	120.7°	120.2°
C12	C13	C14	117.7°	120.6°
C12	C13	C9	116.6°	118.8°
C13	C12	H8	119.7°	120.8°
C10	N3	C9	118.9°	121.8°
N3	C10	H7	118.3°	119.4°
C14	C13	C9	125.7°	120.6°
C13	C14	N4	177.3°	180.0°
C13	C9	N3	121.8°	120.3°
C13	C9	N2	120.6°	119.9°
N3	C9	N2	117.3°	119.8°
C9	N2	C5	145.3°	120.0°
C9	N2	H10	107.3°	120.0°
N2	C5	C6	105.4°	120.0°
N2	C5	C4	132.1°	120.0°
C5	N2	H10	107.4°	120.0°
C6	C5	C4	120.4°	120.1°
C5	C6	C7	121.1°	120.2°
C5	C6	H5	119.5°	119.9°
C5	C4	C3	118.0°	119.9°
C5	C4	H4	121.0°	120.0°
C6	C7	C8	118.5°	120.0°
C7	C6	H5	119.5°	119.9°
C6	C7	H6	120.8°	120.1°
C4	C3	C8	121.5°	119.9°
C4	C3	N1	131.7°	133.3°
C3	C4	H4	121.0°	120.1°
C7	C8	C3	120.5°	120.0°
C7	C8	N	131.7°	133.3°
C8	C7	H6	120.7°	120.0°
C8	C3	N1	106.7°	106.8°
C3	C8	N	107.8°	106.7°
C3	N1	C2	124.5°	125.8°
C3	N1	C1	110.0°	108.4°
C8	N	C	124.8°	125.8°
C8	N	C1	109.3°	108.3°
C2	N1	C1	125.6°	125.8°
N1	C2	H1	109.5°	109.4°
N1	C2	H2	109.5°	109.5°
N1	C2	H3	109.5°	109.4°
N1	C1	N	106.2°	109.7°
N1	C1	O	127.0°	125.1°
C	N	C1	125.9°	125.8°
N	C	H11	109.5°	109.4°
N	C	H12	109.5°	109.5°
N	C	H13	109.5°	109.5°
N	C1	O	126.9°	125.1°
H1	C2	H2	109.5°	109.5°
H1	C2	H3	109.5°	109.5°
H2	C2	H3	109.5°	109.5°
H11	C	H12	109.5°	109.5°
H11	C	H13	109.5°	109.4°
H12	C	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C11	C10	H9	180.0°	179.7°
C11	C12	C13	H8	180.0°	180.0°
C12	C11	C10	N3	0.6°	0.2°
C11	C12	C13	C14	177.7°	180.0°
C11	C12	C13	C9	0.5°	0.1°
C12	C11	C10	H7	179.4°	179.7°
C10	C11	C12	C13	0.7°	0.3°
C11	C10	N3	H7	180.0°	179.9°
C11	C10	N3	C9	0.8°	0.1°
C10	C11	C12	H8	179.3°	179.7°
C12	C13	C14	C9	178.0°	180.0°
C12	C13	C9	N3	1.9°	0.3°
C12	C13	C14	N4	10.3°	147.5°
C12	C13	C9	N2	171.4°	180.0°
C13	C12	C11	H9	179.3°	180.0°
C10	N3	C9	C13	2.1°	0.3°
C10	N3	C9	N2	171.5°	179.9°
N3	C10	C11	H9	179.4°	179.9°
C14	C13	C9	N3	176.1°	179.7°
C14	C13	C9	N2	10.5°	0.0°
C14	C13	C12	H8	2.3°	0.0°
C13	C9	N3	N2	173.6°	179.7°
C9	C13	C14	N4	167.7°	32.5°
C13	C9	N2	C5	162.3°	174.4°
C9	C13	C12	H8	179.5°	180.0°
C13	C9	N2	H10	17.8°	5.6°
N3	C9	N2	C5	24.1°	5.9°
C9	N3	C10	H7	179.2°	180.0°
N3	C9	N2	H10	155.9°	174.1°
C9	N2	C5	H10	180.0°	180.0°
C9	N2	C5	C6	81.8°	146.7°
C9	N2	C5	C4	81.0°	33.3°
N2	C5	C6	C4	165.3°	179.9°
N2	C5	C6	C7	163.2°	179.9°
N2	C5	C4	C3	160.5°	179.9°
N2	C5	C4	H4	19.6°	0.0°
N2	C5	C6	H5	16.8°	0.1°
C5	C6	C7	H5	180.0°	180.0°
C6	C5	C4	C3	0.3°	0.0°
C5	C6	C7	C8	2.1°	0.1°
C6	C5	C4	H4	179.7°	179.9°
C5	C6	C7	H6	177.9°	179.9°
C6	C5	N2	H10	98.1°	33.3°
C4	C5	C6	C7	2.1°	0.0°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	C8	1.5°	0.0°
C5	C4	C3	N1	177.3°	179.9°
C4	C5	C6	H5	177.9°	180.0°
C4	C5	N2	H10	99.1°	146.7°
C6	C7	C8	H6	180.0°	179.9°
C6	C7	C8	C3	0.4°	0.1°
C6	C7	C8	N	177.4°	179.9°
C4	C3	C8	C7	1.4°	0.1°
C4	C3	C8	N1	179.0°	179.9°
C4	C3	C8	N	179.7°	179.9°
C4	C3	N1	C2	0.6°	0.1°
C4	C3	N1	C1	179.4°	179.8°
C7	C8	C3	N	178.3°	180.0°
C7	C8	C3	N1	177.7°	180.0°
C7	C8	N	C	4.0°	0.1°
C7	C8	N	C1	177.4°	179.9°
C8	C7	C6	H5	177.9°	179.9°
C8	C3	N1	C2	179.5°	180.0°
C8	C3	N1	C1	0.5°	0.1°
C3	C8	N	C	178.0°	179.9°
C3	C8	N	C1	0.6°	0.1°
C8	C3	C4	H4	178.6°	179.9°
C3	C8	C7	H6	179.6°	179.9°
N1	C3	C8	N	0.6°	0.0°
C3	N1	C2	C1	179.9°	179.9°
C3	N1	C1	N	0.1°	0.2°
C3	N1	C1	O	179.0°	180.0°
C3	N1	C2	H1	180.0°	90.0°
C3	N1	C2	H2	60.0°	150.0°
C3	N1	C2	H3	60.0°	30.0°
N1	C3	C4	H4	2.6°	0.2°
C8	N	C1	N1	0.3°	0.2°
C8	N	C	C1	178.4°	180.0°
C8	N	C1	O	179.4°	180.0°
N	C8	C7	H6	2.6°	0.1°
C8	N	C	H11	180.0°	90.0°
C8	N	C	H12	60.0°	150.0°
C8	N	C	H13	60.0°	29.9°
C2	N1	C1	N	179.8°	179.9°
C2	N1	C1	O	1.0°	0.1°
N1	C2	H1	H2	120.0°	120.0°
N1	C2	H1	H3	120.0°	120.0°
N1	C2	H2	H3	120.0°	120.0°
N1	C1	N	C	178.3°	179.8°
N1	C1	N	O	179.1°	179.8°
C1	N1	C2	H1	0.1°	90.1°
C1	N1	C2	H2	120.1°	29.8°
C1	N1	C2	H3	119.9°	149.9°
C	N	C1	O	0.9°	0.1°
N	C	H11	H12	120.0°	120.1°
N	C	H11	H13	120.0°	119.9°
N	C	H12	H13	120.0°	120.0°
C1	N	C	H11	1.6°	90.0°
C1	N	C	H12	121.6°	30.0°
C1	N	C	H13	118.4°	150.1°
H1	C2	H2	H3	120.0°	120.1°
H5	C6	C7	H6	2.1°	0.1°
H7	C10	C11	H9	0.6°	0.0°
H8	C12	C11	H9	0.7°	0.0°
H11	C	H12	H13	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:	6TOF