A1BQ2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.45Å
N	N1	sing	1.28Å	1.37Å	Aromatic
N1	C1	doub	1.32Å	1.33Å	Aromatic
C1	C2	sing	1.47Å	1.51Å
C2	O	doub	1.22Å	1.23Å
N2	C2	sing	1.35Å	1.33Å
C3	N2	sing	1.47Å	1.45Å
C4	C3	sing	1.53Å	1.51Å
C5	C4	sing	1.51Å	1.50Å
C5	C6	doub	1.34Å	1.34Å	Aromatic
C6	O1	sing	1.35Å	1.36Å	Aromatic
O1	C7	sing	1.34Å	1.35Å	Aromatic
C7	N3	doub	1.30Å	1.28Å	Aromatic
N3	C5	sing	1.34Å	1.38Å	Aromatic
C8	C1	sing	1.47Å	1.43Å	Aromatic
C8	C9	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.37Å	1.38Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	C8	sing	1.41Å	1.40Å	Aromatic
N	C13	sing	1.37Å	1.36Å	Aromatic
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C10	H11	sing	1.08Å	1.08Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C12	H13	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C9	H10	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	119.9°	124.3°
C	N	C13	128.1°	124.4°
N	C	H1	109.5°	109.5°
N	C	H	109.5°	109.5°
N	C	H2	109.5°	109.5°
N	N1	C1	105.7°	112.0°
N1	N	C13	112.0°	111.3°
N1	C1	C2	121.2°	126.9°
N1	C1	C8	110.9°	106.3°
C1	C2	O	120.7°	120.0°
C1	C2	N2	115.7°	120.0°
C2	C1	C8	127.8°	126.8°
O	C2	N2	123.6°	120.0°
C2	N2	C3	122.0°	120.0°
C2	N2	H3	119.0°	120.0°
N2	C3	C4	112.1°	109.4°
N2	C3	H5	108.8°	109.4°
N2	C3	H4	108.8°	109.5°
C3	N2	H3	119.0°	120.0°
C3	C4	C5	113.0°	109.4°
C3	C4	H6	108.6°	109.5°
C3	C4	H7	108.6°	109.5°
C4	C3	H5	108.8°	109.5°
C4	C3	H4	108.8°	109.5°
C4	C5	C6	129.5°	126.2°
C4	C5	N3	121.8°	126.1°
C5	C4	H6	108.6°	109.5°
C5	C4	H7	108.6°	109.5°
C5	C6	O1	108.9°	107.1°
C6	C5	N3	108.7°	107.7°
C5	C6	H8	125.6°	126.4°
C6	O1	C7	102.9°	107.8°
O1	C6	H8	125.5°	126.5°
O1	C7	N3	115.5°	108.7°
O1	C7	H9	122.3°	125.7°
C7	N3	C5	104.0°	108.7°
N3	C7	H9	122.2°	125.6°
C1	C8	C9	136.1°	135.5°
C1	C8	C13	104.6°	104.4°
C8	C9	C10	119.3°	119.6°
C9	C8	C13	119.3°	120.2°
C8	C9	H10	120.4°	120.2°
C9	C10	C11	120.8°	120.5°
C9	C10	H11	119.6°	119.7°
C10	C9	H10	120.4°	120.2°
C10	C11	C12	120.9°	120.8°
C11	C10	H11	119.6°	119.8°
C10	C11	H12	119.6°	119.6°
C11	C12	C13	118.1°	119.6°
C12	C11	H12	119.6°	119.6°
C11	C12	H13	121.0°	120.2°
C12	C13	C8	121.7°	119.3°
C12	C13	N	131.5°	134.7°
C13	C12	H13	121.0°	120.2°
C8	C13	N	106.7°	106.1°
H6	C4	H7	109.4°	109.5°
H1	C	H	109.4°	109.5°
H1	C	H2	109.5°	109.5°
H	C	H2	109.5°	109.5°
H5	C3	H4	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C13	179.5°	180.0°
C	N	N1	C1	178.9°	180.0°
C	N	C13	C12	3.8°	0.0°
C	N	C13	C8	178.1°	180.0°
N	C	H1	H	120.0°	120.0°
N	C	H1	H2	120.0°	120.0°
N	C	H	H2	120.0°	120.0°
N	N1	C1	C2	176.5°	180.0°
N	N1	C1	C8	0.4°	0.0°
N1	N	C13	C12	176.8°	180.0°
N1	N	C13	C8	1.3°	0.0°
N1	N	C	H1	0.0°	90.0°
N1	N	C	H	120.0°	150.0°
N1	N	C	H2	120.0°	30.0°
N1	C1	C2	C8	176.3°	180.0°
N1	C1	C2	O	159.2°	180.0°
N1	C1	C2	N2	20.1°	0.1°
N1	C1	C8	C9	178.6°	180.0°
N1	C1	C8	C13	1.2°	0.0°
C1	N1	N	C13	0.5°	0.0°
C1	C2	O	N2	179.3°	180.0°
C1	C2	N2	C3	168.0°	180.0°
C2	C1	C8	C9	2.0°	0.0°
C2	C1	C8	C13	175.5°	180.0°
C1	C2	N2	H3	12.0°	0.0°
O	C2	N2	C3	11.3°	0.0°
O	C2	C1	C8	17.1°	0.0°
O	C2	N2	H3	168.7°	180.0°
C2	N2	C3	H3	180.0°	180.0°
C2	N2	C3	C4	155.7°	180.0°
N2	C2	C1	C8	163.6°	180.0°
C2	N2	C3	H5	35.3°	60.0°
C2	N2	C3	H4	83.8°	60.0°
N2	C3	C4	H5	120.4°	119.9°
N2	C3	C4	H4	120.4°	120.0°
N2	C3	C4	C5	71.6°	180.0°
N2	C3	C4	H6	167.9°	60.0°
N2	C3	C4	H7	49.0°	60.0°
N2	C3	H5	H4	118.8°	120.0°
C3	C4	C5	H6	120.5°	120.0°
C3	C4	C5	H7	120.5°	120.0°
C3	C4	C5	C6	135.7°	125.1°
C3	C4	C5	N3	45.6°	55.1°
C3	C4	H6	H7	118.4°	120.0°
C4	C3	H5	H4	118.8°	120.1°
C4	C3	N2	H3	24.3°	0.0°
C4	C5	C6	N3	178.9°	179.8°
C4	C5	C6	O1	179.4°	179.9°
C4	C5	N3	C7	179.7°	179.9°
C5	C4	H6	H7	118.4°	120.0°
C4	C5	C6	H8	0.6°	0.2°
C5	C4	C3	H5	48.8°	60.0°
C5	C4	C3	H4	168.0°	60.1°
C5	C6	O1	H8	180.0°	179.9°
C5	C6	O1	C7	0.1°	0.1°
C6	C5	N3	C7	0.7°	0.1°
C6	C5	C4	H6	103.8°	114.9°
C6	C5	C4	H7	15.1°	5.1°
C6	O1	C7	N3	0.4°	0.1°
O1	C6	C5	N3	0.5°	0.1°
C6	O1	C7	H9	179.6°	180.0°
O1	C7	N3	H9	180.0°	180.0°
O1	C7	N3	C5	0.7°	0.0°
C7	O1	C6	H8	179.9°	179.9°
N3	C5	C4	H6	75.0°	64.9°
N3	C5	C4	H7	166.1°	175.1°
N3	C5	C6	H8	179.5°	180.0°
C5	N3	C7	H9	179.3°	180.0°
C1	C8	C9	C13	177.2°	180.0°
C1	C8	C9	C10	176.0°	180.0°
C1	C8	C13	C12	176.8°	180.0°
C1	C8	C13	N	1.4°	0.0°
C1	C8	C9	H10	4.0°	0.1°
C8	C9	C10	H10	180.0°	179.9°
C8	C9	C10	C11	0.6°	0.0°
C9	C8	C13	C12	1.1°	0.0°
C9	C8	C13	N	179.4°	180.0°
C8	C9	C10	H11	179.4°	180.0°
C9	C10	C11	H11	180.0°	180.0°
C9	C10	C11	C12	0.0°	0.0°
C10	C9	C8	C13	1.1°	0.0°
C9	C10	C11	H12	179.9°	180.0°
C10	C11	C12	H12	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H13	179.9°	180.0°
C11	C10	C9	H10	179.4°	179.9°
C11	C12	C13	H13	180.0°	180.0°
C11	C12	C13	C8	0.5°	0.0°
C11	C12	C13	N	178.3°	180.0°
C12	C11	C10	H11	179.9°	180.0°
C12	C13	C8	N	178.3°	180.0°
C13	C12	C11	H12	179.9°	179.9°
C8	C13	C12	H13	179.5°	180.0°
C13	C8	C9	H10	178.8°	179.9°
C13	N	C	H1	179.4°	90.0°
C13	N	C	H	60.6°	30.0°
C13	N	C	H2	59.4°	150.0°
N	C13	C12	H13	1.7°	0.0°
H6	C4	C3	H5	71.7°	180.0°
H6	C4	C3	H4	47.4°	60.0°
H7	C4	C3	H5	169.3°	60.0°
H7	C4	C3	H4	71.5°	180.0°
H11	C10	C11	H12	0.1°	0.0°
H11	C10	C9	H10	0.6°	0.0°
H1	C	H	H2	120.0°	120.0°
H12	C11	C12	H13	0.1°	0.0°
H5	C3	N2	H3	144.7°	120.0°
H4	C3	N2	H3	96.2°	120.0°

Release date:	2025-02-12
Definition date:	2025-01-14
Last modified:	2025-02-07
Release status:	REL
Processing site:	RCSB
Derived from:	7HZP