A1BQ9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
N	N1	sing	1.28Å	1.37Å	Aromatic
N1	C1	doub	1.32Å	1.34Å	Aromatic
C1	C2	sing	1.47Å	1.48Å
O	C2	doub	1.22Å	1.23Å
C2	N2	sing	1.35Å	1.34Å
N2	C3	sing	1.47Å	1.45Å
C3	C4	sing	1.53Å	1.51Å
F	C4	sing	1.40Å	1.38Å
C4	F1	sing	1.40Å	1.38Å
C5	C4	sing	1.51Å	1.55Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.39Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.37Å	Aromatic
C8	C9	sing	1.38Å	1.37Å	Aromatic
C9	N3	doub	1.32Å	1.34Å	Aromatic
N3	C5	sing	1.32Å	1.34Å	Aromatic
C10	C1	sing	1.47Å	1.43Å	Aromatic
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.37Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
C15	C10	sing	1.41Å	1.40Å	Aromatic
N	C15	sing	1.37Å	1.37Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C13	H12	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	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C9	H9	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	119.7°	124.4°
C	N	C15	128.3°	124.4°
N	C	H1	109.5°	109.5°
N	C	H	109.4°	109.5°
N	C	H2	109.5°	109.5°
N	N1	C1	105.7°	112.0°
N1	N	C15	112.0°	111.3°
N1	C1	C2	120.7°	126.9°
N1	C1	C10	110.9°	106.3°
C1	C2	O	120.6°	120.0°
C1	C2	N2	115.3°	120.0°
C2	C1	C10	128.4°	126.8°
O	C2	N2	124.1°	120.0°
C2	N2	C3	122.3°	120.0°
C2	N2	H3	118.9°	120.0°
N2	C3	C4	109.6°	109.5°
N2	C3	H4	109.4°	109.5°
N2	C3	H5	109.4°	109.5°
C3	N2	H3	118.9°	120.0°
C3	C4	F	110.1°	109.5°
C3	C4	F1	111.6°	109.5°
C3	C4	C5	115.9°	109.5°
C4	C3	H4	109.4°	109.5°
C4	C3	H5	109.4°	109.5°
F	C4	F1	104.7°	109.4°
F	C4	C5	106.5°	109.5°
F1	C4	C5	107.4°	109.5°
C4	C5	C6	117.3°	119.6°
C4	C5	N3	120.1°	119.6°
C5	C6	C7	118.5°	119.2°
C6	C5	N3	122.2°	120.8°
C5	C6	H6	120.7°	120.4°
C6	C7	C8	119.9°	118.4°
C7	C6	H6	120.8°	120.4°
C6	C7	H7	120.1°	120.8°
C7	C8	C9	118.1°	119.2°
C8	C7	H7	120.1°	120.8°
C7	C8	H8	121.0°	120.4°
C8	C9	N3	123.4°	120.8°
C9	C8	H8	121.0°	120.4°
C8	C9	H9	118.3°	119.6°
C9	N3	C5	117.8°	121.7°
N3	C9	H9	118.3°	119.6°
C1	C10	C11	136.2°	135.5°
C1	C10	C15	104.6°	104.4°
C10	C11	C12	119.6°	119.7°
C11	C10	C15	119.1°	120.1°
C10	C11	H10	120.2°	120.2°
C11	C12	C13	120.6°	120.5°
C12	C11	H10	120.2°	120.1°
C11	C12	H11	119.7°	119.8°
C12	C13	C14	120.7°	120.7°
C12	C13	H12	119.6°	119.7°
C13	C12	H11	119.7°	119.7°
C13	C14	C15	118.4°	119.7°
C14	C13	H12	119.6°	119.6°
C13	C14	H13	120.8°	120.2°
C14	C15	C10	121.6°	119.3°
C14	C15	N	131.6°	134.7°
C15	C14	H13	120.8°	120.2°
C10	C15	N	106.8°	106.1°
H1	C	H	109.5°	109.4°
H1	C	H2	109.5°	109.5°
H	C	H2	109.5°	109.4°
H4	C3	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C15	179.3°	180.0°
C	N	N1	C1	179.7°	180.0°
C	N	C15	C14	0.1°	0.0°
C	N	C15	C10	180.0°	180.0°
N	C	H1	H	120.0°	120.0°
N	C	H1	H2	120.0°	120.1°
N	C	H	H2	120.0°	120.0°
N	N1	C1	C2	179.2°	180.0°
N	N1	C1	C10	0.1°	0.0°
N1	N	C15	C14	179.1°	180.0°
N1	N	C15	C10	0.8°	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	C10	178.9°	180.0°
N1	C1	C2	O	167.7°	180.0°
N1	C1	C2	N2	10.6°	0.0°
N1	C1	C10	C11	178.7°	180.0°
N1	C1	C10	C15	0.6°	0.0°
C1	N1	N	C15	0.5°	0.0°
C1	C2	O	N2	178.1°	180.0°
C1	C2	N2	C3	147.6°	180.0°
C2	C1	C10	C11	0.3°	0.0°
C2	C1	C10	C15	179.6°	180.0°
C1	C2	N2	H3	32.4°	0.0°
O	C2	N2	C3	30.6°	0.0°
O	C2	C1	C10	11.3°	0.0°
O	C2	N2	H3	149.4°	180.0°
C2	N2	C3	H3	180.0°	180.0°
C2	N2	C3	C4	135.1°	180.0°
N2	C2	C1	C10	170.5°	180.0°
C2	N2	C3	H4	15.1°	60.0°
C2	N2	C3	H5	104.9°	60.0°
N2	C3	C4	H4	120.0°	120.0°
N2	C3	C4	H5	120.0°	120.0°
N2	C3	C4	F	70.5°	60.0°
N2	C3	C4	F1	173.7°	60.0°
N2	C3	C4	C5	50.4°	180.0°
N2	C3	H4	H5	119.9°	120.0°
C3	C4	F	F1	120.0°	120.0°
C3	C4	F	C5	126.4°	120.0°
C3	C4	F1	C5	128.0°	120.0°
C3	C4	C5	C6	108.4°	180.0°
C3	C4	C5	N3	78.6°	0.0°
C4	C3	H4	H5	120.0°	120.0°
C4	C3	N2	H3	44.9°	0.0°
F	C4	F1	C5	113.0°	120.0°
F	C4	C5	C6	14.4°	60.0°
F	C4	C5	N3	158.6°	120.0°
F	C4	C3	H4	169.5°	180.0°
F	C4	C3	H5	49.5°	60.0°
F1	C4	C5	C6	126.2°	60.0°
F1	C4	C5	N3	46.9°	120.0°
F1	C4	C3	H4	53.7°	60.0°
F1	C4	C3	H5	66.3°	180.0°
C4	C5	C6	N3	172.9°	180.0°
C4	C5	C6	C7	170.0°	180.0°
C4	C5	N3	C9	171.0°	180.0°
C4	C5	C6	H6	10.0°	0.0°
C5	C4	C3	H4	69.6°	60.0°
C5	C4	C3	H5	170.4°	60.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C8	2.3°	0.1°
C6	C5	N3	C9	1.7°	0.0°
C5	C6	C7	H7	177.7°	179.9°
C6	C7	C8	H7	180.0°	179.8°
C6	C7	C8	C9	0.7°	0.1°
C7	C6	C5	N3	2.9°	0.0°
C6	C7	C8	H8	179.4°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	N3	0.6°	0.0°
C8	C7	C6	H6	177.7°	180.0°
C7	C8	C9	H9	179.4°	180.0°
C8	C9	N3	H9	180.0°	180.0°
C8	C9	N3	C5	0.1°	0.0°
C9	C8	C7	H7	179.4°	179.9°
N3	C9	C8	H8	179.4°	180.0°
N3	C5	C6	H6	177.1°	180.0°
C5	N3	C9	H9	179.9°	180.0°
C1	C10	C11	C15	179.3°	180.0°
C1	C10	C11	C12	179.6°	180.0°
C1	C10	C15	C14	179.1°	180.0°
C1	C10	C15	N	0.8°	0.0°
C1	C10	C11	H10	0.5°	0.0°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	C13	0.7°	0.0°
C11	C10	C15	C14	1.4°	0.0°
C11	C10	C15	N	178.6°	180.0°
C10	C11	C12	H11	179.3°	180.0°
C11	C12	C13	H11	180.0°	180.0°
C11	C12	C13	C14	0.5°	0.0°
C12	C11	C10	C15	0.3°	0.0°
C11	C12	C13	H12	179.5°	179.9°
C12	C13	C14	H12	180.0°	179.9°
C12	C13	C14	C15	0.5°	0.0°
C13	C12	C11	H10	179.3°	180.0°
C12	C13	C14	H13	179.5°	180.0°
C13	C14	C15	H13	180.0°	180.0°
C13	C14	C15	C10	1.5°	0.0°
C13	C14	C15	N	178.5°	180.0°
C14	C13	C12	H11	179.4°	180.0°
C14	C15	C10	N	180.0°	180.0°
C15	C14	C13	H12	179.5°	179.9°
C15	C10	C11	H10	179.7°	180.0°
C10	C15	C14	H13	178.5°	180.0°
C15	N	C	H1	179.1°	90.0°
C15	N	C	H	60.9°	30.0°
C15	N	C	H2	59.1°	150.0°
N	C15	C14	H13	1.5°	0.0°
H6	C6	C7	H7	2.3°	0.1°
H7	C7	C8	H8	0.6°	0.1°
H8	C8	C9	H9	0.6°	0.0°
H12	C13	C12	H11	0.5°	0.1°
H12	C13	C14	H13	0.6°	0.1°
H1	C	H	H2	120.0°	120.0°
H10	C11	C12	H11	0.7°	0.0°
H4	C3	N2	H3	164.9°	120.0°
H5	C3	N2	H3	75.1°	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:	7HZU