A1BJ9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C10	sing	1.36Å	1.37Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.40Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C13	C8	sing	1.38Å	1.40Å	Aromatic
C13	F1	sing	1.35Å	1.34Å
C8	C7	sing	1.51Å	1.50Å
O1	C1	doub	1.22Å	1.23Å
C7	N5	sing	1.46Å	1.45Å
N1	C1	sing	1.35Å	1.42Å
N5	C6	sing	1.38Å	1.38Å
C1	C2	sing	1.47Å	1.47Å
C6	C14	doub	1.40Å	1.44Å	Aromatic
C6	N4	sing	1.33Å	1.38Å	Aromatic
C2	C14	sing	1.47Å	1.46Å	Aromatic
C2	C3	doub	1.36Å	1.39Å	Aromatic
C14	C4	sing	1.40Å	1.43Å	Aromatic
N4	C5	doub	1.32Å	1.35Å	Aromatic
C3	N2	sing	1.36Å	1.35Å	Aromatic
C4	N2	sing	1.37Å	1.37Å	Aromatic
C4	N3	doub	1.33Å	1.35Å	Aromatic
C5	N3	sing	1.32Å	1.33Å	Aromatic
N2	H4	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
N5	H6	sing	0.97Å	1.00Å
O2	H10	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C10	C11	119.8°	120.0°
O2	C10	C9	118.1°	120.0°
C10	O2	H10	109.5°	114.0°
C10	C11	C12	117.8°	119.9°
C11	C10	C9	122.1°	120.0°
C10	C11	H11	121.1°	120.0°
C11	C12	C13	119.1°	120.0°
C11	C12	H12	120.5°	120.0°
C12	C11	H11	121.1°	120.0°
C10	C9	C8	121.9°	119.9°
C10	C9	H9	119.0°	120.1°
C12	C13	C8	124.0°	120.0°
C12	C13	F1	116.6°	120.0°
C13	C12	H12	120.5°	120.0°
C9	C8	C13	115.1°	120.1°
C9	C8	C7	122.7°	120.0°
C8	C9	H9	119.0°	120.0°
C8	C13	F1	119.4°	120.0°
C13	C8	C7	122.2°	120.0°
C8	C7	N5	115.7°	109.5°
C8	C7	H7	107.9°	109.5°
C8	C7	H8	107.9°	109.5°
O1	C1	N1	118.1°	120.0°
O1	C1	C2	119.0°	120.0°
C7	N5	C6	123.3°	120.0°
N5	C7	H7	107.9°	109.5°
N5	C7	H8	107.9°	109.4°
C7	N5	H6	105.9°	120.0°
N1	C1	C2	122.9°	120.0°
C1	N1	H1	120.0°	119.9°
C1	N1	H2	120.0°	120.0°
N5	C6	C14	123.9°	120.9°
N5	C6	N4	113.7°	120.8°
C6	N5	H6	105.9°	120.0°
C1	C2	C14	133.2°	126.9°
C1	C2	C3	119.9°	126.8°
C14	C6	N4	122.4°	118.3°
C6	C14	C2	144.6°	135.1°
C6	C14	C4	110.6°	118.9°
C6	N4	C5	118.4°	120.9°
C14	C2	C3	106.9°	106.3°
C2	C14	C4	104.7°	106.0°
C2	C3	N2	109.7°	109.6°
C2	C3	H3	125.1°	125.1°
C14	C4	N2	108.9°	107.4°
C14	C4	N3	128.3°	118.5°
N4	C5	N3	125.7°	122.7°
N4	C5	H5	117.1°	118.6°
C3	N2	C4	109.8°	110.6°
C3	N2	H4	125.1°	124.7°
N2	C3	H3	125.2°	125.2°
N2	C4	N3	122.9°	134.1°
C4	N2	H4	125.1°	124.7°
C4	N3	C5	114.6°	120.8°
N3	C5	H5	117.1°	118.7°
H7	C7	H8	109.5°	109.5°
H1	N1	H2	120.0°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C10	C11	C9	179.9°	180.0°
O2	C10	C11	C12	179.9°	179.9°
O2	C10	C9	C8	179.8°	180.0°
O2	C10	C9	H9	0.1°	0.3°
O2	C10	C11	H11	0.1°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.0°	0.2°
C11	C10	C9	C8	0.0°	0.0°
C11	C10	C9	H9	180.0°	179.7°
C10	C11	C12	H12	179.9°	179.7°
C11	C10	O2	H10	180.0°	90.0°
C12	C11	C10	C9	0.0°	0.1°
C11	C12	C13	H12	180.0°	179.5°
C11	C12	C13	C8	0.1°	0.4°
C11	C12	C13	F1	179.9°	179.4°
C10	C9	C8	H9	180.0°	179.7°
C10	C9	C8	C13	0.1°	0.2°
C10	C9	C8	C7	179.9°	179.7°
C9	C10	C11	H11	180.0°	180.0°
C9	C10	O2	H10	0.1°	90.0°
C12	C13	C8	C9	0.1°	0.5°
C12	C13	C8	F1	179.8°	179.9°
C12	C13	C8	C7	179.9°	179.5°
C13	C12	C11	H11	180.0°	179.8°
C9	C8	C13	C7	179.8°	180.0°
C9	C8	C13	F1	180.0°	179.4°
C9	C8	C7	N5	117.5°	105.0°
C9	C8	C7	H7	121.6°	135.0°
C9	C8	C7	H8	3.3°	15.0°
C13	C8	C7	N5	62.2°	75.1°
C13	C8	C9	H9	179.9°	180.0°
C8	C13	C12	H12	179.9°	180.0°
C13	C8	C7	H7	58.7°	45.0°
C13	C8	C7	H8	176.9°	165.0°
F1	C13	C8	C7	0.2°	0.6°
F1	C13	C12	H12	0.0°	0.1°
C8	C7	N5	H7	120.9°	120.0°
C8	C7	N5	H8	120.9°	120.0°
C8	C7	N5	C6	152.9°	180.0°
C7	C8	C9	H9	0.1°	0.0°
C8	C7	H7	H8	117.2°	120.0°
C8	C7	N5	H6	85.2°	0.0°
O1	C1	N1	C2	180.0°	179.9°
O1	C1	C2	C14	14.8°	36.2°
O1	C1	C2	C3	164.3°	143.9°
O1	C1	N1	H1	0.0°	179.9°
O1	C1	N1	H2	180.0°	0.1°
C7	N5	C6	H6	121.9°	180.0°
C7	N5	C6	C14	168.8°	174.4°
C7	N5	C6	N4	12.1°	6.3°
N5	C7	H7	H8	117.1°	120.0°
N1	C1	C2	C14	165.2°	143.9°
N1	C1	C2	C3	15.7°	36.0°
C1	N1	H1	H2	180.0°	180.0°
N5	C6	C14	N4	179.0°	179.2°
N5	C6	C14	C2	1.9°	0.6°
N5	C6	C14	C4	179.7°	180.0°
N5	C6	N4	C5	179.8°	180.0°
C6	N5	C7	H7	31.9°	60.0°
C6	N5	C7	H8	86.2°	60.0°
C1	C2	C14	C6	1.7°	0.4°
C1	C2	C14	C3	179.2°	179.9°
C1	C2	C14	C4	179.8°	179.8°
C1	C2	C3	N2	179.7°	179.9°
C1	C2	C3	H3	0.3°	0.0°
C2	C1	N1	H1	180.0°	0.0°
C2	C1	N1	H2	0.0°	180.0°
C6	C14	C2	C4	178.5°	179.4°
C6	C14	C2	C3	179.1°	179.7°
C14	C6	N4	C5	0.7°	0.8°
C6	C14	C4	N2	179.6°	180.0°
C6	C14	C4	N3	0.8°	0.4°
C14	C6	N5	H6	69.3°	5.6°
N4	C6	C14	C2	179.2°	179.8°
N4	C6	C14	C4	0.7°	0.8°
C6	N4	C5	N3	0.7°	0.4°
C6	N4	C5	H5	179.3°	179.6°
N4	C6	N5	H6	109.7°	173.7°
C14	C2	C3	N2	0.4°	0.0°
C2	C14	C4	N2	0.5°	0.4°
C2	C14	C4	N3	179.9°	179.9°
C14	C2	C3	H3	179.6°	179.9°
C3	C2	C14	C4	0.6°	0.3°
C2	C3	N2	H3	180.0°	179.9°
C2	C3	N2	C4	0.1°	0.3°
C2	C3	N2	H4	179.9°	180.0°
C14	C4	N2	C3	0.3°	0.4°
C14	C4	N2	N3	179.6°	179.6°
C14	C4	N3	C5	0.8°	0.0°
C14	C4	N2	H4	179.7°	179.8°
N4	C5	N3	C4	0.7°	0.0°
N4	C5	N3	H5	180.0°	180.0°
C3	N2	C4	H4	180.0°	179.7°
C3	N2	C4	N3	179.9°	180.0°
N2	C4	N3	C5	179.6°	179.5°
C4	N2	C3	H3	179.9°	179.8°
N3	C4	N2	H4	0.1°	0.3°
C4	N3	C5	H5	179.3°	180.0°
H4	N2	C3	H3	0.1°	0.1°
H12	C12	C11	H11	0.1°	0.3°
H7	C7	N5	H6	153.8°	120.0°
H8	C7	N5	H6	35.7°	120.0°

Release date:	2025-08-20
Definition date:	2024-12-09
Last modified:	2025-08-15
Release status:	REL
Processing site:	RCSB
Derived from:	7HQA