A1B8Q

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.22Å	1.23Å
C1	N1	sing	1.35Å	1.35Å
N1	C2	sing	1.40Å	1.42Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C8	sing	1.51Å	1.50Å
C8	N2	sing	1.48Å	1.47Å
N2	C9	sing	1.48Å	1.47Å
C1	C10	sing	1.47Å	1.50Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.38Å	Aromatic
C12	F1	sing	1.35Å	1.36Å
C12	C13	doub	1.38Å	1.37Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C14	N3	sing	1.37Å	1.35Å	Aromatic
N3	N4	sing	1.29Å	1.34Å	Aromatic
N4	N5	doub	1.29Å	1.31Å	Aromatic
N5	C15	sing	1.35Å	1.38Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C10	C15	sing	1.41Å	1.41Å	Aromatic
C5	C9	sing	1.51Å	1.50Å
C14	C15	doub	1.41Å	1.40Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
N3	H12	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C13	H11	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
N2	H7	sing	1.01Å	1.00Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	N1	122.9°	120.0°
O1	C1	C10	119.7°	120.0°
C1	N1	C2	127.0°	120.0°
N1	C1	C10	117.4°	120.0°
C1	N1	H1	116.5°	120.0°
N1	C2	C3	120.6°	120.1°
N1	C2	C7	118.8°	120.1°
C2	N1	H1	116.5°	120.0°
C2	C3	C4	120.5°	119.9°
C3	C2	C7	120.5°	119.8°
C2	C3	H2	119.7°	120.0°
C3	C4	C5	118.9°	120.1°
C3	C4	H3	120.5°	120.0°
C4	C3	H2	119.8°	120.0°
C4	C5	C6	120.8°	120.1°
C4	C5	C9	129.8°	131.7°
C5	C4	H3	120.5°	119.9°
C5	C6	C7	120.7°	120.0°
C5	C6	C8	109.4°	108.2°
C6	C5	C9	109.2°	108.2°
C7	C6	C8	129.9°	131.7°
C6	C7	C2	118.5°	120.0°
C6	C7	H4	120.7°	120.0°
C6	C8	N2	101.5°	105.7°
C6	C8	H5	111.4°	110.2°
C6	C8	H6	111.4°	110.2°
C8	N2	C9	108.4°	103.9°
N2	C8	H5	111.4°	110.2°
N2	C8	H6	111.4°	110.2°
C8	N2	H7	109.8°	111.0°
N2	C9	C5	101.3°	105.7°
C9	N2	H7	109.7°	111.0°
N2	C9	H8	111.5°	110.2°
N2	C9	H9	111.5°	110.2°
C1	C10	C11	121.5°	120.3°
C1	C10	C15	121.1°	120.3°
C10	C11	C12	120.4°	120.3°
C11	C10	C15	117.4°	119.4°
C10	C11	H10	119.8°	119.8°
C11	C12	F1	119.5°	119.6°
C11	C12	C13	123.0°	120.7°
C12	C11	H10	119.8°	119.8°
F1	C12	C13	117.6°	119.6°
C12	C13	C14	117.4°	120.1°
C12	C13	H11	121.3°	120.0°
C13	C14	N3	134.2°	134.8°
C13	C14	C15	121.1°	120.0°
C14	C13	H11	121.3°	120.0°
C14	N3	N4	110.7°	108.1°
N3	C14	C15	104.7°	105.2°
C14	N3	H12	124.7°	126.0°
N3	N4	N5	108.6°	111.7°
N4	N3	H12	124.6°	126.0°
N4	N5	C15	108.7°	109.3°
N5	C15	C10	132.0°	134.7°
N5	C15	C14	107.3°	105.8°
C2	C7	H4	120.8°	120.0°
C10	C15	C14	120.7°	119.5°
C5	C9	H8	111.5°	110.3°
C5	C9	H9	111.5°	110.2°
H5	C8	H6	109.5°	110.2°
H8	C9	H9	109.5°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	N1	C10	178.0°	180.0°
O1	C1	N1	C2	8.9°	4.6°
O1	C1	C10	C11	156.1°	180.0°
O1	C1	C10	C15	24.2°	0.0°
O1	C1	N1	H1	171.1°	175.6°
C1	N1	C2	H1	180.0°	179.8°
C1	N1	C2	C3	26.7°	145.0°
N1	C1	C10	C11	25.8°	0.0°
C1	N1	C2	C7	149.4°	35.5°
N1	C1	C10	C15	153.9°	179.9°
N1	C2	C3	C7	176.0°	179.6°
N1	C2	C3	C4	178.6°	179.9°
N1	C2	C7	C6	178.6°	179.8°
C2	N1	C1	C10	173.1°	175.4°
N1	C2	C7	H4	1.4°	0.2°
N1	C2	C3	H2	1.4°	0.1°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	2.7°	0.5°
C3	C2	C7	C6	2.6°	0.2°
C3	C2	N1	H1	153.3°	34.8°
C2	C3	C4	H3	177.3°	179.8°
C3	C2	C7	H4	177.4°	179.8°
C3	C4	C5	H3	180.0°	179.6°
C3	C4	C5	C6	3.0°	0.3°
C4	C3	C2	C7	2.6°	0.5°
C3	C4	C5	C9	177.5°	179.8°
C4	C5	C6	C9	175.5°	180.0°
C4	C5	C6	C7	3.1°	0.0°
C4	C5	C6	C8	177.5°	180.0°
C4	C5	C9	N2	164.8°	162.5°
C5	C4	C3	H2	177.3°	179.5°
C4	C5	C9	H8	76.6°	78.4°
C4	C5	C9	H9	46.1°	43.5°
C5	C6	C7	C8	179.2°	179.9°
C5	C6	C8	N2	17.1°	17.5°
C6	C5	C9	N2	20.3°	17.5°
C5	C6	C7	C2	2.9°	0.0°
C6	C5	C4	H3	177.0°	179.9°
C5	C6	C7	H4	177.1°	180.0°
C5	C6	C8	H5	101.6°	136.6°
C5	C6	C8	H6	135.8°	101.5°
C6	C5	C9	H8	98.4°	101.6°
C6	C5	C9	H9	138.9°	136.6°
C7	C6	C8	N2	162.1°	162.5°
C6	C7	C2	H4	180.0°	180.0°
C7	C6	C5	C9	178.6°	180.0°
C7	C6	C8	H5	79.1°	43.4°
C7	C6	C8	H6	43.5°	78.4°
C6	C8	N2	H5	118.7°	119.1°
C6	C8	N2	H6	118.7°	119.1°
C6	C8	N2	C9	30.6°	27.6°
C8	C6	C7	C2	177.9°	180.0°
C8	C6	C5	C9	2.0°	0.0°
C8	C6	C7	H4	2.0°	0.0°
C6	C8	H5	H6	123.7°	121.9°
C6	C8	N2	H7	150.3°	91.7°
C8	N2	C9	H7	119.8°	119.3°
C8	N2	C9	C5	31.7°	27.6°
N2	C8	H5	H6	123.7°	121.8°
C8	N2	C9	H8	87.0°	91.5°
C8	N2	C9	H9	150.4°	146.7°
N2	C9	C5	H8	118.7°	119.1°
N2	C9	C5	H9	118.7°	119.0°
C9	N2	C8	H5	88.1°	146.7°
C9	N2	C8	H6	149.3°	91.4°
N2	C9	H8	H9	123.8°	121.8°
C1	C10	C11	C15	179.7°	180.0°
C1	C10	C11	C12	177.8°	180.0°
C1	C10	C15	N5	3.0°	0.2°
C1	C10	C15	C14	179.4°	180.0°
C10	C1	N1	H1	6.9°	4.5°
C1	C10	C11	H10	2.2°	0.0°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	F1	177.8°	180.0°
C10	C11	C12	C13	3.6°	0.1°
C11	C10	C15	N5	176.7°	179.7°
C11	C10	C15	C14	0.9°	0.0°
C11	C12	F1	C13	178.7°	180.0°
C11	C12	C13	C14	2.9°	0.1°
C12	C11	C10	C15	2.5°	0.0°
C11	C12	C13	H11	177.1°	180.0°
F1	C12	C13	C14	178.5°	180.0°
F1	C12	C13	H11	1.5°	0.0°
F1	C12	C11	H10	2.2°	0.0°
C12	C13	C14	H11	180.0°	179.9°
C12	C13	C14	N3	179.0°	180.0°
C12	C13	C14	C15	1.2°	0.0°
C13	C12	C11	H10	176.4°	179.9°
C13	C14	N3	C15	178.0°	180.0°
C13	C14	N3	N4	178.2°	180.0°
C13	C14	C15	N5	177.8°	179.8°
C13	C14	C15	C10	0.3°	0.0°
C13	C14	N3	H12	1.9°	0.2°
C14	N3	N4	H12	180.0°	179.7°
C14	N3	N4	N5	0.7°	0.2°
N3	C14	C15	N5	0.5°	0.2°
N3	C14	C15	C10	178.6°	180.0°
N3	C14	C13	H11	1.0°	0.1°
N3	N4	N5	C15	1.1°	0.4°
N4	N3	C14	C15	0.1°	0.0°
N4	N5	C15	C10	178.8°	179.9°
N4	N5	C15	C14	1.0°	0.3°
N5	N4	N3	H12	179.3°	179.9°
N5	C15	C10	C14	177.6°	179.8°
C7	C2	N1	H1	30.6°	144.7°
C7	C2	C3	H2	177.4°	179.5°
C15	C10	C11	H10	177.5°	180.0°
C9	C5	C4	H3	2.5°	0.1°
C5	C9	N2	H7	151.5°	91.7°
C5	C9	H8	H9	123.8°	121.9°
C15	C14	N3	H12	179.9°	179.7°
C15	C14	C13	H11	178.8°	180.0°
H3	C4	C3	H2	2.7°	0.2°
H5	C8	N2	H7	31.7°	27.4°
H6	C8	N2	H7	90.9°	149.2°
H7	N2	C9	H8	32.8°	149.2°
H7	N2	C9	H9	89.8°	27.4°

Release date:	2025-04-23
Definition date:	2025-04-11
Last modified:	2025-04-18
Release status:	REL
Processing site:	RCSB
Derived from:	7I9X