A1BKF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C10	doub	1.32Å	1.34Å	Aromatic
N2	C11	sing	1.33Å	1.36Å	Aromatic
C10	N1	sing	1.32Å	1.38Å	Aromatic
C11	N4	sing	1.37Å	1.41Å	Aromatic
C11	C12	doub	1.40Å	1.43Å	Aromatic
N4	C13	sing	1.36Å	1.43Å	Aromatic
N1	C9	doub	1.33Å	1.34Å	Aromatic
C12	C9	sing	1.41Å	1.43Å	Aromatic
C12	N3	sing	1.35Å	1.41Å	Aromatic
C9	S1	sing	1.76Å	1.81Å
C13	N3	doub	1.30Å	1.35Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
S1	C8	sing	1.81Å	1.93Å
C8	C7	sing	1.51Å	1.51Å
C7	C14	doub	1.38Å	1.41Å	Aromatic
C4	C3	doub	1.38Å	1.39Å	Aromatic
C14	C3	sing	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.53Å
C6	H8	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C8	H10	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
N4	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	N2	C11	109.3°	120.7°
N2	C10	N1	129.5°	122.5°
N2	C10	H11	115.2°	118.8°
N2	C11	N4	122.3°	134.9°
N2	C11	C12	128.8°	119.1°
C10	N1	C9	118.8°	121.2°
N1	C10	H11	115.2°	118.8°
N4	C11	C12	109.0°	106.0°
C11	N4	C13	102.6°	107.4°
C11	N4	H13	128.7°	126.3°
C11	C12	C9	114.4°	118.2°
C11	C12	N3	108.8°	107.1°
N4	C13	N3	114.6°	110.0°
N4	C13	H12	122.7°	125.0°
C13	N4	H13	128.7°	126.3°
N1	C9	C12	119.2°	118.5°
N1	C9	S1	118.2°	120.8°
C9	C12	N3	136.8°	134.7°
C12	C9	S1	122.6°	120.8°
C12	N3	C13	105.0°	109.5°
C9	S1	C8	116.6°	100.0°
N3	C13	H12	122.7°	125.0°
C5	C6	C7	121.0°	120.0°
C6	C5	C4	121.4°	120.0°
C5	C6	H8	119.5°	120.0°
C6	C5	H7	119.3°	119.9°
C6	C7	C8	122.2°	120.0°
C6	C7	C14	115.8°	120.0°
C7	C6	H8	119.5°	120.0°
C5	C4	C3	119.9°	120.0°
C5	C4	H6	120.0°	120.0°
C4	C5	H7	119.3°	120.0°
S1	C8	C7	115.3°	109.4°
S1	C8	H10	108.0°	109.5°
S1	C8	H9	108.0°	109.5°
C8	C7	C14	122.0°	120.0°
C7	C8	H10	108.0°	109.4°
C7	C8	H9	108.0°	109.4°
C7	C14	C3	124.6°	120.0°
C7	C14	H14	117.7°	120.0°
C4	C3	C14	117.3°	120.0°
C4	C3	C2	119.4°	120.0°
C3	C4	H6	120.1°	120.0°
C14	C3	C2	123.3°	120.0°
C3	C14	H14	117.7°	120.0°
C3	C2	C1	115.1°	109.5°
C3	C2	H4	108.0°	109.5°
C3	C2	H5	108.0°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.4°
C1	C2	H4	108.1°	109.5°
C1	C2	H5	108.0°	109.5°
H2	C1	H1	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H4	C2	H5	109.5°	109.4°
H10	C8	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C10	N1	H11	180.0°	180.0°
C10	N2	C11	N4	179.8°	179.9°
C10	N2	C11	C12	0.3°	0.0°
N2	C10	N1	C9	0.1°	0.0°
C11	N2	C10	N1	0.0°	0.0°
N2	C11	N4	C12	179.6°	180.0°
N2	C11	N4	C13	179.8°	180.0°
N2	C11	C12	C9	0.5°	0.0°
N2	C11	C12	N3	180.0°	180.0°
C11	N2	C10	H11	180.0°	180.0°
N2	C11	N4	H13	0.2°	0.0°
C10	N1	C9	C12	0.1°	0.1°
C10	N1	C9	S1	179.7°	180.0°
C11	N4	C13	H13	180.0°	180.0°
N4	C11	C12	C9	179.9°	180.0°
N4	C11	C12	N3	0.5°	0.0°
C11	N4	C13	N3	0.1°	0.0°
C11	N4	C13	H12	180.0°	180.0°
C12	C11	N4	C13	0.3°	0.0°
C11	C12	C9	N1	0.4°	0.1°
C11	C12	C9	N3	179.2°	180.0°
C11	C12	C9	S1	179.5°	180.0°
C11	C12	N3	C13	0.5°	0.0°
C12	C11	N4	H13	179.7°	180.0°
N4	C13	N3	C12	0.3°	0.0°
N4	C13	N3	H12	180.0°	180.0°
N1	C9	C12	S1	179.8°	179.9°
N1	C9	C12	N3	179.6°	179.9°
N1	C9	S1	C8	44.1°	0.1°
C9	N1	C10	H11	179.9°	180.0°
C9	C12	N3	C13	179.7°	180.0°
C12	C9	S1	C8	135.7°	180.0°
N3	C12	C9	S1	0.3°	0.0°
C12	N3	C13	H12	179.7°	180.0°
C9	S1	C8	C7	113.5°	180.0°
C9	S1	C8	H10	7.4°	60.0°
C9	S1	C8	H9	125.7°	60.1°
N3	C13	N4	H13	179.9°	180.0°
C5	C6	C7	H8	180.0°	179.7°
C6	C5	C4	H7	180.0°	179.8°
C5	C6	C7	C8	179.4°	180.0°
C5	C6	C7	C14	0.9°	0.3°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C4	H6	179.8°	180.0°
C7	C6	C5	C4	0.4°	0.3°
C6	C7	C8	S1	110.9°	90.1°
C6	C7	C8	C14	178.4°	179.7°
C6	C7	C14	C3	0.8°	0.0°
C6	C7	C14	H14	179.2°	179.9°
C7	C6	C5	H7	179.5°	179.9°
C6	C7	C8	H10	10.0°	149.9°
C6	C7	C8	H9	128.3°	29.9°
C5	C4	C3	H6	180.0°	180.0°
C5	C4	C3	C14	0.4°	0.3°
C5	C4	C3	C2	180.0°	180.0°
C4	C5	C6	H8	179.6°	180.0°
S1	C8	C7	H10	120.8°	120.0°
S1	C8	C7	H9	120.8°	120.0°
S1	C8	C7	C14	67.5°	90.3°
S1	C8	H10	H9	117.3°	120.1°
C8	C7	C14	C3	179.3°	179.7°
C8	C7	C6	H8	0.6°	0.3°
C8	C7	C14	H14	0.7°	0.2°
C7	C8	H10	H9	117.4°	120.0°
C7	C14	C3	C4	0.1°	0.2°
C7	C14	C3	H14	180.0°	180.0°
C7	C14	C3	C2	179.4°	180.0°
C14	C7	C6	H8	179.1°	180.0°
C14	C7	C8	H10	171.6°	29.7°
C14	C7	C8	H9	53.3°	149.7°
C4	C3	C14	C2	179.6°	179.8°
C4	C3	C2	C1	28.6°	89.8°
C4	C3	C14	H14	179.8°	179.8°
C4	C3	C2	H4	92.2°	30.3°
C4	C3	C2	H5	149.4°	150.3°
C3	C4	C5	H7	179.8°	179.8°
C14	C3	C2	C1	151.8°	90.0°
C14	C3	C2	H4	87.4°	150.0°
C14	C3	C2	H5	31.0°	30.0°
C14	C3	C4	H6	179.7°	179.7°
C3	C2	C1	H4	120.8°	120.1°
C3	C2	C1	H5	120.8°	120.0°
C2	C3	C14	H14	0.6°	0.0°
C3	C2	C1	H2	180.0°	60.0°
C3	C2	C1	H1	60.0°	60.0°
C3	C2	C1	H3	60.0°	180.0°
C3	C2	H4	H5	117.4°	120.0°
C2	C3	C4	H6	0.1°	0.0°
C2	C1	H2	H1	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C1	C2	H4	H5	117.4°	120.0°
H8	C6	C5	H7	0.5°	0.3°
H2	C1	H1	H3	120.0°	120.0°
H2	C1	C2	H4	59.2°	179.9°
H2	C1	C2	H5	59.2°	60.0°
H1	C1	C2	H4	179.2°	60.0°
H1	C1	C2	H5	60.8°	180.0°
H3	C1	C2	H4	60.8°	60.0°
H3	C1	C2	H5	179.2°	60.0°
H12	C13	N4	H13	0.0°	0.0°
H6	C4	C5	H7	0.2°	0.2°

Release date:	2025-08-20
Definition date:	2024-12-09
Last modified:	2025-08-15
Release status:	REL
Processing site:	RCSB
Derived from:	7HQ7