A1A2H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	S1	sing	1.81Å	1.89Å
C6	C5	sing	1.51Å	1.50Å
S1	C7	sing	1.76Å	1.81Å
C5	N4	doub	1.31Å	1.36Å	Aromatic
C5	N1	sing	1.35Å	1.46Å	Aromatic
C12	C13	doub	1.38Å	1.40Å	Aromatic
C12	C4	sing	1.39Å	1.41Å	Aromatic
N4	N3	sing	1.28Å	1.34Å	Aromatic
C13	C1	sing	1.38Å	1.39Å	Aromatic
N1	C4	sing	1.40Å	1.50Å
N1	N2	sing	1.41Å	1.40Å	Aromatic
N3	N2	doub	1.29Å	1.25Å	Aromatic
C4	C3	doub	1.39Å	1.41Å	Aromatic
C7	S2	sing	1.76Å	1.76Å	Aromatic
C7	N5	doub	1.30Å	1.32Å	Aromatic
S2	C8	sing	1.76Å	1.88Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
N5	N6	sing	1.38Å	1.35Å	Aromatic
C11	C9	sing	1.53Å	1.53Å
C11	C10	sing	1.53Å	1.50Å
C8	N6	doub	1.30Å	1.34Å	Aromatic
C8	N7	sing	1.39Å	1.38Å
C9	N7	sing	1.47Å	1.46Å
C9	C10	sing	1.53Å	1.52Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C1	H1	sing	1.08Å	1.08Å
C9	H7	sing	1.09Å	1.10Å
N7	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	C6	C5	116.3°	109.4°
C6	S1	C7	114.3°	103.0°
S1	C6	H4	107.7°	109.5°
S1	C6	H5	107.7°	109.4°
C6	C5	N4	127.6°	126.3°
C6	C5	N1	126.6°	126.4°
C5	C6	H4	107.7°	109.5°
C5	C6	H5	107.7°	109.5°
S1	C7	S2	127.9°	125.4°
S1	C7	N5	121.7°	125.4°
N4	C5	N1	105.8°	107.3°
C5	N4	N3	107.1°	110.6°
C5	N1	C4	132.7°	127.4°
C5	N1	N2	104.3°	105.3°
C13	C12	C4	120.8°	119.9°
C12	C13	C1	121.1°	120.1°
C12	C13	H13	119.4°	120.0°
C13	C12	H12	119.6°	120.1°
C12	C4	N1	122.1°	120.1°
C12	C4	C3	117.5°	119.9°
C4	C12	H12	119.6°	120.0°
N4	N3	N2	114.0°	110.2°
C13	C1	C2	118.3°	120.1°
C1	C13	H13	119.4°	119.9°
C13	C1	H1	120.9°	120.0°
C4	N1	N2	123.0°	127.4°
N1	C4	C3	120.4°	120.0°
N1	N2	N3	108.8°	106.6°
C4	C3	C2	121.1°	119.9°
C4	C3	H3	119.5°	120.1°
S2	C7	N5	110.4°	109.2°
C7	S2	C8	89.4°	90.4°
C7	N5	N6	116.9°	115.6°
S2	C8	N6	105.7°	109.2°
S2	C8	N7	124.2°	125.4°
C1	C2	C3	121.2°	120.0°
C1	C2	H2	119.4°	120.0°
C2	C1	H1	120.9°	119.9°
C3	C2	H2	119.4°	120.0°
C2	C3	H3	119.4°	120.0°
N5	N6	C8	117.7°	115.6°
C9	C11	C10	60.3°	60.0°
C11	C9	N7	120.3°	117.5°
C11	C9	C10	58.6°	60.0°
C9	C11	H11	119.9°	117.5°
C9	C11	H10	119.9°	117.5°
C11	C9	H7	114.6°	117.5°
C11	C10	C9	61.0°	60.0°
C11	C10	H8	119.8°	117.5°
C11	C10	H9	119.8°	117.5°
C10	C11	H11	120.0°	117.5°
C10	C11	H10	119.9°	117.5°
N6	C8	N7	130.2°	125.4°
C8	N7	C9	127.6°	120.0°
C8	N7	H6	104.8°	120.0°
N7	C9	C10	120.4°	117.5°
N7	C9	H7	115.9°	115.5°
C9	N7	H6	104.8°	120.0°
C9	C10	H8	119.8°	117.5°
C9	C10	H9	119.8°	117.4°
C10	C9	H7	114.8°	117.5°
H8	C10	H9	109.5°	115.6°
H11	C11	H10	109.5°	115.6°
H4	C6	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C6	C5	H4	121.0°	120.0°
S1	C6	C5	H5	121.0°	119.9°
S1	C6	C5	N4	96.9°	84.0°
S1	C6	C5	N1	83.1°	96.2°
C6	S1	C7	S2	89.8°	180.0°
C6	S1	C7	N5	89.4°	0.3°
S1	C6	H4	H5	116.9°	120.0°
C5	C6	S1	C7	49.9°	180.0°
C6	C5	N4	N1	180.0°	179.8°
C6	C5	N4	N3	180.0°	180.0°
C6	C5	N1	C4	0.1°	0.2°
C6	C5	N1	N2	180.0°	179.9°
C5	C6	H4	H5	116.9°	120.1°
S1	C7	S2	N5	179.3°	179.7°
S1	C7	S2	C8	179.6°	179.7°
S1	C7	N5	N6	179.6°	179.7°
C7	S1	C6	H4	170.9°	60.0°
C7	S1	C6	H5	71.1°	60.0°
N4	C5	N1	C4	179.9°	180.0°
N4	C5	N1	N2	0.0°	0.2°
C5	N4	N3	N2	0.0°	0.0°
N4	C5	C6	H4	24.1°	156.0°
N4	C5	C6	H5	142.1°	35.9°
C5	N1	C4	C12	46.2°	42.4°
N1	C5	N4	N3	0.0°	0.1°
C5	N1	C4	N2	179.9°	179.7°
C5	N1	N2	N3	0.0°	0.3°
C5	N1	C4	C3	134.9°	137.6°
N1	C5	C6	H4	155.9°	23.8°
N1	C5	C6	H5	37.9°	143.8°
C13	C12	C4	H12	180.0°	180.0°
C12	C13	C1	H13	180.0°	179.7°
C13	C12	C4	N1	179.6°	180.0°
C13	C12	C4	C3	0.7°	0.0°
C12	C13	C1	C2	0.1°	0.3°
C12	C13	C1	H1	179.9°	179.7°
C4	C12	C13	C1	0.4°	0.0°
C12	C4	N1	C3	178.9°	180.0°
C12	C4	N1	N2	133.9°	137.2°
C12	C4	C3	C2	0.6°	0.3°
C4	C12	C13	H13	179.5°	179.7°
C12	C4	C3	H3	179.4°	179.7°
N4	N3	N2	N1	0.0°	0.2°
C13	C1	C2	H1	180.0°	180.0°
C13	C1	C2	C3	0.0°	0.6°
C1	C13	C12	H12	179.6°	180.0°
C13	C1	C2	H2	180.0°	180.0°
C4	N1	N2	N3	179.9°	180.0°
N1	C4	C3	C2	179.5°	179.7°
N1	C4	C12	H12	0.4°	0.0°
N1	C4	C3	H3	0.4°	0.3°
N2	N1	C4	C3	45.0°	42.8°
C4	C3	C2	C1	0.2°	0.6°
C4	C3	C2	H3	180.0°	180.0°
C3	C4	C12	H12	179.3°	180.0°
C4	C3	C2	H2	179.8°	180.0°
S2	C7	N5	N6	0.3°	0.0°
C7	S2	C8	N6	0.2°	0.0°
C7	S2	C8	N7	179.9°	180.0°
N5	C7	S2	C8	0.3°	0.0°
C7	N5	N6	C8	0.2°	0.0°
S2	C8	N6	N5	0.1°	0.0°
S2	C8	N6	N7	179.7°	180.0°
S2	C8	N7	C9	18.1°	180.0°
S2	C8	N7	H6	104.2°	0.0°
C1	C2	C3	H2	180.0°	179.4°
C2	C1	C13	H13	179.9°	180.0°
C1	C2	C3	H3	179.8°	179.4°
C3	C2	C1	H1	179.9°	179.4°
N5	N6	C8	N7	179.7°	180.0°
C9	C11	C10	H11	109.6°	107.5°
C9	C11	C10	H10	109.6°	107.5°
C11	C9	N7	C8	71.9°	155.0°
C11	C9	N7	C10	69.1°	68.6°
C11	C9	N7	H7	145.1°	145.7°
C11	C9	C10	H7	104.8°	107.5°
C9	C11	C10	H8	109.8°	107.5°
C9	C11	C10	H9	109.8°	107.4°
C9	C11	H11	H10	144.5°	145.7°
C11	C9	N7	H6	50.5°	25.0°
C11	C10	H8	H9	144.2°	145.7°
C10	C11	H11	H10	144.6°	145.7°
N6	C8	N7	C9	161.4°	0.0°
N6	C8	N7	H6	76.2°	180.0°
C8	N7	C9	H6	122.4°	180.0°
C8	N7	C9	C10	141.0°	136.3°
C8	N7	C9	H7	73.2°	9.3°
N7	C9	C10	H7	146.1°	145.0°
N7	C9	C10	H8	141.1°	145.0°
N7	C9	C10	H9	0.7°	0.0°
N7	C9	C11	H11	141.1°	0.0°
N7	C9	C11	H10	0.3°	145.0°
C9	C10	H8	H9	144.2°	145.7°
C10	C9	N7	H6	18.7°	43.7°
H8	C10	C11	H11	0.2°	145.0°
H8	C10	C11	H10	140.7°	0.0°
H8	C10	C9	H7	5.0°	0.0°
H9	C10	C11	H11	140.7°	0.1°
H9	C10	C11	H10	0.2°	145.1°
H9	C10	C9	H7	145.5°	145.0°
H13	C13	C12	H12	0.4°	0.3°
H13	C13	C1	H1	0.1°	0.0°
H11	C11	C9	H7	4.4°	145.1°
H10	C11	C9	H7	145.3°	0.0°
H2	C2	C3	H3	0.3°	0.0°
H2	C2	C1	H1	0.0°	0.0°
H7	C9	N7	H6	164.4°	170.7°

Release date:	2025-06-11
Definition date:	2024-08-16
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HCB