A1A68

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C6	sing	1.39Å	1.45Å	Aromatic
C5	C4	doub	1.33Å	1.37Å	Aromatic
C6	C7	doub	1.33Å	1.34Å	Aromatic
C4	C3	sing	1.51Å	1.50Å
C4	S1	sing	1.76Å	1.77Å	Aromatic
C3	C2	sing	1.53Å	1.55Å
C7	S1	sing	1.76Å	1.73Å	Aromatic
O1	C1	sing	1.43Å	1.38Å
C1	C2	sing	1.53Å	1.55Å
C2	N1	sing	1.46Å	1.45Å
N1	C8	sing	1.38Å	1.36Å
C8	C11	doub	1.40Å	1.42Å	Aromatic
C8	N2	sing	1.33Å	1.37Å	Aromatic
C12	C11	sing	1.46Å	1.42Å	Aromatic
C12	C13	doub	1.34Å	1.37Å	Aromatic
C11	C10	sing	1.41Å	1.40Å	Aromatic
N2	C9	doub	1.32Å	1.37Å	Aromatic
C13	N4	sing	1.37Å	1.43Å	Aromatic
C10	N4	sing	1.37Å	1.41Å	Aromatic
C10	N3	doub	1.33Å	1.37Å	Aromatic
C9	N3	sing	1.31Å	1.34Å	Aromatic
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å
N4	H14	sing	0.97Å	1.00Å
O1	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	C4	114.4°	114.9°
C5	C6	C7	113.7°	115.0°
C5	C6	H8	123.1°	122.5°
C6	C5	H7	122.8°	122.5°
C5	C4	C3	128.4°	125.2°
C5	C4	S1	107.7°	109.6°
C4	C5	H7	122.8°	122.6°
C6	C7	S1	110.2°	109.6°
C7	C6	H8	123.1°	122.6°
C6	C7	H9	124.9°	125.2°
C3	C4	S1	123.9°	125.2°
C4	C3	C2	116.4°	109.4°
C4	C3	H6	107.7°	109.5°
C4	C3	H5	107.7°	109.4°
C4	S1	C7	94.0°	91.0°
C3	C2	C1	107.3°	109.4°
C3	C2	N1	110.8°	109.5°
C2	C3	H6	107.7°	109.5°
C2	C3	H5	107.7°	109.5°
C3	C2	H1	108.8°	109.4°
S1	C7	H9	124.8°	125.2°
O1	C1	C2	107.0°	109.5°
O1	C1	H4	110.1°	109.4°
O1	C1	H3	110.1°	109.5°
C1	O1	H2	109.5°	114.0°
C1	C2	N1	110.9°	109.5°
C2	C1	H4	110.1°	109.4°
C2	C1	H3	110.1°	109.5°
C1	C2	H1	108.9°	109.5°
C2	N1	C8	126.3°	120.1°
N1	C2	H1	110.1°	109.5°
C2	N1	H10	105.1°	120.0°
N1	C8	C11	122.8°	120.9°
N1	C8	N2	117.3°	120.8°
C8	N1	H10	105.1°	120.0°
C11	C8	N2	119.9°	118.3°
C8	C11	C12	139.7°	135.1°
C8	C11	C10	114.1°	118.7°
C8	N2	C9	118.1°	121.0°
C11	C12	C13	108.4°	106.8°
C12	C11	C10	106.2°	106.2°
C11	C12	H12	125.8°	126.6°
C12	C13	N4	109.9°	109.8°
C13	C12	H12	125.8°	126.6°
C12	C13	H13	125.1°	125.0°
C11	C10	N4	110.8°	107.1°
C11	C10	N3	129.2°	118.5°
N2	C9	N3	128.8°	122.7°
N2	C9	H11	115.6°	118.6°
C13	N4	C10	104.6°	110.0°
N4	C13	H13	125.0°	125.1°
C13	N4	H14	127.7°	125.0°
N4	C10	N3	120.0°	134.3°
C10	N4	H14	127.7°	125.0°
C10	N3	C9	110.0°	120.7°
N3	C9	H11	115.6°	118.6°
H6	C3	H5	109.5°	109.5°
H4	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	C4	H7	180.0°	180.0°
C5	C6	C7	H8	180.0°	179.8°
C6	C5	C4	C3	180.0°	179.9°
C6	C5	C4	S1	0.7°	0.3°
C5	C6	C7	S1	0.6°	0.2°
C5	C6	C7	H9	179.4°	179.7°
C4	C5	C6	C7	0.9°	0.0°
C5	C4	C3	S1	179.2°	179.6°
C5	C4	C3	C2	125.4°	90.4°
C5	C4	S1	C7	0.3°	0.3°
C5	C4	C3	H6	4.4°	29.6°
C5	C4	C3	H5	113.6°	149.6°
C4	C5	C6	H8	179.1°	179.7°
C6	C7	S1	C4	0.2°	0.3°
C6	C7	S1	H9	180.0°	179.9°
C7	C6	C5	H7	179.1°	180.0°
C4	C3	C2	H6	121.0°	120.0°
C4	C3	C2	H5	121.0°	120.0°
C3	C4	S1	C7	179.7°	179.9°
C4	C3	C2	C1	172.0°	175.0°
C4	C3	C2	N1	66.9°	65.0°
C4	C3	H6	H5	116.9°	120.0°
C4	C3	C2	H1	54.3°	55.0°
C3	C4	C5	H7	0.0°	0.1°
S1	C4	C3	C2	53.8°	90.0°
S1	C4	C3	H6	174.8°	150.0°
S1	C4	C3	H5	67.2°	29.9°
S1	C4	C5	H7	179.3°	179.7°
C4	S1	C7	H9	179.9°	179.6°
C3	C2	C1	O1	66.2°	55.0°
C3	C2	C1	N1	121.1°	120.0°
C3	C2	C1	H1	117.6°	120.0°
C3	C2	N1	H1	120.4°	120.0°
C3	C2	N1	C8	153.9°	155.0°
C2	C3	H6	H5	116.8°	120.0°
C3	C2	C1	H4	174.1°	175.0°
C3	C2	C1	H3	53.4°	65.0°
C3	C2	N1	H10	83.8°	24.9°
S1	C7	C6	H8	179.4°	180.0°
O1	C1	C2	H4	119.6°	120.0°
O1	C1	C2	H3	119.6°	120.1°
O1	C1	C2	N1	172.7°	65.0°
O1	C1	H4	H3	121.1°	120.0°
O1	C1	C2	H1	51.4°	175.0°
C1	C2	N1	H1	120.6°	120.0°
C1	C2	N1	C8	87.1°	85.0°
C1	C2	C3	H6	51.0°	65.0°
C1	C2	C3	H5	67.0°	55.0°
C2	C1	H4	H3	121.2°	120.0°
C1	C2	N1	H10	35.1°	95.0°
C2	C1	O1	H2	180.0°	180.0°
C2	N1	C8	H10	122.3°	179.9°
C2	N1	C8	C11	176.6°	180.0°
C2	N1	C8	N2	3.5°	0.1°
N1	C2	C3	H6	172.1°	55.0°
N1	C2	C3	H5	54.1°	175.0°
N1	C2	C1	H4	53.1°	55.0°
N1	C2	C1	H3	67.7°	175.0°
N1	C8	C11	N2	179.9°	180.0°
N1	C8	C11	C12	0.8°	0.0°
N1	C8	C11	C10	180.0°	180.0°
N1	C8	N2	C9	179.9°	179.9°
C8	N1	C2	H1	33.5°	35.0°
C8	C11	C12	C10	179.2°	180.0°
C8	C11	C12	C13	180.0°	180.0°
C11	C8	N2	C9	0.0°	0.0°
C8	C11	C10	N4	179.7°	180.0°
C8	C11	C10	N3	0.2°	0.0°
C8	C11	C12	H12	0.0°	0.1°
C11	C8	N1	H10	61.1°	0.1°
N2	C8	C11	C12	179.1°	180.0°
N2	C8	C11	C10	0.1°	0.0°
C8	N2	C9	N3	0.0°	0.0°
C8	N2	C9	H11	180.0°	180.0°
N2	C8	N1	H10	118.8°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	N4	0.9°	0.1°
C12	C11	C10	N4	0.3°	0.0°
C12	C11	C10	N3	179.3°	180.0°
C11	C12	C13	H13	179.1°	180.0°
C13	C12	C11	C10	0.7°	0.0°
C12	C13	N4	H13	180.0°	179.9°
C12	C13	N4	C10	0.7°	0.1°
C12	C13	N4	H14	179.3°	180.0°
C11	C10	N4	C13	0.2°	0.1°
C11	C10	N4	N3	179.6°	179.9°
C11	C10	N3	C9	0.2°	0.0°
C10	C11	C12	H12	179.3°	180.0°
C11	C10	N4	H14	179.7°	180.0°
N2	C9	N3	C10	0.1°	0.0°
N2	C9	N3	H11	180.0°	179.9°
C13	N4	C10	H14	180.0°	179.9°
C13	N4	C10	N3	179.9°	180.0°
N4	C13	C12	H12	179.1°	180.0°
N4	C10	N3	C9	179.7°	179.9°
C10	N4	C13	H13	179.3°	180.0°
C10	N3	C9	H11	179.9°	179.9°
N3	C10	N4	H14	0.1°	0.1°
H6	C3	C2	H1	66.7°	175.0°
H5	C3	C2	H1	175.3°	65.0°
H8	C6	C5	H7	0.9°	0.3°
H8	C6	C7	H9	0.6°	0.1°
H12	C12	C13	H13	0.9°	0.1°
H4	C1	C2	H1	68.3°	65.0°
H4	C1	O1	H2	60.4°	60.0°
H3	C1	C2	H1	171.0°	54.9°
H3	C1	O1	H2	60.4°	60.0°
H13	C13	N4	H14	0.7°	0.1°
H1	C2	N1	H10	155.8°	144.9°

Release date:	2025-06-11
Definition date:	2024-09-16
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HD8