A1A9R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C5	sing	1.32Å	1.41Å	Aromatic
N1	C4	doub	1.29Å	1.33Å	Aromatic
C5	C6	doub	1.34Å	1.37Å	Aromatic
C3	C4	sing	1.51Å	1.50Å
C3	C2	sing	1.53Å	1.54Å
C4	S1	sing	1.71Å	1.78Å	Aromatic
O1	C1	sing	1.43Å	1.41Å
C6	S1	sing	1.76Å	1.72Å	Aromatic
C1	C2	sing	1.53Å	1.56Å
C2	N2	sing	1.47Å	1.46Å
N2	C7	sing	1.38Å	1.38Å
C7	C10	doub	1.40Å	1.41Å	Aromatic
C7	N3	sing	1.33Å	1.36Å	Aromatic
C11	C10	sing	1.46Å	1.45Å	Aromatic
C11	C12	doub	1.34Å	1.39Å	Aromatic
C10	C9	sing	1.41Å	1.44Å	Aromatic
N3	C8	doub	1.32Å	1.37Å	Aromatic
C12	N5	sing	1.37Å	1.37Å	Aromatic
C9	N5	sing	1.37Å	1.36Å	Aromatic
C9	N4	doub	1.33Å	1.34Å	Aromatic
C8	N4	sing	1.32Å	1.34Å	Aromatic
N2	H9	sing	0.97Å	1.00Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H8	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
C11	H11	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
N5	H13	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)
C5	N1	C4	111.6°	117.1°
N1	C5	C6	116.3°	114.5°
N1	C5	H7	121.9°	122.7°
N1	C4	C3	121.8°	124.9°
N1	C4	S1	111.8°	110.1°
C5	C6	S1	108.9°	107.9°
C5	C6	H8	125.5°	126.0°
C6	C5	H7	121.8°	122.8°
C4	C3	C2	116.5°	109.5°
C3	C4	S1	126.4°	125.0°
C4	C3	H5	107.7°	109.5°
C4	C3	H6	107.7°	109.5°
C3	C2	C1	108.3°	109.5°
C3	C2	N2	111.0°	109.5°
C2	C3	H5	107.7°	109.5°
C2	C3	H6	107.7°	109.5°
C3	C2	H1	109.6°	109.5°
C4	S1	C6	91.4°	90.3°
O1	C1	C2	105.7°	109.4°
O1	C1	H4	110.4°	109.4°
O1	C1	H3	110.4°	109.5°
C1	O1	H2	109.5°	114.0°
S1	C6	H8	125.6°	126.1°
C1	C2	N2	108.1°	109.4°
C2	C1	H4	110.4°	109.4°
C2	C1	H3	110.4°	109.5°
C1	C2	H1	109.2°	109.4°
C2	N2	C7	123.7°	120.0°
C2	N2	H9	105.8°	120.0°
N2	C2	H1	110.6°	109.5°
N2	C7	C10	121.2°	120.8°
N2	C7	N3	118.7°	120.8°
C7	N2	H9	105.8°	120.0°
C10	C7	N3	120.0°	118.3°
C7	C10	C11	140.2°	135.1°
C7	C10	C9	114.7°	118.6°
C7	N3	C8	118.6°	121.0°
C10	C11	C12	108.0°	106.8°
C11	C10	C9	105.0°	106.3°
C10	C11	H11	126.0°	126.6°
C11	C12	N5	107.6°	109.8°
C11	C12	H12	126.2°	125.1°
C12	C11	H11	126.0°	126.6°
C10	C9	N5	107.8°	107.1°
C10	C9	N4	126.2°	118.6°
N3	C8	N4	126.9°	122.7°
N3	C8	H10	116.5°	118.7°
C12	N5	C9	111.6°	110.0°
N5	C12	H12	126.2°	125.1°
C12	N5	H13	124.2°	124.9°
N5	C9	N4	126.0°	134.3°
C9	N5	H13	124.2°	125.1°
C9	N4	C8	113.5°	120.7°
N4	C8	H10	116.6°	118.7°
H5	C3	H6	109.5°	109.4°
H4	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C5	C6	H7	180.0°	179.9°
C5	N1	C4	C3	179.6°	180.0°
C5	N1	C4	S1	0.1°	0.0°
N1	C5	C6	S1	0.4°	0.1°
N1	C5	C6	H8	179.7°	179.7°
C4	N1	C5	C6	0.2°	0.1°
N1	C4	C3	S1	179.5°	180.0°
N1	C4	C3	C2	133.7°	90.0°
N1	C4	S1	C6	0.2°	0.0°
N1	C4	C3	H5	12.7°	30.0°
N1	C4	C3	H6	105.3°	150.0°
C4	N1	C5	H7	179.8°	180.0°
C5	C6	S1	C4	0.3°	0.0°
C5	C6	S1	H8	180.0°	179.8°
C4	C3	C2	H5	121.0°	120.0°
C4	C3	C2	H6	121.0°	120.0°
C3	C4	S1	C6	179.7°	180.0°
C4	C3	C2	C1	178.5°	175.0°
C4	C3	C2	N2	63.0°	65.0°
C4	C3	H5	H6	116.8°	120.0°
C4	C3	C2	H1	59.4°	55.0°
C2	C3	C4	S1	46.8°	90.0°
C3	C2	C1	O1	60.1°	55.0°
C3	C2	C1	N2	120.3°	120.0°
C3	C2	C1	H1	119.3°	120.0°
C3	C2	N2	H1	121.8°	120.0°
C3	C2	N2	C7	149.6°	155.0°
C3	C2	N2	H9	88.4°	25.2°
C2	C3	H5	H6	116.8°	120.0°
C3	C2	C1	H4	179.5°	175.0°
C3	C2	C1	H3	59.3°	65.0°
S1	C4	C3	H5	167.8°	150.0°
S1	C4	C3	H6	74.2°	30.0°
C4	S1	C6	H8	179.7°	179.7°
O1	C1	C2	H4	119.4°	119.9°
O1	C1	C2	H3	119.4°	120.0°
O1	C1	C2	N2	179.5°	65.0°
O1	C1	H4	H3	121.8°	120.0°
O1	C1	C2	H1	59.2°	175.0°
S1	C6	C5	H7	179.7°	180.0°
C1	C2	N2	H1	119.5°	119.9°
C1	C2	N2	C7	91.7°	85.0°
C1	C2	N2	H9	30.3°	94.8°
C1	C2	C3	H5	57.4°	65.0°
C1	C2	C3	H6	60.6°	55.0°
C2	C1	H4	H3	121.7°	120.0°
C2	C1	O1	H2	180.0°	180.0°
C2	N2	C7	H9	122.0°	179.8°
C2	N2	C7	C10	173.1°	179.7°
C2	N2	C7	N3	7.1°	0.2°
N2	C2	C3	H5	176.0°	55.0°
N2	C2	C3	H6	58.0°	174.9°
N2	C2	C1	H4	60.1°	54.9°
N2	C2	C1	H3	61.0°	175.0°
N2	C7	C10	N3	179.8°	180.0°
N2	C7	C10	C11	0.7°	0.1°
N2	C7	C10	C9	179.7°	180.0°
N2	C7	N3	C8	179.9°	180.0°
C7	N2	C2	H1	27.8°	34.9°
C7	C10	C11	C9	179.1°	179.9°
C7	C10	C11	C12	179.6°	179.9°
C10	C7	N3	C8	0.1°	0.0°
C7	C10	C9	N5	179.6°	180.0°
C7	C10	C9	N4	0.2°	0.2°
C10	C7	N2	H9	64.9°	0.1°
C7	C10	C11	H11	0.4°	0.0°
N3	C7	C10	C11	179.1°	180.0°
N3	C7	C10	C9	0.0°	0.0°
C7	N3	C8	N4	0.1°	0.2°
N3	C7	N2	H9	114.9°	179.9°
C7	N3	C8	H10	180.0°	179.8°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	N5	0.6°	0.0°
C11	C10	C9	N5	0.2°	0.0°
C11	C10	C9	N4	179.6°	179.7°
C10	C11	C12	H12	179.3°	180.0°
C12	C11	C10	C9	0.5°	0.0°
C11	C12	N5	H12	180.0°	180.0°
C11	C12	N5	C9	0.5°	0.0°
C11	C12	N5	H13	179.5°	179.7°
C10	C9	N5	C12	0.2°	0.0°
C10	C9	N5	N4	179.8°	179.7°
C10	C9	N4	C8	0.3°	0.5°
C9	C10	C11	H11	179.5°	179.9°
C10	C9	N5	H13	179.9°	179.7°
N3	C8	N4	C9	0.1°	0.5°
N3	C8	N4	H10	180.0°	179.5°
C12	N5	C9	H13	180.0°	179.7°
C12	N5	C9	N4	180.0°	179.7°
N5	C12	C11	H11	179.4°	179.9°
N5	C9	N4	C8	179.5°	179.9°
C9	N5	C12	H12	179.5°	180.0°
C9	N4	C8	H10	179.9°	180.0°
N4	C9	N5	H13	0.0°	0.0°
H9	N2	C2	H1	149.8°	145.3°
H5	C3	C2	H1	61.6°	175.0°
H6	C3	C2	H1	179.6°	65.0°
H8	C6	C5	H7	0.3°	0.2°
H12	C12	C11	H11	0.6°	0.0°
H12	C12	N5	H13	0.5°	0.3°
H4	C1	C2	H1	60.2°	65.0°
H4	C1	O1	H2	60.6°	60.1°
H3	C1	C2	H1	178.6°	55.0°
H3	C1	O1	H2	60.6°	60.0°

Release date:	2025-06-11
Definition date:	2024-09-24
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HEF