A1A8X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	sing	1.54Å	1.53Å
C3	C2	sing	1.54Å	1.52Å
C4	C5	sing	1.54Å	1.56Å
C2	C1	sing	1.55Å	1.55Å
C5	C1	sing	1.55Å	1.59Å
C5	N1	sing	1.47Å	1.47Å
C1	O1	sing	1.43Å	1.39Å
N1	C6	sing	1.38Å	1.38Å
C10	C9	sing	1.46Å	1.44Å	Aromatic
C10	C11	doub	1.34Å	1.38Å	Aromatic
C6	C9	doub	1.40Å	1.45Å	Aromatic
C6	N2	sing	1.33Å	1.38Å	Aromatic
C9	C8	sing	1.41Å	1.43Å	Aromatic
C11	N4	sing	1.37Å	1.41Å	Aromatic
N2	C7	doub	1.32Å	1.36Å	Aromatic
C8	N4	sing	1.37Å	1.37Å	Aromatic
C8	N3	doub	1.33Å	1.36Å	Aromatic
C7	N3	sing	1.32Å	1.32Å	Aromatic
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.08Å	1.08Å
C2	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C7	H11	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å
N4	H14	sing	0.97Å	1.00Å
O1	H3	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	107.2°	106.6°
C3	C4	C5	109.3°	106.6°
C4	C3	H7	110.0°	110.0°
C4	C3	H6	110.0°	110.0°
C3	C4	H9	109.5°	110.1°
C3	C4	H8	109.5°	110.0°
C3	C2	C1	108.7°	104.2°
C2	C3	H7	110.1°	110.0°
C2	C3	H6	110.0°	110.0°
C3	C2	H5	109.7°	110.5°
C3	C2	H4	109.7°	110.5°
C4	C5	C1	104.9°	104.2°
C4	C5	N1	111.0°	110.5°
C5	C4	H9	109.5°	110.0°
C5	C4	H8	109.5°	110.0°
C4	C5	H2	108.2°	110.4°
C2	C1	C5	107.2°	102.8°
C2	C1	O1	111.6°	110.8°
C2	C1	H1	108.6°	110.8°
C1	C2	H5	109.6°	110.5°
C1	C2	H4	109.6°	110.5°
C1	C5	N1	115.4°	110.5°
C5	C1	O1	110.3°	110.7°
C5	C1	H1	108.2°	110.9°
C1	C5	H2	107.8°	110.5°
C5	N1	C6	130.1°	120.0°
N1	C5	H2	109.3°	110.6°
C5	N1	H10	104.1°	120.0°
O1	C1	H1	110.9°	110.7°
C1	O1	H3	109.5°	114.0°
N1	C6	C9	125.5°	120.8°
N1	C6	N2	117.3°	120.9°
C6	N1	H10	104.1°	120.0°
C9	C10	C11	109.7°	106.8°
C10	C9	C6	141.7°	135.1°
C10	C9	C8	102.7°	106.2°
C9	C10	H12	125.2°	126.6°
C10	C11	N4	109.1°	109.8°
C11	C10	H12	125.1°	126.6°
C10	C11	H13	125.4°	125.0°
C9	C6	N2	117.2°	118.3°
C6	C9	C8	115.6°	118.7°
C6	N2	C7	120.0°	121.0°
C9	C8	N4	112.3°	107.2°
C9	C8	N3	126.2°	118.5°
C11	N4	C8	106.2°	110.0°
N4	C11	H13	125.4°	125.1°
C11	N4	H14	126.9°	125.0°
N2	C7	N3	127.8°	122.7°
N2	C7	H11	116.1°	118.6°
N4	C8	N3	121.4°	134.3°
C8	N4	H14	126.9°	125.0°
C8	N3	C7	113.2°	120.7°
N3	C7	H11	116.1°	118.6°
H7	C3	H6	109.5°	110.0°
H5	C2	H4	109.5°	110.5°
H9	C4	H8	109.5°	110.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H7	119.6°	119.3°
C4	C3	C2	H6	119.6°	119.3°
C3	C4	C5	H9	119.9°	119.3°
C3	C4	C5	H8	120.0°	119.3°
C4	C3	C2	C1	13.5°	23.6°
C3	C4	C5	C1	14.1°	23.6°
C3	C4	C5	N1	111.2°	142.3°
C4	C3	H7	H6	121.1°	121.4°
C4	C3	C2	H5	106.3°	95.1°
C4	C3	C2	H4	133.4°	142.3°
C3	C4	H9	H8	120.1°	121.4°
C3	C4	C5	H2	128.9°	95.0°
C2	C3	C4	C5	17.4°	0.0°
C3	C2	C1	H5	119.9°	118.7°
C3	C2	C1	H4	119.9°	118.7°
C3	C2	C1	C5	4.8°	37.9°
C3	C2	C1	O1	125.6°	156.2°
C2	C3	H7	H6	121.1°	121.4°
C3	C2	C1	H1	111.8°	80.6°
C3	C2	H5	H4	120.4°	122.7°
C2	C3	C4	H9	137.3°	119.3°
C2	C3	C4	H8	102.6°	119.3°
C4	C5	C1	C2	5.6°	37.9°
C4	C5	C1	N1	122.5°	118.7°
C4	C5	C1	H2	115.1°	118.6°
C4	C5	N1	H2	119.2°	122.6°
C4	C5	C1	O1	116.1°	156.3°
C4	C5	N1	C6	160.8°	86.4°
C5	C4	C3	H7	137.0°	119.3°
C5	C4	C3	H6	102.3°	119.3°
C4	C5	C1	H1	122.5°	80.5°
C5	C4	H9	H8	120.1°	121.4°
C4	C5	N1	H10	38.2°	93.5°
C2	C1	C5	O1	121.6°	118.3°
C2	C1	C5	H1	117.0°	118.4°
C2	C1	C5	N1	116.9°	156.6°
C2	C1	O1	H1	121.2°	123.2°
C1	C2	C3	H7	133.2°	95.7°
C1	C2	C3	H6	106.1°	142.9°
C1	C2	H5	H4	120.3°	122.5°
C2	C1	C5	H2	120.7°	80.7°
C2	C1	O1	H3	180.0°	64.0°
C1	C5	N1	H2	121.7°	122.7°
C5	C1	O1	H1	119.8°	123.4°
C1	C5	N1	C6	41.6°	158.8°
C5	C1	C2	H5	115.1°	80.8°
C5	C1	C2	H4	124.7°	156.7°
C1	C5	C4	H9	134.0°	95.7°
C1	C5	C4	H8	105.9°	142.9°
C1	C5	N1	H10	81.0°	21.2°
C5	C1	O1	H3	61.0°	177.3°
N1	C5	C1	O1	121.4°	85.0°
C5	N1	C6	H10	122.7°	179.9°
C5	N1	C6	C9	138.5°	180.0°
C5	N1	C6	N2	41.4°	0.0°
N1	C5	C1	H1	0.1°	38.2°
N1	C5	C4	H9	8.7°	23.0°
N1	C5	C4	H8	128.8°	98.4°
O1	C1	C2	H5	5.7°	37.5°
O1	C1	C2	H4	114.5°	85.0°
O1	C1	C5	H2	1.0°	37.6°
N1	C6	C9	C10	0.1°	0.0°
N1	C6	C9	N2	179.9°	180.0°
N1	C6	C9	C8	179.8°	180.0°
N1	C6	N2	C7	179.6°	179.9°
C6	N1	C5	H2	80.0°	36.2°
C9	C10	C11	H12	180.0°	179.9°
C10	C9	C6	C8	179.9°	179.9°
C10	C9	C6	N2	179.8°	180.0°
C9	C10	C11	N4	0.7°	0.0°
C10	C9	C8	N4	0.2°	0.0°
C10	C9	C8	N3	179.8°	180.0°
C9	C10	C11	H13	179.3°	180.0°
C11	C10	C9	C6	179.6°	180.0°
C11	C10	C9	C8	0.3°	0.0°
C10	C11	N4	H13	180.0°	180.0°
C10	C11	N4	C8	0.7°	0.0°
C10	C11	N4	H14	179.2°	180.0°
C9	C6	N2	C7	0.5°	0.0°
C6	C9	C8	N4	179.9°	180.0°
C6	C9	C8	N3	0.1°	0.0°
C6	C9	C10	H12	0.4°	0.1°
C9	C6	N1	H10	15.8°	0.0°
N2	C6	C9	C8	0.3°	0.0°
C6	N2	C7	N3	0.4°	0.0°
C6	N2	C7	H11	179.6°	179.9°
N2	C6	N1	H10	164.1°	180.0°
C9	C8	N4	C11	0.5°	0.0°
C9	C8	N4	N3	180.0°	180.0°
C9	C8	N3	C7	0.3°	0.0°
C8	C9	C10	H12	179.7°	180.0°
C9	C8	N4	H14	179.4°	180.0°
C11	N4	C8	H14	180.0°	180.0°
C11	N4	C8	N3	179.4°	180.0°
N4	C11	C10	H12	179.3°	180.0°
N2	C7	N3	C8	0.0°	0.0°
N2	C7	N3	H11	180.0°	180.0°
N4	C8	N3	C7	179.8°	180.0°
C8	N4	C11	H13	179.3°	180.0°
C8	N3	C7	H11	180.0°	179.9°
N3	C8	N4	H14	0.6°	0.0°
H7	C3	C2	H5	13.3°	145.7°
H7	C3	C2	H4	107.0°	23.0°
H7	C3	C4	H9	103.1°	0.0°
H7	C3	C4	H8	17.1°	121.4°
H6	C3	C2	H5	134.0°	24.3°
H6	C3	C2	H4	13.8°	98.4°
H6	C3	C4	H9	17.7°	121.4°
H6	C3	C4	H8	137.8°	0.1°
H1	C1	C2	H5	128.3°	160.7°
H1	C1	C2	H4	8.0°	38.2°
H1	C1	C5	H2	122.4°	160.9°
H1	C1	O1	H3	58.8°	59.3°
H12	C10	C11	H13	0.7°	0.0°
H13	C11	N4	H14	0.8°	0.0°
H9	C4	C5	H2	111.1°	145.6°
H8	C4	C5	H2	9.0°	24.2°
H2	C5	N1	H10	157.3°	143.9°

Release date:	2025-06-11
Definition date:	2024-09-21
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HDQ