A1A5X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.37Å	1.40Å	Aromatic
C11	C10	sing	1.37Å	1.40Å	Aromatic
F1	C13	sing	1.35Å	1.34Å
C13	C14	doub	1.42Å	1.41Å	Aromatic
C10	C9	doub	1.40Å	1.40Å	Aromatic
C14	C9	sing	1.40Å	1.42Å	Aromatic
C14	C6	sing	1.40Å	1.45Å	Aromatic
C9	S2	sing	1.76Å	1.74Å	Aromatic
C6	C5	sing	1.51Å	1.49Å
C6	C7	doub	1.34Å	1.37Å	Aromatic
S2	C7	sing	1.76Å	1.75Å	Aromatic
C5	S1	sing	1.81Å	1.90Å
C7	C8	sing	1.47Å	1.48Å
O1	C8	doub	1.22Å	1.26Å
N4	N3	sing	1.28Å	1.37Å	Aromatic
N4	C4	doub	1.32Å	1.31Å	Aromatic
C8	O2	sing	1.35Å	1.25Å
N3	N2	doub	1.29Å	1.29Å	Aromatic
S1	C4	sing	1.76Å	1.75Å
C4	N1	sing	1.35Å	1.35Å	Aromatic
N2	N1	sing	1.41Å	1.35Å	Aromatic
N1	C2	sing	1.47Å	1.46Å
C2	C3	sing	1.53Å	1.54Å
C2	C1	sing	1.53Å	1.54Å
C3	H6	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C12	H12	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	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C2	H4	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
O2	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	119.5°	120.6°
C12	C11	C10	119.6°	120.2°
C11	C12	H12	120.3°	119.8°
C12	C11	H11	120.2°	119.9°
C12	C13	F1	118.5°	119.9°
C12	C13	C14	123.7°	120.3°
C13	C12	H12	120.3°	119.7°
C11	C10	C9	119.2°	120.4°
C11	C10	H10	120.4°	119.8°
C10	C11	H11	120.2°	119.9°
F1	C13	C14	117.8°	119.9°
C13	C14	C9	114.6°	118.6°
C13	C14	C6	131.2°	128.8°
C10	C9	C14	123.4°	119.9°
C10	C9	S2	127.6°	130.5°
C9	C10	H10	120.4°	119.8°
C9	C14	C6	114.2°	112.6°
C14	C9	S2	109.0°	109.6°
C14	C6	C5	126.4°	122.2°
C14	C6	C7	111.2°	115.6°
C9	S2	C7	93.0°	91.6°
C5	C6	C7	121.7°	122.2°
C6	C5	S1	97.3°	109.5°
C6	C5	H9	112.4°	109.5°
C6	C5	H8	112.4°	109.4°
C6	C7	S2	112.5°	110.7°
C6	C7	C8	129.0°	124.7°
S2	C7	C8	118.4°	124.6°
C5	S1	C4	106.0°	100.0°
S1	C5	H9	112.4°	109.5°
S1	C5	H8	112.4°	109.4°
C7	C8	O1	121.0°	120.0°
C7	C8	O2	115.2°	120.0°
O1	C8	O2	123.8°	120.0°
N3	N4	C4	102.9°	110.5°
N4	N3	N2	113.3°	110.4°
N4	C4	S1	123.1°	126.4°
N4	C4	N1	111.1°	107.1°
C8	O2	H13	109.5°	117.0°
N3	N2	N1	105.5°	106.8°
S1	C4	N1	125.7°	126.5°
C4	N1	N2	107.2°	105.2°
C4	N1	C2	132.6°	127.4°
N2	N1	C2	120.2°	127.4°
N1	C2	C3	111.7°	109.5°
N1	C2	C1	109.6°	109.5°
N1	C2	H4	109.0°	109.5°
C3	C2	C1	110.4°	109.5°
C2	C3	H6	109.5°	109.5°
C2	C3	H5	109.5°	109.5°
C2	C3	H7	109.5°	109.4°
C3	C2	H4	108.0°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	108.0°	109.5°
H6	C3	H5	109.5°	109.5°
H6	C3	H7	109.5°	109.5°
H5	C3	H7	109.4°	109.4°
H2	C1	H1	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H9	C5	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H12	180.0°	179.9°
C12	C11	C10	H11	180.0°	179.9°
C11	C12	C13	F1	180.0°	180.0°
C11	C12	C13	C14	0.6°	0.1°
C12	C11	C10	C9	0.4°	0.3°
C12	C11	C10	H10	179.6°	180.0°
C13	C12	C11	C10	0.1°	0.1°
C12	C13	F1	C14	179.5°	180.0°
C12	C13	C14	C9	1.3°	0.0°
C12	C13	C14	C6	179.5°	180.0°
C13	C12	C11	H11	179.9°	180.0°
C11	C10	C9	H10	180.0°	179.7°
C11	C10	C9	C14	1.3°	0.3°
C11	C10	C9	S2	178.5°	179.7°
C10	C11	C12	H12	179.9°	179.9°
F1	C13	C14	C9	179.2°	180.0°
F1	C13	C14	C6	1.0°	0.0°
F1	C13	C12	H12	0.0°	0.1°
C13	C14	C9	C10	1.6°	0.2°
C13	C14	C9	C6	178.5°	180.0°
C13	C14	C9	S2	178.2°	179.9°
C13	C14	C6	C5	8.1°	0.0°
C13	C14	C6	C7	178.9°	179.7°
C14	C13	C12	H12	179.5°	179.9°
C10	C9	C14	S2	179.8°	180.0°
C10	C9	C14	C6	179.8°	179.9°
C10	C9	S2	C7	179.2°	180.0°
C9	C10	C11	H11	179.6°	179.8°
C9	C14	C6	C5	170.1°	180.0°
C9	C14	C6	C7	0.7°	0.3°
C14	C9	S2	C7	1.0°	0.0°
C14	C9	C10	H10	178.7°	180.0°
C6	C14	C9	S2	0.4°	0.1°
C14	C6	C5	C7	169.9°	179.7°
C14	C6	C7	S2	1.4°	0.3°
C14	C6	C5	S1	94.1°	90.3°
C14	C6	C7	C8	177.4°	179.8°
C14	C6	C5	H9	23.8°	29.8°
C14	C6	C5	H8	147.9°	149.8°
C9	S2	C7	C6	1.4°	0.2°
C9	S2	C7	C8	177.9°	179.9°
S2	C9	C10	H10	1.5°	0.0°
C5	C6	C7	S2	169.9°	180.0°
C6	C5	S1	H9	118.0°	120.1°
C6	C5	S1	H8	117.9°	120.0°
C5	C6	C7	C8	6.1°	0.1°
C6	C5	S1	C4	146.7°	180.0°
C6	C5	H9	H8	125.7°	120.0°
C6	C7	S2	C8	176.4°	180.0°
C7	C6	C5	S1	75.7°	90.0°
C6	C7	C8	O1	37.7°	0.1°
C6	C7	C8	O2	140.4°	180.0°
C7	C6	C5	H9	166.3°	149.9°
C7	C6	C5	H8	42.2°	29.9°
S2	C7	C8	O1	146.6°	180.0°
S2	C7	C8	O2	35.3°	0.0°
C5	S1	C4	N4	26.1°	0.0°
C5	S1	C4	N1	155.5°	179.9°
S1	C5	H9	H8	125.7°	120.0°
C7	C8	O1	O2	178.0°	179.9°
C7	C8	O2	H13	178.1°	180.0°
O1	C8	O2	H13	0.0°	0.1°
N3	N4	C4	S1	179.4°	179.9°
N3	N4	C4	N1	0.8°	0.0°
N4	N3	N2	N1	0.7°	0.0°
C4	N4	N3	N2	0.1°	0.0°
N4	C4	S1	N1	178.4°	179.9°
N4	C4	N1	N2	1.3°	0.0°
N4	C4	N1	C2	179.7°	180.0°
N3	N2	N1	C4	1.1°	0.0°
N3	N2	N1	C2	179.7°	180.0°
S1	C4	N1	N2	179.8°	179.9°
S1	C4	N1	C2	1.1°	0.1°
C4	S1	C5	H9	28.8°	60.0°
C4	S1	C5	H8	95.3°	60.0°
C4	N1	N2	C2	179.2°	179.9°
C4	N1	C2	C3	75.3°	120.0°
C4	N1	C2	C1	162.0°	120.0°
C4	N1	C2	H4	44.0°	0.1°
N2	N1	C2	C3	105.7°	60.0°
N2	N1	C2	C1	17.0°	60.0°
N2	N1	C2	H4	135.0°	180.0°
N1	C2	C3	C1	122.2°	120.0°
N1	C2	C3	H4	119.9°	120.0°
N1	C2	C1	H4	118.6°	120.0°
N1	C2	C3	H6	180.0°	180.0°
N1	C2	C3	H5	60.0°	59.9°
N1	C2	C3	H7	60.0°	60.0°
N1	C2	C1	H2	180.0°	180.0°
N1	C2	C1	H1	60.0°	60.0°
N1	C2	C1	H3	60.0°	60.0°
C3	C2	C1	H4	117.9°	120.0°
C2	C3	H6	H5	120.0°	120.0°
C2	C3	H6	H7	120.0°	120.0°
C2	C3	H5	H7	120.0°	119.9°
C3	C2	C1	H2	56.5°	60.0°
C3	C2	C1	H1	63.5°	60.0°
C3	C2	C1	H3	176.5°	180.0°
C1	C2	C3	H6	57.8°	60.0°
C1	C2	C3	H5	177.8°	179.9°
C1	C2	C3	H7	62.2°	60.0°
C2	C1	H2	H1	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
H6	C3	H5	H7	120.0°	120.0°
H6	C3	C2	H4	60.1°	60.0°
H5	C3	C2	H4	59.9°	60.1°
H7	C3	C2	H4	179.9°	180.0°
H12	C12	C11	H11	0.1°	0.1°
H2	C1	H1	H3	120.0°	120.0°
H2	C1	C2	H4	61.4°	60.0°
H1	C1	C2	H4	178.6°	180.0°
H3	C1	C2	H4	58.6°	60.0°
H10	C10	C11	H11	0.4°	0.1°

Release date:	2025-06-11
Definition date:	2024-09-10
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HCO