A1ION

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
V	O5	doub	1.64Å	1.65Å
V	O4	doub	1.60Å	1.64Å
V	O1	sing	1.87Å	1.91Å
V	O2	sing	1.94Å	2.00Å
V	N1	sing	2.12Å	2.13Å
N1	C7	doub	1.30Å	1.31Å
C7	C2	sing	1.48Å	1.44Å
C1	C2	doub	1.42Å	1.41Å	Aromatic
C2	C3	sing	1.41Å	1.41Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C6	C1	sing	1.41Å	1.43Å	Aromatic
O1	C1	sing	1.26Å	1.32Å
O3	C4	sing	1.38Å	1.36Å
O3	C9	sing	1.43Å	1.45Å
N2	N1	sing	1.39Å	1.41Å
N2	C8	doub	1.38Å	1.31Å
O2	C8	sing	1.23Å	1.31Å
C8	C11	sing	1.47Å	1.46Å
O6	C11	sing	1.37Å	1.38Å	Aromatic
O6	C12	sing	1.36Å	1.36Å	Aromatic
C13	C12	doub	1.37Å	1.31Å	Aromatic
C14	C13	sing	1.42Å	1.47Å	Aromatic
C14	C11	doub	1.35Å	1.34Å	Aromatic
C7	C20	sing	1.51Å	1.60Å
C3	H1	sing	0.94Å	1.08Å
C5	H2	sing	0.94Å	1.08Å
C6	H3	sing	0.94Å	1.08Å
C9	H4	sing	0.97Å	1.10Å
C9	H5	sing	0.97Å	1.10Å
C9	H6	sing	0.97Å	1.10Å
C14	H8	sing	0.94Å	1.08Å
C13	H9	sing	0.94Å	1.08Å
C12	H10	sing	0.94Å	1.08Å
C20	H11	sing	0.96Å	1.10Å
C20	H12	sing	0.97Å	1.10Å
C20	H13	sing	0.97Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	V	O4	112.2°	107.1°
O5	V	O1	97.9°	93.0°
O5	V	O2	86.8°	93.0°
O5	V	N1	148.2°	152.7°
O4	V	O1	102.8°	106.2°
O4	V	O2	110.6°	106.3°
O4	V	N1	99.0°	100.2°
O1	V	O2	141.6°	143.5°
O1	V	N1	80.4°	79.8°
V	O1	C1	133.5°	116.8°
O2	V	N1	76.3°	78.5°
V	O2	C8	110.1°	115.5°
V	N1	C7	124.0°	126.8°
V	N1	N2	110.3°	108.4°
N1	C7	C2	129.1°	115.3°
C7	N1	N2	119.5°	124.8°
N1	C7	C20	118.7°	123.7°
C7	C2	C1	113.8°	120.5°
C7	C2	C3	128.3°	121.3°
C2	C7	C20	112.0°	120.8°
C1	C2	C3	117.9°	118.0°
C2	C1	C6	122.4°	118.4°
C2	C1	O1	126.8°	122.6°
C2	C3	C4	122.1°	122.5°
C2	C3	H1	118.9°	119.2°
C3	C4	C5	117.0°	118.9°
C3	C4	O3	134.1°	111.6°
C4	C3	H1	118.9°	118.3°
C4	C5	C6	126.0°	120.3°
C5	C4	O3	108.9°	129.5°
C4	C5	H2	117.0°	120.5°
C5	C6	C1	114.6°	121.7°
C6	C5	H2	117.0°	119.2°
C5	C6	H3	122.7°	119.4°
C6	C1	O1	110.8°	118.9°
C1	C6	H3	122.7°	118.9°
C4	O3	C9	117.9°	121.8°
O3	C9	H4	109.5°	109.5°
O3	C9	H5	109.5°	109.4°
O3	C9	H6	109.5°	109.5°
N1	N2	C8	108.6°	113.3°
N2	C8	O2	126.6°	120.7°
N2	C8	C11	121.8°	118.2°
O2	C8	C11	111.6°	121.1°
C8	C11	O6	111.9°	119.3°
C8	C11	C14	131.3°	130.0°
C11	O6	C12	101.2°	106.7°
O6	C11	C14	116.8°	110.7°
O6	C12	C13	113.4°	109.6°
O6	C12	H10	123.3°	124.1°
C12	C13	C14	108.4°	106.4°
C12	C13	H9	125.8°	126.8°
C13	C12	H10	123.3°	126.3°
C13	C14	C11	100.1°	106.7°
C13	C14	H8	129.9°	126.6°
C14	C13	H9	125.8°	126.9°
C11	C14	H8	130.0°	126.7°
C7	C20	H11	109.5°	110.4°
C7	C20	H12	109.5°	109.6°
C7	C20	H13	109.5°	109.5°
H4	C9	H5	109.5°	109.4°
H4	C9	H6	109.5°	109.6°
H5	C9	H6	109.4°	109.4°
H11	C20	H12	109.5°	109.1°
H11	C20	H13	109.4°	109.1°
H12	C20	H13	109.5°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	V	O4	O1	104.2°	98.5°
O5	V	O4	O2	95.1°	98.4°
O5	V	O4	N1	173.7°	179.3°
O5	V	O1	O2	94.8°	99.1°
O5	V	O1	N1	147.9°	153.4°
O5	V	O2	N1	152.9°	153.8°
O5	V	N1	C7	123.2°	118.9°
O5	V	O1	C1	176.4°	142.8°
O5	V	N1	N2	84.5°	60.9°
O5	V	O2	C8	174.9°	136.1°
O4	V	O1	O2	150.2°	152.1°
O4	V	O1	N1	97.1°	97.7°
O4	V	O2	N1	94.5°	97.4°
O4	V	N1	C7	67.9°	62.6°
O4	V	O1	C1	61.4°	34.0°
O4	V	N1	N2	84.4°	117.6°
O4	V	O2	C8	72.5°	115.1°
O1	V	O2	N1	54.2°	54.7°
O1	V	N1	C7	33.7°	42.3°
V	O1	C1	C2	27.1°	59.6°
V	O1	C1	C6	153.5°	124.4°
O1	V	N1	N2	174.1°	137.5°
O1	V	O2	C8	76.3°	37.0°
O2	V	N1	C7	177.0°	167.3°
O2	V	O1	C1	88.8°	118.1°
O2	V	N1	N2	24.8°	12.9°
V	O2	C8	N2	18.6°	19.9°
V	O2	C8	C11	161.7°	159.1°
V	N1	C7	N2	149.9°	179.8°
V	N1	C7	C2	27.3°	9.5°
N1	V	O1	C1	35.7°	63.8°
V	N1	N2	C8	22.1°	7.4°
N1	V	O2	C8	22.0°	17.7°
V	N1	C7	C20	157.0°	175.1°
N1	C7	C2	C20	175.9°	175.6°
N1	C7	C2	C1	4.1°	19.3°
N1	C7	C2	C3	176.1°	156.4°
C7	N1	N2	C8	175.8°	172.8°
N1	C7	C20	H11	180.0°	9.1°
N1	C7	C20	H12	60.0°	129.2°
N1	C7	C20	H13	60.0°	111.1°
C7	C2	C1	C3	179.8°	175.8°
C7	C2	C3	C4	180.0°	179.3°
C7	C2	C1	C6	180.0°	179.5°
C7	C2	C1	O1	0.7°	4.4°
C2	C7	N1	N2	177.2°	170.3°
C7	C2	C3	H1	0.0°	2.7°
C2	C7	C20	H11	3.6°	166.1°
C2	C7	C20	H12	116.4°	46.0°
C2	C7	C20	H13	123.6°	73.7°
C1	C2	C3	C4	0.3°	3.5°
C2	C1	C6	C5	0.1°	2.6°
C2	C1	C6	O1	179.4°	176.2°
C1	C2	C7	C20	179.9°	156.3°
C1	C2	C3	H1	179.7°	178.5°
C2	C1	C6	H3	179.9°	178.3°
C2	C3	C4	H1	180.0°	178.0°
C2	C3	C4	C5	0.2°	2.1°
C3	C2	C1	C6	0.3°	3.7°
C3	C2	C1	O1	179.5°	179.8°
C2	C3	C4	O3	179.9°	178.8°
C3	C2	C7	C20	0.2°	28.0°
C3	C4	C5	O3	179.9°	179.0°
C3	C4	C5	C6	0.1°	0.8°
C3	C4	O3	C9	0.0°	176.6°
C3	C4	C5	H2	179.9°	179.6°
C4	C5	C6	H2	180.0°	179.6°
C4	C5	C6	C1	0.0°	1.1°
C5	C4	O3	C9	180.0°	4.4°
C5	C4	C3	H1	179.8°	179.9°
C4	C5	C6	H3	180.0°	179.8°
C5	C6	C1	H3	180.0°	179.1°
C5	C6	C1	O1	179.5°	178.9°
C6	C5	C4	O3	180.0°	179.8°
C1	C6	C5	H2	180.0°	179.2°
O1	C1	C6	H3	0.5°	2.1°
O3	C4	C3	H1	0.1°	0.7°
O3	C4	C5	H2	0.0°	0.6°
C4	O3	C9	H4	180.0°	62.1°
C4	O3	C9	H5	60.0°	178.0°
C4	O3	C9	H6	60.0°	58.0°
O3	C9	H4	H5	120.0°	119.9°
O3	C9	H4	H6	120.0°	120.1°
O3	C9	H5	H6	120.0°	120.0°
N1	N2	C8	O2	3.3°	7.3°
N1	N2	C8	C11	176.3°	171.7°
N2	N1	C7	C20	7.1°	5.1°
N2	C8	O2	C11	179.6°	178.9°
N2	C8	C11	O6	0.3°	179.9°
N2	C8	C11	C14	180.0°	0.3°
O2	C8	C11	O6	180.0°	1.1°
O2	C8	C11	C14	0.3°	178.7°
C8	C11	O6	C14	179.7°	179.8°
C8	C11	O6	C12	179.9°	179.9°
C8	C11	C14	C13	179.7°	179.9°
C8	C11	C14	H8	0.3°	0.2°
C11	O6	C12	C13	0.2°	0.0°
O6	C11	C14	C13	0.1°	0.1°
O6	C11	C14	H8	180.0°	180.0°
C11	O6	C12	H10	179.8°	180.0°
O6	C12	C13	H10	180.0°	180.0°
O6	C12	C13	C14	0.1°	0.0°
C12	O6	C11	C14	0.1°	0.1°
O6	C12	C13	H9	179.9°	180.0°
C12	C13	C14	H9	180.0°	179.9°
C12	C13	C14	C11	0.0°	0.1°
C12	C13	C14	H8	179.9°	180.0°
C13	C14	C11	H8	180.0°	179.9°
C14	C13	C12	H10	179.9°	180.0°
C11	C14	C13	H9	180.0°	180.0°
C7	C20	H11	H12	120.0°	120.5°
C7	C20	H11	H13	120.0°	120.4°
C7	C20	H12	H13	120.0°	119.9°
H2	C5	C6	H3	0.0°	0.2°
H4	C9	H5	H6	120.0°	120.1°
H8	C14	C13	H9	0.1°	0.1°
H9	C13	C12	H10	0.1°	0.1°
H11	C20	H12	H13	119.9°	119.1°

Release date:	2024-12-18
Definition date:	2024-09-13
Last modified:	2026-09-16
Release status:	REL
Processing site:	PDBE
Derived from:	9GOK