AIV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
V	O2	sing	1.83Å	2.05Å
V	N2	sing	1.93Å	2.09Å
V	N12	sing	1.93Å	2.15Å
V	O11	sing	1.83Å	2.04Å
V	O	doub	1.58Å	1.82Å
V	OXT	sing	1.84Å	1.89Å
C1	C2	sing	1.47Å	1.47Å
C1	C6	doub	1.41Å	1.50Å	Aromatic
C1	N2	sing	1.32Å	1.35Å	Aromatic
C3	C4	sing	1.38Å	1.42Å	Aromatic
C3	N2	doub	1.33Å	1.34Å	Aromatic
C4	C5	doub	1.38Å	1.37Å	Aromatic
C2	O1	doub	1.23Å	1.23Å
C2	O2	sing	1.32Å	1.26Å
C5	C6	sing	1.38Å	1.46Å	Aromatic
C11	C12	sing	1.47Å	1.50Å
C11	C16	sing	1.41Å	1.50Å	Aromatic
C11	N12	doub	1.32Å	1.33Å	Aromatic
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	N12	sing	1.33Å	1.33Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C12	O11	sing	1.32Å	1.29Å
C12	O12	doub	1.23Å	1.24Å
C15	C16	doub	1.38Å	1.47Å	Aromatic
OXT	HXT	sing	0.97Å	0.95Å
C6	H6	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	V	N2	77.6°	88.0°
O2	V	N12	86.7°	90.8°
O2	V	O11	84.2°	90.2°
O2	V	O	171.3°	178.6°
O2	V	OXT	93.9°	90.0°
V	O2	C2	116.4°	111.3°
N2	V	N12	163.4°	178.4°
N2	V	O11	92.6°	90.8°
N2	V	O	95.7°	90.6°
N2	V	OXT	93.4°	90.6°
V	N2	C1	113.1°	109.5°
V	N2	C3	128.7°	128.7°
N12	V	O11	80.2°	88.0°
N12	V	O	99.3°	90.6°
N12	V	OXT	93.2°	90.5°
V	N12	C11	110.4°	109.5°
V	N12	C13	123.4°	128.8°
O11	V	O	90.5°	90.0°
O11	V	OXT	173.2°	178.5°
V	O11	C12	114.1°	111.4°
O	V	OXT	92.2°	89.9°
V	OXT	HXT	109.5°	114.0°
C2	C1	C6	121.4°	126.1°
C2	C1	N2	114.4°	114.5°
C1	C2	O1	119.4°	122.0°
C1	C2	O2	115.9°	116.6°
C6	C1	N2	124.2°	119.3°
C1	C6	C5	113.7°	120.0°
C1	C6	H6	123.1°	119.9°
C1	N2	C3	118.2°	121.8°
C4	C3	N2	123.2°	121.5°
C3	C4	C5	120.8°	118.9°
C4	C3	H3	118.4°	119.3°
C3	C4	H4	119.6°	120.4°
N2	C3	H3	118.4°	119.1°
C4	C5	C6	119.9°	118.5°
C5	C4	H4	119.6°	120.7°
C4	C5	H5	120.0°	120.8°
O1	C2	O2	124.6°	121.4°
C5	C6	H6	123.2°	120.1°
C6	C5	H5	120.1°	120.7°
C12	C11	C16	123.4°	126.2°
C12	C11	N12	115.5°	114.5°
C11	C12	O11	119.1°	116.6°
C11	C12	O12	117.8°	122.1°
C16	C11	N12	121.1°	119.3°
C11	C16	C15	111.6°	120.0°
C11	C16	H16	124.2°	119.9°
C11	N12	C13	125.8°	121.7°
C14	C13	N12	118.5°	121.6°
C13	C14	C15	119.5°	118.9°
C14	C13	H13	120.8°	119.3°
C13	C14	H14	120.3°	120.5°
N12	C13	H13	120.8°	119.1°
C14	C15	C16	123.5°	118.5°
C15	C14	H14	120.2°	120.7°
C14	C15	H15	118.3°	120.8°
O11	C12	O12	123.1°	121.4°
C15	C16	H16	124.2°	120.1°
C16	C15	H15	118.3°	120.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	V	N2	N12	19.9°	45.7°
O2	V	N2	O11	83.5°	90.2°
O2	V	N2	O	174.2°	179.9°
O2	V	N2	OXT	93.3°	90.0°
O2	V	N12	O11	84.7°	90.2°
O2	V	N12	O	173.6°	179.9°
O2	V	N12	OXT	93.7°	90.0°
O2	V	O11	O	173.0°	178.6°
O2	V	O11	OXT	74.1°	96.6°
O2	V	O	OXT	133.8°	85.3°
V	O2	C2	C1	18.2°	0.5°
O2	V	N2	C1	7.2°	0.1°
O2	V	N2	C3	173.1°	179.7°
V	O2	C2	O1	165.5°	179.5°
O2	V	N12	C11	77.4°	89.9°
O2	V	N12	C13	95.9°	90.3°
O2	V	O11	C12	81.7°	90.4°
O2	V	OXT	HXT	173.7°	44.9°
N2	V	N12	O11	65.2°	44.5°
N2	V	N12	O	154.1°	134.5°
N2	V	N12	OXT	113.2°	135.6°
N2	V	O11	O	95.8°	90.6°
N2	V	O11	OXT	151.4°	175.4°
N2	V	O	OXT	93.6°	90.6°
V	N2	C1	C2	0.6°	0.1°
V	N2	C1	C6	179.9°	179.9°
V	N2	C1	C3	179.8°	179.8°
V	N2	C3	C4	179.6°	179.9°
N2	V	O2	C2	14.2°	0.3°
N2	V	N12	C11	57.9°	44.2°
N2	V	N12	C13	115.4°	135.9°
N2	V	O11	C12	158.9°	178.4°
N2	V	OXT	HXT	95.9°	133.0°
V	N2	C3	H3	0.4°	0.2°
N12	V	O11	O	99.3°	90.6°
N12	V	O11	OXT	13.5°	5.8°
N12	V	O	OXT	93.6°	90.5°
N12	V	N2	C1	12.7°	45.5°
N12	V	N2	C3	167.0°	134.7°
N12	V	O2	C2	160.1°	178.5°
V	N12	C11	C12	7.5°	0.1°
V	N12	C11	C16	172.9°	179.8°
V	N12	C11	C13	173.1°	179.8°
V	N12	C13	C14	171.9°	179.9°
N12	V	O11	C12	6.0°	0.4°
N12	V	OXT	HXT	99.4°	45.9°
V	N12	C13	H13	8.1°	0.1°
O11	V	O	OXT	173.8°	178.6°
O11	V	N2	C1	76.3°	90.0°
O11	V	N2	C3	103.4°	90.2°
O11	V	O2	C2	79.7°	90.5°
V	O11	C12	C11	3.8°	0.5°
O11	V	N12	C11	7.3°	0.3°
O11	V	N12	C13	179.4°	179.6°
V	O11	C12	O12	176.6°	179.5°
O11	V	OXT	HXT	112.7°	51.6°
O	V	N2	C1	167.0°	180.0°
O	V	N2	C3	12.7°	0.2°
O	V	O2	C2	26.9°	5.7°
O	V	N12	C11	96.2°	90.2°
O	V	N12	C13	90.5°	89.6°
O	V	O11	C12	105.3°	91.0°
O	V	OXT	HXT	0.0°	136.4°
OXT	V	N2	C1	100.5°	90.1°
OXT	V	N2	C3	79.8°	89.7°
OXT	V	O2	C2	106.8°	91.0°
OXT	V	N12	C11	171.1°	179.9°
OXT	V	N12	C13	2.2°	0.3°
OXT	V	O11	C12	7.5°	6.2°
C2	C1	C6	N2	179.5°	179.8°
C2	C1	N2	C3	179.6°	179.9°
C1	C2	O1	O2	176.1°	180.0°
C2	C1	C6	C5	178.6°	179.9°
C2	C1	C6	H6	1.4°	0.2°
C6	C1	N2	C3	0.1°	0.3°
C1	C6	C5	C4	2.3°	0.4°
C6	C1	C2	O1	8.4°	0.2°
C6	C1	C2	O2	168.0°	179.8°
C1	C6	C5	H6	180.0°	179.9°
C1	C6	C5	H5	177.7°	179.9°
C1	N2	C3	C4	0.1°	0.3°
N2	C1	C2	O1	172.0°	179.6°
N2	C1	C2	O2	11.5°	0.4°
N2	C1	C6	C5	0.9°	0.3°
N2	C1	C6	H6	179.1°	179.6°
C1	N2	C3	H3	179.9°	180.0°
C4	C3	N2	H3	180.0°	179.7°
C3	C4	C5	H4	180.0°	179.5°
C3	C4	C5	C6	2.6°	0.4°
C3	C4	C5	H5	177.4°	179.9°
N2	C3	C4	C5	1.5°	0.4°
N2	C3	C4	H4	178.5°	179.9°
C4	C5	C6	H5	180.0°	179.5°
C4	C5	C6	H6	177.8°	179.6°
C5	C4	C3	H3	178.5°	179.9°
C6	C5	C4	H4	177.4°	179.9°
C12	C11	C16	N12	179.6°	179.9°
C12	C11	N12	C13	179.4°	179.8°
C11	C12	O11	O12	179.6°	180.0°
C12	C11	C16	C15	179.2°	179.9°
C12	C11	C16	H16	0.8°	0.1°
C16	C11	N12	C13	0.2°	0.3°
C11	C16	C15	C14	0.9°	0.0°
C16	C11	C12	O11	177.5°	179.9°
C16	C11	C12	O12	2.8°	0.2°
C11	C16	C15	H16	180.0°	180.0°
C11	C16	C15	H15	179.1°	180.0°
C11	N12	C13	C14	0.4°	0.2°
N12	C11	C12	O11	2.9°	0.3°
N12	C11	C12	O12	176.7°	179.7°
N12	C11	C16	C15	0.4°	0.2°
N12	C11	C16	H16	179.6°	179.7°
C11	N12	C13	H13	179.6°	179.7°
C14	C13	N12	H13	180.0°	180.0°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C16	1.2°	0.1°
C13	C14	C15	H15	178.8°	179.9°
N12	C13	C14	C15	0.9°	0.0°
N12	C13	C14	H14	179.1°	180.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	H16	179.1°	179.9°
C15	C14	C13	H13	179.1°	179.9°
C16	C15	C14	H14	178.8°	179.9°
H6	C6	C5	H5	2.2°	0.0°
H3	C3	C4	H4	1.5°	0.4°
H4	C4	C5	H5	2.6°	0.6°
H16	C16	C15	H15	0.9°	0.0°
H13	C13	C14	H14	0.9°	0.0°
H14	C14	C15	H15	1.2°	0.2°

Release date:	2014-07-08
Definition date:	2013-08-28
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4C3W