VU2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.47Å	1.49Å
C1	C8	sing	1.53Å	1.53Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C2	C7	doub	1.38Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.40Å	Aromatic
C9	C10	sing	1.51Å	1.51Å
C9	O1	sing	1.43Å	1.43Å
C10	C11	sing	1.38Å	1.40Å	Aromatic
C10	C15	doub	1.38Å	1.40Å	Aromatic
C11	C12	doub	1.38Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	CL	sing	1.74Å	1.79Å
C14	C15	sing	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C8	sing	1.51Å	1.48Å
O1	C8	sing	1.43Å	1.43Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
N2	H21N	sing	1.01Å	1.00Å
N2	H22N	sing	1.01Å	1.00Å
C8	H8	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C8	112.0°	109.5°
N2	C1	H11C	108.6°	109.4°
N2	C1	H12C	108.1°	109.5°
C1	N2	H21N	109.5°	111.0°
C1	N2	H22N	109.5°	111.0°
C1	C8	C5	110.4°	109.5°
C1	C8	O1	111.2°	109.5°
C8	C1	H11C	108.6°	109.5°
C8	C1	H12C	108.0°	109.5°
C1	C8	H8	108.1°	109.5°
C3	C2	C7	120.2°	120.0°
C2	C3	C4	119.7°	120.0°
C3	C2	H2	119.9°	120.0°
C2	C3	H3	120.2°	119.9°
C2	C7	C6	120.0°	120.0°
C7	C2	H2	119.9°	120.0°
C2	C7	H7	120.0°	120.0°
C3	C4	C5	120.2°	120.0°
C4	C3	H3	120.2°	120.0°
C3	C4	H4	119.9°	120.0°
C7	C6	C5	119.8°	120.1°
C6	C7	H7	120.0°	120.1°
C7	C6	H6	120.1°	120.0°
C10	C9	O1	109.0°	109.5°
C9	C10	C11	120.1°	120.0°
C9	C10	C15	119.7°	120.0°
C10	C9	H91C	109.7°	109.5°
C10	C9	H92C	109.7°	109.4°
C9	O1	C8	113.8°	114.0°
O1	C9	H91C	109.6°	109.5°
O1	C9	H92C	109.7°	109.5°
C11	C10	C15	120.1°	120.0°
C10	C11	C12	119.9°	120.0°
C10	C11	H11	120.1°	120.1°
C10	C15	C14	120.1°	120.0°
C10	C15	H15	120.0°	120.0°
C11	C12	C13	120.1°	120.0°
C12	C11	H11	120.1°	120.0°
C11	C12	H12	120.0°	120.0°
C12	C13	C14	120.1°	120.0°
C12	C13	CL	120.0°	120.0°
C13	C12	H12	120.0°	120.0°
C14	C13	CL	119.9°	120.0°
C13	C14	C15	119.8°	120.0°
C13	C14	H14	120.1°	120.0°
C14	C15	H15	120.0°	120.0°
C15	C14	H14	120.1°	120.0°
C4	C5	C6	120.1°	119.9°
C4	C5	C8	120.3°	120.0°
C5	C4	H4	119.9°	120.0°
C6	C5	C8	119.6°	120.0°
C5	C6	H6	120.1°	119.9°
C5	C8	O1	110.8°	109.5°
C5	C8	H8	108.5°	109.4°
O1	C8	H8	107.7°	109.5°
H11C	C1	H12C	111.5°	109.4°
H21N	N2	H22N	109.5°	111.0°
H91C	C9	H92C	109.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C8	H11C	120.0°	120.0°
N2	C1	C8	H12C	118.9°	120.0°
N2	C1	C8	C5	84.5°	175.0°
N2	C1	C8	O1	38.9°	65.0°
N2	C1	H11C	H12C	119.0°	120.0°
C1	N2	H21N	H22N	120.0°	124.0°
N2	C1	C8	H8	157.0°	55.1°
C1	C8	O1	C9	165.6°	90.0°
C1	C8	C5	C4	68.3°	100.0°
C1	C8	C5	C6	114.5°	80.0°
C1	C8	C5	O1	123.6°	120.0°
C1	C8	C5	H8	118.3°	120.0°
C1	C8	O1	H8	118.2°	120.0°
C8	C1	H11C	H12C	118.9°	120.0°
C8	C1	N2	H21N	12.5°	56.0°
C8	C1	N2	H22N	132.5°	180.0°
C3	C2	C7	H2	180.0°	179.8°
C2	C3	C4	H3	180.0°	179.9°
C3	C2	C7	C6	0.4°	0.1°
C2	C3	C4	C5	0.5°	0.1°
C3	C2	C7	H7	179.6°	180.0°
C2	C3	C4	H4	179.5°	179.9°
C7	C2	C3	C4	0.4°	0.1°
C2	C7	C6	H7	180.0°	179.9°
C2	C7	C6	C5	0.5°	0.0°
C7	C2	C3	H3	179.6°	180.0°
C2	C7	C6	H6	179.5°	180.0°
C3	C4	C5	H4	180.0°	179.8°
C3	C4	C5	C6	1.4°	0.0°
C3	C4	C5	C8	178.5°	179.9°
C4	C3	C2	H2	179.6°	179.7°
C7	C6	C5	C4	1.4°	0.0°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	C8	178.5°	180.0°
C6	C7	C2	H2	179.6°	179.7°
C10	C9	O1	H91C	120.0°	120.0°
C10	C9	O1	H92C	120.2°	120.0°
C9	C10	C11	C15	177.3°	179.8°
C9	C10	C11	C12	178.6°	180.0°
C9	C10	C15	C14	178.6°	179.7°
C10	C9	O1	C8	99.6°	180.0°
C10	C9	H91C	H92C	120.2°	120.0°
C9	C10	C11	H11	1.3°	0.0°
C9	C10	C15	H15	1.5°	0.1°
O1	C9	C10	C11	60.7°	89.9°
O1	C9	C10	C15	116.6°	90.2°
C9	O1	C8	C5	71.1°	150.0°
C9	O1	C8	H8	47.4°	30.0°
O1	C9	H91C	H92C	120.1°	120.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.6°	0.0°
C11	C10	C15	C14	1.3°	0.5°
C11	C10	C9	H91C	59.3°	150.0°
C11	C10	C9	H92C	179.1°	30.1°
C11	C10	C15	H15	178.8°	179.7°
C10	C11	C12	H12	179.3°	180.0°
C15	C10	C11	C12	1.3°	0.2°
C10	C15	C14	C13	0.5°	0.4°
C10	C15	C14	H15	180.0°	179.8°
C15	C10	C9	H91C	123.4°	29.8°
C15	C10	C9	H92C	3.5°	149.8°
C15	C10	C11	H11	178.6°	179.8°
C10	C15	C14	H14	179.5°	179.7°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C11	C12	C13	CL	180.0°	180.0°
C12	C13	C14	CL	179.9°	180.0°
C12	C13	C14	C15	0.2°	0.2°
C13	C12	C11	H11	179.3°	180.0°
C12	C13	C14	H14	179.8°	180.0°
C13	C14	C15	H14	180.0°	179.8°
C13	C14	C15	H15	179.6°	179.7°
C14	C13	C12	H12	179.9°	180.0°
CL	C13	C14	C15	179.9°	179.8°
CL	C13	C12	H12	0.0°	0.0°
CL	C13	C14	H14	0.1°	0.0°
C4	C5	C6	C8	177.1°	180.0°
C4	C5	C8	O1	55.3°	140.0°
C4	C5	C8	H8	173.4°	20.0°
C5	C4	C3	H3	179.5°	180.0°
C4	C5	C6	H6	178.6°	180.0°
C6	C5	C8	O1	121.8°	40.0°
C6	C5	C8	H8	3.7°	160.0°
C5	C6	C7	H7	179.5°	179.9°
C6	C5	C4	H4	178.6°	179.9°
C5	C8	O1	H8	118.5°	120.0°
C5	C8	C1	H11C	35.5°	65.0°
C5	C8	C1	H12C	156.6°	55.0°
C8	C5	C4	H4	1.5°	0.1°
C8	C5	C6	H6	1.5°	0.1°
O1	C8	C1	H11C	158.9°	55.0°
O1	C8	C1	H12C	80.0°	175.0°
C8	O1	C9	H91C	140.4°	60.0°
C8	O1	C9	H92C	20.6°	60.0°
H11C	C1	N2	H21N	132.5°	176.1°
H11C	C1	N2	H22N	107.5°	60.0°
H11C	C1	C8	H8	83.0°	175.0°
H12C	C1	N2	H21N	106.4°	64.0°
H12C	C1	N2	H22N	13.6°	59.9°
H12C	C1	C8	H8	38.0°	65.0°
H2	C2	C3	H3	0.4°	0.2°
H2	C2	C7	H7	0.4°	0.2°
H3	C3	C4	H4	0.5°	0.1°
H7	C7	C6	H6	0.5°	0.0°
H11	C11	C12	H12	0.7°	0.0°
H15	C15	C14	H14	0.5°	0.1°

Definition date:	2010-08-06
Last modified:	2011-08-19
Release status:	REL
Processing site:	EBI
Derived from:	2XNT