VVQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C17	sing	1.38Å	1.40Å	Aromatic
C16	C15	doub	1.40Å	1.40Å	Aromatic
C17	N18	doub	1.32Å	1.35Å	Aromatic
N18	C19	sing	1.33Å	1.41Å	Aromatic
C19	N21	sing	1.38Å	1.35Å
C19	N20	doub	1.32Å	1.36Å	Aromatic
N20	C15	sing	1.33Å	1.40Å	Aromatic
C15	C11	sing	1.48Å	1.36Å
C11	N7	sing	1.37Å	1.36Å	Aromatic
C11	C10	doub	1.36Å	1.38Å	Aromatic
N7	C8	sing	1.36Å	1.38Å	Aromatic
C10	C9	sing	1.41Å	1.38Å	Aromatic
C9	C12	sing	1.47Å	1.44Å
C9	C8	doub	1.39Å	1.38Å	Aromatic
C12	O13	doub	1.22Å	1.24Å
C12	N14	sing	1.35Å	1.29Å
C8	C1	sing	1.48Å	1.37Å
C1	C6	sing	1.40Å	1.41Å	Aromatic
C1	C2	doub	1.40Å	1.41Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C5	CL	sing	1.74Å	1.80Å
C5	C4	sing	1.39Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.41Å	Aromatic
C2	C22	sing	1.51Å	1.41Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
N21	H211	sing	0.97Å	1.00Å
N21	H212	sing	0.97Å	1.00Å
N7	H7	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
N14	H141	sing	0.97Å	1.00Å
N14	H142	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C22	H221	sing	1.09Å	1.10Å
C22	H222	sing	1.09Å	1.10Å
C22	H223	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	C15	120.6°	118.4°
C16	C17	N18	120.2°	119.3°
C17	C16	H16	119.7°	120.7°
C16	C17	H17	119.9°	120.4°
C16	C15	N20	117.9°	118.9°
C16	C15	C11	123.5°	120.5°
C15	C16	H16	119.7°	120.8°
C17	N18	C19	120.1°	121.0°
N18	C17	H17	119.9°	120.3°
N18	C19	N21	118.9°	119.1°
N18	C19	N20	120.0°	121.8°
N21	C19	N20	121.1°	119.1°
C19	N21	H211	109.5°	120.0°
C19	N21	H212	109.5°	120.0°
C19	N20	C15	121.1°	120.5°
N20	C15	C11	118.6°	120.6°
C15	C11	N7	121.0°	125.7°
C15	C11	C10	129.4°	125.6°
N7	C11	C10	109.4°	108.8°
C11	N7	C8	106.1°	109.0°
C11	N7	H7	126.9°	125.5°
C11	C10	C9	108.1°	107.4°
C11	C10	H10	126.0°	126.3°
N7	C8	C9	110.4°	107.9°
N7	C8	C1	117.8°	126.1°
C8	N7	H7	126.9°	125.5°
C10	C9	C12	126.7°	126.5°
C10	C9	C8	105.9°	106.9°
C9	C10	H10	126.0°	126.3°
C12	C9	C8	127.3°	126.6°
C9	C12	O13	125.9°	119.9°
C9	C12	N14	120.9°	120.0°
C9	C8	C1	131.6°	126.1°
O13	C12	N14	112.7°	120.1°
C12	N14	H141	120.0°	120.0°
C12	N14	H142	120.0°	119.9°
C8	C1	C6	122.9°	120.1°
C8	C1	C2	124.0°	120.1°
C6	C1	C2	112.8°	119.7°
C1	C6	C5	122.7°	119.8°
C1	C6	H6	118.7°	120.1°
C1	C2	C3	122.9°	119.8°
C1	C2	C22	122.7°	120.1°
C6	C5	CL	121.2°	119.9°
C6	C5	C4	125.4°	120.2°
C5	C6	H6	118.7°	120.0°
CL	C5	C4	113.4°	119.9°
C5	C4	C3	112.5°	120.3°
C5	C4	H4	123.8°	119.9°
C4	C3	C2	123.7°	120.2°
C3	C4	H4	123.7°	119.9°
C4	C3	H3	118.1°	119.9°
C3	C2	C22	114.3°	120.1°
C2	C3	H3	118.2°	119.9°
C2	C22	H221	109.5°	109.5°
C2	C22	H222	109.5°	109.4°
C2	C22	H223	109.5°	109.5°
H211	N21	H212	109.5°	119.9°
H141	N14	H142	120.0°	120.0°
H221	C22	H222	109.4°	109.5°
H221	C22	H223	109.5°	109.5°
H222	C22	H223	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	C15	H16	180.0°	179.7°
C16	C17	N18	H17	180.0°	179.9°
C16	C17	N18	C19	3.1°	0.0°
C17	C16	C15	N20	1.4°	0.0°
C17	C16	C15	C11	178.2°	180.0°
C15	C16	C17	N18	2.1°	0.0°
C16	C15	N20	C19	4.0°	0.0°
C16	C15	N20	C11	179.7°	180.0°
C16	C15	C11	N7	178.9°	0.0°
C16	C15	C11	C10	7.3°	179.7°
C15	C16	C17	H17	177.9°	180.0°
C17	N18	C19	N21	179.9°	180.0°
C17	N18	C19	N20	0.5°	0.0°
N18	C17	C16	H16	177.9°	179.7°
N18	C19	N21	N20	179.3°	180.0°
N18	C19	N20	C15	3.1°	0.0°
C19	N18	C17	H17	176.9°	179.9°
N18	C19	N21	H211	0.0°	0.0°
N18	C19	N21	H212	120.0°	179.9°
N21	C19	N20	C15	176.2°	180.0°
C19	N21	H211	H212	120.0°	179.9°
C19	N20	C15	C11	175.6°	180.0°
N20	C19	N21	H211	179.3°	180.0°
N20	C19	N21	H212	60.7°	0.1°
N20	C15	C11	N7	1.5°	180.0°
N20	C15	C11	C10	172.4°	0.3°
N20	C15	C16	H16	178.6°	179.7°
C15	C11	N7	C10	175.0°	179.8°
C15	C11	N7	C8	177.6°	180.0°
C15	C11	C10	C9	176.6°	179.9°
C11	C15	C16	H16	1.7°	0.3°
C15	C11	N7	H7	2.4°	0.0°
C15	C11	C10	H10	3.3°	0.0°
C11	N7	C8	H7	180.0°	180.0°
N7	C11	C10	C9	2.2°	0.2°
C11	N7	C8	C9	2.1°	0.1°
C11	N7	C8	C1	178.0°	180.0°
N7	C11	C10	H10	177.7°	179.7°
C10	C11	N7	C8	2.6°	0.2°
C11	C10	C9	H10	180.0°	179.9°
C11	C10	C9	C12	176.9°	180.0°
C11	C10	C9	C8	0.9°	0.1°
C10	C11	N7	H7	177.4°	179.8°
N7	C8	C9	C10	0.8°	0.0°
N7	C8	C9	C12	175.2°	179.9°
N7	C8	C9	C1	175.1°	179.8°
N7	C8	C1	C6	94.7°	65.0°
N7	C8	C1	C2	79.1°	115.2°
C10	C9	C12	C8	175.2°	179.9°
C10	C9	C12	O13	10.2°	179.9°
C10	C9	C12	N14	178.5°	0.1°
C10	C9	C8	C1	175.9°	179.9°
C9	C12	O13	N14	172.0°	179.9°
C12	C9	C8	C1	0.1°	0.1°
C12	C9	C10	H10	3.1°	0.2°
C9	C12	N14	H141	172.4°	0.1°
C9	C12	N14	H142	7.6°	180.0°
C8	C9	C12	O13	165.0°	0.1°
C8	C9	C12	N14	6.3°	179.8°
C9	C8	C1	C6	90.5°	114.8°
C9	C8	C1	C2	95.7°	65.0°
C9	C8	N7	H7	177.9°	179.9°
C8	C9	C10	H10	179.1°	179.8°
O13	C12	N14	H141	0.0°	179.9°
O13	C12	N14	H142	180.0°	0.0°
C12	N14	H141	H142	180.0°	179.9°
C8	C1	C6	C2	174.5°	179.8°
C8	C1	C6	C5	175.9°	180.0°
C8	C1	C2	C3	175.6°	179.7°
C8	C1	C2	C22	1.0°	0.0°
C1	C8	N7	H7	2.0°	0.0°
C8	C1	C6	H6	4.0°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	CL	179.0°	180.0°
C1	C6	C5	C4	0.9°	0.0°
C6	C1	C2	C3	1.2°	0.5°
C6	C1	C2	C22	175.4°	179.8°
C2	C1	C6	C5	1.5°	0.2°
C1	C2	C3	C4	0.3°	0.5°
C1	C2	C3	C22	176.8°	179.7°
C2	C1	C6	H6	178.5°	179.8°
C1	C2	C3	H3	179.7°	179.7°
C1	C2	C22	H221	88.2°	90.0°
C1	C2	C22	H222	151.9°	150.0°
C1	C2	C22	H223	31.9°	30.0°
C6	C5	CL	C4	178.3°	180.0°
C6	C5	C4	C3	0.2°	0.1°
C6	C5	C4	H4	179.8°	180.0°
CL	C5	C4	C3	178.1°	180.0°
CL	C5	C6	H6	1.0°	0.1°
CL	C5	C4	H4	2.0°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.4°	0.3°
C4	C5	C6	H6	179.1°	180.0°
C5	C4	C3	H3	179.5°	180.0°
C4	C3	C2	H3	180.0°	179.7°
C4	C3	C2	C22	176.6°	179.7°
C2	C3	C4	H4	179.5°	179.7°
C3	C2	C22	H221	88.7°	89.7°
C3	C2	C22	H222	31.3°	30.3°
C3	C2	C22	H223	151.3°	150.2°
C22	C2	C3	H3	3.4°	0.0°
C2	C22	H221	H222	120.0°	120.0°
C2	C22	H221	H223	120.0°	120.1°
C2	C22	H222	H223	120.0°	120.0°
H16	C16	C17	H17	2.1°	0.3°
H4	C4	C3	H3	0.5°	0.0°
H221	C22	H222	H223	120.0°	120.0°

Release date:	2014-07-23
Definition date:	2014-04-30
Last modified:	2014-07-18
Release status:	REL
Processing site:	EBI
Derived from:	4D0W