DQP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR6	C5	sing	1.89Å	1.90Å
BR4	C3	sing	1.89Å	1.88Å
C5	C3	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
BR3	C6	sing	1.89Å	1.90Å
C3	C1	sing	1.38Å	1.39Å	Aromatic
C6	C4	doub	1.38Å	1.37Å	Aromatic
O16	C9	doub	1.22Å	1.22Å
C12	C14	doub	1.38Å	1.39Å	Aromatic
C12	C10	sing	1.40Å	1.39Å	Aromatic
C1	C7	sing	1.51Å	1.52Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.47Å	1.50Å
C9	N8	sing	1.35Å	1.34Å
C14	C15	sing	1.39Å	1.39Å	Aromatic
C4	C2	sing	1.38Å	1.39Å	Aromatic
C4	BR7	sing	1.89Å	1.88Å
C7	N8	sing	1.46Å	1.46Å
C10	C11	doub	1.40Å	1.39Å	Aromatic
C2	BR5	sing	1.89Å	1.89Å
C15	CL2	sing	1.74Å	1.80Å
C15	C13	doub	1.38Å	1.40Å	Aromatic
C11	C13	sing	1.39Å	1.40Å	Aromatic
C11	O17	sing	1.36Å	1.37Å
O17	C18	sing	1.43Å	1.42Å
C18	C19	sing	1.51Å	1.52Å
O20	C19	doub	1.21Å	1.25Å
C19	O21	sing	1.34Å	1.24Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
N8	H3	sing	0.97Å	1.00Å
C12	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
O21	H9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR6	C5	C3	120.4°	120.0°
BR6	C5	C6	119.8°	120.0°
BR4	C3	C5	116.8°	120.0°
BR4	C3	C1	122.0°	120.0°
C3	C5	C6	119.9°	120.0°
C5	C3	C1	121.2°	120.0°
C5	C6	BR3	120.7°	120.0°
C5	C6	C4	119.4°	120.0°
BR3	C6	C4	119.9°	120.0°
C3	C1	C7	122.7°	120.0°
C3	C1	C2	118.3°	120.0°
C6	C4	C2	121.4°	120.0°
C6	C4	BR7	116.9°	120.0°
O16	C9	C10	115.8°	120.0°
O16	C9	N8	120.9°	119.9°
C14	C12	C10	121.0°	119.9°
C12	C14	C15	119.7°	120.3°
C14	C12	H4	119.5°	120.0°
C12	C14	H6	120.1°	119.9°
C12	C10	C9	115.6°	120.2°
C12	C10	C11	119.7°	119.7°
C10	C12	H4	119.5°	120.1°
C7	C1	C2	118.8°	120.0°
C1	C7	N8	95.8°	109.5°
C1	C7	H1	112.8°	109.5°
C1	C7	H2	112.8°	109.5°
C1	C2	C4	119.8°	120.0°
C1	C2	BR5	120.3°	120.0°
C10	C9	N8	123.2°	120.0°
C9	C10	C11	124.6°	120.1°
C9	N8	C7	126.1°	120.0°
C9	N8	H3	116.9°	119.9°
C14	C15	CL2	118.8°	119.9°
C14	C15	C13	119.3°	120.3°
C15	C14	H6	120.1°	119.8°
C2	C4	BR7	121.7°	120.0°
C4	C2	BR5	119.9°	120.0°
N8	C7	H1	112.8°	109.4°
N8	C7	H2	112.8°	109.5°
C7	N8	H3	116.9°	120.0°
C10	C11	C13	119.4°	119.7°
C10	C11	O17	119.8°	120.2°
CL2	C15	C13	121.9°	119.8°
C15	C13	C11	120.8°	120.1°
C15	C13	H5	119.6°	119.9°
C13	C11	O17	120.9°	120.2°
C11	C13	H5	119.6°	120.0°
C11	O17	C18	121.0°	117.0°
O17	C18	C19	110.7°	109.4°
O17	C18	H7	109.2°	109.4°
O17	C18	H8	109.1°	109.5°
C18	C19	O20	121.0°	120.1°
C18	C19	O21	117.8°	120.0°
C19	C18	H7	109.2°	109.5°
C19	C18	H8	109.2°	109.5°
O20	C19	O21	121.1°	120.0°
C19	O21	H9	109.5°	117.0°
H1	C7	H2	109.5°	109.5°
H7	C18	H8	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR6	C5	C3	BR4	0.8°	0.0°
BR6	C5	C3	C6	179.0°	180.0°
BR6	C5	C6	BR3	2.0°	0.0°
BR6	C5	C3	C1	178.8°	180.0°
BR6	C5	C6	C4	179.8°	179.7°
BR4	C3	C5	C1	178.1°	180.0°
BR4	C3	C5	C6	178.2°	180.0°
BR4	C3	C1	C7	4.9°	0.1°
BR4	C3	C1	C2	179.4°	179.8°
C3	C5	C6	BR3	179.0°	180.0°
C3	C5	C6	C4	0.8°	0.3°
C5	C3	C1	C7	177.2°	179.9°
C5	C3	C1	C2	1.5°	0.2°
C5	C6	BR3	C4	178.2°	179.7°
C6	C5	C3	C1	0.1°	0.0°
C5	C6	C4	C2	0.4°	0.2°
C5	C6	C4	BR7	178.9°	179.7°
BR3	C6	C4	C2	178.6°	180.0°
BR3	C6	C4	BR7	0.7°	0.0°
C3	C1	C7	C2	175.7°	179.7°
C3	C1	C2	C4	1.9°	0.3°
C3	C1	C7	N8	106.8°	90.3°
C3	C1	C2	BR5	180.0°	179.7°
C3	C1	C7	H1	10.9°	29.7°
C3	C1	C7	H2	135.5°	149.7°
C6	C4	C2	C1	1.0°	0.0°
C6	C4	C2	BR7	179.2°	180.0°
C6	C4	C2	BR5	179.1°	180.0°
O16	C9	C10	C12	41.4°	179.7°
O16	C9	C10	N8	178.6°	180.0°
O16	C9	N8	C7	2.6°	0.0°
O16	C9	C10	C11	140.0°	0.0°
O16	C9	N8	H3	177.4°	180.0°
C14	C12	C10	H4	180.0°	180.0°
C14	C12	C10	C9	179.7°	180.0°
C12	C14	C15	H6	180.0°	180.0°
C14	C12	C10	C11	1.0°	0.3°
C12	C14	C15	CL2	179.8°	180.0°
C12	C14	C15	C13	0.2°	0.3°
C12	C10	C9	C11	178.6°	179.7°
C12	C10	C9	N8	137.2°	0.3°
C10	C12	C14	C15	0.7°	0.0°
C12	C10	C11	C13	0.8°	0.3°
C12	C10	C11	O17	179.4°	179.7°
C10	C12	C14	H6	179.3°	180.0°
C1	C7	N8	C9	73.6°	180.0°
C7	C1	C2	C4	177.8°	180.0°
C1	C7	N8	H1	117.7°	120.0°
C1	C7	N8	H2	117.7°	120.0°
C7	C1	C2	BR5	4.1°	0.0°
C1	C7	H1	H2	126.5°	120.1°
C1	C7	N8	H3	106.4°	0.0°
C1	C2	C4	BR5	178.1°	180.0°
C1	C2	C4	BR7	179.8°	180.0°
C2	C1	C7	N8	68.9°	90.0°
C2	C1	C7	H1	173.4°	150.0°
C2	C1	C7	H2	48.8°	30.0°
C10	C9	N8	C7	175.9°	180.0°
C9	C10	C11	C13	179.3°	180.0°
C9	C10	C11	O17	0.8°	0.0°
C10	C9	N8	H3	4.1°	0.0°
C9	C10	C12	H4	0.3°	0.0°
C9	N8	C7	H3	180.0°	180.0°
N8	C9	C10	C11	41.4°	180.0°
C9	N8	C7	H1	44.1°	60.0°
C9	N8	C7	H2	168.7°	60.0°
C14	C15	CL2	C13	180.0°	179.7°
C14	C15	C13	C11	0.0°	0.3°
C15	C14	C12	H4	179.3°	180.0°
C14	C15	C13	H5	180.0°	179.7°
BR7	C4	C2	BR5	1.7°	0.0°
N8	C7	H1	H2	126.4°	120.0°
C10	C11	C13	C15	0.3°	0.0°
C10	C11	C13	O17	179.9°	180.0°
C10	C11	O17	C18	179.4°	180.0°
C11	C10	C12	H4	179.0°	179.7°
C10	C11	C13	H5	179.7°	180.0°
CL2	C15	C13	C11	180.0°	180.0°
CL2	C15	C13	H5	0.0°	0.0°
CL2	C15	C14	H6	0.2°	0.0°
C15	C13	C11	H5	180.0°	180.0°
C15	C13	C11	O17	179.9°	180.0°
C13	C15	C14	H6	179.7°	179.7°
C13	C11	O17	C18	0.8°	0.0°
C11	O17	C18	C19	153.2°	180.0°
O17	C11	C13	H5	0.1°	0.0°
C11	O17	C18	H7	33.0°	60.0°
C11	O17	C18	H8	86.6°	60.0°
O17	C18	C19	H7	120.2°	119.9°
O17	C18	C19	H8	120.2°	120.0°
O17	C18	C19	O20	31.6°	0.0°
O17	C18	C19	O21	147.8°	180.0°
O17	C18	H7	H8	119.4°	120.0°
C18	C19	O20	O21	179.4°	179.9°
C19	C18	H7	H8	119.4°	120.1°
C18	C19	O21	H9	179.4°	180.0°
O20	C19	C18	H7	88.6°	119.9°
O20	C19	C18	H8	151.8°	120.0°
O20	C19	O21	H9	0.0°	0.1°
O21	C19	C18	H7	92.0°	60.0°
O21	C19	C18	H8	27.6°	60.0°
H1	C7	N8	H3	136.0°	120.0°
H2	C7	N8	H3	11.3°	120.0°
H4	C12	C14	H6	0.7°	0.0°

Release date:	2016-10-12
Definition date:	2015-01-15
Last modified:	2016-10-07
Release status:	REL
Processing site:	EBI
Derived from:	4XMJ