1WX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O20	C19	doub	1.21Å	1.26Å
C18	C19	sing	1.51Å	1.52Å
C18	O17	sing	1.43Å	1.41Å
CL2	C15	sing	1.74Å	1.74Å
C19	O21	sing	1.34Å	1.25Å
C13	C15	doub	1.38Å	1.38Å	Aromatic
C13	C11	sing	1.39Å	1.39Å	Aromatic
O17	C11	sing	1.36Å	1.36Å
C15	C14	sing	1.39Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.39Å	Aromatic
C14	C12	doub	1.38Å	1.38Å	Aromatic
C10	C12	sing	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.47Å	1.50Å
N8	C9	sing	1.35Å	1.33Å
N8	C7	sing	1.46Å	1.45Å
C9	O16	doub	1.22Å	1.22Å
C7	C1	sing	1.51Å	1.54Å
F24	C2	sing	1.35Å	1.33Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C3	sing	1.38Å	1.38Å	Aromatic
C2	C4	sing	1.39Å	1.38Å	Aromatic
F27	C3	sing	1.35Å	1.34Å
C3	C5	doub	1.39Å	1.38Å	Aromatic
C4	F25	sing	1.35Å	1.35Å
C4	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C5	F26	sing	1.35Å	1.34Å
C6	BR2	sing	1.89Å	1.87Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C18	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.09Å	1.10Å
O21	H8	sing	0.97Å	0.95Å
N8	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O20	C19	C18	115.7°	120.0°
O20	C19	O21	125.8°	120.1°
C19	C18	O17	110.4°	109.5°
C18	C19	O21	118.5°	120.0°
C19	C18	H6	109.2°	109.5°
C19	C18	H7	109.2°	109.4°
C18	O17	C11	119.5°	117.0°
O17	C18	H6	109.3°	109.5°
O17	C18	H7	109.2°	109.5°
CL2	C15	C13	118.3°	119.8°
CL2	C15	C14	119.0°	119.9°
C19	O21	H8	109.5°	117.0°
C15	C13	C11	118.6°	120.0°
C13	C15	C14	122.7°	120.4°
C15	C13	H4	120.7°	120.0°
C13	C11	O17	121.9°	120.1°
C13	C11	C10	120.0°	119.7°
C11	C13	H4	120.7°	120.0°
O17	C11	C10	118.0°	120.2°
C15	C14	C12	117.8°	120.3°
C15	C14	H5	121.1°	119.8°
C11	C10	C12	119.5°	119.7°
C11	C10	C9	123.9°	120.1°
C14	C12	C10	121.3°	119.9°
C14	C12	H3	119.3°	120.0°
C12	C14	H5	121.1°	119.9°
C12	C10	C9	116.4°	120.2°
C10	C12	H3	119.3°	120.1°
C10	C9	N8	117.6°	120.0°
C10	C9	O16	121.7°	120.0°
C9	N8	C7	120.6°	120.0°
N8	C9	O16	120.4°	120.0°
C9	N8	H9	119.7°	120.0°
N8	C7	C1	111.5°	109.5°
N8	C7	H1	108.9°	109.5°
N8	C7	H2	109.0°	109.5°
C7	N8	H9	119.7°	120.0°
C7	C1	C2	125.6°	120.0°
C7	C1	C3	117.2°	120.0°
C1	C7	H1	109.0°	109.5°
C1	C7	H2	109.0°	109.5°
F24	C2	C1	122.9°	120.0°
F24	C2	C4	116.0°	120.0°
C2	C1	C3	117.2°	120.0°
C1	C2	C4	121.1°	120.0°
C1	C3	F27	119.3°	120.0°
C1	C3	C5	121.8°	120.1°
C2	C4	F25	118.8°	119.9°
C2	C4	C6	121.4°	120.0°
F27	C3	C5	118.9°	119.9°
C3	C5	C6	121.0°	120.0°
C3	C5	F26	119.5°	120.1°
F25	C4	C6	119.8°	120.1°
C4	C6	C5	117.5°	120.0°
C4	C6	BR2	119.4°	120.0°
C6	C5	F26	119.6°	120.0°
C5	C6	BR2	122.9°	120.0°
H1	C7	H2	109.5°	109.4°
H6	C18	H7	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	C19	C18	O21	179.6°	180.0°
O20	C19	C18	O17	164.4°	0.1°
O20	C19	C18	H6	75.4°	120.0°
O20	C19	C18	H7	44.3°	120.0°
O20	C19	O21	H8	0.0°	0.0°
C19	C18	O17	H6	120.1°	120.0°
C19	C18	O17	H7	120.1°	119.9°
C19	C18	O17	C11	73.8°	179.9°
C19	C18	H6	H7	119.6°	119.9°
C18	C19	O21	H8	179.5°	179.9°
O17	C18	C19	O21	16.0°	180.0°
C18	O17	C11	C13	23.6°	0.0°
C18	O17	C11	C10	159.1°	180.0°
O17	C18	H6	H7	119.6°	120.1°
CL2	C15	C13	C14	179.5°	179.7°
CL2	C15	C13	C11	179.9°	179.9°
CL2	C15	C14	C12	179.5°	179.8°
CL2	C15	C13	H4	0.1°	0.2°
CL2	C15	C14	H5	0.5°	0.4°
O21	C19	C18	H6	104.1°	60.0°
O21	C19	C18	H7	136.1°	60.0°
C15	C13	C11	H4	180.0°	179.8°
C15	C13	C11	O17	176.8°	180.0°
C15	C13	C11	C10	0.4°	0.0°
C13	C15	C14	C12	0.0°	0.6°
C13	C15	C14	H5	180.0°	180.0°
C13	C11	O17	C10	177.3°	180.0°
C11	C13	C15	C14	0.6°	0.3°
C13	C11	C10	C12	0.3°	0.0°
C13	C11	C10	C9	175.0°	179.7°
O17	C11	C10	C12	177.7°	180.0°
O17	C11	C10	C9	7.7°	0.3°
O17	C11	C13	H4	3.2°	0.2°
C11	O17	C18	H6	166.0°	60.0°
C11	O17	C18	H7	46.3°	60.0°
C15	C14	C12	H5	180.0°	179.4°
C15	C14	C12	C10	0.8°	0.6°
C15	C14	C12	H3	179.2°	179.5°
C14	C15	C13	H4	179.4°	179.9°
C11	C10	C12	C14	0.9°	0.3°
C11	C10	C12	C9	175.0°	179.7°
C11	C10	C9	N8	29.5°	179.7°
C11	C10	C9	O16	157.6°	0.3°
C11	C10	C12	H3	179.0°	179.8°
C10	C11	C13	H4	179.6°	179.8°
C14	C12	C10	H3	180.0°	180.0°
C14	C12	C10	C9	176.0°	180.0°
C12	C10	C9	N8	145.3°	0.0°
C12	C10	C9	O16	27.6°	180.0°
C10	C12	C14	H5	179.2°	180.0°
C10	C9	N8	O16	173.0°	180.0°
C10	C9	N8	C7	173.2°	180.0°
C9	C10	C12	H3	4.0°	0.0°
C10	C9	N8	H9	6.8°	0.0°
C9	N8	C7	H9	180.0°	180.0°
C9	N8	C7	C1	96.3°	180.0°
C9	N8	C7	H1	143.4°	60.0°
C9	N8	C7	H2	24.0°	60.0°
C7	N8	C9	O16	0.2°	0.0°
N8	C7	C1	H1	120.3°	120.0°
N8	C7	C1	H2	120.3°	120.0°
N8	C7	C1	C2	15.2°	90.0°
N8	C7	C1	C3	163.5°	90.3°
N8	C7	H1	H2	119.1°	120.0°
O16	C9	N8	H9	179.8°	180.0°
C7	C1	C2	F24	0.9°	0.3°
C7	C1	C2	C3	178.8°	179.7°
C7	C1	C2	C4	179.0°	179.8°
C7	C1	C3	F27	0.3°	0.3°
C7	C1	C3	C5	178.9°	179.8°
C1	C7	H1	H2	119.1°	120.0°
C1	C7	N8	H9	83.7°	0.0°
F24	C2	C1	C4	179.9°	180.0°
F24	C2	C1	C3	179.7°	180.0°
F24	C2	C4	F25	0.5°	0.0°
F24	C2	C4	C6	179.8°	180.0°
C2	C1	C3	F27	179.2°	180.0°
C2	C1	C3	C5	0.0°	0.0°
C1	C2	C4	F25	179.6°	180.0°
C1	C2	C4	C6	0.1°	0.0°
C2	C1	C7	H1	135.5°	150.0°
C2	C1	C7	H2	105.1°	30.0°
C3	C1	C2	C4	0.2°	0.0°
C1	C3	F27	C5	179.2°	180.0°
C1	C3	C5	C6	0.2°	0.0°
C1	C3	C5	F26	179.4°	180.0°
C3	C1	C7	H1	43.2°	29.8°
C3	C1	C7	H2	76.2°	149.7°
C2	C4	F25	C6	179.7°	180.0°
C2	C4	C6	C5	0.1°	0.0°
C2	C4	C6	BR2	175.8°	179.9°
F27	C3	C5	C6	179.4°	180.0°
F27	C3	C5	F26	0.2°	0.1°
C3	C5	C6	C4	0.3°	0.0°
C3	C5	C6	F26	179.6°	180.0°
C3	C5	C6	BR2	175.8°	179.9°
F25	C4	C6	C5	179.8°	180.0°
F25	C4	C6	BR2	4.5°	0.1°
C4	C6	C5	BR2	175.5°	180.0°
C4	C6	C5	F26	179.3°	180.0°
F26	C5	C6	BR2	3.8°	0.0°
H1	C7	N8	H9	36.5°	120.0°
H2	C7	N8	H9	155.9°	120.0°
H3	C12	C14	H5	0.8°	0.1°

Release date:	2014-04-30
Definition date:	2013-07-17
Last modified:	2014-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	4LB4