4O8

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	1.42Å
CL2	C15	sing	1.74Å	1.76Å
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	1.40Å	Aromatic
C14	C12	doub	1.38Å	1.38Å	Aromatic
C10	C12	sing	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.48Å	1.50Å
N8	C9	sing	1.35Å	1.33Å
N8	C7	sing	1.47Å	1.45Å
C9	O16	doub	1.22Å	1.22Å
C7	C1	sing	1.51Å	1.53Å
F24	C3	sing	1.35Å	1.32Å
C1	C3	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.45Å	Aromatic
C3	C5	sing	1.38Å	1.38Å	Aromatic
F25	C2	sing	1.35Å	1.33Å
C2	C4	doub	1.38Å	1.37Å	Aromatic
C5	C6	doub	1.38Å	1.36Å	Aromatic
C4	C6	sing	1.38Å	1.36Å	Aromatic
C6	BR2	sing	1.89Å	1.97Å
O21	H1	sing	0.97Å	0.95Å
C18	H2	sing	1.09Å	1.10Å
C18	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
N8	H7	sing	0.97Å	1.00Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.08Å	1.08Å
C4	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O20	C19	C18	114.9°	120.0°
O20	C19	O21	126.0°	120.0°
C19	C18	O17	109.3°	109.5°
C18	C19	O21	119.2°	120.0°
C19	C18	H2	109.5°	109.5°
C19	C18	H3	109.5°	109.5°
C18	O17	C11	119.8°	117.0°
O17	C18	H2	109.5°	109.4°
O17	C18	H3	109.5°	109.5°
CL2	C15	C13	118.5°	119.8°
CL2	C15	C14	118.7°	119.8°
C19	O21	H1	109.5°	116.9°
C15	C13	C11	118.9°	120.1°
C13	C15	C14	122.8°	120.4°
C15	C13	H4	120.5°	120.0°
C13	C11	O17	122.2°	120.1°
C13	C11	C10	119.7°	119.7°
C11	C13	H4	120.5°	120.0°
O17	C11	C10	118.0°	120.1°
C15	C14	C12	117.4°	120.3°
C15	C14	H5	121.3°	119.9°
C11	C10	C12	119.2°	119.6°
C11	C10	C9	123.6°	120.2°
C14	C12	C10	121.9°	119.9°
C12	C14	H5	121.3°	119.8°
C14	C12	H6	119.0°	120.1°
C12	C10	C9	117.0°	120.2°
C10	C12	H6	119.1°	120.0°
C10	C9	N8	116.7°	120.0°
C10	C9	O16	121.3°	120.0°
C9	N8	C7	122.5°	120.0°
N8	C9	O16	121.6°	120.1°
C9	N8	H7	118.8°	120.0°
N8	C7	C1	111.5°	109.5°
C7	N8	H7	118.7°	120.0°
N8	C7	H8	109.0°	109.5°
N8	C7	H9	109.0°	109.5°
C7	C1	C3	127.3°	120.0°
C7	C1	C2	116.0°	120.0°
C1	C7	H8	109.0°	109.5°
C1	C7	H9	109.0°	109.5°
F24	C3	C1	121.7°	120.0°
F24	C3	C5	116.1°	120.0°
C3	C1	C2	116.5°	120.0°
C1	C3	C5	122.2°	120.0°
C1	C2	F25	117.9°	120.0°
C1	C2	C4	122.1°	119.9°
C3	C5	C6	117.0°	120.0°
C3	C5	H10	121.5°	120.0°
F25	C2	C4	120.1°	120.0°
C2	C4	C6	116.1°	120.0°
C2	C4	H11	121.9°	120.0°
C5	C6	C4	126.1°	120.0°
C5	C6	BR2	115.8°	120.0°
C6	C5	H10	121.5°	120.0°
C4	C6	BR2	117.9°	120.0°
C6	C4	H11	121.9°	120.0°
H2	C18	H3	109.5°	109.4°
H8	C7	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	C19	C18	O21	179.4°	180.0°
O20	C19	C18	O17	163.7°	0.0°
O20	C19	O21	H1	0.0°	0.0°
O20	C19	C18	H2	76.3°	120.0°
O20	C19	C18	H3	43.7°	120.0°
C19	C18	O17	H2	120.0°	120.1°
C19	C18	O17	H3	120.0°	120.0°
C19	C18	O17	C11	74.4°	180.0°
C18	C19	O21	H1	179.4°	180.0°
C19	C18	H2	H3	120.1°	120.0°
O17	C18	C19	O21	16.9°	180.0°
C18	O17	C11	C13	23.4°	0.3°
C18	O17	C11	C10	160.2°	180.0°
O17	C18	H2	H3	120.1°	120.0°
CL2	C15	C13	C14	179.8°	179.9°
CL2	C15	C13	C11	179.9°	180.0°
CL2	C15	C14	C12	180.0°	180.0°
CL2	C15	C13	H4	0.1°	0.1°
CL2	C15	C14	H5	0.1°	0.1°
O21	C19	C18	H2	103.1°	60.0°
O21	C19	C18	H3	136.9°	60.0°
C15	C13	C11	H4	180.0°	179.8°
C15	C13	C11	O17	176.9°	180.0°
C15	C13	C11	C10	0.6°	0.3°
C13	C15	C14	C12	0.2°	0.1°
C13	C15	C14	H5	179.8°	180.0°
C13	C11	O17	C10	176.4°	179.7°
C11	C13	C15	C14	0.1°	0.1°
C13	C11	C10	C12	1.2°	0.6°
C13	C11	C10	C9	175.8°	179.7°
O17	C11	C10	C12	177.7°	179.7°
O17	C11	C10	C9	7.8°	0.0°
C11	O17	C18	H2	165.6°	60.0°
C11	O17	C18	H3	45.6°	60.0°
O17	C11	C13	H4	3.1°	0.1°
C15	C14	C12	H5	180.0°	179.9°
C15	C14	C12	C10	0.5°	0.3°
C14	C15	C13	H4	179.9°	179.9°
C15	C14	C12	H6	179.5°	179.9°
C11	C10	C12	C14	1.2°	0.6°
C11	C10	C12	C9	174.9°	179.8°
C11	C10	C9	N8	29.2°	180.0°
C11	C10	C9	O16	157.9°	0.0°
C10	C11	C13	H4	179.4°	179.8°
C11	C10	C12	H6	178.8°	179.7°
C14	C12	C10	H6	180.0°	179.7°
C14	C12	C10	C9	176.1°	179.7°
C12	C10	C9	N8	145.5°	0.2°
C12	C10	C9	O16	27.4°	179.7°
C10	C12	C14	H5	179.5°	179.8°
C10	C9	N8	O16	172.9°	180.0°
C10	C9	N8	C7	173.2°	180.0°
C9	C10	C12	H6	3.9°	0.1°
C10	C9	N8	H7	6.8°	0.0°
C9	N8	C7	H7	180.0°	180.0°
C9	N8	C7	C1	92.2°	180.0°
C9	N8	C7	H8	147.5°	59.9°
C9	N8	C7	H9	28.1°	60.0°
C7	N8	C9	O16	0.3°	0.0°
N8	C7	C1	H8	120.3°	120.0°
N8	C7	C1	H9	120.3°	120.0°
N8	C7	C1	C3	7.8°	90.0°
N8	C7	C1	C2	167.3°	89.7°
N8	C7	H8	H9	119.1°	120.0°
O16	C9	N8	H7	179.7°	180.0°
C7	C1	C3	F24	4.2°	0.0°
C7	C1	C3	C2	175.0°	179.7°
C7	C1	C3	C5	176.0°	180.0°
C7	C1	C2	F25	3.4°	0.0°
C7	C1	C2	C4	176.8°	180.0°
C1	C7	N8	H7	87.7°	0.0°
C1	C7	H8	H9	119.1°	120.0°
F24	C3	C1	C5	179.8°	180.0°
F24	C3	C1	C2	179.2°	179.7°
F24	C3	C5	C6	179.7°	180.0°
F24	C3	C5	H10	0.2°	0.0°
C3	C1	C2	F25	179.0°	179.7°
C3	C1	C2	C4	1.2°	0.3°
C1	C3	C5	C6	0.4°	0.0°
C3	C1	C7	H8	128.1°	30.0°
C3	C1	C7	H9	112.5°	150.0°
C1	C3	C5	H10	179.6°	180.0°
C2	C1	C3	C5	1.0°	0.3°
C1	C2	F25	C4	179.8°	180.0°
C1	C2	C4	C6	0.8°	0.1°
C2	C1	C7	H8	47.0°	150.3°
C2	C1	C7	H9	72.4°	30.3°
C1	C2	C4	H11	179.2°	180.0°
C3	C5	C6	H10	180.0°	180.0°
C3	C5	C6	C4	0.0°	0.3°
C3	C5	C6	BR2	174.4°	179.9°
F25	C2	C4	C6	179.4°	180.0°
F25	C2	C4	H11	0.6°	0.0°
C2	C4	C6	C5	0.2°	0.2°
C2	C4	C6	H11	180.0°	180.0°
C2	C4	C6	BR2	174.1°	180.0°
C5	C6	C4	BR2	174.3°	179.8°
C5	C6	C4	H11	179.8°	179.7°
C4	C6	C5	H10	180.0°	179.8°
BR2	C6	C5	H10	5.6°	0.0°
BR2	C6	C4	H11	5.9°	0.1°
H5	C14	C12	H6	0.5°	0.1°
H7	N8	C7	H8	32.6°	120.0°
H7	N8	C7	H9	152.0°	120.0°

Release date:	2014-04-30
Definition date:	2013-07-18
Last modified:	2014-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	4LBS