A0B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C16	sing	1.74Å	1.72Å
CL1	C17	sing	1.74Å	1.72Å
C16	C17	doub	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
C17	C18	sing	1.39Å	1.39Å	Aromatic
CL3	C15	sing	1.74Å	1.72Å
C15	C14	doub	1.39Å	1.39Å	Aromatic
C18	CL	sing	1.74Å	1.72Å
C18	C13	doub	1.40Å	1.39Å	Aromatic
BR	C12	sing	1.89Å	1.90Å
C14	C13	sing	1.41Å	1.43Å	Aromatic
C14	C19	sing	1.48Å	1.52Å
C13	C2	sing	1.47Å	1.50Å
O4	C19	doub	1.22Å	1.26Å
C	C12	doub	1.36Å	1.38Å
C	C1	sing	1.40Å	1.39Å
C12	C11	sing	1.40Å	1.42Å
C19	O3	sing	1.35Å	1.24Å
C2	C1	doub	1.42Å	1.46Å
C2	C3	sing	1.42Å	1.39Å
C1	C9	sing	1.41Å	1.40Å
C11	O2	doub	1.35Å	1.27Å
C11	C10	sing	1.39Å	1.42Å
C4	C3	doub	1.41Å	1.43Å	Aromatic
C4	C5	sing	1.36Å	1.34Å	Aromatic
C3	C8	sing	1.41Å	1.45Å	Aromatic
C9	C10	doub	1.39Å	1.39Å
C9	O1	sing	1.35Å	1.39Å
BR3	C5	sing	1.89Å	1.88Å
C10	BR1	sing	1.89Å	1.88Å
C5	C6	doub	1.40Å	1.46Å	Aromatic
C8	O1	sing	1.35Å	1.38Å
C8	C7	doub	1.39Å	1.42Å	Aromatic
C6	C7	sing	1.39Å	1.48Å	Aromatic
C6	O	sing	1.35Å	1.23Å
C7	BR2	sing	1.89Å	1.90Å
O3	H2	sing	0.97Å	0.95Å
C4	H1	sing	1.08Å	1.08Å
C	H	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C16	C17	120.0°	119.8°
CL2	C16	C15	119.8°	119.8°
CL1	C17	C16	119.8°	119.8°
CL1	C17	C18	119.9°	119.8°
C17	C16	C15	120.2°	120.5°
C16	C17	C18	120.3°	120.4°
C16	C15	CL3	119.8°	120.0°
C16	C15	C14	120.3°	120.0°
C17	C18	CL	120.3°	120.0°
C17	C18	C13	120.4°	120.0°
CL3	C15	C14	119.9°	120.1°
C15	C14	C13	119.4°	119.6°
C15	C14	C19	120.2°	120.2°
CL	C18	C13	119.2°	120.0°
C18	C13	C14	119.3°	119.6°
C18	C13	C2	119.1°	120.2°
BR	C12	C	118.6°	119.8°
BR	C12	C11	117.5°	119.8°
C13	C14	C19	120.3°	120.2°
C14	C13	C2	121.5°	120.2°
C14	C19	O4	117.2°	120.0°
C14	C19	O3	118.9°	120.0°
C13	C2	C1	117.0°	120.9°
C13	C2	C3	123.4°	120.9°
O4	C19	O3	123.9°	120.0°
C12	C	C1	119.6°	119.9°
C	C12	C11	123.9°	120.4°
C12	C	H	120.2°	120.0°
C	C1	C2	122.2°	120.5°
C	C1	C9	119.2°	120.1°
C1	C	H	120.2°	120.1°
C12	C11	O2	122.8°	119.8°
C12	C11	C10	114.6°	120.5°
C19	O3	H2	109.5°	117.0°
C1	C2	C3	119.3°	118.2°
C2	C1	C9	118.5°	119.4°
C2	C3	C4	122.1°	120.6°
C2	C3	C8	119.7°	119.4°
C1	C9	C10	120.7°	119.3°
C1	C9	O1	121.6°	120.7°
O2	C11	C10	122.5°	119.7°
C11	C10	C9	121.9°	119.9°
C11	C10	BR1	118.8°	120.1°
C3	C4	C5	122.1°	119.9°
C4	C3	C8	118.2°	120.1°
C3	C4	H1	119.0°	120.0°
C4	C5	BR3	120.8°	119.8°
C4	C5	C6	123.4°	120.4°
C5	C4	H1	118.9°	120.1°
C3	C8	O1	119.9°	120.7°
C3	C8	C7	120.1°	119.3°
C10	C9	O1	117.6°	120.0°
C9	C10	BR1	119.3°	120.0°
C9	O1	C8	120.8°	121.7°
BR3	C5	C6	115.8°	119.8°
C5	C6	C7	114.9°	120.4°
C5	C6	O	120.9°	119.8°
O1	C8	C7	120.0°	120.0°
C8	C7	C6	121.1°	119.9°
C8	C7	BR2	122.5°	120.1°
C7	C6	O	124.0°	119.8°
C6	C7	BR2	116.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C16	C17	CL1	0.1°	0.3°
CL2	C16	C17	C15	179.5°	179.6°
CL2	C16	C17	C18	179.8°	180.0°
CL2	C16	C15	CL3	0.7°	0.3°
CL2	C16	C15	C14	179.4°	179.6°
CL1	C17	C16	C18	180.0°	179.7°
CL1	C17	C16	C15	179.6°	180.0°
CL1	C17	C18	CL	3.2°	0.2°
CL1	C17	C18	C13	179.3°	179.7°
C17	C16	C15	CL3	179.9°	180.0°
C17	C16	C15	C14	0.1°	0.0°
C16	C17	C18	CL	176.7°	179.9°
C16	C17	C18	C13	0.7°	0.6°
C15	C16	C17	C18	0.3°	0.3°
C16	C15	CL3	C14	180.0°	180.0°
C16	C15	C14	C13	1.6°	0.0°
C16	C15	C14	C19	173.7°	180.0°
C17	C18	CL	C13	177.5°	179.5°
C17	C18	C13	C14	2.2°	0.6°
C17	C18	C13	C2	176.6°	179.7°
CL3	C15	C14	C13	178.4°	180.0°
CL3	C15	C14	C19	6.3°	0.0°
C15	C14	C13	C18	2.6°	0.2°
C15	C14	C13	C19	175.3°	180.0°
C15	C14	C13	C2	176.2°	180.0°
C15	C14	C19	O4	28.6°	90.0°
C15	C14	C19	O3	152.4°	90.0°
CL	C18	C13	C14	175.3°	180.0°
CL	C18	C13	C2	5.9°	0.2°
C18	C13	C14	C2	178.8°	179.7°
C18	C13	C14	C19	172.7°	179.7°
C18	C13	C2	C1	118.1°	90.3°
C18	C13	C2	C3	68.2°	89.8°
BR	C12	C	C11	177.6°	180.0°
BR	C12	C	C1	175.0°	180.0°
BR	C12	C11	O2	8.0°	0.0°
BR	C12	C11	C10	174.8°	180.0°
BR	C12	C	H	5.0°	0.1°
C13	C14	C19	O4	146.7°	90.0°
C13	C14	C19	O3	32.3°	90.0°
C14	C13	C2	C1	63.1°	90.0°
C14	C13	C2	C3	110.6°	90.0°
C19	C14	C13	C2	8.5°	0.0°
C14	C19	O4	O3	178.9°	180.0°
C14	C19	O3	H2	178.9°	180.0°
C13	C2	C1	C	5.7°	0.0°
C13	C2	C1	C3	173.9°	179.9°
C13	C2	C1	C9	171.8°	180.0°
C13	C2	C3	C4	11.9°	0.1°
C13	C2	C3	C8	168.6°	180.0°
O4	C19	O3	H2	0.0°	0.0°
C12	C	C1	H	180.0°	179.9°
C12	C	C1	C2	177.5°	179.9°
C12	C	C1	C9	0.0°	0.0°
C	C12	C11	O2	174.3°	180.0°
C	C12	C11	C10	2.9°	0.0°
C1	C	C12	C11	2.6°	0.0°
C	C1	C2	C9	177.5°	179.9°
C	C1	C2	C3	179.6°	180.0°
C	C1	C9	C10	2.1°	0.0°
C	C1	C9	O1	175.9°	180.0°
C12	C11	O2	C10	176.9°	180.0°
C12	C11	C10	C9	0.6°	0.1°
C12	C11	C10	BR1	178.7°	180.0°
C11	C12	C	H	177.4°	179.9°
C1	C2	C3	C4	174.7°	180.0°
C1	C2	C3	C8	4.9°	0.1°
C2	C1	C9	C10	179.7°	180.0°
C2	C1	C9	O1	1.7°	0.1°
C2	C1	C	H	2.5°	0.0°
C3	C2	C1	C9	2.1°	0.1°
C2	C3	C4	C8	179.6°	179.9°
C2	C3	C4	C5	178.7°	180.0°
C2	C3	C8	O1	4.2°	0.0°
C2	C3	C8	C7	177.0°	179.9°
C2	C3	C4	H1	1.3°	0.4°
C1	C9	C10	C11	1.8°	0.1°
C1	C9	C10	O1	178.1°	180.0°
C1	C9	C10	BR1	178.9°	180.0°
C1	C9	O1	C8	2.6°	0.0°
C9	C1	C	H	180.0°	179.9°
O2	C11	C10	C9	176.6°	180.0°
O2	C11	C10	BR1	4.2°	0.0°
C11	C10	C9	BR1	179.3°	179.9°
C11	C10	C9	O1	176.3°	180.0°
C3	C4	C5	H1	180.0°	179.6°
C3	C4	C5	BR3	175.1°	180.0°
C3	C4	C5	C6	2.7°	0.1°
C4	C3	C8	O1	175.4°	180.0°
C4	C3	C8	C7	3.4°	0.0°
C5	C4	C3	C8	0.9°	0.1°
C4	C5	BR3	C6	178.0°	179.9°
C4	C5	C6	C7	0.3°	0.1°
C4	C5	C6	O	177.7°	180.0°
C3	C8	O1	C9	0.4°	0.0°
C3	C8	O1	C7	178.8°	180.0°
C3	C8	C7	C6	5.9°	0.0°
C3	C8	C7	BR2	167.3°	179.9°
C8	C3	C4	H1	179.1°	179.7°
C10	C9	O1	C8	179.4°	180.0°
O1	C9	C10	BR1	3.0°	0.1°
C9	O1	C8	C7	179.2°	179.9°
BR3	C5	C6	C7	177.6°	180.0°
BR3	C5	C6	O	0.2°	0.0°
BR3	C5	C4	H1	4.9°	0.3°
C5	C6	C7	C8	4.0°	0.1°
C5	C6	C7	O	177.3°	179.9°
C5	C6	C7	BR2	169.6°	180.0°
C6	C5	C4	H1	177.3°	179.7°
O1	C8	C7	C6	173.0°	180.0°
O1	C8	C7	BR2	13.8°	0.0°
C8	C7	C6	BR2	173.6°	179.9°
C8	C7	C6	O	173.3°	180.0°
O	C6	C7	BR2	13.1°	0.1°

Release date:	2018-03-07
Definition date:	2017-08-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	5OOG