W4A

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C13	sing	1.40Å	1.32Å
F1	C13	sing	1.40Å	1.32Å
C13	F2	sing	1.40Å	1.28Å
C13	C12	sing	1.51Å	1.48Å
C10	C12	doub	1.38Å	1.37Å	Aromatic
C10	C9	sing	1.38Å	1.37Å	Aromatic
C12	C11	sing	1.38Å	1.40Å	Aromatic
C9	C3	doub	1.39Å	1.38Å	Aromatic
C11	C2	doub	1.39Å	1.40Å	Aromatic
C3	C2	sing	1.40Å	1.40Å	Aromatic
C3	N1	sing	1.40Å	1.37Å
C4	N1	sing	1.47Å	1.47Å
C4	C5	sing	1.53Å	1.48Å
C2	N	sing	1.40Å	1.41Å
N1	C7	sing	1.47Å	1.46Å
C5	N2	sing	1.47Å	1.46Å
C7	C8	sing	1.53Å	1.52Å
N	C1	sing	1.35Å	1.35Å
N2	C8	sing	1.47Å	1.47Å
N2	C6	sing	1.47Å	1.46Å
O	C1	doub	1.22Å	1.22Å
C1	C	sing	1.47Å	1.46Å
C	O1	sing	1.35Å	1.37Å	Aromatic
C	C16	doub	1.37Å	1.35Å	Aromatic
O1	C14	sing	1.34Å	1.37Å	Aromatic
C16	C17	sing	1.40Å	1.42Å	Aromatic
C14	C15	sing	1.51Å	1.48Å
C14	C17	doub	1.35Å	1.33Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.08Å	1.08Å
C15	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.08Å	1.08Å
C16	H17	sing	1.08Å	1.08Å
N	H18	sing	0.97Å	1.00Å
C11	H19	sing	1.08Å	1.08Å
C9	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C13	F1	101.0°	109.5°
F	C13	F2	109.0°	109.5°
F	C13	C12	111.6°	109.5°
F1	C13	F2	106.0°	109.4°
F1	C13	C12	114.4°	109.5°
F2	C13	C12	114.0°	109.5°
C13	C12	C10	118.2°	119.9°
C13	C12	C11	121.7°	119.9°
C12	C10	C9	120.3°	120.2°
C10	C12	C11	120.1°	120.2°
C12	C10	H12	119.8°	119.9°
C10	C9	C3	120.3°	120.0°
C9	C10	H12	119.8°	119.9°
C10	C9	H20	119.8°	120.0°
C12	C11	C2	119.9°	120.0°
C12	C11	H19	120.1°	120.0°
C9	C3	C2	121.1°	119.8°
C9	C3	N1	117.2°	120.1°
C3	C9	H20	119.8°	119.9°
C11	C2	C3	118.1°	119.8°
C11	C2	N	123.4°	120.1°
C2	C11	H19	120.0°	120.0°
C2	C3	N1	121.5°	120.1°
C3	C2	N	118.3°	120.1°
C3	N1	C4	121.8°	111.0°
C3	N1	C7	121.0°	111.0°
N1	C4	C5	112.5°	109.3°
C4	N1	C7	113.3°	110.9°
N1	C4	H1	108.7°	109.5°
N1	C4	H2	108.7°	109.4°
C4	C5	N2	111.1°	109.4°
C5	C4	H1	108.7°	109.5°
C5	C4	H2	108.7°	109.5°
C4	C5	H3	109.1°	109.5°
C4	C5	H4	109.0°	109.4°
C2	N	C1	129.4°	120.0°
C2	N	H18	115.3°	120.0°
N1	C7	C8	112.3°	109.4°
N1	C7	H8	108.8°	109.5°
N1	C7	H9	108.8°	109.5°
C5	N2	C8	108.6°	110.9°
C5	N2	C6	110.3°	111.0°
N2	C5	H3	109.1°	109.5°
N2	C5	H4	109.1°	109.5°
C7	C8	N2	111.0°	109.3°
C8	C7	H8	108.7°	109.5°
C8	C7	H9	108.7°	109.5°
C7	C8	H10	109.1°	109.5°
C7	C8	H11	109.1°	109.5°
N	C1	O	124.6°	120.0°
N	C1	C	113.9°	120.0°
C1	N	H18	115.3°	120.0°
C8	N2	C6	110.7°	111.0°
N2	C8	H10	109.1°	109.5°
N2	C8	H11	109.1°	109.4°
N2	C6	H5	109.5°	109.5°
N2	C6	H6	109.5°	109.5°
N2	C6	H7	109.5°	109.5°
O	C1	C	121.3°	120.0°
C1	C	O1	118.2°	126.0°
C1	C	C16	132.8°	126.0°
O1	C	C16	109.0°	108.0°
C	O1	C14	107.3°	109.4°
C	C16	C17	107.0°	106.7°
C	C16	H17	126.5°	126.7°
O1	C14	C15	116.3°	125.6°
O1	C14	C17	109.5°	108.7°
C16	C17	C14	107.2°	107.2°
C16	C17	H16	126.4°	126.4°
C17	C16	H17	126.5°	126.7°
C15	C14	C17	134.1°	125.6°
C14	C15	H13	109.5°	109.5°
C14	C15	H14	109.5°	109.5°
C14	C15	H15	109.5°	109.4°
C14	C17	H16	126.4°	126.4°
H1	C4	H2	109.5°	109.5°
H3	C5	H4	109.5°	109.5°
H5	C6	H6	109.5°	109.4°
H5	C6	H7	109.4°	109.5°
H6	C6	H7	109.5°	109.4°
H8	C7	H9	109.5°	109.5°
H10	C8	H11	109.5°	109.5°
H13	C15	H14	109.4°	109.5°
H13	C15	H15	109.5°	109.5°
H14	C15	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C13	F1	F2	113.6°	120.0°
F	C13	F1	C12	120.0°	120.0°
F	C13	F2	C12	125.4°	120.0°
F	C13	C12	C10	42.9°	120.0°
F	C13	C12	C11	135.3°	60.0°
F1	C13	F2	C12	126.7°	120.0°
F1	C13	C12	C10	71.0°	120.0°
F1	C13	C12	C11	110.9°	60.0°
F2	C13	C12	C10	166.9°	0.0°
F2	C13	C12	C11	11.3°	180.0°
C13	C12	C10	C11	178.2°	180.0°
C13	C12	C10	C9	178.2°	180.0°
C13	C12	C11	C2	179.7°	180.0°
C13	C12	C10	H12	1.8°	0.3°
C13	C12	C11	H19	0.4°	0.0°
C12	C10	C9	H12	180.0°	179.7°
C12	C10	C9	C3	0.2°	0.0°
C10	C12	C11	C2	2.2°	0.0°
C10	C12	C11	H19	177.8°	180.0°
C12	C10	C9	H20	179.7°	180.0°
C9	C10	C12	C11	0.0°	0.0°
C10	C9	C3	H20	180.0°	179.9°
C10	C9	C3	C2	1.7°	0.0°
C10	C9	C3	N1	176.6°	180.0°
C12	C11	C2	H19	180.0°	180.0°
C12	C11	C2	C3	4.1°	0.0°
C12	C11	C2	N	178.8°	180.0°
C11	C12	C10	H12	180.0°	179.7°
C9	C3	C2	C11	3.8°	0.0°
C9	C3	C2	N1	174.6°	180.0°
C9	C3	N1	C4	56.5°	63.8°
C9	C3	C2	N	178.8°	180.0°
C9	C3	N1	C7	99.6°	60.0°
C3	C9	C10	H12	179.8°	179.7°
C11	C2	C3	N	175.0°	180.0°
C11	C2	C3	N1	178.4°	180.0°
C11	C2	N	C1	24.7°	34.6°
C11	C2	N	H18	155.3°	145.3°
C2	C3	N1	C4	128.7°	116.2°
C2	C3	N1	C7	75.2°	120.0°
C3	C2	N	C1	160.6°	145.4°
C3	C2	N	H18	19.4°	34.7°
C3	C2	C11	H19	175.9°	180.0°
C2	C3	C9	H20	178.3°	179.9°
C3	N1	C4	C7	157.8°	123.9°
C3	N1	C4	C5	153.3°	176.8°
N1	C3	C2	N	6.6°	0.0°
C3	N1	C7	C8	155.3°	176.8°
C3	N1	C4	H1	32.8°	56.8°
C3	N1	C4	H2	86.3°	63.2°
C3	N1	C7	H8	84.3°	63.2°
C3	N1	C7	H9	34.9°	56.8°
N1	C3	C9	H20	3.5°	0.1°
N1	C4	C5	H1	120.4°	120.0°
N1	C4	C5	H2	120.4°	119.9°
N1	C4	C5	N2	56.6°	58.4°
C4	N1	C7	C8	46.7°	59.3°
N1	C4	H1	H2	118.6°	120.0°
N1	C4	C5	H3	63.6°	61.6°
N1	C4	C5	H4	176.9°	178.4°
C4	N1	C7	H8	73.7°	60.7°
C4	N1	C7	H9	167.1°	179.3°
C5	C4	N1	C7	49.0°	59.3°
C4	C5	N2	H3	120.3°	120.0°
C4	C5	N2	H4	120.2°	119.9°
C4	C5	N2	C8	61.6°	59.3°
C4	C5	N2	C6	177.0°	176.8°
C5	C4	H1	H2	118.6°	120.1°
C4	C5	H3	H4	119.2°	120.0°
C2	N	C1	H18	180.0°	179.9°
C2	N	C1	O	13.7°	4.4°
C2	N	C1	C	171.9°	175.5°
N	C2	C11	H19	1.2°	0.0°
N1	C7	C8	H8	120.4°	120.0°
N1	C7	C8	H9	120.4°	120.0°
N1	C7	C8	N2	52.5°	58.3°
C7	N1	C4	H1	169.4°	179.3°
C7	N1	C4	H2	71.5°	60.7°
N1	C7	H8	H9	118.7°	120.0°
N1	C7	C8	H10	172.7°	178.3°
N1	C7	C8	H11	67.8°	61.6°
C5	N2	C8	C7	59.2°	59.3°
C5	N2	C8	C6	121.3°	123.9°
N2	C5	C4	H1	177.1°	178.4°
N2	C5	C4	H2	63.8°	61.5°
N2	C5	H3	H4	119.3°	120.1°
C5	N2	C6	H5	180.0°	60.0°
C5	N2	C6	H6	60.0°	180.0°
C5	N2	C6	H7	60.0°	60.0°
C5	N2	C8	H10	179.4°	179.3°
C5	N2	C8	H11	61.1°	60.6°
C7	C8	N2	H10	120.2°	120.0°
C7	C8	N2	H11	120.3°	119.9°
C7	C8	N2	C6	179.6°	176.9°
C8	C7	H8	H9	118.7°	120.0°
C7	C8	H10	H11	119.3°	120.1°
N	C1	O	C	174.0°	179.9°
N	C1	C	O1	1.4°	0.1°
N	C1	C	C16	179.9°	180.0°
C8	N2	C5	H3	58.7°	60.6°
C8	N2	C5	H4	178.2°	179.3°
C8	N2	C6	H5	59.8°	176.1°
C8	N2	C6	H6	60.2°	56.2°
C8	N2	C6	H7	179.7°	63.8°
N2	C8	C7	H8	68.0°	61.6°
N2	C8	C7	H9	172.9°	178.3°
N2	C8	H10	H11	119.3°	120.0°
C6	N2	C5	H3	62.8°	63.3°
C6	N2	C5	H4	56.7°	56.9°
N2	C6	H5	H6	120.0°	120.0°
N2	C6	H5	H7	120.0°	120.1°
N2	C6	H6	H7	120.0°	120.0°
C6	N2	C8	H10	59.4°	56.8°
C6	N2	C8	H11	60.2°	63.2°
O	C1	C	O1	173.2°	180.0°
O	C1	C	C16	5.5°	0.1°
O	C1	N	H18	166.3°	175.5°
C1	C	O1	C16	179.0°	180.0°
C1	C	O1	C14	179.3°	180.0°
C1	C	C16	C17	179.5°	179.9°
C1	C	C16	H17	0.5°	0.1°
C	C1	N	H18	8.1°	4.6°
O1	C	C16	C17	0.8°	0.2°
C	O1	C14	C15	179.8°	179.9°
C	O1	C14	C17	0.3°	0.1°
O1	C	C16	H17	179.2°	179.8°
C16	C	O1	C14	0.3°	0.0°
C	C16	C17	H17	180.0°	180.0°
C	C16	C17	C14	0.9°	0.2°
C	C16	C17	H16	179.1°	180.0°
O1	C14	C17	C16	0.8°	0.2°
O1	C14	C15	C17	179.3°	180.0°
O1	C14	C15	H13	0.0°	90.0°
O1	C14	C15	H14	120.0°	30.0°
O1	C14	C15	H15	120.0°	150.0°
O1	C14	C17	H16	179.3°	180.0°
C16	C17	C14	C15	179.9°	179.8°
C16	C17	C14	H16	180.0°	179.7°
C14	C15	H13	H14	120.0°	120.0°
C14	C15	H13	H15	120.0°	120.0°
C14	C15	H14	H15	120.0°	119.9°
C15	C14	C17	H16	0.1°	0.0°
C17	C14	C15	H13	179.3°	90.0°
C17	C14	C15	H14	59.3°	150.0°
C17	C14	C15	H15	60.7°	30.0°
C14	C17	C16	H17	179.1°	179.8°
H1	C4	C5	H3	56.8°	58.4°
H1	C4	C5	H4	62.7°	61.6°
H2	C4	C5	H3	175.9°	178.5°
H2	C4	C5	H4	56.4°	58.5°
H5	C6	H6	H7	119.9°	120.0°
H8	C7	C8	H10	52.3°	58.4°
H8	C7	C8	H11	171.8°	178.5°
H9	C7	C8	H10	66.9°	61.7°
H9	C7	C8	H11	52.7°	58.4°
H12	C10	C9	H20	0.3°	0.2°
H13	C15	H14	H15	120.0°	120.0°
H16	C17	C16	H17	0.9°	0.0°

Release date:	2017-05-10
Definition date:	2017-01-25
Last modified:	2017-05-05
Release status:	REL
Processing site:	EBI
Derived from:	5MXX