EC8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.41Å	Aromatic
C15	C10	sing	1.39Å	1.39Å	Aromatic
C14	C13	sing	1.40Å	1.40Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
F4	C16	sing	1.40Å	1.31Å
F1	C2	sing	1.35Å	1.34Å
N3	N2	sing	1.40Å	1.43Å
N3	C9	sing	1.35Å	1.34Å
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C8	sing	1.39Å	1.38Å	Aromatic
C13	C9	sing	1.48Å	1.50Å
C13	C12	doub	1.40Å	1.38Å	Aromatic
C2	C3	sing	1.39Å	1.37Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
N2	C8	sing	1.39Å	1.38Å
N2	C7	sing	1.35Å	1.38Å
C8	C5	doub	1.40Å	1.41Å	Aromatic
C3	C16	sing	1.51Å	1.51Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C16	F3	sing	1.40Å	1.31Å
C16	F2	sing	1.40Å	1.33Å
C9	O3	doub	1.22Å	1.25Å
C12	O4	sing	1.36Å	1.37Å
O2	C7	doub	1.21Å	1.22Å
C7	C6	sing	1.49Å	1.52Å
C5	C4	sing	1.39Å	1.39Å	Aromatic
C5	N1	sing	1.39Å	1.39Å
C6	N1	sing	1.35Å	1.32Å
C6	O1	doub	1.21Å	1.24Å
C4	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
N1	H7	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å
O4	H9	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	C10	119.2°	120.3°
C15	C14	C13	119.7°	119.9°
C14	C15	H4	120.4°	119.8°
C15	C14	H5	120.1°	120.0°
C15	C10	C11	120.2°	120.4°
C15	C10	H2	119.9°	119.8°
C10	C15	H4	120.4°	119.9°
C14	C13	C9	120.8°	120.2°
C14	C13	C12	120.6°	119.7°
C13	C14	H5	120.2°	120.1°
C10	C11	C12	120.8°	120.1°
C11	C10	H2	119.9°	119.9°
C10	C11	H3	119.6°	119.9°
F4	C16	C3	112.5°	109.5°
F4	C16	F3	107.5°	109.5°
F4	C16	F2	107.1°	109.5°
F1	C2	C1	116.9°	119.9°
F1	C2	C3	122.6°	119.9°
N2	N3	C9	115.4°	120.0°
N3	N2	C8	118.6°	119.9°
N3	N2	C7	116.4°	120.0°
N2	N3	H8	122.3°	120.0°
N3	C9	C13	115.5°	120.0°
N3	C9	O3	124.4°	120.0°
C9	N3	H8	122.3°	120.0°
C2	C1	C8	119.3°	120.0°
C1	C2	C3	120.6°	120.2°
C2	C1	H6	120.4°	119.9°
C1	C8	N2	121.0°	119.7°
C1	C8	C5	120.6°	119.7°
C8	C1	H6	120.3°	120.0°
C9	C13	C12	118.6°	120.2°
C13	C9	O3	120.1°	120.0°
C13	C12	C11	119.5°	119.7°
C13	C12	O4	122.0°	120.2°
C2	C3	C16	117.5°	119.9°
C2	C3	C4	121.1°	120.2°
C11	C12	O4	118.5°	120.2°
C12	C11	H3	119.6°	120.0°
C8	N2	C7	124.9°	120.1°
N2	C8	C5	118.4°	120.6°
N2	C7	O2	123.6°	120.3°
N2	C7	C6	116.7°	119.4°
C8	C5	C4	119.7°	119.8°
C8	C5	N1	117.2°	120.5°
C16	C3	C4	121.4°	119.9°
C3	C16	F3	109.9°	109.4°
C3	C16	F2	110.2°	109.5°
C3	C4	C5	118.7°	120.1°
C3	C4	H1	120.7°	119.9°
F3	C16	F2	109.6°	109.4°
C12	O4	H9	109.5°	113.9°
O2	C7	C6	119.6°	120.3°
C7	C6	N1	115.0°	119.3°
C7	C6	O1	120.3°	120.4°
C4	C5	N1	123.0°	119.7°
C5	C4	H1	120.7°	120.0°
C5	N1	C6	127.7°	120.1°
C5	N1	H7	116.1°	119.9°
N1	C6	O1	124.7°	120.3°
C6	N1	H7	116.1°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	C10	H4	180.0°	179.4°
C15	C14	C13	H5	180.0°	179.6°
C14	C15	C10	C11	1.2°	0.1°
C15	C14	C13	C9	179.9°	179.8°
C15	C14	C13	C12	3.4°	0.7°
C14	C15	C10	H2	178.8°	179.8°
C10	C15	C14	C13	2.8°	0.5°
C15	C10	C11	H2	180.0°	179.8°
C15	C10	C11	C12	0.1°	0.2°
C15	C10	C11	H3	179.9°	179.8°
C10	C15	C14	H5	177.2°	179.9°
C14	C13	C9	N3	13.6°	0.5°
C14	C13	C9	C12	176.7°	179.5°
C14	C13	C12	C11	2.3°	0.5°
C14	C13	C9	O3	164.6°	179.6°
C14	C13	C12	O4	178.0°	179.6°
C13	C14	C15	H4	177.1°	179.9°
C10	C11	C12	C13	0.7°	0.0°
C10	C11	C12	H3	180.0°	180.0°
C10	C11	C12	O4	179.7°	180.0°
C11	C10	C15	H4	178.8°	179.5°
F4	C16	C3	C2	54.8°	60.1°
F4	C16	C3	F3	119.7°	120.0°
F4	C16	C3	F2	119.4°	120.1°
F4	C16	C3	C4	126.3°	120.0°
F4	C16	F3	F2	116.1°	120.0°
F1	C2	C1	C3	178.1°	179.8°
F1	C2	C1	C8	178.2°	179.8°
F1	C2	C3	C16	2.9°	0.2°
F1	C2	C3	C4	178.2°	179.7°
F1	C2	C1	H6	1.8°	0.2°
N2	N3	C9	H8	180.0°	179.9°
N3	N2	C8	C1	3.9°	0.0°
N2	N3	C9	C13	179.7°	179.9°
N3	N2	C8	C7	176.9°	179.9°
N3	N2	C8	C5	178.5°	180.0°
N2	N3	C9	O3	2.2°	0.0°
N3	N2	C7	O2	2.1°	0.1°
N3	N2	C7	C6	177.7°	179.9°
N3	C9	C13	O3	178.2°	180.0°
N3	C9	C13	C12	169.7°	180.0°
C9	N3	N2	C8	109.8°	105.0°
C9	N3	N2	C7	73.1°	74.9°
C2	C1	C8	H6	180.0°	180.0°
C2	C1	C8	N2	178.1°	180.0°
C2	C1	C8	C5	0.6°	0.0°
C1	C2	C3	C16	179.2°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C8	C1	C2	C3	0.1°	0.0°
C1	C8	N2	C5	177.6°	179.9°
C1	C8	N2	C7	179.2°	179.9°
C1	C8	C5	C4	1.1°	0.0°
C1	C8	C5	N1	178.0°	180.0°
C9	C13	C12	C11	179.0°	180.0°
C9	C13	C12	O4	1.3°	0.1°
C9	C13	C14	H5	0.1°	0.2°
C13	C9	N3	H8	0.3°	0.1°
C13	C12	C11	O4	179.6°	179.9°
C12	C13	C9	O3	12.1°	0.0°
C13	C12	C11	H3	179.3°	180.0°
C12	C13	C14	H5	176.6°	179.7°
C13	C12	O4	H9	6.4°	90.0°
C2	C3	C16	C4	179.0°	180.0°
C2	C3	C16	F3	174.5°	179.9°
C2	C3	C16	F2	64.7°	60.0°
C2	C3	C4	C5	0.4°	0.1°
C2	C3	C4	H1	179.6°	180.0°
C3	C2	C1	H6	179.9°	180.0°
C12	C11	C10	H2	179.8°	180.0°
C11	C12	O4	H9	173.9°	90.0°
C8	N2	C7	O2	174.8°	180.0°
C8	N2	C7	C6	0.8°	0.2°
N2	C8	C5	C4	178.7°	180.0°
N2	C8	C5	N1	0.5°	0.0°
N2	C8	C1	H6	1.9°	0.1°
C8	N2	N3	H8	70.2°	75.1°
C7	N2	C8	C5	1.6°	0.1°
N2	C7	O2	C6	175.5°	179.9°
N2	C7	C6	N1	1.2°	0.1°
N2	C7	C6	O1	179.8°	179.9°
C7	N2	N3	H8	106.9°	105.0°
C8	C5	C4	C3	1.0°	0.0°
C8	C5	C4	N1	179.1°	180.0°
C8	C5	N1	C6	1.8°	0.0°
C8	C5	C4	H1	179.0°	180.0°
C5	C8	C1	H6	179.4°	180.0°
C8	C5	N1	H7	178.2°	179.9°
C3	C16	F3	F2	121.2°	120.0°
C16	C3	C4	C5	178.6°	180.0°
C16	C3	C4	H1	1.5°	0.0°
C4	C3	C16	F3	6.6°	0.0°
C4	C3	C16	F2	114.3°	120.0°
C3	C4	C5	H1	180.0°	179.9°
C3	C4	C5	N1	178.1°	180.0°
O3	C9	N3	H8	177.8°	179.9°
O4	C12	C11	H3	0.3°	0.0°
O2	C7	C6	N1	177.0°	179.9°
O2	C7	C6	O1	4.4°	0.0°
C7	C6	N1	C5	2.6°	0.0°
C7	C6	N1	O1	178.5°	180.0°
C7	C6	N1	H7	177.5°	179.9°
C4	C5	N1	C6	179.1°	180.0°
C4	C5	N1	H7	0.9°	0.1°
C5	N1	C6	H7	180.0°	179.9°
C5	N1	C6	O1	179.0°	180.0°
N1	C5	C4	H1	1.9°	0.1°
O1	C6	N1	H7	1.0°	0.1°
H2	C10	C11	H3	0.1°	0.0°
H2	C10	C15	H4	1.3°	0.4°
H4	C15	C14	H5	2.9°	0.5°

Release date:	2019-01-23
Definition date:	2018-03-14
Last modified:	2019-01-18
Release status:	REL
Processing site:	EBI
Derived from:	6FZ4