5F7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C17	sing	1.74Å	1.74Å
C16	C17	doub	1.38Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.41Å	Aromatic
C17	C12	sing	1.39Å	1.41Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C12	N11	sing	1.40Å	1.37Å
C12	C13	doub	1.39Å	1.42Å	Aromatic
N11	C22	sing	1.46Å	1.48Å
N11	C8	sing	1.40Å	1.40Å
C9	C8	doub	1.40Å	1.43Å	Aromatic
C9	C10	sing	1.36Å	1.40Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C8	C7	sing	1.38Å	1.42Å	Aromatic
C10	C5	doub	1.41Å	1.40Å	Aromatic
C13	CL2	sing	1.74Å	1.75Å
C7	C4	doub	1.40Å	1.41Å	Aromatic
C5	C4	sing	1.42Å	1.43Å	Aromatic
C5	N6	sing	1.34Å	1.36Å	Aromatic
C4	C3	sing	1.41Å	1.41Å	Aromatic
N6	C1	doub	1.31Å	1.36Å	Aromatic
C3	O20	sing	1.36Å	1.40Å
C3	C2	doub	1.38Å	1.42Å	Aromatic
C1	C2	sing	1.39Å	1.41Å	Aromatic
O20	C21	sing	1.43Å	1.44Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
C22	H9	sing	1.09Å	1.10Å
C22	H10	sing	1.09Å	1.10Å
C22	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C10	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C17	C16	117.3°	120.0°
CL1	C17	C12	123.0°	120.0°
C17	C16	C15	120.9°	120.0°
C16	C17	C12	119.7°	119.9°
C17	C16	H5	119.5°	119.9°
C16	C15	C14	120.0°	120.2°
C16	C15	H4	120.0°	119.9°
C15	C16	H5	119.6°	120.0°
C17	C12	N11	123.1°	120.1°
C17	C12	C13	118.3°	119.8°
C15	C14	C13	119.0°	120.0°
C15	C14	H3	120.5°	120.0°
C14	C15	H4	120.0°	119.9°
N11	C12	C13	117.8°	120.1°
C12	N11	C22	120.3°	120.0°
C12	N11	C8	115.9°	120.0°
C12	C13	C14	121.9°	120.0°
C12	C13	CL2	118.9°	120.0°
C22	N11	C8	123.6°	120.0°
N11	C22	H9	109.5°	109.5°
N11	C22	H10	109.5°	109.4°
N11	C22	H11	109.5°	109.5°
N11	C8	C9	122.2°	119.8°
N11	C8	C7	121.5°	119.8°
C8	C9	C10	123.4°	121.0°
C9	C8	C7	116.0°	120.4°
C8	C9	H13	118.3°	119.4°
C9	C10	C5	118.9°	120.0°
C10	C9	H13	118.3°	119.6°
C9	C10	H14	120.5°	120.0°
C14	C13	CL2	119.2°	120.0°
C13	C14	H3	120.5°	120.0°
C8	C7	C4	121.9°	119.5°
C8	C7	H12	119.1°	120.2°
C10	C5	C4	120.1°	119.2°
C10	C5	N6	119.4°	120.8°
C5	C10	H14	120.6°	120.0°
C7	C4	C5	119.6°	119.8°
C7	C4	C3	120.5°	121.2°
C4	C7	H12	119.1°	120.3°
C4	C5	N6	120.5°	119.9°
C5	C4	C3	119.6°	118.9°
C5	N6	C1	120.4°	121.7°
C4	C3	O20	117.5°	121.0°
C4	C3	C2	118.4°	117.9°
N6	C1	C2	121.6°	121.8°
N6	C1	H1	119.2°	119.1°
O20	C3	C2	124.0°	121.0°
C3	O20	C21	123.6°	117.0°
C3	C2	C1	119.4°	119.7°
C3	C2	H2	120.3°	120.1°
C2	C1	H1	119.2°	119.1°
C1	C2	H2	120.3°	120.1°
O20	C21	H6	109.5°	109.5°
O20	C21	H7	109.4°	109.5°
O20	C21	H8	109.4°	109.5°
H6	C21	H7	109.5°	109.5°
H6	C21	H8	109.5°	109.4°
H7	C21	H8	109.5°	109.4°
H9	C22	H10	109.5°	109.5°
H9	C22	H11	109.5°	109.5°
H10	C22	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C17	C16	C12	177.0°	179.5°
CL1	C17	C16	C15	178.7°	180.0°
CL1	C17	C12	N11	10.2°	0.2°
CL1	C17	C12	C13	179.5°	180.0°
CL1	C17	C16	H5	1.3°	0.5°
C17	C16	C15	H5	180.0°	179.4°
C17	C16	C15	C14	2.7°	0.3°
C16	C17	C12	N11	173.0°	179.7°
C16	C17	C12	C13	3.6°	0.5°
C17	C16	C15	H4	177.3°	179.7°
C15	C16	C17	C12	1.7°	0.6°
C16	C15	C14	H4	180.0°	180.0°
C16	C15	C14	C13	4.9°	0.0°
C16	C15	C14	H3	175.1°	180.0°
C17	C12	N11	C13	169.4°	179.8°
C17	C12	N11	C22	76.8°	90.2°
C17	C12	N11	C8	106.8°	89.7°
C17	C12	C13	C14	1.4°	0.3°
C17	C12	C13	CL2	179.6°	179.7°
C12	C17	C16	H5	178.3°	180.0°
C15	C14	C13	C12	2.9°	0.0°
C15	C14	C13	H3	180.0°	180.0°
C15	C14	C13	CL2	176.1°	180.0°
C14	C15	C16	H5	177.3°	179.8°
C12	N11	C22	C8	176.1°	179.9°
C12	N11	C8	C9	15.3°	0.0°
N11	C12	C13	C14	171.3°	180.0°
C12	N11	C8	C7	159.3°	180.0°
N11	C12	C13	CL2	9.7°	0.0°
C12	N11	C22	H9	180.0°	90.0°
C12	N11	C22	H10	60.0°	150.0°
C12	N11	C22	H11	60.0°	30.1°
C13	C12	N11	C22	113.8°	90.0°
C13	C12	N11	C8	62.6°	90.1°
C12	C13	C14	CL2	179.0°	180.0°
C12	C13	C14	H3	177.2°	180.0°
C22	N11	C8	C9	168.5°	179.9°
C22	N11	C8	C7	17.0°	0.1°
N11	C22	H9	H10	120.0°	120.0°
N11	C22	H9	H11	120.0°	120.0°
N11	C22	H10	H11	120.0°	120.0°
N11	C8	C9	C7	174.8°	180.0°
N11	C8	C9	C10	176.8°	179.9°
N11	C8	C7	C4	179.8°	180.0°
C8	N11	C22	H9	3.9°	89.9°
C8	N11	C22	H10	123.9°	30.1°
C8	N11	C22	H11	116.1°	150.0°
N11	C8	C7	H12	0.2°	0.1°
N11	C8	C9	H13	3.2°	0.0°
C8	C9	C10	H13	180.0°	179.9°
C8	C9	C10	C5	1.3°	0.1°
C9	C8	C7	C4	4.9°	0.0°
C9	C8	C7	H12	175.1°	180.0°
C8	C9	C10	H14	178.8°	180.0°
C10	C9	C8	C7	2.0°	0.0°
C9	C10	C5	H14	180.0°	179.9°
C9	C10	C5	C4	1.7°	0.1°
C9	C10	C5	N6	179.0°	179.8°
C13	C14	C15	H4	175.1°	180.0°
C8	C7	C4	H12	180.0°	180.0°
C8	C7	C4	C5	4.6°	0.0°
C8	C7	C4	C3	178.5°	180.0°
C7	C8	C9	H13	178.0°	180.0°
C10	C5	C4	C7	1.2°	0.0°
C10	C5	C4	N6	179.3°	179.7°
C10	C5	C4	C3	175.1°	180.0°
C10	C5	N6	C1	175.6°	179.7°
C5	C10	C9	H13	178.8°	180.0°
CL2	C13	C14	H3	3.8°	0.0°
C7	C4	C5	C3	173.9°	180.0°
C7	C4	C5	N6	178.2°	179.8°
C7	C4	C3	O20	5.4°	0.0°
C7	C4	C3	C2	177.0°	180.0°
C4	C5	N6	C1	3.8°	0.6°
C5	C4	C3	O20	179.3°	180.0°
C5	C4	C3	C2	3.1°	0.0°
C5	C4	C7	H12	175.4°	180.0°
C4	C5	C10	H14	178.3°	180.0°
N6	C5	C4	C3	4.2°	0.3°
C5	N6	C1	C2	2.2°	0.6°
C5	N6	C1	H1	177.8°	179.8°
N6	C5	C10	H14	1.0°	0.3°
C4	C3	O20	C2	177.5°	180.0°
C4	C3	C2	C1	1.6°	0.0°
C4	C3	O20	C21	164.6°	180.0°
C4	C3	C2	H2	178.4°	180.0°
C3	C4	C7	H12	1.5°	0.0°
N6	C1	C2	C3	1.1°	0.3°
N6	C1	C2	H1	180.0°	179.6°
N6	C1	C2	H2	178.8°	179.7°
O20	C3	C2	C1	179.0°	180.0°
O20	C3	C2	H2	1.0°	0.0°
C3	O20	C21	H6	180.0°	180.0°
C3	O20	C21	H7	60.0°	60.0°
C3	O20	C21	H8	60.0°	60.0°
C3	C2	C1	H2	180.0°	180.0°
C2	C3	O20	C21	18.0°	0.0°
C3	C2	C1	H1	178.9°	179.9°
O20	C21	H6	H7	120.0°	120.0°
O20	C21	H6	H8	120.0°	120.0°
O20	C21	H7	H8	120.0°	120.0°
H1	C1	C2	H2	1.2°	0.1°
H3	C14	C15	H4	4.9°	0.0°
H4	C15	C16	H5	2.7°	0.3°
H6	C21	H7	H8	120.0°	120.0°
H9	C22	H10	H11	120.0°	120.0°
H13	C9	C10	H14	1.2°	0.1°

Release date:	2016-06-15
Definition date:	2015-09-18
Last modified:	2016-06-10
Release status:	REL
Processing site:	EBI
Derived from:	5DTR