78W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C5	sing	1.74Å	1.77Å
C6	C5	doub	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C1	C2	doub	1.40Å	1.38Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.40Å	1.39Å	Aromatic
C2	N8	sing	1.37Å	1.40Å
F1	C13	sing	1.35Å	1.35Å
N8	C9	doub	1.31Å	1.26Å
C14	C13	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.40Å	1.44Å	Aromatic
N10	C9	sing	1.38Å	1.33Å
N10	C11	sing	1.35Å	1.34Å
C9	S21	sing	1.76Å	1.67Å
C15	C16	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.48Å	1.47Å
C12	C17	doub	1.40Å	1.45Å	Aromatic
C22	S21	sing	1.81Å	1.77Å
C11	O20	doub	1.22Å	1.21Å
C16	C17	sing	1.38Å	1.37Å	Aromatic
C17	CL2	sing	1.74Å	1.73Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
N10	H6	sing	0.97Å	1.00Å
C22	H7	sing	1.09Å	1.10Å
C22	H8	sing	1.09Å	1.10Å
C16	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C22	C7	sing	1.51Å	42.64Å
C7	C8	sing	1.51Å	0.00Å
C7	O1	doub	1.21Å	0.00Å
C8	H9	sing	1.09Å	0.00Å
C8	H12	sing	1.09Å	0.00Å
C8	H13	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C5	C6	117.9°	119.9°
CL1	C5	C4	119.3°	119.9°
C5	C6	C1	119.0°	120.1°
C6	C5	C4	122.8°	120.3°
C5	C6	H4	120.5°	119.9°
C6	C1	C2	119.1°	119.8°
C6	C1	H1	120.4°	120.1°
C1	C6	H4	120.5°	120.0°
C5	C4	C3	117.6°	120.1°
C5	C4	H3	121.2°	119.9°
C1	C2	C3	121.2°	119.7°
C1	C2	N8	119.7°	120.1°
C2	C1	H1	120.5°	120.1°
C4	C3	C2	120.2°	119.9°
C4	C3	H2	119.9°	120.1°
C3	C4	H3	121.2°	120.0°
C3	C2	N8	119.1°	120.1°
C2	C3	H2	119.9°	120.0°
C2	N8	C9	126.3°	120.0°
F1	C13	C14	126.7°	120.1°
F1	C13	C12	116.0°	120.1°
N8	C9	N10	121.1°	120.0°
N8	C9	S21	116.2°	120.0°
C13	C14	C15	123.3°	120.2°
C14	C13	C12	117.3°	119.7°
C13	C14	H5	118.3°	119.9°
C14	C15	C16	120.7°	120.3°
C15	C14	H5	118.3°	119.9°
C14	C15	H11	119.6°	119.9°
C13	C12	C11	120.3°	120.1°
C13	C12	C17	117.1°	119.7°
C9	N10	C11	124.3°	120.0°
N10	C9	S21	122.7°	120.0°
C9	N10	H6	117.9°	120.0°
N10	C11	C12	117.6°	120.0°
N10	C11	O20	127.1°	120.0°
C11	N10	H6	117.8°	120.0°
C9	S21	C22	111.4°	100.0°
C15	C16	C17	118.0°	120.2°
C15	C16	H10	121.0°	119.9°
C16	C15	H11	119.7°	119.8°
C11	C12	C17	122.6°	120.2°
C12	C11	O20	115.2°	120.0°
C12	C17	C16	123.5°	119.8°
C12	C17	CL2	115.4°	120.1°
S21	C22	H7	113.2°	109.4°
S21	C22	H8	113.2°	109.4°
S21	C22	C7	94.1°	109.5°
C16	C17	CL2	121.1°	120.1°
C17	C16	H10	121.0°	119.9°
H7	C22	H8	109.5°	109.5°
H7	C22	C7	113.2°	109.5°
H8	C22	C7	113.2°	109.5°
C22	C7	C8	90.0°	120.0°
C22	C7	O1	90.0°	120.0°
C8	C7	O1	90.0°	120.0°
C7	C8	H9	90.0°	109.5°
C7	C8	H12	90.0°	109.5°
C7	C8	H13	90.0°	109.5°
H9	C8	H12	90.0°	109.4°
H9	C8	H13	90.0°	109.4°
H12	C8	H13	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C5	C6	C4	179.7°	179.3°
CL1	C5	C6	C1	179.6°	179.7°
CL1	C5	C4	C3	178.9°	180.0°
CL1	C5	C4	H3	1.2°	0.5°
CL1	C5	C6	H4	0.3°	0.2°
C5	C6	C1	H4	180.0°	180.0°
C5	C6	C1	C2	0.1°	0.0°
C6	C5	C4	C3	0.8°	0.7°
C5	C6	C1	H1	179.9°	179.8°
C6	C5	C4	H3	179.2°	179.8°
C1	C6	C5	C4	0.0°	0.4°
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	C3	1.0°	0.3°
C6	C1	C2	N8	178.6°	179.7°
C5	C4	C3	H3	180.0°	179.5°
C5	C4	C3	C2	1.7°	0.5°
C5	C4	C3	H2	178.4°	179.6°
C4	C5	C6	H4	180.0°	179.5°
C1	C2	C3	C4	1.8°	0.0°
C1	C2	C3	N8	177.6°	180.0°
C1	C2	N8	C9	117.7°	55.4°
C1	C2	C3	H2	178.2°	180.0°
C2	C1	C6	H4	179.9°	180.0°
C4	C3	C2	H2	180.0°	179.9°
C4	C3	C2	N8	179.4°	180.0°
C3	C2	N8	C9	64.7°	124.6°
C3	C2	C1	H1	179.0°	180.0°
C2	C3	C4	H3	178.3°	180.0°
C2	N8	C9	N10	1.5°	6.2°
C2	N8	C9	S21	179.1°	173.8°
N8	C2	C1	H1	1.4°	0.0°
N8	C2	C3	H2	0.6°	0.1°
F1	C13	C14	C12	178.2°	179.8°
F1	C13	C14	C15	179.8°	179.7°
F1	C13	C12	C11	1.1°	0.3°
F1	C13	C12	C17	179.7°	179.7°
F1	C13	C14	H5	0.2°	0.3°
N8	C9	N10	S21	177.4°	180.0°
N8	C9	N10	C11	168.0°	174.6°
N8	C9	S21	C22	105.2°	0.0°
N8	C9	N10	H6	12.0°	5.4°
C13	C14	C15	H5	180.0°	180.0°
C13	C14	C15	C16	0.9°	0.0°
C14	C13	C12	C11	179.5°	180.0°
C14	C13	C12	C17	1.9°	0.0°
C13	C14	C15	H11	179.2°	179.9°
C15	C14	C13	C12	1.6°	0.0°
C14	C15	C16	H11	180.0°	179.9°
C14	C15	C16	C17	0.4°	0.1°
C14	C15	C16	H10	179.6°	180.0°
C13	C12	C11	N10	119.6°	90.0°
C13	C12	C11	C17	178.5°	180.0°
C13	C12	C11	O20	57.3°	90.1°
C13	C12	C17	C16	1.6°	0.0°
C13	C12	C17	CL2	179.4°	180.0°
C12	C13	C14	H5	178.4°	180.0°
C9	N10	C11	H6	180.0°	180.0°
C9	N10	C11	C12	175.0°	180.0°
N10	C9	S21	C22	77.3°	180.0°
C9	N10	C11	O20	8.5°	0.0°
C11	N10	C9	S21	14.5°	5.4°
N10	C11	C12	O20	176.9°	180.0°
N10	C11	C12	C17	61.9°	90.0°
S21	C9	N10	H6	165.5°	174.5°
C9	S21	C22	H7	41.2°	60.0°
C9	S21	C22	H8	166.5°	60.0°
C9	S21	C22	C7	76.2°	180.0°
C15	C16	C17	C12	0.9°	0.1°
C15	C16	C17	H10	180.0°	179.9°
C15	C16	C17	CL2	179.8°	180.0°
C16	C15	C14	H5	179.1°	180.0°
C11	C12	C17	C16	179.8°	180.0°
C11	C12	C17	CL2	0.9°	0.0°
C12	C11	N10	H6	5.0°	0.1°
C17	C12	C11	O20	121.2°	90.0°
C12	C17	C16	CL2	178.9°	180.0°
C12	C17	C16	H10	179.1°	180.0°
S21	C22	H7	H8	127.2°	119.9°
S21	C22	H7	C7	105.5°	120.0°
S21	C22	H8	C7	105.5°	120.0°
S21	C22	C7	C8	90.0°	180.0°
S21	C22	C7	O1	90.0°	0.1°
O20	C11	N10	H6	171.5°	180.0°
C17	C16	C15	H11	179.6°	180.0°
CL2	C17	C16	H10	0.2°	0.0°
H1	C1	C6	H4	0.1°	0.3°
H2	C3	C4	H3	1.7°	0.0°
H5	C14	C15	H11	0.9°	0.1°
H7	C22	H8	C7	127.3°	120.0°
H7	C22	C7	C8	90.0°	60.1°
H7	C22	C7	O1	90.0°	120.0°
H8	C22	C7	C8	90.0°	60.0°
H8	C22	C7	O1	90.0°	119.9°
H10	C16	C15	H11	0.4°	0.1°
C22	C7	C8	O1	90.0°	179.9°
C22	C7	C8	H9	90.0°	90.0°
C22	C7	C8	H12	90.0°	150.0°
C22	C7	C8	H13	90.0°	30.0°
C7	C8	H9	H12	90.0°	120.0°
C7	C8	H9	H13	90.0°	120.0°
C7	C8	H12	H13	90.0°	120.1°
O1	C7	C8	H9	90.0°	89.9°
O1	C7	C8	H12	90.0°	30.0°
O1	C7	C8	H13	90.0°	150.1°
H9	C8	H12	H13	90.0°	119.9°

Release date:	2016-10-19
Definition date:	2016-09-14
Last modified:	2016-10-14
Release status:	REL
Processing site:	EBI
Derived from:	5LVO