HL8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F30	C14	sing	1.40Å	1.35Å
F15	C14	sing	1.40Å	1.35Å
CL8	C5	sing	1.74Å	1.77Å
C14	C11	sing	1.51Å	1.50Å
C14	F29	sing	1.40Å	1.34Å
C23	C24	sing	1.54Å	1.57Å
C23	N22	sing	1.48Å	1.45Å
O28	C26	doub	1.21Å	1.34Å
C11	C12	doub	1.35Å	1.35Å	Aromatic
C11	N10	sing	1.34Å	1.43Å	Aromatic
C24	C26	sing	1.51Å	1.52Å
C24	C25	sing	1.54Å	1.56Å
C31	C12	sing	1.51Å	1.50Å
C12	N7	sing	1.37Å	1.32Å	Aromatic
N10	C9	doub	1.32Å	1.24Å	Aromatic
C26	O27	sing	1.34Å	1.24Å
N22	C25	sing	1.48Å	1.45Å
N22	C6	sing	1.40Å	1.37Å
C5	C6	doub	1.39Å	1.42Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
N7	C9	sing	1.37Å	1.32Å	Aromatic
N7	C4	sing	1.40Å	1.36Å
C9	C13	sing	1.47Å	1.49Å
C6	C1	sing	1.39Å	1.41Å	Aromatic
O19	C13	sing	1.35Å	1.33Å	Aromatic
O19	C18	sing	1.34Å	1.33Å	Aromatic
C4	C3	doub	1.39Å	1.40Å	Aromatic
C13	C16	doub	1.36Å	1.34Å	Aromatic
CL3	C18	sing	1.74Å	1.76Å
C18	C17	doub	1.35Å	1.34Å	Aromatic
C16	C17	sing	1.41Å	1.46Å	Aromatic
C1	C2	doub	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C3	CL4	sing	1.74Å	1.74Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C23	H5	sing	1.09Å	1.10Å
C23	H6	sing	1.09Å	1.10Å
C24	H7	sing	1.09Å	1.10Å
C25	H8	sing	1.09Å	1.10Å
C25	H9	sing	1.09Å	1.10Å
O27	H10	sing	0.97Å	0.95Å
C31	H11	sing	1.09Å	1.10Å
C31	H12	sing	1.09Å	1.10Å
C31	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F30	C14	F15	108.4°	109.4°
F30	C14	C11	114.7°	109.5°
F30	C14	F29	108.8°	109.5°
F15	C14	C11	107.5°	109.5°
F15	C14	F29	109.6°	109.5°
CL8	C5	C6	125.1°	120.1°
CL8	C5	C4	115.3°	120.1°
C11	C14	F29	107.8°	109.5°
C14	C11	C12	133.9°	125.7°
C14	C11	N10	123.8°	125.7°
C24	C23	N22	81.8°	86.2°
C23	C24	C26	118.6°	113.8°
C23	C24	C25	91.3°	86.3°
C24	C23	H5	115.9°	113.7°
C24	C23	H6	115.9°	113.8°
C23	C24	H7	109.9°	113.8°
C23	N22	C25	101.3°	90.8°
C23	N22	C6	131.8°	111.0°
N22	C23	H5	115.9°	113.8°
N22	C23	H6	115.9°	113.8°
O28	C26	C24	113.5°	120.0°
O28	C26	O27	122.0°	120.0°
C12	C11	N10	102.4°	108.5°
C11	C12	C31	126.6°	126.4°
C11	C12	N7	108.8°	107.1°
C11	N10	C9	110.3°	109.3°
C26	C24	C25	115.2°	113.7°
C24	C26	O27	124.5°	120.0°
C26	C24	H7	110.5°	112.9°
C24	C25	N22	81.9°	86.2°
C25	C24	H7	110.0°	113.8°
C24	C25	H8	115.9°	113.8°
C24	C25	H9	115.8°	113.8°
C31	C12	N7	124.6°	126.5°
C12	C31	H11	109.5°	109.5°
C12	C31	H12	109.5°	109.5°
C12	C31	H13	109.5°	109.5°
C12	N7	C9	109.3°	106.9°
C12	N7	C4	129.1°	126.5°
N10	C9	N7	109.3°	108.2°
N10	C9	C13	120.0°	125.9°
C26	O27	H10	109.5°	117.0°
C25	N22	C6	126.5°	111.0°
N22	C25	H8	115.9°	113.7°
N22	C25	H9	115.9°	113.9°
N22	C6	C5	124.8°	120.0°
N22	C6	C1	117.5°	120.0°
C6	C5	C4	119.7°	119.8°
C5	C6	C1	117.6°	119.9°
C5	C4	N7	119.7°	120.0°
C5	C4	C3	121.3°	119.9°
C9	N7	C4	121.6°	126.6°
N7	C9	C13	130.7°	125.9°
N7	C4	C3	119.0°	120.1°
C9	C13	O19	118.0°	126.0°
C9	C13	C16	127.3°	125.9°
C6	C1	C2	122.6°	120.1°
C6	C1	H1	118.7°	120.0°
C13	O19	C18	102.4°	109.4°
O19	C13	C16	114.7°	108.1°
O19	C18	CL3	120.3°	125.6°
O19	C18	C17	116.4°	108.7°
C4	C3	C2	120.1°	120.1°
C4	C3	CL4	119.3°	119.9°
C13	C16	C17	104.4°	106.7°
C13	C16	H3	127.8°	126.7°
CL3	C18	C17	123.3°	125.7°
C18	C17	C16	102.1°	107.1°
C18	C17	H4	128.9°	126.4°
C17	C16	H3	127.8°	126.6°
C16	C17	H4	129.0°	126.5°
C1	C2	C3	118.7°	120.1°
C2	C1	H1	118.7°	120.0°
C1	C2	H2	120.6°	120.0°
C2	C3	CL4	120.6°	120.0°
C3	C2	H2	120.6°	119.9°
H5	C23	H6	109.4°	113.0°
H8	C25	H9	109.5°	112.9°
H11	C31	H12	109.5°	109.4°
H11	C31	H13	109.4°	109.5°
H12	C31	H13	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F30	C14	F15	C11	124.5°	120.0°
F30	C14	F15	F29	118.6°	120.0°
F30	C14	C11	F29	121.3°	120.0°
F30	C14	C11	C12	32.3°	150.0°
F30	C14	C11	N10	148.6°	30.4°
F15	C14	C11	F29	118.1°	120.0°
F15	C14	C11	C12	152.9°	30.1°
F15	C14	C11	N10	27.9°	150.3°
CL8	C5	C6	N22	4.2°	0.6°
CL8	C5	C6	C4	178.2°	179.4°
CL8	C5	C4	N7	3.7°	0.3°
CL8	C5	C6	C1	179.6°	180.0°
CL8	C5	C4	C3	180.0°	179.7°
C14	C11	C12	N10	179.3°	179.6°
C14	C11	C12	C31	0.9°	0.3°
C14	C11	C12	N7	179.8°	179.7°
C14	C11	N10	C9	179.5°	179.7°
F29	C14	C11	C12	89.0°	89.9°
F29	C14	C11	N10	90.1°	89.6°
C24	C23	N22	H5	114.8°	114.3°
C24	C23	N22	H6	114.9°	114.3°
C23	C24	C26	O28	54.2°	0.0°
C23	C24	C26	C25	106.5°	96.7°
C23	C24	C26	H7	128.2°	131.6°
C23	C24	C25	H7	111.7°	114.4°
C23	C24	C26	O27	127.2°	180.0°
C24	C23	N22	C25	15.5°	24.7°
C24	C23	N22	C6	157.6°	137.6°
C24	C23	H5	H6	133.3°	131.7°
C23	C24	C25	H8	128.9°	90.6°
C23	C24	C25	H9	100.9°	138.2°
N22	C23	C24	C26	105.8°	138.1°
C23	N22	C25	C6	173.5°	112.9°
C23	N22	C6	C5	3.6°	119.9°
C23	N22	C6	C1	172.5°	59.5°
N22	C23	H5	H6	133.3°	131.7°
N22	C23	C24	H7	125.8°	90.7°
C23	N22	C25	H8	130.4°	89.7°
C23	N22	C25	H9	99.3°	139.1°
O28	C26	C24	O27	178.6°	180.0°
O28	C26	C24	C25	160.7°	96.7°
O28	C26	C24	H7	73.9°	131.6°
O28	C26	O27	H10	0.0°	0.0°
C11	C12	C31	N7	179.2°	180.0°
C12	C11	N10	C9	0.1°	0.1°
C11	C12	N7	C9	0.7°	0.0°
C11	C12	N7	C4	179.6°	179.9°
C11	C12	C31	H11	90.4°	90.1°
C11	C12	C31	H12	149.6°	150.0°
C11	C12	C31	H13	29.6°	30.0°
N10	C11	C12	C31	179.8°	179.9°
N10	C11	C12	N7	0.5°	0.1°
C11	N10	C9	N7	0.3°	0.1°
C11	N10	C9	C13	179.4°	180.0°
C26	C24	C25	H7	125.6°	131.2°
C26	C24	C25	N22	108.7°	138.1°
C26	C24	C23	H5	139.4°	107.6°
C26	C24	C23	H6	9.1°	23.7°
C26	C24	C25	H8	6.2°	23.8°
C26	C24	C25	H9	136.5°	107.4°
C24	C26	O27	H10	178.5°	180.0°
C25	C24	C26	O27	20.7°	83.2°
C24	C25	N22	H8	114.9°	114.3°
C24	C25	N22	H9	114.9°	114.4°
C24	C25	N22	C6	158.0°	137.6°
C25	C24	C23	H5	100.8°	138.0°
C25	C24	C23	H6	128.9°	90.6°
C24	C25	H8	H9	133.2°	131.7°
C31	C12	N7	C9	180.0°	180.0°
C31	C12	N7	C4	0.3°	0.1°
C12	C31	H11	H12	120.0°	119.9°
C12	C31	H11	H13	120.0°	120.1°
C12	C31	H12	H13	120.0°	120.0°
C12	N7	C9	N10	0.7°	0.1°
C12	N7	C4	C5	96.4°	90.1°
C12	N7	C9	C4	179.7°	180.0°
C12	N7	C9	C13	179.6°	179.9°
C12	N7	C4	C3	87.2°	90.0°
N7	C12	C31	H11	90.4°	90.0°
N7	C12	C31	H12	29.6°	30.0°
N7	C12	C31	H13	149.6°	150.0°
N10	C9	N7	C13	179.0°	179.9°
N10	C9	N7	C4	179.6°	180.0°
N10	C9	C13	O19	9.9°	165.3°
N10	C9	C13	C16	170.0°	15.1°
O27	C26	C24	H7	104.7°	48.4°
C25	N22	C6	C5	175.1°	140.7°
C25	N22	C6	C1	1.1°	39.9°
C25	N22	C23	H5	99.4°	139.0°
C25	N22	C23	H6	130.3°	89.7°
N22	C25	C24	H7	125.8°	90.7°
N22	C25	H8	H9	133.3°	131.7°
N22	C6	C5	C1	176.2°	179.4°
N22	C6	C5	C4	177.5°	180.0°
N22	C6	C1	C2	177.5°	180.0°
N22	C6	C1	H1	2.5°	0.3°
C6	N22	C23	H5	87.6°	108.1°
C6	N22	C23	H6	42.7°	23.3°
C6	N22	C25	H8	43.1°	23.2°
C6	N22	C25	H9	87.1°	108.0°
C6	C5	C4	N7	177.9°	179.7°
C6	C5	C4	C3	1.6°	0.3°
C5	C6	C1	C2	1.1°	0.6°
C5	C6	C1	H1	179.0°	179.7°
C5	C4	N7	C9	84.0°	90.0°
C5	C4	N7	C3	176.4°	179.9°
C4	C5	C6	C1	1.4°	0.6°
C5	C4	C3	C2	1.5°	0.0°
C5	C4	C3	CL4	179.3°	179.9°
N7	C9	C13	O19	169.0°	14.6°
C9	N7	C4	C3	92.4°	89.9°
N7	C9	C13	C16	11.2°	165.0°
C4	N7	C9	C13	0.7°	0.1°
N7	C4	C3	C2	177.8°	180.0°
N7	C4	C3	CL4	3.0°	0.0°
C9	C13	O19	C16	179.9°	179.6°
C9	C13	O19	C18	179.4°	179.9°
C9	C13	C16	C17	179.6°	179.9°
C9	C13	C16	H3	0.4°	0.1°
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	C3	0.9°	0.3°
C6	C1	C2	H2	179.1°	179.7°
C13	O19	C18	CL3	179.7°	179.8°
C13	O19	C18	C17	0.6°	0.4°
O19	C13	C16	C17	0.6°	0.3°
O19	C13	C16	H3	179.4°	179.7°
C18	O19	C13	C16	0.7°	0.4°
O19	C18	CL3	C17	179.7°	179.8°
O19	C18	C17	C16	0.3°	0.2°
O19	C18	C17	H4	179.7°	179.8°
C4	C3	C2	C1	1.1°	0.0°
C4	C3	C2	CL4	179.2°	180.0°
C4	C3	C2	H2	178.9°	180.0°
C13	C16	C17	C18	0.2°	0.1°
C13	C16	C17	H3	180.0°	180.0°
C13	C16	C17	H4	179.9°	180.0°
CL3	C18	C17	C16	180.0°	180.0°
CL3	C18	C17	H4	0.0°	0.1°
C18	C17	C16	H4	180.0°	180.0°
C18	C17	C16	H3	179.9°	179.9°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	CL4	179.7°	180.0°
C3	C2	C1	H1	179.1°	180.0°
CL4	C3	C2	H2	0.3°	0.0°
H1	C1	C2	H2	0.9°	0.0°
H3	C16	C17	H4	0.1°	0.0°
H5	C23	C24	H7	11.0°	23.6°
H6	C23	C24	H7	119.3°	154.9°
H7	C24	C25	H8	119.4°	155.0°
H7	C24	C25	H9	10.9°	23.8°
H11	C31	H12	H13	119.9°	120.0°

Release date:	2019-11-27
Definition date:	2018-12-13
Last modified:	2019-11-22
Release status:	REL
Processing site:	EBI
Derived from:	6Q7H