HUX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C1	sing	1.74Å	1.66Å
C1	C2	doub	1.36Å	1.48Å	Aromatic
C1	C17	sing	1.39Å	1.51Å	Aromatic
N1	C3	doub	1.33Å	1.46Å	Aromatic
N1	C4	sing	1.32Å	1.35Å	Aromatic
C3	C2	sing	1.41Å	1.38Å	Aromatic
C3	C15	sing	1.42Å	1.37Å	Aromatic
C4	C5	sing	1.51Å	1.62Å
C4	C13	doub	1.38Å	1.38Å	Aromatic
N2	C14	sing	1.39Å	1.38Å
N2	HN21	sing	0.97Å	1.02Å
N2	HN22	sing	0.97Å	1.02Å
C14	C15	doub	1.41Å	1.42Å	Aromatic
C14	C13	sing	1.39Å	1.50Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
C17	C16	doub	1.36Å	1.35Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C15	C16	sing	1.40Å	1.51Å	Aromatic
C5	C6	sing	1.53Å	1.54Å
C5	HC51	sing	1.09Å	1.11Å
C5	HC52	sing	1.09Å	1.12Å
C13	C11	sing	1.50Å	1.53Å
C6	C7	sing	1.50Å	1.67Å
C6	C12	sing	1.53Å	1.51Å
C6	HC6	sing	1.09Å	1.12Å
C7	C8	doub	1.29Å	1.33Å
C7	HC7	sing	1.08Å	1.10Å
C12	C11	sing	1.53Å	1.59Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C8	C9	sing	1.50Å	1.51Å
C8	C18	sing	1.51Å	1.58Å
C9	C11	sing	1.54Å	1.52Å
C9	HC91	sing	1.09Å	1.12Å
C9	HC92	sing	1.09Å	1.11Å
C18	C10	sing	1.53Å	1.55Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
C11	H11	sing	1.09Å	1.12Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.12Å
C10	H103	sing	1.09Å	1.11Å
C16	H16	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C1	C2	123.3°	119.5°
CL1	C1	C17	119.4°	119.5°
C2	C1	C17	117.3°	121.0°
C1	C2	C3	115.4°	119.7°
C1	C2	HC2	125.6°	120.2°
C1	C17	C16	123.8°	120.8°
C1	C17	H17	124.2°	119.6°
C3	N1	C4	117.0°	122.6°
N1	C3	C2	111.3°	121.3°
N1	C3	C15	120.4°	119.7°
N1	C4	C5	113.1°	117.1°
N1	C4	C13	127.2°	121.1°
C2	C3	C15	128.3°	119.1°
C3	C2	HC2	119.0°	120.1°
C3	C15	C14	121.8°	118.6°
C3	C15	C16	117.7°	119.7°
C5	C4	C13	119.7°	121.8°
C4	C5	C6	112.1°	110.5°
C4	C5	HC51	111.3°	109.3°
C4	C5	HC52	111.3°	109.3°
C4	C13	C14	115.4°	119.6°
C4	C13	C11	121.4°	122.8°
C14	N2	HN21	124.6°	120.1°
C14	N2	HN22	106.9°	120.0°
N2	C14	C15	124.6°	120.8°
N2	C14	C13	117.1°	120.8°
HN21	N2	HN22	106.9°	119.9°
C15	C14	C13	118.3°	118.5°
C14	C15	C16	120.6°	121.6°
C14	C13	C11	123.2°	117.5°
C16	C17	H17	112.0°	119.6°
C17	C16	C15	117.5°	119.6°
C17	C16	H16	115.9°	120.2°
C15	C16	H16	126.6°	120.2°
C6	C5	HC51	111.2°	109.3°
C6	C5	HC52	111.2°	109.3°
C5	C6	C7	113.2°	110.0°
C5	C6	C12	109.0°	108.1°
C5	C6	HC6	106.2°	109.4°
HC51	C5	HC52	99.1°	109.2°
C13	C11	C12	115.0°	110.6°
C13	C11	C9	104.4°	109.8°
C13	C11	H11	109.0°	109.5°
C7	C6	C12	105.7°	110.4°
C7	C6	HC6	109.4°	109.5°
C6	C7	C8	127.0°	124.3°
C6	C7	HC7	129.2°	117.8°
C12	C6	HC6	113.6°	109.5°
C6	C12	C11	107.7°	107.6°
C6	C12	H121	112.9°	109.8°
C6	C12	H122	112.8°	109.8°
C8	C7	HC7	103.8°	117.9°
C7	C8	C9	116.2°	123.7°
C7	C8	C18	118.7°	118.1°
C11	C12	H121	112.9°	109.8°
C11	C12	H122	112.9°	109.9°
C12	C11	C9	108.4°	108.1°
C12	C11	H11	105.0°	109.5°
H121	C12	H122	97.6°	109.8°
C9	C8	C18	125.1°	118.2°
C8	C9	C11	118.6°	109.5°
C8	C9	HC91	108.9°	110.0°
C8	C9	HC92	108.9°	109.1°
C8	C18	C10	120.6°	109.5°
C8	C18	H181	108.2°	109.5°
C8	C18	H182	108.2°	109.4°
C11	C9	HC91	109.0°	109.5°
C11	C9	HC92	109.0°	109.4°
C9	C11	H11	115.4°	109.4°
HC91	C9	HC92	101.1°	109.4°
C10	C18	H181	108.2°	109.5°
C10	C18	H182	108.2°	109.4°
C18	C10	H101	120.6°	109.5°
C18	C10	H102	108.2°	109.4°
C18	C10	H103	108.2°	109.5°
H181	C18	H182	101.7°	109.5°
H101	C10	H102	108.1°	109.5°
H101	C10	H103	108.3°	109.5°
H102	C10	H103	101.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C1	C2	C17	178.4°	180.0°
CL1	C1	C2	C3	177.2°	180.0°
CL1	C1	C2	HC2	2.7°	0.0°
CL1	C1	C17	C16	177.4°	180.0°
CL1	C1	C17	H17	2.5°	0.0°
C1	C2	C3	N1	178.5°	180.0°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C15	0.2°	0.1°
C2	C1	C17	C16	1.0°	0.0°
C2	C1	C17	H17	179.0°	180.0°
C17	C1	C2	C3	1.2°	0.0°
C17	C1	C2	HC2	178.9°	180.0°
C1	C17	C16	H17	180.0°	179.9°
C1	C17	C16	C15	0.4°	0.1°
C1	C17	C16	H16	179.6°	180.0°
N1	C3	C2	C15	178.4°	179.9°
C3	N1	C4	C5	179.0°	179.7°
C3	N1	C4	C13	0.2°	0.1°
N1	C3	C15	C14	0.4°	0.1°
N1	C3	C2	HC2	1.4°	0.1°
N1	C3	C15	C16	179.9°	179.9°
C4	N1	C3	C2	177.9°	179.9°
C4	N1	C3	C15	0.6°	0.0°
N1	C4	C5	C13	178.9°	179.9°
N1	C4	C13	C14	1.1°	0.2°
N1	C4	C5	C6	158.6°	161.9°
N1	C4	C5	HC51	76.1°	41.6°
N1	C4	C5	HC52	33.4°	77.8°
N1	C4	C13	C11	177.5°	179.7°
C2	C3	C15	C14	177.9°	180.0°
C2	C3	C15	C16	1.6°	0.0°
C3	C15	C14	N2	178.8°	180.0°
C3	C15	C14	C16	179.5°	180.0°
C3	C15	C14	C13	0.6°	0.0°
C15	C3	C2	HC2	179.8°	180.0°
C3	C15	C16	C17	1.7°	0.1°
C3	C15	C16	H16	178.3°	180.0°
C5	C4	C13	C14	179.8°	179.7°
C4	C5	C6	HC51	125.3°	120.3°
C4	C5	C6	HC52	125.3°	120.4°
C4	C5	HC51	HC52	117.2°	119.6°
C5	C4	C13	C11	1.2°	0.4°
C4	C5	C6	C7	63.5°	67.9°
C4	C5	C6	C12	53.7°	52.6°
C4	C5	C6	HC6	176.5°	171.8°
C4	C13	C14	N2	179.6°	179.8°
C4	C13	C14	C15	1.2°	0.1°
C4	C13	C14	C11	178.5°	180.0°
C13	C4	C5	C6	20.2°	18.3°
C13	C4	C5	HC51	105.0°	138.5°
C13	C4	C5	HC52	145.4°	102.0°
C4	C13	C11	C12	15.2°	17.5°
C4	C13	C11	C9	103.5°	101.7°
C4	C13	C11	H11	132.7°	138.2°
C14	N2	HN21	HN22	125.3°	179.9°
N2	C14	C15	C13	178.3°	180.0°
N2	C14	C15	C16	0.7°	0.0°
N2	C14	C13	C11	1.1°	0.2°
HN21	N2	C14	C15	180.0°	0.0°
HN21	N2	C14	C13	1.7°	180.0°
HN22	N2	C14	C15	54.8°	180.0°
HN22	N2	C14	C13	126.9°	0.1°
C14	C15	C16	C17	177.8°	179.9°
C15	C14	C13	C11	177.3°	179.8°
C14	C15	C16	H16	2.1°	0.0°
C13	C14	C15	C16	178.9°	180.0°
C14	C13	C11	C12	166.3°	162.5°
C14	C13	C11	C9	75.0°	78.2°
C14	C13	C11	H11	48.9°	41.9°
C17	C16	C15	H16	180.0°	179.9°
H17	C17	C16	C15	179.5°	180.0°
H17	C17	C16	H16	0.4°	0.0°
C6	C5	HC51	HC52	117.0°	119.4°
C5	C6	C7	C12	119.2°	119.2°
C5	C6	C7	HC6	118.2°	120.3°
C5	C6	C12	HC6	118.2°	119.1°
C5	C6	C7	C8	94.8°	102.9°
C5	C6	C7	HC7	85.2°	77.1°
C5	C6	C12	C11	67.0°	71.1°
C5	C6	C12	H121	58.2°	48.4°
C5	C6	C12	H122	167.7°	169.3°
HC51	C5	C6	C7	171.2°	52.3°
HC51	C5	C6	C12	71.6°	172.9°
HC51	C5	C6	HC6	51.2°	68.0°
HC52	C5	C6	C7	61.7°	171.7°
HC52	C5	C6	C12	179.0°	67.7°
HC52	C5	C6	HC6	58.3°	51.4°
C13	C11	C12	C6	47.9°	51.4°
C13	C11	C12	C9	116.4°	120.2°
C13	C11	C12	H11	119.7°	120.7°
C13	C11	C12	H121	77.4°	68.1°
C13	C11	C12	H122	173.1°	171.0°
C13	C11	C9	C8	77.9°	68.9°
C13	C11	C9	H11	119.6°	120.2°
C13	C11	C9	HC91	156.8°	170.4°
C13	C11	C9	HC92	47.3°	50.5°
C7	C6	C12	HC6	119.9°	120.5°
C6	C7	C8	HC7	180.0°	180.0°
C7	C6	C12	C11	54.9°	49.2°
C7	C6	C12	H121	179.8°	168.8°
C7	C6	C12	H122	70.4°	70.3°
C6	C7	C8	C9	1.0°	0.5°
C6	C7	C8	C18	178.8°	179.8°
C12	C6	C7	C8	24.3°	16.3°
C12	C6	C7	HC7	155.6°	163.7°
C6	C12	C11	H121	125.3°	119.5°
C6	C12	C11	H122	125.2°	119.5°
C6	C12	H121	H122	118.8°	120.9°
C6	C12	C11	C9	68.5°	68.8°
C6	C12	C11	H11	167.6°	172.2°
HC6	C6	C7	C8	147.0°	136.9°
HC6	C6	C7	HC7	33.0°	43.2°
HC6	C6	C12	C11	174.8°	169.8°
HC6	C6	C12	H121	59.9°	70.7°
HC6	C6	C12	H122	49.5°	50.2°
C7	C8	C9	C18	179.7°	179.8°
C7	C8	C9	C11	12.3°	18.6°
C7	C8	C9	HC91	113.0°	101.7°
C7	C8	C9	HC92	137.5°	138.3°
C7	C8	C18	C10	2.4°	90.0°
C7	C8	C18	H181	127.7°	30.0°
C7	C8	C18	H182	122.9°	150.1°
HC7	C7	C8	C9	179.0°	179.6°
HC7	C7	C8	C18	1.3°	0.2°
C11	C12	H121	H122	118.8°	120.9°
C12	C11	C9	C8	45.1°	51.8°
C12	C11	C9	H11	117.4°	119.1°
C12	C11	C9	HC91	80.2°	68.8°
C12	C11	C9	HC92	170.3°	171.3°
H121	C12	C11	C9	166.2°	171.7°
H121	C12	C11	H11	42.3°	52.6°
H122	C12	C11	C9	56.7°	50.7°
H122	C12	C11	H11	67.1°	68.3°
C8	C9	C11	HC91	125.3°	120.6°
C8	C9	C11	HC92	125.3°	119.5°
C8	C9	HC91	HC92	114.6°	119.8°
C9	C8	C18	C10	177.3°	90.2°
C9	C8	C18	H181	52.1°	149.8°
C9	C8	C18	H182	57.4°	29.7°
C8	C9	C11	H11	162.4°	170.9°
C18	C8	C9	C11	167.5°	161.6°
C18	C8	C9	HC91	67.3°	78.0°
C18	C8	C9	HC92	42.2°	41.9°
C8	C18	C10	H181	125.3°	120.1°
C8	C18	C10	H182	125.2°	119.9°
C8	C18	H181	H182	113.8°	120.0°
C8	C18	C10	H101	179.9°	180.0°
C8	C18	C10	H102	54.8°	60.1°
C8	C18	C10	H103	54.7°	60.0°
C11	C9	HC91	HC92	114.7°	119.9°
HC91	C9	C11	H11	37.2°	50.3°
HC92	C9	C11	H11	72.3°	69.6°
C10	C18	H181	H182	113.9°	119.9°
C18	C10	H101	H102	125.2°	120.0°
C18	C10	H101	H103	125.3°	120.0°
C18	C10	H102	H103	113.9°	120.0°
H181	C18	C10	H101	54.8°	60.0°
H181	C18	C10	H102	179.9°	60.0°
H181	C18	C10	H103	70.6°	180.0°
H182	C18	C10	H101	54.7°	60.1°
H182	C18	C10	H102	70.4°	180.0°
H182	C18	C10	H103	180.0°	59.9°
H101	C10	H102	H103	113.9°	120.0°

Definition date:	2000-08-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1E66