AZX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F29	C27	sing	1.40Å	1.32Å
C27	F30	sing	1.40Å	1.32Å
C27	F31	sing	1.40Å	1.34Å
C27	C24	sing	1.53Å	1.53Å
C24	C26	sing	1.53Å	1.52Å
C24	O25	sing	1.43Å	1.45Å
C24	C23	sing	1.51Å	1.52Å
O25	HO25	sing	0.97Å	0.95Å
C26	H261	sing	1.09Å	1.10Å
C26	H262	sing	1.09Å	1.10Å
C26	H263	sing	1.09Å	1.10Å
C23	O28	doub	1.21Å	1.22Å
C23	N22	sing	1.35Å	1.32Å
N22	C18	sing	1.40Å	1.37Å
N22	HN22	sing	0.97Å	1.00Å
C18	C17	doub	1.39Å	1.41Å	Aromatic
C18	C19	sing	1.39Å	1.49Å	Aromatic
C17	C16	sing	1.38Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C16	C15	doub	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C19	CL1	sing	1.74Å	1.79Å
C19	C20	doub	1.38Å	1.40Å	Aromatic
C20	C15	sing	1.38Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C15	S12	sing	1.76Å	1.65Å
S12	O14	doub	1.42Å	1.44Å
S12	O15	doub	1.42Å	1.44Å
S12	C1	sing	1.76Å	1.58Å
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.38Å	1.40Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C5	C4	sing	1.40Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C7	sing	1.48Å	1.52Å
C7	N9	sing	1.35Å	1.36Å
C7	O8	doub	1.22Å	1.24Å
N9	C11	sing	1.47Å	1.46Å
N9	C10	sing	1.46Å	1.47Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F29	C27	F30	110.5°	109.5°
F29	C27	F31	113.1°	109.4°
F29	C27	C24	106.4°	109.5°
F30	C27	F31	106.6°	109.5°
F30	C27	C24	114.3°	109.5°
F31	C27	C24	105.9°	109.4°
C27	C24	C26	114.5°	109.4°
C27	C24	O25	105.1°	109.5°
C27	C24	C23	109.3°	109.5°
C26	C24	O25	107.6°	109.5°
C26	C24	C23	111.7°	109.5°
C24	C26	H261	109.5°	109.5°
C24	C26	H262	109.5°	109.4°
C24	C26	H263	109.5°	109.5°
O25	C24	C23	108.2°	109.5°
C24	O25	HO25	109.5°	114.0°
C24	C23	O28	121.6°	120.0°
C24	C23	N22	116.4°	120.0°
H261	C26	H262	109.5°	109.5°
H261	C26	H263	109.4°	109.5°
H262	C26	H263	109.5°	109.4°
O28	C23	N22	122.0°	120.0°
C23	N22	C18	124.7°	120.0°
C23	N22	HN22	117.6°	120.0°
C18	N22	HN22	117.6°	120.0°
N22	C18	C17	125.8°	120.0°
N22	C18	C19	116.3°	120.1°
C17	C18	C19	117.9°	119.9°
C18	C17	C16	118.8°	119.9°
C18	C17	H17	120.6°	120.1°
C18	C19	CL1	117.9°	120.0°
C18	C19	C20	121.2°	119.9°
C16	C17	H17	120.6°	120.1°
C17	C16	C15	123.4°	120.1°
C17	C16	H16	118.3°	119.9°
C15	C16	H16	118.3°	119.9°
C16	C15	C20	119.2°	120.1°
C16	C15	S12	122.5°	119.9°
CL1	C19	C20	120.9°	120.0°
C19	C20	C15	119.5°	120.1°
C19	C20	H20	120.2°	120.0°
C15	C20	H20	120.3°	120.0°
C20	C15	S12	118.3°	119.9°
C15	S12	O14	115.2°	106.4°
C15	S12	O15	108.2°	106.4°
C15	S12	C1	102.7°	107.2°
O14	S12	O15	108.1°	123.1°
O14	S12	C1	111.4°	106.4°
O15	S12	C1	111.1°	106.4°
S12	C1	C2	118.2°	119.8°
S12	C1	C6	120.3°	119.9°
C2	C1	C6	121.4°	120.3°
C1	C2	C3	118.8°	120.2°
C1	C2	H2	120.6°	119.9°
C1	C6	C5	120.6°	120.2°
C1	C6	H6	119.7°	119.9°
C5	C6	H6	119.7°	119.9°
C6	C5	C4	117.9°	119.8°
C6	C5	H5	121.0°	120.1°
C4	C5	H5	121.0°	120.1°
C5	C4	C3	120.9°	119.7°
C5	C4	C7	121.9°	120.1°
C3	C2	H2	120.6°	119.9°
C2	C3	C4	120.3°	119.8°
C2	C3	H3	119.8°	120.1°
C4	C3	H3	119.9°	120.1°
C3	C4	C7	117.2°	120.1°
C4	C7	N9	121.3°	120.0°
C4	C7	O8	115.9°	120.0°
N9	C7	O8	122.8°	120.0°
C7	N9	C11	124.9°	120.0°
C7	N9	C10	122.7°	120.0°
C11	N9	C10	112.4°	120.0°
N9	C11	H111	109.5°	109.4°
N9	C11	H112	109.5°	109.5°
N9	C11	H113	109.5°	109.5°
N9	C10	H101	109.5°	109.5°
N9	C10	H102	109.5°	109.4°
N9	C10	H103	109.4°	109.5°
H111	C11	H112	109.4°	109.5°
H111	C11	H113	109.5°	109.5°
H112	C11	H113	109.5°	109.5°
H101	C10	H102	109.5°	109.4°
H101	C10	H103	109.5°	109.5°
H102	C10	H103	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F29	C27	F30	F31	123.3°	119.9°
F29	C27	F30	C24	119.9°	120.1°
F29	C27	F31	C24	116.1°	120.0°
F29	C27	C24	C26	62.8°	60.1°
F29	C27	C24	O25	55.1°	59.9°
F29	C27	C24	C23	171.0°	180.0°
F30	C27	F31	C24	122.2°	120.0°
F30	C27	C24	C26	59.4°	60.0°
F30	C27	C24	O25	177.3°	180.0°
F30	C27	C24	C23	66.8°	59.9°
F31	C27	C24	C26	176.5°	180.0°
F31	C27	C24	O25	65.6°	60.0°
F31	C27	C24	C23	50.3°	60.0°
C27	C24	C26	O25	116.5°	120.0°
C27	C24	C26	C23	124.9°	120.0°
C27	C24	O25	C23	116.7°	120.1°
C27	C24	O25	HO25	132.0°	60.0°
C27	C24	C26	H261	143.4°	60.0°
C27	C24	C26	H262	96.6°	180.0°
C27	C24	C26	H263	23.4°	60.0°
C27	C24	C23	O28	68.4°	24.9°
C27	C24	C23	N22	111.8°	155.0°
C26	C24	O25	C23	120.9°	120.0°
C26	C24	O25	HO25	105.5°	180.0°
C24	C26	H261	H262	120.0°	120.0°
C24	C26	H261	H263	120.0°	120.0°
C24	C26	H262	H263	120.0°	120.0°
C26	C24	C23	O28	59.4°	95.0°
C26	C24	C23	N22	120.4°	85.1°
O25	C24	C26	H261	100.2°	180.0°
O25	C24	C26	H262	19.9°	60.0°
O25	C24	C26	H263	139.9°	60.0°
O25	C24	C23	O28	177.7°	145.0°
O25	C24	C23	N22	2.1°	34.9°
C23	C24	O25	HO25	15.3°	60.0°
C23	C24	C26	H261	18.5°	60.0°
C23	C24	C26	H262	138.5°	60.0°
C23	C24	C26	H263	101.5°	180.0°
C24	C23	O28	N22	179.7°	179.9°
C24	C23	N22	C18	171.2°	174.5°
C24	C23	N22	HN22	8.8°	5.5°
H261	C26	H262	H263	120.0°	120.1°
O28	C23	N22	C18	9.0°	5.6°
O28	C23	N22	HN22	171.0°	174.4°
C23	N22	C18	HN22	180.0°	180.0°
C23	N22	C18	C17	9.6°	23.9°
C23	N22	C18	C19	171.8°	155.9°
N22	C18	C17	C19	178.6°	179.8°
N22	C18	C17	C16	179.0°	180.0°
N22	C18	C17	H17	1.0°	0.0°
N22	C18	C19	CL1	2.6°	0.0°
N22	C18	C19	C20	179.6°	180.0°
HN22	N22	C18	C17	170.4°	156.1°
HN22	N22	C18	C19	8.2°	24.1°
C18	C17	C16	H17	180.0°	180.0°
C18	C17	C16	C15	0.6°	0.0°
C18	C17	C16	H16	179.5°	180.0°
C17	C18	C19	CL1	178.6°	179.8°
C17	C18	C19	C20	0.8°	0.2°
C19	C18	C17	C16	0.4°	0.3°
C19	C18	C17	H17	179.6°	179.7°
C18	C19	CL1	C20	177.8°	180.0°
C18	C19	C20	C15	1.4°	0.1°
C18	C19	C20	H20	178.7°	180.0°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	C20	1.1°	0.3°
C17	C16	C15	S12	178.0°	180.0°
H17	C17	C16	C15	179.4°	180.0°
H17	C17	C16	H16	0.5°	0.0°
C16	C15	C20	C19	1.5°	0.3°
C16	C15	C20	S12	177.1°	179.7°
C16	C15	C20	H20	178.6°	179.7°
C16	C15	S12	O14	40.1°	156.4°
C16	C15	S12	O15	161.2°	23.5°
C16	C15	S12	C1	81.2°	90.0°
H16	C16	C15	C20	178.9°	179.7°
H16	C16	C15	S12	2.0°	0.0°
CL1	C19	C20	C15	179.1°	179.9°
CL1	C19	C20	H20	0.9°	0.0°
C19	C20	C15	H20	180.0°	179.9°
C19	C20	C15	S12	178.5°	180.0°
C20	C15	S12	O14	142.9°	23.9°
C20	C15	S12	O15	21.8°	156.8°
C20	C15	S12	C1	95.8°	89.7°
H20	C20	C15	S12	1.5°	0.1°
C15	S12	O14	O15	121.1°	122.9°
C15	S12	O14	C1	116.5°	114.1°
C15	S12	O15	C1	112.1°	114.1°
C15	S12	C1	C2	88.4°	90.0°
C15	S12	C1	C6	89.6°	89.8°
O14	S12	O15	C1	122.6°	123.0°
O14	S12	C1	C2	35.5°	23.5°
O14	S12	C1	C6	146.5°	156.7°
O15	S12	C1	C2	156.1°	156.4°
O15	S12	C1	C6	25.9°	23.8°
S12	C1	C2	C6	178.0°	179.7°
S12	C1	C6	C5	179.7°	180.0°
S12	C1	C6	H6	0.3°	0.0°
S12	C1	C2	C3	179.0°	180.0°
S12	C1	C2	H2	1.0°	0.0°
C2	C1	C6	C5	1.7°	0.3°
C2	C1	C6	H6	178.3°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C4	1.4°	0.0°
C1	C6	C5	H5	178.6°	180.0°
C6	C1	C2	C3	1.0°	0.3°
C6	C1	C2	H2	179.0°	179.7°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	0.6°	0.3°
C6	C5	C4	C7	179.8°	180.0°
H6	C6	C5	C4	178.6°	180.0°
H6	C6	C5	H5	1.5°	0.0°
C5	C4	C3	C2	0.0°	0.3°
C5	C4	C3	C7	179.7°	179.7°
C5	C4	C3	H3	180.0°	179.8°
C5	C4	C7	N9	47.6°	133.7°
C5	C4	C7	O8	133.5°	46.3°
H5	C5	C4	C3	179.4°	179.7°
H5	C5	C4	C7	0.2°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C7	179.6°	180.0°
H2	C2	C3	C4	179.8°	180.0°
H2	C2	C3	H3	0.2°	0.0°
C3	C4	C7	N9	132.8°	46.6°
C3	C4	C7	O8	46.2°	133.4°
H3	C3	C4	C7	0.3°	0.0°
C4	C7	N9	O8	178.9°	180.0°
C4	C7	N9	C11	18.3°	175.7°
C4	C7	N9	C10	162.6°	4.3°
C7	N9	C11	C10	179.2°	180.0°
C7	N9	C11	H111	119.9°	90.0°
C7	N9	C11	H112	0.1°	150.0°
C7	N9	C11	H113	120.1°	30.0°
C7	N9	C10	H101	41.0°	4.3°
C7	N9	C10	H102	161.0°	124.2°
C7	N9	C10	H103	79.0°	115.8°
O8	C7	N9	C11	160.6°	4.3°
O8	C7	N9	C10	18.5°	175.7°
N9	C11	H111	H112	120.0°	120.0°
N9	C11	H111	H113	120.0°	120.0°
N9	C11	H112	H113	120.0°	120.0°
C11	N9	C10	H101	139.8°	175.7°
C11	N9	C10	H102	19.8°	55.8°
C11	N9	C10	H103	100.2°	64.2°
C10	N9	C11	H111	61.0°	90.0°
C10	N9	C11	H112	179.1°	30.0°
C10	N9	C11	H113	59.0°	150.0°
N9	C10	H101	H102	120.0°	120.0°
N9	C10	H101	H103	120.0°	120.0°
N9	C10	H102	H103	120.0°	120.0°
H111	C11	H112	H113	120.0°	120.0°
H101	C10	H102	H103	120.0°	120.0°

Definition date:	2007-06-12
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB