B68

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C24	C23	sing	1.51Å	1.53Å
C24	H24	sing	1.09Å	1.10Å
C24	H24A	sing	1.09Å	1.10Å
C24	H24B	sing	1.09Å	1.10Å
C23	O23	doub	1.21Å	1.23Å
C23	N22	sing	1.35Å	1.33Å
N22	C19	sing	1.40Å	1.33Å
N22	HN22	sing	0.97Å	1.00Å
C19	C18	doub	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.39Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.08Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C20	C21	doub	1.38Å	1.39Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	C16	sing	1.39Å	1.39Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C16	O14	sing	1.36Å	1.36Å
O14	C13	sing	1.43Å	1.44Å
C13	C11	sing	1.53Å	1.52Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C11	O11	sing	1.43Å	1.43Å
C11	C12	sing	1.53Å	1.53Å
C11	C10	sing	1.51Å	1.53Å
O11	HO11	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C10	O10	doub	1.21Å	1.23Å
C10	N9	sing	1.35Å	1.33Å
N9	C6	sing	1.40Å	1.33Å
N9	HN9	sing	0.97Å	1.00Å
C6	C5	doub	1.39Å	1.39Å	Aromatic
C6	C1	sing	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C3	N8	sing	1.48Å	1.33Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
N8	O1	sing	1.22Å	1.42Å
N8	O2	doub	1.22Å	1.42Å
C4	C7	sing	1.51Å	1.54Å
C7	F2	sing	1.40Å	1.33Å
C7	F1	sing	1.40Å	1.33Å
C7	F3	sing	1.40Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C24	H24	109.5°	109.4°
C23	C24	H24A	109.4°	109.4°
C23	C24	H24B	109.4°	109.5°
C24	C23	O23	120.6°	120.0°
C24	C23	N22	114.7°	120.0°
H24	C24	H24A	109.4°	109.5°
H24	C24	H24B	109.5°	109.5°
H24A	C24	H24B	109.5°	109.5°
O23	C23	N22	124.7°	120.0°
C23	N22	C19	124.9°	119.9°
C23	N22	HN22	117.5°	120.0°
C19	N22	HN22	117.6°	120.0°
N22	C19	C18	122.3°	120.0°
N22	C19	C20	118.6°	120.0°
C18	C19	C20	119.1°	120.0°
C19	C18	C17	120.5°	120.0°
C19	C18	H18	119.8°	120.0°
C19	C20	C21	120.6°	119.9°
C19	C20	H20	119.7°	120.0°
C17	C18	H18	119.8°	120.0°
C18	C17	C16	120.2°	120.0°
C18	C17	H17	119.9°	120.0°
C16	C17	H17	119.9°	120.0°
C17	C16	C21	119.5°	120.0°
C17	C16	O14	120.6°	120.0°
C21	C20	H20	119.7°	120.1°
C20	C21	C16	120.1°	120.1°
C20	C21	H21	120.0°	119.9°
C16	C21	H21	119.9°	120.0°
C21	C16	O14	119.8°	120.0°
C16	O14	C13	112.0°	117.0°
O14	C13	C11	110.1°	109.5°
O14	C13	H13	109.3°	109.4°
O14	C13	H13A	109.2°	109.5°
C11	C13	H13	109.3°	109.5°
C11	C13	H13A	109.1°	109.5°
C13	C11	O11	109.4°	109.4°
C13	C11	C12	109.5°	109.5°
C13	C11	C10	108.5°	109.5°
H13	C13	H13A	109.9°	109.4°
O11	C11	C12	110.3°	109.5°
O11	C11	C10	109.1°	109.5°
C11	O11	HO11	109.5°	114.0°
C12	C11	C10	110.2°	109.5°
C11	C12	H12	109.5°	109.5°
C11	C12	H12A	109.5°	109.5°
C11	C12	H12B	109.4°	109.5°
C11	C10	O10	120.4°	120.0°
C11	C10	N9	114.5°	120.0°
H12	C12	H12A	109.4°	109.5°
H12	C12	H12B	109.5°	109.4°
H12A	C12	H12B	109.5°	109.4°
O10	C10	N9	125.0°	120.0°
C10	N9	C6	125.5°	120.0°
C10	N9	HN9	117.3°	120.0°
C6	N9	HN9	117.2°	120.0°
N9	C6	C5	123.0°	120.1°
N9	C6	C1	118.4°	120.1°
C5	C6	C1	118.6°	119.9°
C6	C5	C4	122.8°	119.9°
C6	C5	H5	118.6°	120.1°
C6	C1	C2	119.5°	120.0°
C6	C1	H1	120.3°	120.0°
C4	C5	H5	118.6°	120.0°
C5	C4	C3	117.7°	120.1°
C5	C4	C7	118.6°	120.0°
C2	C1	H1	120.2°	120.0°
C1	C2	C3	121.5°	120.0°
C1	C2	H2	119.2°	120.0°
C3	C2	H2	119.2°	120.0°
C2	C3	N8	116.0°	119.9°
C2	C3	C4	119.8°	120.2°
N8	C3	C4	124.1°	120.0°
C3	N8	O1	123.1°	120.0°
C3	N8	O2	119.4°	119.9°
C3	C4	C7	123.7°	119.9°
O1	N8	O2	117.3°	120.0°
C4	C7	F2	110.6°	109.5°
C4	C7	F1	113.0°	109.5°
C4	C7	F3	112.0°	109.5°
F2	C7	F1	108.1°	109.5°
F2	C7	F3	106.8°	109.4°
F1	C7	F3	106.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C24	H24	H24A	120.0°	119.9°
C23	C24	H24	H24B	120.0°	120.0°
C23	C24	H24A	H24B	120.0°	120.0°
C24	C23	O23	N22	178.3°	180.0°
C24	C23	N22	C19	179.4°	175.4°
C24	C23	N22	HN22	0.6°	4.6°
H24	C24	H24A	H24B	120.0°	120.1°
H24	C24	C23	O23	27.5°	90.0°
H24	C24	C23	N22	151.0°	90.0°
H24A	C24	C23	O23	147.4°	150.0°
H24A	C24	C23	N22	31.1°	30.0°
H24B	C24	C23	O23	92.5°	30.0°
H24B	C24	C23	N22	89.0°	150.0°
O23	C23	N22	C19	2.1°	4.6°
O23	C23	N22	HN22	177.9°	175.4°
C23	N22	C19	HN22	180.0°	180.0°
C23	N22	C19	C18	1.4°	35.1°
C23	N22	C19	C20	179.6°	145.2°
N22	C19	C18	C20	179.0°	179.7°
N22	C19	C18	C17	179.0°	179.9°
N22	C19	C18	H18	1.0°	0.1°
N22	C19	C20	C21	178.9°	179.9°
N22	C19	C20	H20	1.1°	0.0°
HN22	N22	C19	C18	178.6°	144.9°
HN22	N22	C19	C20	0.4°	34.8°
C19	C18	C17	H18	180.0°	180.0°
C19	C18	C17	C16	0.2°	0.0°
C19	C18	C17	H17	179.8°	180.0°
C18	C19	C20	C21	0.1°	0.2°
C18	C19	C20	H20	179.9°	179.7°
C20	C19	C18	C17	0.0°	0.2°
C20	C19	C18	H18	180.0°	179.8°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C16	0.1°	0.0°
C19	C20	C21	H21	180.0°	180.0°
C18	C17	C16	H17	180.0°	179.9°
C18	C17	C16	C21	0.3°	0.3°
C18	C17	C16	O14	177.6°	180.0°
H18	C18	C17	C16	179.8°	180.0°
H18	C18	C17	H17	0.2°	0.1°
C17	C16	C21	C20	0.1°	0.3°
C17	C16	C21	O14	177.3°	179.8°
C17	C16	C21	H21	179.8°	179.7°
C17	C16	O14	C13	80.4°	180.0°
H17	C17	C16	C21	179.8°	179.8°
H17	C17	C16	O14	2.4°	0.1°
C20	C21	C16	H21	180.0°	180.0°
C20	C21	C16	O14	177.5°	180.0°
H20	C20	C21	C16	180.0°	179.9°
H20	C20	C21	H21	0.0°	0.1°
C21	C16	O14	C13	102.3°	0.3°
H21	C21	C16	O14	2.5°	0.0°
C16	O14	C13	C11	159.0°	180.0°
C16	O14	C13	H13	81.0°	60.0°
C16	O14	C13	H13A	39.3°	60.0°
O14	C13	C11	H13	120.0°	120.0°
O14	C13	C11	H13A	119.8°	120.1°
O14	C13	H13	H13A	119.8°	120.0°
O14	C13	C11	O11	50.9°	60.0°
O14	C13	C11	C12	171.9°	60.0°
O14	C13	C11	C10	67.9°	180.0°
C11	C13	H13	H13A	119.7°	120.0°
C13	C11	O11	C12	120.5°	120.0°
C13	C11	O11	C10	118.5°	120.0°
C13	C11	C12	C10	119.2°	120.0°
C13	C11	O11	HO11	172.8°	60.0°
C13	C11	C12	H12	171.8°	60.0°
C13	C11	C12	H12A	51.8°	180.0°
C13	C11	C12	H12B	68.2°	60.0°
C13	C11	C10	O10	65.1°	25.0°
C13	C11	C10	N9	113.5°	155.0°
H13	C13	C11	O11	69.1°	180.0°
H13	C13	C11	C12	51.9°	60.0°
H13	C13	C11	C10	172.1°	60.0°
H13A	C13	C11	O11	170.7°	60.0°
H13A	C13	C11	C12	68.4°	180.0°
H13A	C13	C11	C10	51.9°	60.0°
O11	C11	C12	C10	120.4°	120.1°
O11	C11	C12	H12	51.4°	179.9°
O11	C11	C12	H12A	68.6°	60.0°
O11	C11	C12	H12B	171.4°	60.0°
O11	C11	C10	O10	175.8°	145.0°
O11	C11	C10	N9	5.6°	35.1°
C12	C11	O11	HO11	52.3°	180.0°
C11	C12	H12	H12A	120.0°	120.0°
C11	C12	H12	H12B	120.0°	120.0°
C11	C12	H12A	H12B	120.0°	120.0°
C12	C11	C10	O10	54.7°	95.0°
C12	C11	C10	N9	126.7°	85.0°
C10	C11	O11	HO11	68.7°	60.0°
C10	C11	C12	H12	69.0°	60.0°
C10	C11	C12	H12A	171.0°	60.0°
C10	C11	C12	H12B	51.0°	180.0°
C11	C10	O10	N9	178.4°	179.9°
C11	C10	N9	C6	179.7°	175.4°
C11	C10	N9	HN9	0.3°	4.6°
H12	C12	H12A	H12B	120.0°	120.0°
O10	C10	N9	C6	1.3°	4.7°
O10	C10	N9	HN9	178.7°	175.4°
C10	N9	C6	HN9	180.0°	179.9°
C10	N9	C6	C5	1.7°	144.9°
C10	N9	C6	C1	179.8°	35.4°
N9	C6	C5	C1	178.0°	179.8°
N9	C6	C5	C4	177.5°	180.0°
N9	C6	C5	H5	2.5°	0.0°
N9	C6	C1	C2	177.4°	180.0°
N9	C6	C1	H1	2.6°	0.0°
HN9	N9	C6	C5	178.3°	35.1°
HN9	N9	C6	C1	0.2°	144.7°
C6	C5	C4	H5	180.0°	180.0°
C5	C6	C1	C2	0.7°	0.2°
C5	C6	C1	H1	179.3°	179.7°
C6	C5	C4	C3	0.4°	0.0°
C6	C5	C4	C7	178.3°	180.0°
C1	C6	C5	C4	0.5°	0.2°
C1	C6	C5	H5	179.5°	179.8°
C6	C1	C2	H1	180.0°	180.0°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	H2	179.9°	180.0°
C5	C4	C3	C2	1.3°	0.2°
C5	C4	C3	N8	177.6°	180.0°
C5	C4	C3	C7	178.6°	180.0°
C5	C4	C7	F2	108.8°	0.0°
C5	C4	C7	F1	129.8°	120.0°
C5	C4	C7	F3	10.2°	120.0°
H5	C5	C4	C3	179.5°	180.0°
H5	C5	C4	C7	1.7°	0.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	N8	177.8°	180.0°
C1	C2	C3	C4	1.1°	0.2°
H1	C1	C2	C3	179.9°	179.9°
H1	C1	C2	H2	0.1°	0.0°
C2	C3	N8	C4	178.9°	179.8°
C2	C3	N8	O1	173.4°	0.0°
C2	C3	N8	O2	1.6°	180.0°
C2	C3	C4	C7	177.4°	179.8°
H2	C2	C3	N8	2.2°	0.0°
H2	C2	C3	C4	178.9°	179.7°
C3	N8	O1	O2	175.1°	180.0°
N8	C3	C4	C7	3.8°	0.0°
C4	C3	N8	O1	5.4°	179.8°
C4	C3	N8	O2	179.6°	0.2°
C3	C4	C7	F2	72.6°	180.0°
C3	C4	C7	F1	48.8°	60.0°
C3	C4	C7	F3	168.5°	60.0°
C4	C7	F2	F1	124.3°	120.0°
C4	C7	F2	F3	122.0°	120.0°
C4	C7	F1	F3	123.0°	120.0°
F2	C7	F1	F3	114.2°	120.0°

Definition date:	2007-11-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3B68