TTO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
AS	C1	sing	1.99Å	1.90Å
AS	C7	sing	1.99Å	47.74Å
AS	C13	sing	1.99Å	47.74Å
AS	C19	sing	1.99Å	47.74Å
C1	C2	doub	1.38Å	1.41Å	Aromatic
C1	C6	sing	1.38Å	1.42Å	Aromatic
C2	C3	sing	1.38Å	1.37Å	Aromatic
C2	HC2	sing	1.08Å	1.08Å
C3	C4	doub	1.38Å	1.36Å	Aromatic
C3	HC3	sing	1.08Å	1.08Å
C4	C5	sing	1.38Å	1.41Å	Aromatic
C4	HC4	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.45Å	Aromatic
C5	HC5	sing	1.08Å	1.08Å
C6	HC6	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	0.00Å	Aromatic
C7	C12	sing	1.38Å	0.00Å	Aromatic
C8	C9	sing	1.38Å	0.00Å	Aromatic
C8	HC8	sing	1.08Å	0.00Å
C9	C10	doub	1.38Å	0.00Å	Aromatic
C9	HC9	sing	1.08Å	0.00Å
C10	C11	sing	1.38Å	0.00Å	Aromatic
C10	H10	sing	1.08Å	0.00Å
C11	C12	doub	1.38Å	0.00Å	Aromatic
C11	H11	sing	1.08Å	0.00Å
C12	H12	sing	1.08Å	0.00Å
C13	C14	doub	1.38Å	0.00Å	Aromatic
C13	C18	sing	1.38Å	0.00Å	Aromatic
C14	C15	sing	1.38Å	0.00Å	Aromatic
C14	H14	sing	1.08Å	0.00Å
C15	C16	doub	1.38Å	0.00Å	Aromatic
C15	H15	sing	1.08Å	0.00Å
C16	C17	sing	1.38Å	0.00Å	Aromatic
C16	H16	sing	1.08Å	0.00Å
C17	C18	doub	1.38Å	0.00Å	Aromatic
C17	H17	sing	1.08Å	0.00Å
C18	H18	sing	1.08Å	0.00Å
C19	C20	doub	1.38Å	0.00Å	Aromatic
C19	C24	sing	1.38Å	0.00Å	Aromatic
C20	C21	sing	1.39Å	0.00Å	Aromatic
C20	H20	sing	1.08Å	0.00Å
C21	C22	doub	1.39Å	0.00Å	Aromatic
C21	O1	sing	1.36Å	0.00Å
C22	C23	sing	1.39Å	0.00Å	Aromatic
C22	O2	sing	1.36Å	0.00Å
C23	C24	doub	1.38Å	0.00Å	Aromatic
C23	H23	sing	1.08Å	0.00Å
C24	H24	sing	1.08Å	0.00Å
O1	HO1	sing	0.97Å	0.00Å
O2	HO2	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	AS	C7	61.2°	109.5°
C1	AS	C13	61.2°	109.5°
C1	AS	C19	61.2°	109.5°
AS	C1	C2	119.1°	120.0°
AS	C1	C6	116.8°	120.0°
C7	AS	C13	0.0°	109.5°
C7	AS	C19	0.0°	109.5°
AS	C7	C8	90.0°	120.0°
AS	C7	C12	90.0°	120.0°
C13	AS	C19	0.0°	109.4°
AS	C13	C14	90.0°	120.0°
AS	C13	C18	90.0°	120.0°
AS	C19	C20	90.0°	119.9°
AS	C19	C24	90.0°	120.0°
C2	C1	C6	124.0°	120.0°
C1	C2	C3	114.8°	120.0°
C1	C2	HC2	122.6°	120.0°
C1	C6	C5	117.2°	120.0°
C1	C6	HC6	121.4°	120.1°
C3	C2	HC2	122.6°	120.0°
C2	C3	C4	125.1°	120.1°
C2	C3	HC3	117.5°	119.9°
C4	C3	HC3	117.5°	120.0°
C3	C4	C5	121.4°	120.0°
C3	C4	HC4	119.3°	120.0°
C5	C4	HC4	119.3°	120.0°
C4	C5	C6	117.5°	120.0°
C4	C5	HC5	121.3°	120.0°
C6	C5	HC5	121.3°	120.0°
C5	C6	HC6	121.4°	120.0°
C8	C7	C12	90.0°	120.0°
C7	C8	C9	90.0°	120.0°
C7	C8	HC8	90.0°	120.0°
C7	C12	C11	90.0°	120.0°
C7	C12	H12	90.0°	120.0°
C9	C8	HC8	90.0°	120.0°
C8	C9	C10	90.0°	120.0°
C8	C9	HC9	90.0°	120.1°
C10	C9	HC9	90.0°	119.9°
C9	C10	C11	90.0°	120.0°
C9	C10	H10	90.0°	120.0°
C11	C10	H10	90.0°	120.0°
C10	C11	C12	90.0°	120.0°
C10	C11	H11	90.0°	120.0°
C12	C11	H11	90.0°	120.0°
C11	C12	H12	90.0°	120.0°
C14	C13	C18	90.0°	120.0°
C13	C14	C15	90.0°	120.0°
C13	C14	H14	90.0°	120.0°
C13	C18	C17	90.0°	120.0°
C13	C18	H18	90.0°	120.0°
C15	C14	H14	90.0°	120.0°
C14	C15	C16	90.0°	120.0°
C14	C15	H15	90.0°	120.0°
C16	C15	H15	90.0°	120.0°
C15	C16	C17	90.0°	120.0°
C15	C16	H16	90.0°	120.0°
C17	C16	H16	90.0°	120.0°
C16	C17	C18	90.0°	120.0°
C16	C17	H17	90.0°	120.0°
C18	C17	H17	90.0°	120.0°
C17	C18	H18	90.0°	120.0°
C20	C19	C24	90.0°	120.1°
C19	C20	C21	90.0°	120.0°
C19	C20	H20	90.0°	120.0°
C19	C24	C23	90.0°	120.2°
C19	C24	H24	90.0°	119.9°
C21	C20	H20	90.0°	120.0°
C20	C21	C22	90.0°	119.8°
C20	C21	O1	90.0°	120.1°
C22	C21	O1	90.0°	120.1°
C21	C22	C23	90.0°	119.9°
C21	C22	O2	90.0°	120.1°
C21	O1	HO1	90.0°	114.0°
C23	C22	O2	90.0°	120.1°
C22	C23	C24	90.0°	120.0°
C22	C23	H23	90.0°	120.0°
C22	O2	HO2	90.0°	114.0°
C24	C23	H23	90.0°	120.0°
C23	C24	H24	90.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	AS	C7	C13	90.0°	120.0°
C1	AS	C7	C19	90.0°	120.0°
C1	AS	C13	C19	90.0°	120.0°
AS	C1	C2	C6	179.3°	179.8°
AS	C1	C2	C3	178.3°	180.0°
AS	C1	C2	HC2	1.7°	0.0°
AS	C1	C6	C5	179.7°	179.8°
AS	C1	C6	HC6	0.4°	0.1°
C1	AS	C7	C8	90.0°	122.8°
C1	AS	C7	C12	90.0°	56.9°
C1	AS	C13	C14	90.0°	98.6°
C1	AS	C13	C18	90.0°	81.1°
C1	AS	C19	C20	90.0°	81.3°
C1	AS	C19	C24	90.0°	99.0°
C7	AS	C13	C19	90.0°	120.0°
C7	AS	C1	C2	13.3°	90.0°
C7	AS	C1	C6	166.1°	89.7°
AS	C7	C8	C12	90.0°	179.7°
AS	C7	C8	C9	90.0°	180.0°
AS	C7	C8	HC8	90.0°	0.0°
AS	C7	C12	C11	90.0°	179.8°
AS	C7	C12	H12	90.0°	0.0°
C7	AS	C13	C14	90.0°	21.4°
C7	AS	C13	C18	90.0°	158.9°
C7	AS	C19	C20	90.0°	38.7°
C7	AS	C19	C24	90.0°	141.0°
C13	AS	C1	C2	13.3°	30.0°
C13	AS	C1	C6	166.1°	150.2°
C13	AS	C7	C8	90.0°	117.1°
C13	AS	C7	C12	90.0°	63.2°
AS	C13	C14	C18	90.0°	179.8°
AS	C13	C14	C15	90.0°	180.0°
AS	C13	C14	H14	90.0°	0.1°
AS	C13	C18	C17	90.0°	179.8°
AS	C13	C18	H18	90.0°	0.0°
C13	AS	C19	C20	90.0°	158.7°
C13	AS	C19	C24	90.0°	21.0°
C19	AS	C1	C2	13.3°	150.0°
C19	AS	C1	C6	166.1°	30.3°
C19	AS	C7	C8	90.0°	2.8°
C19	AS	C7	C12	90.0°	176.9°
C19	AS	C13	C14	90.0°	141.4°
C19	AS	C13	C18	90.0°	38.9°
AS	C19	C20	C24	90.0°	179.7°
AS	C19	C20	C21	90.0°	180.0°
AS	C19	C20	H20	90.0°	0.0°
AS	C19	C24	C23	90.0°	179.8°
AS	C19	C24	H24	90.0°	0.0°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C4	2.1°	0.0°
C1	C2	C3	HC3	177.9°	180.0°
C2	C1	C6	C5	0.4°	0.4°
C2	C1	C6	HC6	179.7°	179.7°
C6	C1	C2	C3	1.0°	0.2°
C6	C1	C2	HC2	179.0°	179.7°
C1	C6	C5	C4	0.7°	0.4°
C1	C6	C5	HC6	180.0°	179.9°
C1	C6	C5	HC5	179.3°	179.7°
C2	C3	C4	HC3	180.0°	179.9°
C2	C3	C4	C5	1.8°	0.1°
C2	C3	C4	HC4	178.2°	180.0°
HC2	C2	C3	C4	177.9°	180.0°
HC2	C2	C3	HC3	2.1°	0.1°
C3	C4	C5	HC4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C5	HC5	179.7°	180.0°
HC3	C3	C4	C5	178.2°	180.0°
HC3	C3	C4	HC4	1.8°	0.0°
C4	C5	C6	HC5	180.0°	179.9°
C4	C5	C6	HC6	179.3°	179.7°
HC4	C4	C5	C6	179.7°	179.9°
HC4	C4	C5	HC5	0.3°	0.1°
HC5	C5	C6	HC6	0.7°	0.2°
C7	C8	C9	HC8	90.0°	180.0°
C7	C8	C9	C10	90.0°	0.0°
C7	C8	C9	HC9	90.0°	180.0°
C8	C7	C12	C11	90.0°	0.5°
C8	C7	C12	H12	90.0°	179.7°
C12	C7	C8	C9	90.0°	0.3°
C12	C7	C8	HC8	90.0°	179.8°
C7	C12	C11	C10	90.0°	0.5°
C7	C12	C11	H12	90.0°	179.8°
C7	C12	C11	H11	90.0°	179.7°
C8	C9	C10	HC9	90.0°	180.0°
C8	C9	C10	C11	90.0°	0.0°
C8	C9	C10	H10	90.0°	180.0°
HC8	C8	C9	C10	90.0°	180.0°
HC8	C8	C9	HC9	90.0°	0.0°
C9	C10	C11	H10	90.0°	180.0°
C9	C10	C11	C12	90.0°	0.2°
C9	C10	C11	H11	90.0°	180.0°
HC9	C9	C10	C11	90.0°	180.0°
HC9	C9	C10	H10	90.0°	0.0°
C10	C11	C12	H11	90.0°	179.8°
C10	C11	C12	H12	90.0°	179.7°
H10	C10	C11	C12	90.0°	179.8°
H10	C10	C11	H11	90.0°	0.0°
H11	C11	C12	H12	90.0°	0.1°
C13	C14	C15	H14	90.0°	179.9°
C13	C14	C15	C16	90.0°	0.0°
C13	C14	C15	H15	90.0°	180.0°
C14	C13	C18	C17	90.0°	0.4°
C14	C13	C18	H18	90.0°	179.8°
C18	C13	C14	C15	90.0°	0.2°
C18	C13	C14	H14	90.0°	179.7°
C13	C18	C17	C16	90.0°	0.4°
C13	C18	C17	H18	90.0°	179.8°
C13	C18	C17	H17	90.0°	179.7°
C14	C15	C16	H15	90.0°	180.0°
C14	C15	C16	C17	90.0°	0.0°
C14	C15	C16	H16	90.0°	180.0°
H14	C14	C15	C16	90.0°	179.9°
H14	C14	C15	H15	90.0°	0.1°
C15	C16	C17	H16	90.0°	180.0°
C15	C16	C17	C18	90.0°	0.2°
C15	C16	C17	H17	90.0°	179.9°
H15	C15	C16	C17	90.0°	180.0°
H15	C15	C16	H16	90.0°	0.0°
C16	C17	C18	H17	90.0°	179.9°
C16	C17	C18	H18	90.0°	179.8°
H16	C16	C17	C18	90.0°	179.8°
H16	C16	C17	H17	90.0°	0.1°
H17	C17	C18	H18	90.0°	0.1°
C19	C20	C21	H20	90.0°	180.0°
C19	C20	C21	C22	90.0°	0.0°
C19	C20	C21	O1	90.0°	180.0°
C20	C19	C24	C23	90.0°	0.5°
C20	C19	C24	H24	90.0°	179.7°
C24	C19	C20	C21	90.0°	0.2°
C24	C19	C20	H20	90.0°	179.7°
C19	C24	C23	C22	90.0°	0.6°
C19	C24	C23	H24	90.0°	179.8°
C19	C24	C23	H23	90.0°	179.7°
C20	C21	C22	O1	90.0°	180.0°
C20	C21	C22	C23	90.0°	0.0°
C20	C21	C22	O2	90.0°	180.0°
C20	C21	O1	HO1	90.0°	90.0°
H20	C20	C21	C22	90.0°	180.0°
H20	C20	C21	O1	90.0°	0.0°
C21	C22	C23	O2	90.0°	179.9°
C21	C22	C23	C24	90.0°	0.3°
C21	C22	C23	H23	90.0°	180.0°
C22	C21	O1	HO1	90.0°	90.0°
C21	C22	O2	HO2	90.0°	90.0°
O1	C21	C22	C23	90.0°	180.0°
O1	C21	C22	O2	90.0°	0.0°
C22	C23	C24	H23	90.0°	179.7°
C22	C23	C24	H24	90.0°	179.7°
C23	C22	O2	HO2	90.0°	90.1°
O2	C22	C23	C24	90.0°	179.8°
O2	C22	C23	H23	90.0°	0.0°
H23	C23	C24	H24	90.0°	0.0°

Definition date:	2001-02-01
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	1HYZ