P26

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C22	doub	1.21Å	1.25Å
C22	O1	sing	1.35Å	1.26Å
C22	C19	sing	1.48Å	1.50Å
C19	C18	doub	1.40Å	1.39Å	Aromatic
C19	C20	sing	1.40Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.38Å	1.40Å	Aromatic
C20	C21	doub	1.38Å	1.39Å	Aromatic
C21	C16	sing	1.38Å	1.40Å	Aromatic
C16	C13	sing	1.51Å	1.51Å
C13	O4	sing	1.43Å	1.43Å
C13	O3	sing	1.44Å	1.43Å
C13	C10	sing	1.51Å	1.51Å
O4	C15	sing	1.44Å	1.42Å
C15	C14	sing	1.55Å	1.52Å
C14	O3	sing	1.45Å	1.43Å
C10	C9	doub	1.38Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C9	C8	sing	1.38Å	1.40Å	Aromatic
C8	C01	sing	1.51Å	1.50Å
C8	C7	doub	1.38Å	1.37Å	Aromatic
C01	C2	sing	1.53Å	1.53Å
C01	C1	sing	1.53Å	1.52Å
C01	C3	sing	1.54Å	1.53Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C12	C7	sing	1.38Å	1.40Å	Aromatic
C7	C02	sing	1.51Å	1.50Å
C02	C6	sing	1.53Å	1.52Å
C02	C5	sing	1.53Å	1.52Å
C02	C3	sing	1.54Å	1.53Å
O1	HO1	sing	0.97Å	0.95Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C9	H9	sing	1.08Å	1.08Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C6	H6B	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C22	O1	122.3°	120.0°
O2	C22	C19	119.4°	120.0°
O1	C22	C19	118.3°	120.0°
C22	O1	HO1	109.5°	117.0°
C22	C19	C18	119.6°	120.1°
C22	C19	C20	120.4°	120.1°
C18	C19	C20	120.1°	119.7°
C19	C18	C17	120.0°	119.8°
C19	C18	H18	120.0°	120.0°
C19	C20	C21	119.8°	119.8°
C19	C20	H20	120.1°	120.1°
C18	C17	C16	120.4°	120.2°
C17	C18	H18	120.0°	120.1°
C18	C17	H17	119.8°	119.9°
C17	C16	C21	119.4°	120.2°
C17	C16	C13	117.9°	119.9°
C16	C17	H17	119.8°	119.9°
C20	C21	C16	120.4°	120.2°
C21	C20	H20	120.1°	120.1°
C20	C21	H21	119.8°	119.9°
C21	C16	C13	122.7°	119.9°
C16	C21	H21	119.8°	119.9°
C16	C13	O4	105.9°	109.7°
C16	C13	O3	109.7°	109.6°
C16	C13	C10	116.3°	109.6°
O4	C13	O3	106.6°	108.8°
O4	C13	C10	107.0°	109.6°
C13	O4	C15	106.0°	107.3°
O3	C13	C10	110.7°	109.5°
C13	O3	C14	108.3°	104.8°
C13	C10	C9	121.1°	120.1°
C13	C10	C11	119.1°	120.0°
O4	C15	C14	102.8°	103.1°
O4	C15	H15	111.8°	110.7°
O4	C15	H15A	113.1°	110.7°
C15	C14	O3	104.2°	101.8°
C14	C15	H15	111.8°	110.7°
C14	C15	H15A	113.2°	110.7°
C15	C14	H14	111.3°	110.9°
C15	C14	H14A	112.4°	111.0°
O3	C14	H14	111.3°	111.0°
O3	C14	H14A	112.4°	111.0°
C9	C10	C11	119.8°	119.9°
C10	C9	C8	118.6°	120.3°
C10	C9	H9	120.7°	119.8°
C10	C11	C12	121.0°	120.0°
C10	C11	H11	119.5°	120.0°
C9	C8	C01	127.3°	130.4°
C9	C8	C7	121.0°	119.8°
C8	C9	H9	120.7°	119.9°
C01	C8	C7	111.7°	109.8°
C8	C01	C2	110.1°	110.3°
C8	C01	C1	111.1°	110.3°
C8	C01	C3	103.5°	105.2°
C8	C7	C12	121.5°	119.9°
C8	C7	C02	112.3°	109.7°
C2	C01	C1	110.9°	110.3°
C2	C01	C3	110.7°	110.3°
C01	C2	H2	109.5°	109.5°
C01	C2	H2A	109.4°	109.5°
C01	C2	H2B	109.5°	109.5°
C1	C01	C3	110.2°	110.4°
C01	C1	H1	109.5°	109.5°
C01	C1	H1A	109.4°	109.4°
C01	C1	H1B	109.5°	109.5°
C01	C3	C02	109.0°	102.4°
C01	C3	H3	109.6°	110.9°
C01	C3	H3A	109.7°	110.8°
C11	C12	C7	118.2°	120.2°
C12	C11	H11	119.5°	120.0°
C11	C12	H12	120.9°	119.9°
C12	C7	C02	126.2°	130.4°
C7	C12	H12	120.9°	119.9°
C7	C02	C6	110.2°	110.3°
C7	C02	C5	110.0°	110.3°
C7	C02	C3	103.5°	105.2°
C6	C02	C5	111.3°	110.3°
C6	C02	C3	111.5°	110.3°
C02	C6	H6	109.5°	109.5°
C02	C6	H6A	109.4°	109.5°
C02	C6	H6B	109.5°	109.4°
C5	C02	C3	110.2°	110.4°
C02	C5	H5	109.5°	109.5°
C02	C5	H5A	109.4°	109.5°
C02	C5	H5B	109.5°	109.5°
C02	C3	H3	109.6°	110.8°
C02	C3	H3A	109.8°	110.8°
H15	C15	H15A	104.4°	110.7°
H14	C14	H14A	105.4°	110.9°
H2	C2	H2A	109.5°	109.5°
H2	C2	H2B	109.5°	109.5°
H2A	C2	H2B	109.5°	109.4°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.5°	109.5°
H6	C6	H6A	109.5°	109.5°
H6	C6	H6B	109.4°	109.5°
H6A	C6	H6B	109.5°	109.5°
H5	C5	H5A	109.5°	109.5°
H5	C5	H5B	109.4°	109.5°
H5A	C5	H5B	109.5°	109.4°
H3	C3	H3A	109.1°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C22	O1	C19	178.2°	179.8°
O2	C22	C19	C18	151.3°	0.0°
O2	C22	C19	C20	30.0°	179.7°
O2	C22	O1	HO1	0.0°	0.1°
O1	C22	C19	C18	30.5°	179.7°
O1	C22	C19	C20	148.2°	0.5°
C22	C19	C18	C20	178.7°	179.7°
C22	C19	C18	C17	179.0°	180.0°
C22	C19	C20	C21	179.1°	179.9°
C19	C22	O1	HO1	178.2°	179.7°
C22	C19	C18	H18	1.0°	0.0°
C22	C19	C20	H20	0.9°	0.0°
C19	C18	C17	H18	180.0°	180.0°
C19	C18	C17	C16	0.2°	0.1°
C18	C19	C20	C21	0.4°	0.2°
C19	C18	C17	H17	179.8°	180.0°
C18	C19	C20	H20	179.6°	179.7°
C20	C19	C18	C17	0.3°	0.2°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C16	0.1°	0.1°
C20	C19	C18	H18	179.8°	179.7°
C19	C20	C21	H21	179.9°	180.0°
C18	C17	C16	H17	180.0°	180.0°
C18	C17	C16	C21	0.5°	0.4°
C18	C17	C16	C13	179.2°	180.0°
C17	C16	C21	C20	0.3°	0.4°
C17	C16	C21	C13	178.6°	179.7°
C17	C16	C13	O4	62.3°	149.3°
C17	C16	C13	O3	52.4°	29.9°
C17	C16	C13	C10	179.0°	90.3°
C16	C17	C18	H18	179.8°	180.0°
C17	C16	C21	H21	179.7°	179.7°
C20	C21	C16	H21	180.0°	179.9°
C20	C21	C16	C13	179.0°	179.9°
C21	C16	C13	O4	116.4°	30.4°
C21	C16	C13	O3	128.9°	149.8°
C21	C16	C13	C10	2.4°	90.0°
C21	C16	C17	H17	179.5°	179.7°
C16	C21	C20	H20	179.9°	180.0°
C16	C13	O4	O3	116.8°	119.9°
C16	C13	O4	C10	124.7°	120.4°
C16	C13	O3	C10	129.7°	120.3°
C16	C13	O4	C15	144.9°	119.2°
C16	C13	O3	C14	122.7°	95.6°
C16	C13	C10	C9	69.1°	90.0°
C16	C13	C10	C11	113.5°	90.3°
C13	C16	C17	H17	0.8°	0.0°
C13	C16	C21	H21	1.0°	0.1°
O4	C13	O3	C10	116.1°	119.8°
C13	O4	C15	C14	35.2°	21.4°
O4	C13	O3	C14	8.4°	24.3°
O4	C13	C10	C9	49.1°	149.6°
O4	C13	C10	C11	128.3°	30.1°
C13	O4	C15	H15	155.2°	139.8°
C13	O4	C15	H15A	87.3°	97.0°
O3	C13	O4	C15	28.1°	0.7°
C13	O3	C14	C15	12.9°	36.1°
O3	C13	C10	C9	164.9°	30.3°
O3	C13	C10	C11	12.5°	149.4°
C13	O3	C14	H14	107.1°	82.0°
C13	O3	C14	H14A	134.9°	154.2°
C10	C13	O4	C15	90.4°	120.4°
C10	C13	O3	C14	107.6°	144.1°
C13	C10	C9	C11	177.4°	179.7°
C13	C10	C9	C8	178.6°	180.0°
C13	C10	C11	C12	178.6°	180.0°
C13	C10	C9	H9	1.4°	0.1°
C13	C10	C11	H11	1.4°	0.0°
O4	C15	C14	H15	120.0°	118.4°
O4	C15	C14	H15A	122.4°	118.4°
O4	C15	C14	O3	29.5°	35.5°
O4	C15	H15	H15A	122.7°	123.1°
O4	C15	C14	H14	90.5°	82.6°
O4	C15	C14	H14A	151.5°	153.7°
C15	C14	O3	H14	120.0°	118.1°
C15	C14	O3	H14A	122.0°	118.1°
C14	C15	H15	H15A	122.7°	123.2°
C15	C14	H14	H14A	122.1°	123.8°
O3	C14	C15	H15	149.5°	153.9°
O3	C14	C15	H15A	92.9°	82.9°
O3	C14	H14	H14A	122.1°	123.9°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C01	179.2°	180.0°
C10	C9	C8	C7	0.7°	0.1°
C9	C10	C11	C12	1.2°	0.3°
C9	C10	C11	H11	178.8°	179.7°
C11	C10	C9	C8	1.2°	0.3°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C7	0.5°	0.0°
C11	C10	C9	H9	178.8°	179.8°
C10	C11	C12	H12	179.5°	180.0°
C9	C8	C01	C7	179.9°	179.9°
C9	C8	C01	C2	61.6°	78.2°
C9	C8	C01	C1	61.7°	43.8°
C9	C8	C01	C3	180.0°	162.8°
C9	C8	C7	C12	0.0°	0.2°
C9	C8	C7	C02	179.8°	180.0°
C8	C01	C2	C1	123.4°	122.0°
C8	C01	C2	C3	113.9°	115.8°
C8	C01	C1	C3	114.2°	115.8°
C01	C8	C7	C12	179.8°	179.8°
C01	C8	C7	C02	0.3°	0.0°
C8	C01	C3	C02	0.1°	26.4°
C01	C8	C9	H9	0.8°	0.1°
C8	C01	C2	H2	152.3°	53.4°
C8	C01	C2	H2A	87.6°	173.4°
C8	C01	C2	H2B	32.3°	66.7°
C8	C01	C1	H1	176.5°	61.5°
C8	C01	C1	H1A	63.5°	178.6°
C8	C01	C1	H1B	56.5°	58.6°
C8	C01	C3	H3	120.1°	91.8°
C8	C01	C3	H3A	120.1°	144.5°
C7	C8	C01	C2	118.3°	101.7°
C7	C8	C01	C1	118.4°	136.3°
C7	C8	C01	C3	0.1°	17.2°
C8	C7	C12	C11	0.1°	0.2°
C8	C7	C12	C02	179.8°	179.7°
C8	C7	C02	C6	119.6°	101.8°
C8	C7	C02	C5	117.3°	136.2°
C8	C7	C02	C3	0.3°	17.2°
C7	C8	C9	H9	179.3°	180.0°
C8	C7	C12	H12	179.9°	179.8°
C2	C01	C1	C3	122.9°	122.2°
C2	C01	C3	C02	118.1°	92.6°
C01	C2	H2	H2A	120.0°	120.0°
C01	C2	H2	H2B	120.0°	120.1°
C01	C2	H2A	H2B	120.0°	120.0°
C2	C01	C1	H1	53.7°	60.6°
C2	C01	C1	H1A	173.6°	59.4°
C2	C01	C1	H1B	66.3°	179.4°
C2	C01	C3	H3	121.9°	149.2°
C2	C01	C3	H3A	2.1°	25.6°
C1	C01	C3	C02	118.8°	145.3°
C1	C01	C2	H2	84.2°	175.4°
C1	C01	C2	H2A	35.8°	64.6°
C1	C01	C2	H2B	155.8°	55.4°
C01	C1	H1	H1A	120.0°	119.9°
C01	C1	H1	H1B	120.0°	120.0°
C01	C1	H1A	H1B	120.0°	119.9°
C1	C01	C3	H3	1.2°	27.1°
C1	C01	C3	H3A	121.0°	96.5°
C01	C3	C02	C7	0.2°	26.3°
C01	C3	C02	C6	118.7°	92.6°
C01	C3	C02	C5	117.3°	145.3°
C01	C3	C02	H3	120.0°	118.2°
C01	C3	C02	H3A	120.2°	118.2°
C3	C01	C2	H2	38.4°	62.4°
C3	C01	C2	H2A	158.5°	57.6°
C3	C01	C2	H2B	81.6°	177.6°
C3	C01	C1	H1	69.3°	177.3°
C3	C01	C1	H1A	50.7°	62.8°
C3	C01	C1	H1B	170.7°	57.2°
C01	C3	H3	H3A	120.2°	123.6°
C11	C12	C7	H12	180.0°	180.0°
C11	C12	C7	C02	179.9°	180.0°
C12	C7	C02	C6	60.5°	78.0°
C12	C7	C02	C5	62.5°	44.1°
C12	C7	C02	C3	179.8°	163.1°
C7	C12	C11	H11	179.5°	180.0°
C7	C02	C6	C5	122.3°	122.1°
C7	C02	C6	C3	114.3°	115.8°
C7	C02	C5	C3	113.4°	115.8°
C02	C7	C12	H12	0.1°	0.0°
C7	C02	C6	H6	45.1°	66.5°
C7	C02	C6	H6A	165.1°	173.4°
C7	C02	C6	H6B	74.9°	53.4°
C7	C02	C5	H5	14.4°	58.6°
C7	C02	C5	H5A	105.6°	178.6°
C7	C02	C5	H5B	134.3°	61.5°
C7	C02	C3	H3	120.3°	91.9°
C7	C02	C3	H3A	120.0°	144.6°
C6	C02	C5	C3	124.2°	122.1°
C02	C6	H6	H6A	120.0°	120.1°
C02	C6	H6	H6B	120.0°	119.9°
C02	C6	H6A	H6B	120.0°	119.9°
C6	C02	C5	H5	108.0°	179.3°
C6	C02	C5	H5A	132.0°	59.3°
C6	C02	C5	H5B	11.9°	60.6°
C6	C02	C3	H3	121.3°	149.1°
C6	C02	C3	H3A	1.6°	25.6°
C5	C02	C6	H6	77.2°	55.5°
C5	C02	C6	H6A	42.8°	64.6°
C5	C02	C6	H6B	162.9°	175.5°
C02	C5	H5	H5A	120.0°	120.0°
C02	C5	H5	H5B	120.0°	120.1°
C02	C5	H5A	H5B	120.0°	120.0°
C5	C02	C3	H3	2.8°	27.1°
C5	C02	C3	H3A	122.5°	96.5°
C3	C02	C6	H6	159.4°	177.7°
C3	C02	C6	H6A	80.6°	57.6°
C3	C02	C6	H6B	39.4°	62.4°
C3	C02	C5	H5	127.8°	57.2°
C3	C02	C5	H5A	7.8°	62.8°
C3	C02	C5	H5B	112.2°	177.3°
C02	C3	H3	H3A	120.2°	123.5°
H18	C18	C17	H17	0.2°	0.0°
H20	C20	C21	H21	0.1°	0.1°
H15	C15	C14	H14	29.5°	35.8°
H15	C15	C14	H14A	88.5°	87.9°
H15A	C15	C14	H14	147.1°	159.0°
H15A	C15	C14	H14A	29.1°	35.3°
H2	C2	H2A	H2B	120.0°	120.0°
H1	C1	H1A	H1B	120.0°	120.1°
H11	C11	C12	H12	0.5°	0.1°
H6	C6	H6A	H6B	120.0°	120.0°
H5	C5	H5A	H5B	120.0°	120.0°

Definition date:	2009-01-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	2ZXZ