ABO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	O17	sing	1.43Å	1.51Å
C18	H181	sing	1.09Å	1.12Å
C18	H182	sing	1.09Å	1.12Å
C18	H183	sing	1.09Å	1.11Å
O17	C12	sing	1.36Å	1.40Å
C12	C11	doub	1.38Å	1.41Å	Aromatic
C12	C13	sing	1.39Å	1.40Å	Aromatic
C11	C10	sing	1.39Å	1.41Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C13	O16	sing	1.36Å	1.36Å
C13	C14	doub	1.39Å	1.40Å	Aromatic
O16	H16	sing	0.97Å	0.95Å
C14	C15	sing	1.38Å	1.41Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C10	doub	1.39Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C10	C8	sing	1.48Å	1.40Å	Aromatic
C8	C9	doub	1.39Å	1.42Å	Aromatic
C8	C7	sing	1.40Å	1.40Å	Aromatic
C9	C4	sing	1.39Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C7	C6	doub	1.36Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C6	C5	sing	1.40Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5	C4	doub	1.41Å	1.41Å	Aromatic
C5	C2	sing	1.47Å	1.42Å	Aromatic
C4	N3	sing	1.37Å	1.36Å	Aromatic
N3	N1	sing	1.40Å	1.26Å	Aromatic
N3	H3	sing	0.97Å	1.02Å
N1	C2	doub	1.31Å	1.37Å	Aromatic
C2	C19	sing	1.48Å	1.40Å	Aromatic
C19	N21	sing	1.37Å	1.36Å	Aromatic
C19	N20	doub	1.31Å	1.38Å	Aromatic
N21	C22	sing	1.38Å	1.36Å	Aromatic
N21	H21	sing	0.97Å	1.02Å
C22	C27	doub	1.39Å	1.38Å	Aromatic
C22	C23	sing	1.41Å	1.40Å	Aromatic
C27	C26	sing	1.38Å	1.42Å	Aromatic
C27	H27	sing	1.08Å	1.10Å
C26	C25	doub	1.39Å	1.42Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C25	C24	sing	1.38Å	1.44Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C24	C23	doub	1.40Å	1.40Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C23	N20	sing	1.36Å	1.34Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O17	C18	H181	118.6°	109.4°
O17	C18	H182	108.9°	109.4°
O17	C18	H183	108.9°	109.5°
C18	O17	C12	118.7°	106.8°
H181	C18	H182	108.9°	109.5°
H181	C18	H183	108.9°	109.5°
H182	C18	H183	101.2°	109.5°
O17	C12	C11	122.8°	120.0°
O17	C12	C13	118.5°	120.0°
C11	C12	C13	118.7°	120.0°
C12	C11	C10	121.2°	119.9°
C12	C11	H11	119.4°	120.1°
C12	C13	O16	119.3°	120.0°
C12	C13	C14	121.2°	120.1°
C10	C11	H11	119.4°	120.0°
C11	C10	C15	119.1°	119.8°
C11	C10	C8	119.9°	120.1°
O16	C13	C14	119.5°	119.9°
C13	O16	H16	119.3°	106.8°
C13	C14	C15	119.8°	120.1°
C13	C14	H14	120.1°	119.9°
C15	C14	H14	120.1°	120.0°
C14	C15	C10	120.1°	120.1°
C14	C15	H15	120.0°	120.0°
C10	C15	H15	120.0°	119.9°
C15	C10	C8	121.0°	120.1°
C10	C8	C9	118.7°	119.8°
C10	C8	C7	120.4°	119.9°
C9	C8	C7	120.9°	120.3°
C8	C9	C4	118.9°	119.6°
C8	C9	H9	120.5°	120.2°
C8	C7	C6	119.2°	120.5°
C8	C7	H7	120.4°	119.7°
C4	C9	H9	120.6°	120.2°
C9	C4	C5	120.6°	119.5°
C9	C4	N3	132.5°	133.5°
C6	C7	H7	120.4°	119.8°
C7	C6	C5	120.5°	120.0°
C7	C6	H6	119.8°	120.0°
C5	C6	H6	119.7°	120.0°
C6	C5	C4	120.0°	120.0°
C6	C5	C2	136.8°	133.7°
C4	C5	C2	103.2°	106.3°
C5	C4	N3	106.9°	106.9°
C5	C2	N1	108.4°	107.5°
C5	C2	C19	126.9°	126.2°
C4	N3	N1	112.8°	109.3°
C4	N3	H3	123.5°	125.3°
N1	N3	H3	123.6°	125.4°
N3	N1	C2	108.6°	109.9°
N1	C2	C19	124.4°	126.3°
C2	C19	N21	128.4°	125.1°
C2	C19	N20	121.9°	125.1°
N21	C19	N20	109.5°	109.8°
C19	N21	C22	106.3°	107.2°
C19	N21	H21	126.8°	126.4°
C19	N20	C23	108.1°	109.6°
C22	N21	H21	126.8°	126.4°
N21	C22	C27	131.9°	133.9°
N21	C22	C23	109.0°	106.2°
C27	C22	C23	119.1°	119.9°
C22	C27	C26	122.3°	119.9°
C22	C27	H27	118.8°	120.0°
C22	C23	C24	121.0°	119.4°
C22	C23	N20	107.1°	107.2°
C26	C27	H27	118.9°	120.1°
C27	C26	C25	118.7°	120.4°
C27	C26	H26	120.6°	119.8°
C25	C26	H26	120.6°	119.8°
C26	C25	C24	118.9°	120.5°
C26	C25	H25	120.6°	119.7°
C24	C25	H25	120.5°	119.8°
C25	C24	C23	119.9°	119.8°
C25	C24	H24	120.1°	120.1°
C23	C24	H24	120.1°	120.1°
C24	C23	N20	131.9°	133.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O17	C18	H181	H182	125.2°	119.9°
O17	C18	H181	H183	125.3°	120.0°
O17	C18	H182	H183	114.6°	120.0°
C18	O17	C12	C11	8.5°	0.0°
C18	O17	C12	C13	171.6°	179.7°
H181	C18	H182	H183	114.6°	120.1°
H181	C18	O17	C12	180.0°	180.0°
H182	C18	O17	C12	54.7°	60.0°
H183	C18	O17	C12	54.8°	60.0°
O17	C12	C11	C13	179.9°	179.8°
O17	C12	C11	C10	179.6°	180.0°
O17	C12	C11	H11	0.4°	0.0°
O17	C12	C13	O16	0.4°	0.3°
O17	C12	C13	C14	179.7°	179.7°
C12	C11	C10	H11	180.0°	180.0°
C11	C12	C13	O16	179.5°	179.9°
C11	C12	C13	C14	0.3°	0.5°
C12	C11	C10	C15	0.9°	0.0°
C12	C11	C10	C8	179.1°	180.0°
C13	C12	C11	C10	0.5°	0.2°
C13	C12	C11	H11	179.6°	179.8°
C12	C13	O16	C14	179.2°	179.4°
C12	C13	O16	H16	180.0°	90.6°
C12	C13	C14	C15	0.6°	0.6°
C12	C13	C14	H14	179.5°	179.7°
C11	C10	C15	C14	0.5°	0.0°
C11	C10	C15	C8	180.0°	180.0°
C11	C10	C15	H15	179.5°	180.0°
C11	C10	C8	C9	33.8°	140.3°
C11	C10	C8	C7	145.3°	40.0°
H11	C11	C10	C15	179.2°	180.0°
H11	C11	C10	C8	0.9°	0.0°
O16	C13	C14	C15	179.8°	180.0°
O16	C13	C14	H14	0.2°	0.3°
C14	C13	O16	H16	0.7°	90.0°
C13	C14	C15	H14	180.0°	179.8°
C13	C14	C15	C10	0.2°	0.3°
C13	C14	C15	H15	179.8°	179.8°
C14	C15	C10	H15	180.0°	179.9°
C14	C15	C10	C8	179.5°	180.0°
H14	C14	C15	C10	179.9°	179.9°
H14	C14	C15	H15	0.1°	0.0°
C15	C10	C8	C9	146.2°	39.7°
C15	C10	C8	C7	34.7°	140.0°
H15	C15	C10	C8	0.5°	0.0°
C10	C8	C9	C7	179.0°	179.7°
C10	C8	C9	C4	179.8°	179.7°
C10	C8	C9	H9	0.1°	0.2°
C10	C8	C7	C6	179.9°	180.0°
C10	C8	C7	H7	0.1°	0.1°
C8	C9	C4	H9	180.0°	179.5°
C9	C8	C7	C6	0.8°	0.3°
C9	C8	C7	H7	179.2°	179.7°
C8	C9	C4	C5	1.0°	0.6°
C8	C9	C4	N3	179.6°	179.9°
C7	C8	C9	C4	1.1°	0.6°
C7	C8	C9	H9	178.9°	180.0°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C5	0.4°	0.1°
C8	C7	C6	H6	179.6°	180.0°
C9	C4	C5	C6	0.6°	0.4°
C9	C4	C5	N3	179.6°	179.6°
C9	C4	C5	C2	179.2°	179.7°
C9	C4	N3	N1	178.6°	179.6°
C9	C4	N3	H3	1.4°	0.4°
H9	C9	C4	C5	179.0°	179.9°
H9	C9	C4	N3	0.4°	0.4°
C7	C6	C5	H6	180.0°	179.9°
C7	C6	C5	C4	0.3°	0.1°
C7	C6	C5	C2	178.3°	180.0°
H7	C7	C6	C5	179.6°	179.9°
H7	C7	C6	H6	0.4°	0.0°
C6	C5	C4	C2	178.6°	179.9°
C6	C5	C4	N3	179.9°	180.0°
C6	C5	C2	N1	179.0°	180.0°
C6	C5	C2	C19	5.6°	0.1°
H6	C6	C5	C4	179.7°	180.0°
H6	C6	C5	C2	1.7°	0.1°
C5	C4	N3	N1	0.9°	0.0°
C5	C4	N3	H3	179.1°	180.0°
C4	C5	C2	N1	2.8°	0.1°
C4	C5	C2	C19	176.2°	180.0°
C2	C5	C4	N3	1.2°	0.1°
C5	C2	N1	N3	3.5°	0.1°
C5	C2	N1	C19	173.6°	179.9°
C5	C2	C19	N21	11.4°	179.9°
C5	C2	C19	N20	163.9°	0.4°
C4	N3	N1	H3	180.0°	180.0°
C4	N3	N1	C2	2.7°	0.0°
N3	N1	C2	C19	177.1°	180.0°
H3	N3	N1	C2	177.3°	180.0°
N1	C2	C19	N21	176.2°	0.0°
N1	C2	C19	N20	8.5°	179.7°
C2	C19	N21	N20	175.7°	179.7°
C2	C19	N21	C22	177.1°	180.0°
C2	C19	N21	H21	2.9°	0.0°
C2	C19	N20	C23	176.9°	179.9°
C19	N21	C22	H21	180.0°	179.9°
C19	N21	C22	C27	179.0°	180.0°
C19	N21	C22	C23	1.4°	0.0°
N21	C19	N20	C23	0.8°	0.4°
N20	C19	N21	C22	1.4°	0.2°
N20	C19	N21	H21	178.6°	179.7°
C19	N20	C23	C22	0.1°	0.4°
C19	N20	C23	C24	178.6°	179.9°
N21	C22	C27	C23	179.5°	180.0°
N21	C22	C27	C26	178.9°	180.0°
N21	C22	C27	H27	1.1°	0.1°
N21	C22	C23	C24	179.7°	180.0°
N21	C22	C23	N20	1.0°	0.2°
H21	N21	C22	C27	1.0°	0.0°
H21	N21	C22	C23	178.6°	179.9°
C22	C27	C26	H27	180.0°	179.9°
C22	C27	C26	C25	1.2°	0.0°
C22	C27	C26	H26	178.8°	179.9°
C27	C22	C23	C24	0.7°	0.1°
C27	C22	C23	N20	179.4°	179.8°
C23	C22	C27	C26	0.6°	0.0°
C23	C22	C27	H27	179.4°	180.0°
C22	C23	C24	C25	1.4°	0.1°
C22	C23	C24	N20	178.3°	179.8°
C22	C23	C24	H24	178.7°	179.9°
C27	C26	C25	H26	180.0°	179.9°
C27	C26	C25	C24	0.5°	0.0°
C27	C26	C25	H25	179.5°	180.0°
H27	C27	C26	C25	178.8°	179.9°
H27	C27	C26	H26	1.3°	0.0°
C26	C25	C24	H25	180.0°	180.0°
C26	C25	C24	C23	0.7°	0.1°
C26	C25	C24	H24	179.3°	180.0°
H26	C26	C25	C24	179.4°	179.9°
H26	C26	C25	H25	0.6°	0.1°
C25	C24	C23	H24	180.0°	180.0°
C25	C24	C23	N20	179.7°	179.7°
H25	C25	C24	C23	179.3°	180.0°
H25	C25	C24	H24	0.7°	0.0°
H24	C24	C23	N20	0.3°	0.3°

Definition date:	2005-10-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2C3K