3A3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O24	C11	sing	1.34Å	1.27Å
O24	H24	sing	0.97Å	0.95Å
C11	O14	doub	1.21Å	1.27Å
C11	C19	sing	1.51Å	1.54Å
C19	O17	sing	1.43Å	1.48Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
O17	C15	sing	1.36Å	1.38Å
C15	C10	doub	1.39Å	1.41Å	Aromatic
C15	C22	sing	1.39Å	1.41Å	Aromatic
C10	C3	sing	1.39Å	1.39Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C22	C8	doub	1.38Å	1.38Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C8	C4	sing	1.39Å	1.38Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C4	C3	doub	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.48Å	1.38Å	Aromatic
C3	C1	sing	1.48Å	1.39Å
C1	N6	doub	1.30Å	1.34Å
C1	C2	sing	1.48Å	1.39Å
N6	O23	sing	1.42Å	1.38Å
O23	H23	sing	0.97Å	0.95Å
C2	C9	doub	1.39Å	1.38Å	Aromatic
C2	C5	sing	1.40Å	1.39Å	Aromatic
C9	C16	sing	1.39Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C5	C7	doub	1.39Å	1.40Å	Aromatic
C7	C21	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C21	C16	doub	1.39Å	1.41Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C16	O18	sing	1.36Å	1.36Å
O18	C20	sing	1.43Å	1.37Å
C20	C12	sing	1.51Å	1.55Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C12	O25	sing	1.34Å	1.29Å
C12	O13	doub	1.21Å	1.27Å
O25	H25	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	O24	H24	109.5°	120.0°
O24	C11	O14	126.0°	120.0°
O24	C11	C19	116.5°	120.0°
O14	C11	C19	117.5°	120.0°
C11	C19	O17	107.5°	109.5°
C11	C19	H191	110.6°	109.5°
C11	C19	H192	110.2°	109.5°
O17	C19	H191	110.6°	109.5°
O17	C19	H192	110.1°	109.4°
C19	O17	C15	113.1°	106.8°
H191	C19	H192	108.0°	109.5°
O17	C15	C10	120.2°	119.9°
O17	C15	C22	119.5°	119.9°
C10	C15	C22	120.3°	120.2°
C15	C10	C3	117.7°	119.9°
C15	C10	H10	121.2°	120.1°
C15	C22	C8	121.4°	120.4°
C15	C22	H22	119.3°	119.8°
C3	C10	H10	121.2°	120.1°
C10	C3	C4	121.0°	119.9°
C10	C3	C1	132.8°	132.3°
C8	C22	H22	119.3°	119.8°
C22	C8	C4	118.3°	120.0°
C22	C8	H8	120.9°	120.0°
C4	C8	H8	120.8°	120.0°
C8	C4	C3	121.3°	119.6°
C8	C4	C5	129.3°	131.7°
C3	C4	C5	109.3°	108.7°
C4	C3	C1	106.2°	107.8°
C4	C5	C2	107.6°	108.7°
C4	C5	C7	131.1°	131.7°
C3	C1	N6	125.3°	126.5°
C3	C1	C2	109.3°	107.0°
N6	C1	C2	125.3°	126.5°
C1	N6	O23	119.9°	120.0°
C1	C2	C9	132.5°	132.3°
C1	C2	C5	107.6°	107.8°
N6	O23	H23	109.5°	106.8°
C9	C2	C5	119.9°	119.9°
C2	C9	C16	119.7°	119.9°
C2	C9	H9	120.1°	120.1°
C2	C5	C7	121.2°	119.6°
C16	C9	H9	120.2°	120.1°
C9	C16	C21	120.9°	120.2°
C9	C16	O18	116.3°	119.9°
C5	C7	C21	118.9°	120.1°
C5	C7	H7	120.6°	120.0°
C21	C7	H7	120.5°	119.9°
C7	C21	C16	119.4°	120.4°
C7	C21	H21	120.3°	119.8°
C16	C21	H21	120.3°	119.8°
C21	C16	O18	122.8°	119.9°
C16	O18	C20	114.9°	106.8°
O18	C20	C12	118.2°	109.5°
O18	C20	H201	104.6°	109.5°
O18	C20	H202	106.7°	109.5°
C12	C20	H201	104.7°	109.5°
C12	C20	H202	106.7°	109.4°
C20	C12	O25	117.8°	120.0°
C20	C12	O13	115.1°	120.0°
H201	C20	H202	116.6°	109.5°
O25	C12	O13	127.2°	120.0°
C12	O25	H25	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O24	C11	O14	C19	179.3°	180.0°
O24	C11	C19	O17	27.7°	180.0°
O24	C11	C19	H191	148.5°	60.0°
O24	C11	C19	H192	92.3°	60.0°
H24	O24	C11	O14	0.0°	0.0°
H24	O24	C11	C19	179.3°	180.0°
O14	C11	C19	O17	151.7°	0.0°
O14	C11	C19	H191	30.9°	120.0°
O14	C11	C19	H192	88.4°	120.0°
C11	C19	O17	H191	120.8°	120.0°
C11	C19	O17	H192	120.0°	120.0°
C11	C19	H191	H192	120.6°	120.1°
C11	C19	O17	C15	152.0°	180.0°
O17	C19	H191	H192	120.5°	119.9°
C19	O17	C15	C10	151.5°	180.0°
C19	O17	C15	C22	28.5°	0.0°
H191	C19	O17	C15	31.2°	60.0°
H192	C19	O17	C15	88.0°	60.0°
O17	C15	C10	C22	180.0°	180.0°
O17	C15	C10	C3	178.8°	180.0°
O17	C15	C10	H10	1.1°	0.1°
O17	C15	C22	C8	179.8°	180.0°
O17	C15	C22	H22	0.2°	0.0°
C15	C10	C3	H10	180.0°	179.9°
C10	C15	C22	C8	0.2°	0.0°
C10	C15	C22	H22	179.8°	180.0°
C15	C10	C3	C4	0.8°	0.0°
C15	C10	C3	C1	179.0°	180.0°
C22	C15	C10	C3	1.1°	0.0°
C22	C15	C10	H10	178.9°	180.0°
C15	C22	C8	H22	180.0°	180.0°
C15	C22	C8	C4	1.2°	0.0°
C15	C22	C8	H8	178.8°	180.0°
C10	C3	C4	C8	0.6°	0.0°
C10	C3	C4	C1	178.7°	180.0°
C10	C3	C4	C5	178.5°	180.0°
C10	C3	C1	N6	2.0°	0.1°
C10	C3	C1	C2	178.3°	179.8°
H10	C10	C3	C4	179.3°	180.0°
H10	C10	C3	C1	1.0°	0.1°
C22	C8	C4	H8	180.0°	180.0°
C22	C8	C4	C3	1.6°	0.0°
C22	C8	C4	C5	179.0°	180.0°
H22	C22	C8	C4	178.8°	180.0°
H22	C22	C8	H8	1.2°	0.0°
C8	C4	C3	C5	177.9°	180.0°
C8	C4	C3	C1	178.0°	180.0°
C8	C4	C5	C2	177.8°	179.8°
C8	C4	C5	C7	1.7°	0.1°
H8	C8	C4	C3	178.4°	180.0°
H8	C8	C4	C5	1.0°	0.0°
C4	C3	C1	N6	176.4°	180.0°
C4	C3	C1	C2	0.2°	0.2°
C3	C4	C5	C2	0.1°	0.3°
C3	C4	C5	C7	179.3°	179.9°
C5	C4	C3	C1	0.2°	0.0°
C4	C5	C2	C1	0.0°	0.4°
C4	C5	C2	C9	178.4°	179.7°
C4	C5	C2	C7	179.5°	179.9°
C4	C5	C7	C21	179.5°	179.9°
C4	C5	C7	H7	0.6°	0.0°
C3	C1	N6	C2	175.7°	179.8°
C3	C1	N6	O23	178.4°	180.0°
C3	C1	C2	C9	178.0°	179.6°
C3	C1	C2	C5	0.1°	0.4°
C1	N6	O23	H23	57.9°	180.0°
N6	C1	C2	C9	1.7°	0.6°
N6	C1	C2	C5	176.4°	179.8°
C2	C1	N6	O23	2.7°	0.2°
C1	C2	C9	C5	177.9°	179.1°
C1	C2	C9	C16	179.1°	179.6°
C1	C2	C9	H9	0.9°	0.6°
C1	C2	C5	C7	179.5°	179.8°
C2	C9	C16	H9	180.0°	179.8°
C9	C2	C5	C7	1.2°	0.4°
C2	C9	C16	C21	0.1°	0.2°
C2	C9	C16	O18	180.0°	179.8°
C5	C2	C9	C16	1.2°	0.4°
C5	C2	C9	H9	178.8°	179.8°
C2	C5	C7	C21	0.1°	0.2°
C2	C5	C7	H7	180.0°	179.8°
C9	C16	C21	C7	1.1°	0.0°
C9	C16	C21	O18	179.8°	180.0°
C9	C16	C21	H21	178.9°	180.0°
C9	C16	O18	C20	177.8°	180.0°
H9	C9	C16	C21	179.9°	180.0°
H9	C9	C16	O18	0.0°	0.0°
C5	C7	C21	H7	180.0°	179.9°
C5	C7	C21	C16	1.1°	0.0°
C5	C7	C21	H21	178.9°	180.0°
C7	C21	C16	H21	180.0°	180.0°
C7	C21	C16	O18	178.7°	180.0°
H7	C7	C21	C16	178.9°	180.0°
H7	C7	C21	H21	1.1°	0.0°
C21	C16	O18	C20	2.0°	0.0°
H21	C21	C16	O18	1.2°	0.0°
C16	O18	C20	C12	178.7°	180.0°
C16	O18	C20	H201	62.8°	60.0°
C16	O18	C20	H202	61.3°	60.0°
O18	C20	C12	H201	115.9°	120.0°
O18	C20	C12	H202	120.0°	120.0°
O18	C20	H201	H202	117.5°	120.0°
O18	C20	C12	O25	0.9°	180.0°
O18	C20	C12	O13	178.9°	0.1°
C12	C20	H201	H202	117.5°	120.0°
C20	C12	O25	O13	179.8°	179.9°
C20	C12	O25	H25	179.8°	180.0°
H201	C20	C12	O25	115.0°	59.9°
H201	C20	C12	O13	65.2°	120.0°
H202	C20	C12	O25	120.9°	60.1°
H202	C20	C12	O13	58.9°	120.0°
O13	C12	O25	H25	0.0°	0.0°

Definition date:	2006-03-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2CGU