3AC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C11	sing	1.35Å	1.40Å
O11	C21	sing	1.36Å	1.43Å
C11	C12	doub	1.38Å	1.42Å	Aromatic
C11	C16	sing	1.41Å	1.44Å	Aromatic
C12	I12	sing	2.09Å	2.03Å
C12	C13	sing	1.40Å	1.40Å	Aromatic
C13	O13	doub	1.22Å	1.39Å
C13	N14	sing	1.35Å	1.36Å	Aromatic
N14	C15	sing	1.36Å	1.37Å	Aromatic
N14	H14	sing	0.97Å	1.02Å
C15	C51	sing	1.51Å	1.52Å
C15	C16	doub	1.35Å	1.43Å	Aromatic
C51	H511	sing	1.09Å	1.11Å
C51	H512	sing	1.09Å	1.12Å
C51	H513	sing	1.09Å	1.12Å
C16	C61	sing	1.51Å	1.56Å
C61	C62	sing	1.53Å	1.55Å
C61	H611	sing	1.09Å	1.11Å
C61	H612	sing	1.09Å	1.11Å
C62	H621	sing	1.09Å	1.11Å
C62	H622	sing	1.09Å	1.11Å
C62	H623	sing	1.09Å	1.12Å
C21	C22	doub	1.39Å	1.44Å	Aromatic
C21	C26	sing	1.38Å	1.42Å	Aromatic
C22	C23	sing	1.38Å	1.42Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	C24	doub	1.38Å	1.43Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C24	C25	sing	1.40Å	1.43Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C25	C26	doub	1.40Å	1.41Å	Aromatic
C25	C27	sing	1.47Å	1.53Å
C26	H26	sing	1.08Å	1.10Å
C27	C28	doub	1.35Å	1.49Å
C27	H27	sing	1.08Å	1.10Å
C28	C29	sing	1.43Å	1.45Å
C28	H28	sing	1.08Å	1.10Å
N29	C29	trip	1.14Å	1.17Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	O11	C21	122.1°	106.8°
O11	C11	C12	119.8°	120.5°
O11	C11	C16	120.7°	120.5°
O11	C21	C22	124.5°	120.0°
O11	C21	C26	116.7°	119.9°
C12	C11	C16	119.6°	119.0°
C11	C12	I12	121.4°	120.5°
C11	C12	C13	119.8°	119.1°
C11	C16	C15	117.3°	119.9°
C11	C16	C61	121.7°	120.1°
I12	C12	C13	118.7°	120.5°
C12	C13	O13	119.9°	119.9°
C12	C13	N14	120.3°	120.2°
O13	C13	N14	119.9°	119.9°
C13	N14	C15	122.6°	121.0°
C13	N14	H14	118.3°	119.5°
C15	N14	H14	119.1°	119.5°
N14	C15	C51	118.0°	119.5°
N14	C15	C16	120.5°	120.9°
C51	C15	C16	121.5°	119.6°
C15	C51	H511	118.0°	109.5°
C15	C51	H512	109.1°	109.5°
C15	C51	H513	109.2°	109.5°
C15	C16	C61	121.0°	120.0°
H511	C51	H512	109.1°	109.4°
H511	C51	H513	109.1°	109.5°
H512	C51	H513	100.9°	109.5°
C16	C61	C62	111.9°	109.5°
C16	C61	H611	111.3°	109.5°
C16	C61	H612	111.3°	109.5°
C62	C61	H611	111.4°	109.5°
C62	C61	H612	111.3°	109.4°
C61	C62	H621	111.8°	109.5°
C61	C62	H622	111.3°	109.4°
C61	C62	H623	111.3°	109.5°
H611	C61	H612	99.0°	109.5°
H621	C62	H622	111.4°	109.5°
H621	C62	H623	111.4°	109.5°
H622	C62	H623	99.1°	109.5°
C22	C21	C26	118.8°	120.0°
C21	C22	C23	120.4°	120.3°
C21	C22	H22	120.3°	119.8°
C21	C26	C25	121.4°	119.8°
C21	C26	H26	119.5°	120.1°
C23	C22	H22	119.3°	119.8°
C22	C23	C24	119.8°	120.2°
C22	C23	H23	119.9°	119.9°
C24	C23	H23	120.3°	119.9°
C23	C24	C25	119.9°	120.0°
C23	C24	H24	120.0°	120.1°
C25	C24	H24	120.1°	119.9°
C24	C25	C26	119.7°	119.7°
C24	C25	C27	121.0°	120.2°
C26	C25	C27	119.3°	120.1°
C25	C26	H26	119.1°	120.1°
C25	C27	C28	112.6°	119.9°
C25	C27	H27	124.7°	120.0°
C28	C27	H27	122.7°	120.1°
C27	C28	C29	119.0°	119.9°
C27	C28	H28	122.0°	120.1°
C29	C28	H28	119.0°	120.0°
C28	C29	N29	179.4°	180.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C11	C12	C16	180.0°	179.5°
O11	C11	C12	I12	0.6°	0.2°
O11	C11	C12	C13	179.9°	180.0°
O11	C11	C16	C15	179.6°	180.0°
O11	C11	C16	C61	0.0°	0.3°
C11	O11	C21	C22	0.5°	4.8°
C11	O11	C21	C26	178.8°	175.4°
C21	O11	C11	C12	100.9°	100.4°
C21	O11	C11	C16	79.1°	80.1°
O11	C21	C22	C26	179.3°	179.7°
O11	C21	C22	C23	179.3°	180.0°
O11	C21	C22	H22	0.7°	0.1°
O11	C21	C26	C25	179.2°	179.7°
O11	C21	C26	H26	0.8°	0.3°
C11	C12	I12	C13	179.3°	179.8°
C11	C12	C13	O13	179.8°	179.8°
C11	C12	C13	N14	0.0°	0.2°
C12	C11	C16	C15	0.4°	0.5°
C12	C11	C16	C61	180.0°	179.8°
C16	C11	C12	I12	179.5°	179.7°
C16	C11	C12	C13	0.1°	0.5°
C11	C16	C15	N14	0.7°	0.2°
C11	C16	C15	C51	179.6°	179.8°
C11	C16	C15	C61	179.6°	179.7°
C11	C16	C61	C62	65.6°	85.2°
C11	C16	C61	H611	59.7°	154.7°
C11	C16	C61	H612	169.1°	34.7°
I12	C12	C13	O13	0.8°	0.1°
I12	C12	C13	N14	179.4°	180.0°
C12	C13	O13	N14	179.8°	179.9°
C12	C13	N14	C15	0.3°	0.1°
C12	C13	N14	H14	179.7°	180.0°
O13	C13	N14	C15	179.9°	179.9°
O13	C13	N14	H14	0.1°	0.1°
C13	N14	C15	H14	180.0°	179.9°
C13	N14	C15	C51	179.7°	179.9°
C13	N14	C15	C16	0.6°	0.1°
N14	C15	C51	C16	179.7°	180.0°
N14	C15	C51	H511	180.0°	90.0°
N14	C15	C51	H512	54.7°	30.0°
N14	C15	C51	H513	54.7°	150.1°
N14	C15	C16	C61	179.8°	179.9°
H14	N14	C15	C51	0.3°	0.0°
H14	N14	C15	C16	179.4°	180.0°
C15	C51	H511	H512	125.3°	120.0°
C15	C51	H511	H513	125.3°	120.0°
C15	C51	H512	H513	114.9°	120.0°
C51	C15	C16	C61	0.1°	0.1°
C16	C15	C51	H511	0.3°	90.0°
C16	C15	C51	H512	125.0°	150.0°
C16	C15	C51	H513	125.6°	30.0°
C15	C16	C61	C62	113.9°	95.1°
C15	C16	C61	H611	120.8°	25.0°
C15	C16	C61	H612	11.3°	145.0°
H511	C51	H512	H513	114.8°	120.0°
C16	C61	C62	H611	125.2°	120.1°
C16	C61	C62	H612	125.3°	120.0°
C16	C61	H611	H612	117.2°	120.0°
C16	C61	C62	H621	180.0°	180.0°
C16	C61	C62	H622	54.8°	60.0°
C16	C61	C62	H623	54.8°	59.9°
C62	C61	H611	H612	117.2°	120.0°
C61	C62	H621	H622	125.2°	119.9°
C61	C62	H621	H623	125.2°	120.0°
C61	C62	H622	H623	117.2°	120.0°
H611	C61	C62	H621	54.8°	60.0°
H611	C61	C62	H622	180.0°	60.0°
H611	C61	C62	H623	70.5°	180.0°
H612	C61	C62	H621	54.7°	60.0°
H612	C61	C62	H622	70.5°	NaN°
H612	C61	C62	H623	180.0°	60.0°
H621	C62	H622	H623	117.3°	120.0°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	C24	0.3°	0.0°
C21	C22	C23	H23	179.7°	180.0°
C22	C21	C26	C25	0.1°	0.6°
C22	C21	C26	H26	179.9°	180.0°
C26	C21	C22	C23	0.1°	0.3°
C26	C21	C22	H22	179.9°	179.8°
C21	C26	C25	C24	0.1°	0.5°
C21	C26	C25	H26	180.0°	179.4°
C21	C26	C25	C27	179.9°	179.7°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	C25	0.3°	0.1°
C22	C23	C24	H24	179.7°	180.0°
H22	C22	C23	C24	179.7°	179.9°
H22	C22	C23	H23	0.3°	0.0°
C23	C24	C25	H24	180.0°	179.9°
C23	C24	C25	C26	0.1°	0.2°
C23	C24	C25	C27	179.7°	180.0°
H23	C23	C24	C25	179.7°	180.0°
H23	C23	C24	H24	0.3°	0.1°
C24	C25	C26	C27	179.8°	179.8°
C24	C25	C26	H26	179.9°	179.9°
C24	C25	C27	C28	89.0°	0.1°
C24	C25	C27	H27	91.0°	179.9°
H24	C24	C25	C26	179.9°	179.7°
H24	C24	C25	C27	0.3°	0.1°
C26	C25	C27	C28	91.2°	179.7°
C26	C25	C27	H27	88.9°	0.3°
C27	C25	C26	H26	0.1°	0.3°
C25	C27	C28	H27	180.0°	180.0°
C25	C27	C28	C29	153.6°	180.0°
C25	C27	C28	H28	26.4°	0.0°
C27	C28	C29	H28	180.0°	180.0°
C27	C28	C29	N29	147.6°	113.0°
H27	C27	C28	C29	26.4°	0.0°
H27	C27	C28	H28	153.7°	180.0°
H28	C28	C29	N29	32.4°	67.0°

Definition date:	2005-09-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2B5J