136

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.40Å	1.42Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C1	C7	sing	1.48Å	1.39Å
C2	CL2	sing	1.74Å	1.79Å
C2	C3	sing	1.38Å	1.40Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	sing	1.39Å	1.38Å	Aromatic
C4	N3	sing	1.40Å	1.31Å
C5	C6	doub	1.38Å	1.38Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	N1	sing	1.38Å	1.31Å
C7	N2	doub	1.30Å	1.30Å
N1	HH11	sing	0.97Å	1.00Å
N1	HH12	sing	0.97Å	1.00Å
N2	HH21	sing	0.97Å	1.00Å
N3	C8	sing	1.35Å	1.32Å
N3	HN3	sing	0.97Å	1.00Å
C8	O8	doub	1.22Å	1.23Å
C8	C9	sing	1.47Å	1.44Å
C9	C10	doub	1.40Å	1.42Å	Aromatic
C9	C14	sing	1.40Å	1.44Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C11	C21	sing	1.51Å	1.53Å
C11	C12	doub	1.39Å	1.37Å	Aromatic
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C21	H213	sing	1.09Å	1.10Å
C12	C13	sing	1.38Å	1.38Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C13	I13	sing	2.09Å	2.04Å
C13	C14	doub	1.39Å	1.41Å	Aromatic
C14	O14	sing	1.36Å	1.39Å
O14	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	117.4°	119.8°
C2	C1	C7	123.5°	120.1°
C1	C2	CL2	120.2°	120.0°
C1	C2	C3	121.5°	119.9°
C6	C1	C7	119.0°	120.1°
C1	C6	C5	121.8°	120.0°
C1	C6	H6	119.1°	120.0°
C1	C7	N1	119.8°	120.0°
C1	C7	N2	119.3°	120.0°
CL2	C2	C3	118.3°	120.0°
C2	C3	C4	117.7°	120.1°
C2	C3	H3	121.2°	120.0°
C4	C3	H3	121.1°	120.0°
C3	C4	C5	122.9°	120.1°
C3	C4	N3	121.0°	119.9°
C5	C4	N3	116.0°	119.9°
C4	C5	C6	118.7°	120.1°
C4	C5	H5	120.6°	120.0°
C4	N3	C8	124.2°	120.0°
C4	N3	HN3	117.9°	120.0°
C6	C5	H5	120.7°	120.0°
C5	C6	H6	119.1°	120.0°
N1	C7	N2	120.9°	120.0°
C7	N1	HH11	125.0°	120.0°
C7	N1	HH12	110.1°	120.0°
C7	N2	HH21	110.1°	120.0°
HH11	N1	HH12	124.9°	120.0°
C8	N3	HN3	117.9°	120.0°
N3	C8	O8	122.0°	120.0°
N3	C8	C9	114.0°	120.0°
O8	C8	C9	124.0°	120.0°
C8	C9	C10	119.1°	120.2°
C8	C9	C14	125.4°	120.2°
C10	C9	C14	115.5°	119.6°
C9	C10	C11	123.0°	119.9°
C9	C10	H10	118.5°	120.0°
C9	C14	C13	120.8°	119.7°
C9	C14	O14	122.9°	120.1°
C11	C10	H10	118.5°	120.1°
C10	C11	C21	123.6°	119.8°
C10	C11	C12	119.3°	120.4°
C21	C11	C12	117.1°	119.8°
C11	C21	H211	109.4°	109.4°
C11	C21	H212	109.5°	109.5°
C11	C21	H213	109.5°	109.4°
C11	C12	C13	121.1°	120.3°
C11	C12	H12	119.4°	119.9°
H211	C21	H212	109.5°	109.5°
H211	C21	H213	109.5°	109.5°
H212	C21	H213	109.5°	109.5°
C13	C12	H12	119.4°	119.8°
C12	C13	I13	116.6°	119.9°
C12	C13	C14	120.3°	120.1°
I13	C13	C14	123.1°	120.0°
C13	C14	O14	116.3°	120.2°
C14	O14	H14	109.5°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C7	177.0°	180.0°
C1	C2	CL2	C3	178.5°	179.7°
C1	C2	C3	C4	0.4°	0.5°
C1	C2	C3	H3	179.5°	180.0°
C2	C1	C6	C5	0.4°	0.1°
C2	C1	C6	H6	179.6°	179.9°
C2	C1	C7	N1	148.2°	180.0°
C2	C1	C7	N2	32.9°	0.0°
C6	C1	C2	CL2	177.8°	180.0°
C6	C1	C2	C3	0.7°	0.3°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	179.9°	180.0°
C6	C1	C7	N1	35.0°	0.0°
C6	C1	C7	N2	143.9°	179.9°
C7	C1	C2	CL2	5.4°	0.0°
C7	C1	C2	C3	176.2°	179.7°
C7	C1	C6	C5	176.6°	180.0°
C7	C1	C6	H6	3.4°	0.0°
C1	C7	N1	N2	178.9°	179.9°
C1	C7	N1	HH11	0.0°	180.0°
C1	C7	N1	HH12	180.0°	0.1°
C1	C7	N2	HH21	0.5°	180.0°
CL2	C2	C3	C4	178.0°	179.8°
CL2	C2	C3	H3	2.0°	0.3°
C2	C3	C4	H3	180.0°	179.5°
C2	C3	C4	C5	0.1°	0.5°
C2	C3	C4	N3	177.7°	179.7°
C3	C4	C5	N3	177.8°	179.8°
C3	C4	C5	C6	0.4°	0.3°
C3	C4	C5	H5	179.6°	179.8°
C3	C4	N3	C8	131.8°	33.7°
C3	C4	N3	HN3	48.2°	146.2°
H3	C3	C4	C5	179.9°	180.0°
H3	C3	C4	N3	2.3°	0.2°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	H6	179.9°	180.0°
C5	C4	N3	C8	50.3°	146.5°
C5	C4	N3	HN3	129.7°	33.5°
N3	C4	C5	C6	177.5°	180.0°
N3	C4	C5	H5	2.5°	0.0°
C4	N3	C8	HN3	180.0°	180.0°
C4	N3	C8	O8	1.4°	5.5°
C4	N3	C8	C9	179.1°	174.5°
H5	C5	C6	H6	0.1°	0.0°
C7	N1	HH11	HH12	180.0°	179.9°
N1	C7	N2	HH21	179.4°	0.1°
N2	C7	N1	HH11	178.9°	0.1°
N2	C7	N1	HH12	1.1°	180.0°
N3	C8	O8	C9	179.4°	180.0°
N3	C8	C9	C10	176.8°	0.2°
N3	C8	C9	C14	2.2°	180.0°
HN3	N3	C8	O8	178.6°	174.5°
HN3	N3	C8	C9	0.9°	5.5°
O8	C8	C9	C10	3.8°	179.8°
O8	C8	C9	C14	177.3°	0.0°
C8	C9	C10	C14	179.1°	179.8°
C8	C9	C10	C11	179.1°	179.7°
C8	C9	C10	H10	0.9°	0.1°
C8	C9	C14	C13	179.5°	180.0°
C8	C9	C14	O14	1.1°	0.0°
C9	C10	C11	H10	180.0°	179.6°
C9	C10	C11	C21	179.0°	179.8°
C9	C10	C11	C12	0.2°	0.5°
C10	C9	C14	C13	0.5°	0.2°
C10	C9	C14	O14	177.9°	179.8°
C14	C9	C10	C11	0.0°	0.5°
C14	C9	C10	H10	180.0°	180.0°
C9	C14	C13	C12	0.8°	0.1°
C9	C14	C13	I13	177.1°	180.0°
C9	C14	C13	O14	178.5°	179.9°
C9	C14	O14	H14	130.2°	89.9°
C10	C11	C21	C12	179.2°	179.7°
C10	C11	C21	H211	68.8°	90.3°
C10	C11	C21	H212	171.2°	29.7°
C10	C11	C21	H213	51.2°	149.7°
C10	C11	C12	C13	0.1°	0.3°
C10	C11	C12	H12	179.9°	179.8°
H10	C10	C11	C21	1.0°	0.2°
H10	C10	C11	C12	179.8°	179.9°
C11	C21	H211	H212	120.0°	120.0°
C11	C21	H211	H213	120.0°	120.0°
C11	C21	H212	H213	120.0°	120.0°
C21	C11	C12	C13	179.3°	180.0°
C21	C11	C12	H12	0.7°	0.0°
C12	C11	C21	H211	112.0°	90.0°
C12	C11	C21	H212	8.0°	150.0°
C12	C11	C21	H213	128.0°	30.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	I13	177.4°	180.0°
C11	C12	C13	C14	0.5°	0.0°
H211	C21	H212	H213	120.0°	120.1°
C12	C13	I13	C14	177.9°	180.0°
C12	C13	C14	O14	177.7°	180.0°
H12	C12	C13	I13	2.6°	0.0°
H12	C12	C13	C14	179.5°	180.0°
I13	C13	C14	O14	4.4°	0.0°
C13	C14	O14	H14	51.3°	90.0°

Definition date:	2001-05-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB