ZZ6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C21	sing	1.74Å	1.80Å
C21	C20	sing	1.38Å	1.39Å	Aromatic
C21	C11	doub	1.40Å	1.48Å	Aromatic
C20	C19	doub	1.38Å	1.39Å	Aromatic
C19	CL1	sing	1.74Å	1.79Å
C19	C18	sing	1.39Å	1.39Å	Aromatic
C18	C17	doub	1.38Å	1.39Å	Aromatic
C17	C11	sing	1.40Å	1.39Å	Aromatic
C11	C2	sing	1.48Å	1.49Å	Aromatic
C2	N1	sing	1.32Å	1.35Å	Aromatic
C2	C6	doub	1.42Å	1.48Å	Aromatic
N1	C4	doub	1.33Å	1.36Å	Aromatic
C4	N10	sing	1.38Å	1.35Å
C4	N3	sing	1.32Å	1.36Å	Aromatic
N3	C5	doub	1.34Å	1.35Å	Aromatic
C5	S9	sing	1.76Å	1.68Å	Aromatic
C5	C6	sing	1.40Å	1.47Å	Aromatic
S9	C8	sing	1.76Å	1.75Å	Aromatic
C6	C7	sing	1.40Å	1.45Å	Aromatic
C7	C8	doub	1.34Å	1.41Å	Aromatic
C8	C12	sing	1.47Å	1.49Å
C12	O13	doub	1.22Å	1.22Å
C12	N14	sing	1.35Å	1.33Å
N14	C15	sing	1.46Å	1.45Å
C15	C16	sing	1.53Å	1.51Å
C20	H20	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
N10	H101	sing	0.97Å	1.00Å
N10	H102	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
N14	H14	sing	0.97Å	1.00Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C21	C20	120.5°	120.1°
CL2	C21	C11	120.5°	120.1°
C20	C21	C11	119.1°	119.8°
C21	C20	C19	120.0°	120.1°
C21	C20	H20	120.0°	119.9°
C21	C11	C17	118.9°	119.8°
C21	C11	C2	120.6°	120.1°
C20	C19	CL1	119.5°	119.9°
C20	C19	C18	120.9°	120.3°
C19	C20	H20	120.0°	119.9°
CL1	C19	C18	119.6°	119.8°
C19	C18	C17	121.3°	120.2°
C19	C18	H18	119.4°	120.0°
C18	C17	C11	119.9°	119.8°
C17	C18	H18	119.4°	119.9°
C18	C17	H17	120.1°	120.1°
C17	C11	C2	120.5°	120.1°
C11	C17	H17	120.0°	120.1°
C11	C2	N1	120.5°	120.5°
C11	C2	C6	120.6°	120.5°
N1	C2	C6	118.9°	119.0°
C2	N1	C4	122.7°	121.2°
C2	C6	C5	114.3°	117.4°
C2	C6	C7	132.5°	129.9°
N1	C4	N10	118.9°	119.0°
N1	C4	N3	122.2°	122.0°
N10	C4	N3	118.8°	119.0°
C4	N10	H101	109.5°	120.0°
C4	N10	H102	109.5°	120.0°
C4	N3	C5	119.5°	121.1°
N3	C5	S9	127.4°	131.3°
N3	C5	C6	122.4°	119.3°
S9	C5	C6	110.1°	109.5°
C5	S9	C8	94.1°	91.6°
C5	C6	C7	113.2°	112.7°
S9	C8	C7	112.8°	110.6°
S9	C8	C12	114.6°	124.7°
C6	C7	C8	109.7°	115.6°
C6	C7	H7	125.2°	122.2°
C7	C8	C12	132.6°	124.7°
C8	C7	H7	125.1°	122.2°
C8	C12	O13	119.4°	120.0°
C8	C12	N14	118.8°	120.0°
O13	C12	N14	121.8°	120.0°
C12	N14	C15	121.5°	120.0°
C12	N14	H14	119.2°	120.0°
N14	C15	C16	112.0°	109.5°
C15	N14	H14	119.2°	120.1°
N14	C15	H151	108.6°	109.5°
N14	C15	H152	108.1°	109.5°
C16	C15	H151	108.6°	109.5°
C16	C15	H152	108.0°	109.5°
C15	C16	H161	109.5°	109.5°
C15	C16	H162	109.5°	109.5°
C15	C16	H163	109.4°	109.5°
H101	N10	H102	109.4°	120.0°
H151	C15	H152	111.5°	109.5°
H161	C16	H162	109.5°	109.5°
H161	C16	H163	109.4°	109.4°
H162	C16	H163	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C21	C20	C11	179.9°	179.8°
CL2	C21	C20	C19	180.0°	180.0°
CL2	C21	C11	C17	180.0°	179.8°
CL2	C21	C11	C2	0.1°	0.0°
CL2	C21	C20	H20	0.0°	0.0°
C21	C20	C19	H20	180.0°	180.0°
C21	C20	C19	CL1	180.0°	180.0°
C21	C20	C19	C18	0.0°	0.0°
C20	C21	C11	C17	0.1°	0.5°
C20	C21	C11	C2	180.0°	179.7°
C11	C21	C20	C19	0.1°	0.2°
C21	C11	C17	C18	0.1°	0.5°
C21	C11	C17	C2	179.9°	179.8°
C21	C11	C2	N1	56.2°	48.7°
C21	C11	C2	C6	123.8°	131.5°
C11	C21	C20	H20	179.9°	179.7°
C21	C11	C17	H17	179.9°	179.8°
C20	C19	CL1	C18	180.0°	180.0°
C20	C19	C18	C17	0.0°	0.1°
C20	C19	C18	H18	180.0°	180.0°
CL1	C19	C18	C17	180.0°	179.9°
CL1	C19	C20	H20	0.0°	0.0°
CL1	C19	C18	H18	0.0°	0.0°
C19	C18	C17	H18	180.0°	179.9°
C19	C18	C17	C11	0.0°	0.3°
C18	C19	C20	H20	180.0°	180.0°
C19	C18	C17	H17	180.0°	180.0°
C18	C17	C11	H17	180.0°	179.7°
C18	C17	C11	C2	180.0°	179.7°
C17	C11	C2	N1	123.9°	131.1°
C17	C11	C2	C6	56.2°	48.7°
C11	C17	C18	H18	179.9°	179.8°
C11	C2	N1	C6	180.0°	179.8°
C11	C2	N1	C4	180.0°	180.0°
C11	C2	C6	C5	180.0°	179.8°
C11	C2	C6	C7	0.0°	0.0°
C2	C11	C17	H17	0.0°	0.0°
C2	N1	C4	N10	180.0°	180.0°
C2	N1	C4	N3	0.0°	0.0°
N1	C2	C6	C5	0.0°	0.5°
N1	C2	C6	C7	180.0°	179.8°
C6	C2	N1	C4	0.0°	0.2°
C2	C6	C5	N3	0.0°	0.5°
C2	C6	C5	S9	180.0°	179.8°
C2	C6	C5	C7	180.0°	179.8°
C2	C6	C7	C8	180.0°	179.3°
C2	C6	C7	H7	0.0°	0.0°
N1	C4	N10	N3	180.0°	180.0°
N1	C4	N3	C5	0.0°	0.0°
N1	C4	N10	H101	155.0°	0.1°
N1	C4	N10	H102	35.1°	180.0°
N10	C4	N3	C5	180.0°	180.0°
C4	N10	H101	H102	120.0°	179.9°
C4	N3	C5	S9	180.0°	179.9°
C4	N3	C5	C6	0.0°	0.2°
N3	C4	N10	H101	25.0°	180.0°
N3	C4	N10	H102	144.9°	0.0°
N3	C5	S9	C6	180.0°	179.7°
N3	C5	S9	C8	180.0°	180.0°
N3	C5	C6	C7	180.0°	179.8°
S9	C5	C6	C7	0.0°	0.0°
C5	S9	C8	C7	0.0°	0.5°
C5	S9	C8	C12	179.9°	180.0°
C6	C5	S9	C8	0.0°	0.2°
C5	C6	C7	C8	0.0°	0.4°
C5	C6	C7	H7	179.9°	179.8°
S9	C8	C7	C6	0.0°	0.6°
S9	C8	C7	C12	179.9°	179.5°
S9	C8	C12	O13	171.9°	180.0°
S9	C8	C12	N14	8.0°	0.0°
S9	C8	C7	H7	179.9°	180.0°
C6	C7	C8	H7	180.0°	179.4°
C6	C7	C8	C12	179.9°	179.9°
C7	C8	C12	O13	8.2°	0.6°
C7	C8	C12	N14	171.9°	179.5°
C8	C12	O13	N14	179.9°	180.0°
C8	C12	N14	C15	172.4°	180.0°
C12	C8	C7	H7	0.0°	0.5°
C8	C12	N14	H14	7.5°	0.0°
O13	C12	N14	C15	7.5°	0.0°
O13	C12	N14	H14	172.5°	180.0°
C12	N14	C15	H14	180.0°	180.0°
C12	N14	C15	C16	112.6°	180.0°
C12	N14	C15	H151	127.4°	60.0°
C12	N14	C15	H152	6.3°	60.0°
N14	C15	C16	H151	120.0°	120.0°
N14	C15	C16	H152	118.9°	120.0°
N14	C15	H151	H152	119.0°	120.0°
N14	C15	C16	H161	167.9°	180.0°
N14	C15	C16	H162	72.0°	60.0°
N14	C15	C16	H163	48.0°	60.0°
C16	C15	N14	H14	67.4°	0.0°
C16	C15	H151	H152	118.9°	120.0°
C15	C16	H161	H162	120.0°	120.0°
C15	C16	H161	H163	120.0°	120.0°
C15	C16	H162	H163	120.0°	120.0°
H18	C18	C17	H17	0.1°	0.1°
H14	N14	C15	H151	52.6°	120.0°
H14	N14	C15	H152	173.7°	120.0°
H151	C15	C16	H161	47.9°	60.0°
H151	C15	C16	H162	168.0°	180.0°
H151	C15	C16	H163	72.0°	60.0°
H152	C15	C16	H161	73.1°	60.0°
H152	C15	C16	H162	46.9°	60.0°
H152	C15	C16	H163	166.9°	180.0°
H161	C16	H162	H163	120.0°	120.0°

Definition date:	2009-05-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WI6