ZZY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O11	C10	doub	1.22Å	1.19Å
C10	N12	sing	1.35Å	1.34Å
C10	C5	sing	1.48Å	1.45Å
C5	C3	sing	1.40Å	1.36Å	Aromatic
C5	C6	doub	1.40Å	1.37Å	Aromatic
C3	C1	doub	1.39Å	1.38Å	Aromatic
C1	C2	sing	1.41Å	1.36Å	Aromatic
C1	N9	sing	1.38Å	1.30Å	Aromatic
C6	N4	sing	1.31Å	1.36Å	Aromatic
N4	C2	doub	1.33Å	1.33Å	Aromatic
C2	C8	sing	1.42Å	1.33Å	Aromatic
C8	C7	doub	1.34Å	1.35Å	Aromatic
C7	N9	sing	1.37Å	1.32Å	Aromatic
N9	S13	sing	1.66Å	1.64Å
S13	O16	doub	1.42Å	1.26Å
S13	O15	doub	1.42Å	1.31Å
S13	C14	sing	1.76Å	1.75Å
C14	C21	sing	1.38Å	1.44Å	Aromatic
C14	C20	doub	1.38Å	1.38Å	Aromatic
C21	N22	sing	1.48Å	1.46Å
C21	C19	doub	1.38Å	1.39Å	Aromatic
N22	O23	sing	1.22Å	1.25Å
N22	O24	doub	1.22Å	1.18Å
C20	C18	sing	1.38Å	1.37Å	Aromatic
C18	C17	doub	1.38Å	1.37Å	Aromatic
C17	C19	sing	1.38Å	1.35Å	Aromatic
N12	H121	sing	0.97Å	1.00Å
N12	H122	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C10	N12	122.2°	120.0°
O11	C10	C5	125.6°	120.0°
N12	C10	C5	112.2°	120.0°
C10	N12	H121	113.2°	120.0°
C10	N12	H122	123.4°	120.0°
C10	C5	C3	117.8°	120.3°
C10	C5	C6	123.4°	120.4°
C3	C5	C6	118.8°	119.3°
C5	C3	C1	119.8°	118.1°
C5	C3	H3	120.1°	120.9°
C5	C6	N4	120.5°	121.1°
C5	C6	H6	119.8°	119.4°
C3	C1	C2	119.9°	119.3°
C3	C1	N9	130.0°	133.5°
C1	C3	H3	120.1°	120.9°
C2	C1	N9	110.1°	107.1°
C1	C2	N4	120.6°	120.5°
C1	C2	C8	109.2°	106.4°
C1	N9	C7	104.3°	108.8°
C1	N9	S13	130.2°	125.6°
C6	N4	C2	120.5°	121.7°
N4	C6	H6	119.8°	119.4°
N4	C2	C8	130.2°	133.1°
C2	C8	C7	102.3°	107.9°
C2	C8	H8	128.9°	126.1°
C8	C7	N9	114.1°	109.7°
C7	C8	H8	128.9°	126.0°
C8	C7	H7	123.0°	125.1°
C7	N9	S13	125.5°	125.6°
N9	C7	H7	123.0°	125.2°
N9	S13	O16	115.5°	106.4°
N9	S13	O15	110.8°	106.4°
N9	S13	C14	112.8°	107.2°
O16	S13	O15	105.4°	123.2°
O16	S13	C14	105.4°	106.4°
O15	S13	C14	106.3°	106.4°
S13	C14	C21	128.5°	120.0°
S13	C14	C20	114.8°	120.0°
C21	C14	C20	116.7°	120.0°
C14	C21	N22	127.3°	120.0°
C14	C21	C19	119.9°	120.0°
C14	C20	C18	121.4°	120.0°
C14	C20	H20	119.3°	120.0°
N22	C21	C19	112.8°	120.0°
C21	N22	O23	120.6°	120.0°
C21	N22	O24	124.9°	120.0°
C21	C19	C17	120.0°	120.0°
C21	C19	H19	120.0°	120.0°
O23	N22	O24	114.4°	119.9°
C20	C18	C17	120.7°	120.1°
C18	C20	H20	119.3°	120.1°
C20	C18	H18	119.6°	120.0°
C18	C17	C19	120.7°	120.0°
C17	C18	H18	119.7°	119.9°
C18	C17	H17	119.7°	120.1°
C17	C19	H19	120.0°	120.0°
C19	C17	H17	119.7°	120.0°
H121	N12	H122	123.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C10	N12	C5	179.7°	179.7°
O11	C10	C5	C3	179.9°	0.0°
O11	C10	C5	C6	0.8°	179.7°
O11	C10	N12	H121	180.0°	0.1°
O11	C10	N12	H122	0.0°	180.0°
N12	C10	C5	C3	0.2°	179.7°
N12	C10	C5	C6	179.5°	0.6°
C10	N12	H121	H122	180.0°	179.9°
C10	C5	C3	C6	179.4°	179.7°
C10	C5	C3	C1	179.0°	179.9°
C10	C5	C6	N4	179.0°	180.0°
C5	C10	N12	H121	0.3°	179.7°
C5	C10	N12	H122	179.7°	0.2°
C10	C5	C3	H3	0.9°	0.0°
C10	C5	C6	H6	1.0°	0.0°
C5	C3	C1	H3	180.0°	180.0°
C5	C3	C1	C2	0.2°	0.0°
C5	C3	C1	N9	179.8°	179.9°
C3	C5	C6	N4	0.3°	0.3°
C3	C5	C6	H6	179.7°	179.7°
C6	C5	C3	C1	0.3°	0.2°
C5	C6	N4	H6	180.0°	180.0°
C5	C6	N4	C2	0.2°	0.0°
C6	C5	C3	H3	179.7°	179.7°
C3	C1	C2	N9	179.6°	179.9°
C3	C1	C2	N4	0.1°	0.3°
C3	C1	C2	C8	179.0°	180.0°
C3	C1	N9	C7	179.8°	180.0°
C3	C1	N9	S13	0.2°	0.1°
C1	C2	N4	C6	0.1°	0.3°
C1	C2	N4	C8	178.9°	179.6°
C1	C2	C8	C7	1.2°	0.0°
C2	C1	N9	C7	0.2°	0.1°
C2	C1	N9	S13	179.4°	180.0°
C2	C1	C3	H3	179.8°	180.0°
C1	C2	C8	H8	178.8°	179.9°
N9	C1	C2	N4	179.8°	179.8°
N9	C1	C2	C8	0.7°	0.0°
C1	N9	C7	C8	1.1°	0.1°
C1	N9	C7	S13	179.7°	179.9°
C1	N9	S13	O16	142.7°	48.5°
C1	N9	S13	O15	22.9°	178.6°
C1	N9	S13	C14	96.1°	65.1°
N9	C1	C3	H3	0.2°	0.1°
C1	N9	C7	H7	179.0°	180.0°
C6	N4	C2	C8	178.8°	180.0°
N4	C2	C8	C7	179.8°	179.6°
C2	N4	C6	H6	179.7°	180.0°
N4	C2	C8	H8	0.2°	0.3°
C2	C8	C7	H8	180.0°	179.9°
C2	C8	C7	N9	1.4°	0.1°
C2	C8	C7	H7	178.6°	180.0°
C8	C7	N9	H7	180.0°	179.9°
C8	C7	N9	S13	178.6°	180.0°
C7	N9	S13	O16	37.8°	131.4°
C7	N9	S13	O15	157.5°	1.5°
C7	N9	S13	C14	83.5°	115.1°
N9	C7	C8	H8	178.6°	180.0°
N9	S13	O16	O15	122.7°	123.0°
N9	S13	O16	C14	125.2°	114.1°
N9	S13	O15	C14	122.8°	114.1°
N9	S13	C14	C21	82.4°	66.1°
N9	S13	C14	C20	97.5°	113.6°
S13	N9	C7	H7	1.4°	0.1°
O16	S13	O15	C14	111.6°	122.9°
O16	S13	C14	C21	44.4°	179.6°
O16	S13	C14	C20	135.7°	0.1°
O15	S13	C14	C21	156.0°	47.5°
O15	S13	C14	C20	24.1°	132.8°
S13	C14	C21	C20	179.9°	179.7°
S13	C14	C21	N22	2.1°	0.0°
S13	C14	C21	C19	177.1°	180.0°
S13	C14	C20	C18	178.8°	180.0°
S13	C14	C20	H20	1.2°	0.0°
C14	C21	N22	C19	179.2°	180.0°
C14	C21	N22	O23	40.3°	173.4°
C14	C21	N22	O24	139.2°	6.6°
C21	C14	C20	C18	1.1°	0.3°
C14	C21	C19	C17	8.2°	0.1°
C21	C14	C20	H20	178.9°	179.7°
C14	C21	C19	H19	171.8°	180.0°
C20	C14	C21	N22	177.8°	179.7°
C20	C14	C21	C19	3.0°	0.3°
C14	C20	C18	H20	180.0°	179.9°
C14	C20	C18	C17	0.3°	0.1°
C14	C20	C18	H18	179.8°	180.0°
C21	N22	O23	O24	179.6°	180.0°
N22	C21	C19	C17	172.5°	179.9°
N22	C21	C19	H19	7.5°	0.0°
C19	C21	N22	O23	140.5°	6.6°
C19	C21	N22	O24	40.0°	173.4°
C21	C19	C17	C18	9.2°	0.4°
C21	C19	C17	H19	180.0°	179.9°
C21	C19	C17	H17	170.8°	180.0°
C20	C18	C17	H18	180.0°	179.9°
C20	C18	C17	C19	5.0°	0.4°
C20	C18	C17	H17	175.0°	180.0°
C18	C17	C19	H17	180.0°	179.5°
C17	C18	C20	H20	179.7°	180.0°
C18	C17	C19	H19	170.8°	179.7°
C19	C17	C18	H18	174.9°	179.7°
H8	C8	C7	H7	1.4°	0.1°
H20	C20	C18	H18	0.3°	0.1°
H19	C19	C17	H17	9.2°	0.1°
H18	C18	C17	H17	5.0°	0.1°

Definition date:	2009-03-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WD1