ZZF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.48Å
C2	C3	sing	1.38Å	1.38Å	Aromatic
C2	N7	doub	1.32Å	1.34Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.37Å	Aromatic
C5	C6	doub	1.39Å	1.38Å	Aromatic
C5	O9	sing	1.36Å	1.38Å
C6	N7	sing	1.32Å	1.34Å	Aromatic
C6	C8	sing	1.51Å	1.50Å
O9	C10	sing	1.36Å	1.39Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C10	C15	sing	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C12	N13	doub	1.32Å	1.34Å	Aromatic
N13	C14	sing	1.33Å	1.34Å	Aromatic
C14	C15	doub	1.39Å	1.38Å	Aromatic
C14	N16	sing	1.39Å	1.38Å
N16	C17	sing	1.40Å	1.41Å
C17	C18	sing	1.39Å	1.38Å	Aromatic
C17	C22	doub	1.39Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C19	C20	sing	1.38Å	1.38Å	Aromatic
C20	C21	doub	1.38Å	1.37Å	Aromatic
C20	S23	sing	1.76Å	1.79Å
C21	C22	sing	1.38Å	1.38Å	Aromatic
S23	O24	doub	1.42Å	1.45Å
S23	O25	doub	1.42Å	1.45Å
S23	N26	sing	1.66Å	1.45Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C8	H81C	sing	1.09Å	1.10Å
C8	H82C	sing	1.09Å	1.10Å
C8	H83C	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
N16	H16	sing	0.97Å	1.00Å
C18	H18	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
N26	H261	sing	0.97Å	1.00Å
N26	H262	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.1°	119.5°
C1	C2	N7	118.1°	119.6°
C2	C1	H11C	109.5°	109.5°
C2	C1	H12C	109.5°	109.4°
C2	C1	H13C	109.4°	109.5°
C3	C2	N7	121.8°	120.9°
C2	C3	C4	119.1°	119.2°
C2	C3	H3	120.4°	120.4°
C2	N7	C6	119.5°	121.8°
C3	C4	C5	118.7°	118.4°
C4	C3	H3	120.5°	120.4°
C3	C4	H4	120.6°	120.8°
C4	C5	C6	119.8°	119.0°
C4	C5	O9	119.8°	120.5°
C5	C4	H4	120.6°	120.8°
C6	C5	O9	120.4°	120.5°
C5	C6	N7	121.1°	120.7°
C5	C6	C8	120.6°	119.6°
C5	O9	C10	115.6°	118.0°
N7	C6	C8	118.3°	119.6°
C6	C8	H81C	109.5°	109.5°
C6	C8	H82C	109.5°	109.5°
C6	C8	H83C	109.4°	109.5°
O9	C10	C11	122.9°	120.8°
O9	C10	C15	117.6°	120.9°
C11	C10	C15	119.6°	118.3°
C10	C11	C12	117.6°	119.3°
C10	C11	H11	121.2°	120.4°
C10	C15	C14	118.8°	119.1°
C10	C15	H15	120.6°	120.4°
C11	C12	N13	124.3°	120.9°
C12	C11	H11	121.2°	120.3°
C11	C12	H12	117.8°	119.5°
C12	N13	C14	116.9°	121.8°
N13	C12	H12	117.9°	119.6°
N13	C14	C15	122.9°	120.6°
N13	C14	N16	115.2°	119.7°
C15	C14	N16	122.0°	119.7°
C14	C15	H15	120.6°	120.5°
C14	N16	C17	129.2°	120.0°
C14	N16	H16	115.4°	120.0°
N16	C17	C18	117.9°	120.0°
N16	C17	C22	123.2°	120.1°
C17	N16	H16	115.4°	120.0°
C18	C17	C22	118.8°	119.9°
C17	C18	C19	120.4°	119.9°
C17	C18	H18	119.8°	120.1°
C17	C22	C21	121.2°	119.9°
C17	C22	H22	119.4°	120.1°
C18	C19	C20	120.0°	120.1°
C19	C18	H18	119.8°	120.1°
C18	C19	H19	120.0°	120.0°
C19	C20	C21	120.5°	120.2°
C19	C20	S23	118.3°	119.9°
C20	C19	H19	120.0°	119.9°
C21	C20	S23	121.2°	119.9°
C20	C21	C22	119.1°	120.1°
C20	C21	H21	120.5°	120.0°
C20	S23	O24	107.6°	106.4°
C20	S23	O25	100.7°	106.4°
C20	S23	N26	109.2°	107.2°
C21	C22	H22	119.4°	120.0°
C22	C21	H21	120.4°	120.0°
O24	S23	O25	124.1°	123.2°
O24	S23	N26	107.0°	106.4°
O25	S23	N26	107.5°	106.4°
S23	N26	H261	109.5°	120.0°
S23	N26	H262	109.5°	120.0°
H11C	C1	H12C	109.5°	109.4°
H11C	C1	H13C	109.4°	109.5°
H12C	C1	H13C	109.5°	109.4°
H81C	C8	H82C	109.5°	109.5°
H81C	C8	H83C	109.4°	109.4°
H82C	C8	H83C	109.5°	109.5°
H261	N26	H262	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N7	179.9°	179.7°
C1	C2	C3	C4	179.8°	180.0°
C1	C2	N7	C6	179.8°	179.7°
C2	C1	H11C	H12C	120.0°	119.9°
C2	C1	H11C	H13C	120.0°	120.1°
C2	C1	H12C	H13C	120.0°	120.0°
C1	C2	C3	H3	0.1°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C3	C2	N7	C6	0.1°	0.6°
C3	C2	C1	H11C	47.6°	90.0°
C3	C2	C1	H12C	72.4°	150.0°
C3	C2	C1	H13C	167.5°	30.1°
C2	C3	C4	H4	179.9°	180.0°
N7	C2	C3	C4	0.3°	0.3°
C2	N7	C6	C5	0.6°	0.6°
C2	N7	C6	C8	179.8°	179.7°
N7	C2	C1	H11C	132.5°	90.3°
N7	C2	C1	H12C	107.5°	29.7°
N7	C2	C1	H13C	12.6°	149.7°
N7	C2	C3	H3	179.7°	179.7°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	O9	179.8°	179.9°
C4	C5	C6	O9	179.5°	179.9°
C4	C5	C6	N7	0.7°	0.3°
C4	C5	C6	C8	179.7°	180.0°
C4	C5	O9	C10	91.2°	2.3°
C5	C4	C3	H3	179.8°	180.0°
C5	C6	N7	C8	179.6°	179.7°
C6	C5	O9	C10	89.3°	177.6°
C6	C5	C4	H4	179.7°	180.0°
C5	C6	C8	H81C	68.5°	90.0°
C5	C6	C8	H82C	171.5°	150.0°
C5	C6	C8	H83C	51.5°	30.0°
O9	C5	C6	N7	179.8°	179.7°
O9	C5	C6	C8	0.2°	0.0°
C5	O9	C10	C11	2.2°	82.4°
C5	O9	C10	C15	177.9°	97.9°
O9	C5	C4	H4	0.2°	0.1°
N7	C6	C8	H81C	111.1°	89.7°
N7	C6	C8	H82C	8.9°	30.3°
N7	C6	C8	H83C	128.9°	150.3°
C6	C8	H81C	H82C	120.0°	120.1°
C6	C8	H81C	H83C	120.0°	120.0°
C6	C8	H82C	H83C	120.0°	120.1°
O9	C10	C11	C15	179.9°	179.8°
O9	C10	C11	C12	179.8°	180.0°
O9	C10	C15	C14	179.9°	179.8°
O9	C10	C11	H11	0.2°	0.0°
O9	C10	C15	H15	0.0°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	N13	0.1°	0.1°
C11	C10	C15	C14	0.1°	0.5°
C11	C10	C15	H15	179.9°	179.7°
C10	C11	C12	H12	179.9°	180.0°
C15	C10	C11	C12	0.3°	0.2°
C10	C15	C14	N13	0.5°	0.5°
C10	C15	C14	H15	180.0°	179.8°
C10	C15	C14	N16	179.8°	179.7°
C15	C10	C11	H11	179.7°	179.8°
C11	C12	N13	H12	180.0°	179.9°
C11	C12	N13	C14	0.4°	0.1°
C12	N13	C14	C15	0.7°	0.2°
C12	N13	C14	N16	179.6°	180.0°
N13	C12	C11	H11	179.9°	179.9°
N13	C14	C15	N16	179.7°	179.8°
N13	C14	N16	C17	155.3°	6.2°
N13	C14	C15	H15	179.5°	179.8°
C14	N13	C12	H12	179.6°	180.0°
N13	C14	N16	H16	24.7°	173.7°
C15	C14	N16	C17	24.9°	174.0°
C15	C14	N16	H16	155.0°	6.1°
C14	N16	C17	H16	180.0°	179.9°
C14	N16	C17	C18	154.8°	143.3°
C14	N16	C17	C22	25.7°	36.9°
N16	C14	C15	H15	0.2°	0.1°
N16	C17	C18	C22	179.5°	179.7°
N16	C17	C18	C19	179.6°	180.0°
N16	C17	C22	C21	179.9°	179.8°
N16	C17	C18	H18	0.4°	0.1°
N16	C17	C22	H22	0.1°	0.0°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.0°
C18	C17	C22	C21	0.4°	0.5°
C18	C17	N16	H16	25.2°	36.6°
C18	C17	C22	H22	179.6°	179.8°
C17	C18	C19	H19	179.9°	180.0°
C22	C17	C18	C19	0.1°	0.2°
C17	C22	C21	C20	0.5°	0.5°
C17	C22	C21	H22	180.0°	179.7°
C22	C17	N16	H16	154.3°	143.1°
C22	C17	C18	H18	179.9°	179.8°
C17	C22	C21	H21	179.4°	179.8°
C18	C19	C20	H19	180.0°	179.9°
C18	C19	C20	C21	0.1°	0.0°
C18	C19	C20	S23	180.0°	179.9°
C19	C20	C21	S23	179.9°	179.9°
C19	C20	C21	C22	0.4°	0.3°
C19	C20	S23	O24	108.4°	156.4°
C19	C20	S23	O25	22.8°	23.5°
C19	C20	S23	N26	135.7°	90.0°
C20	C19	C18	H18	179.9°	180.0°
C19	C20	C21	H21	179.6°	180.0°
C20	C21	C22	H21	180.0°	179.7°
C21	C20	S23	O24	71.5°	23.5°
C21	C20	S23	O25	157.3°	156.4°
C21	C20	S23	N26	44.3°	90.1°
C20	C21	C22	H22	179.5°	179.7°
C21	C20	C19	H19	179.9°	179.9°
S23	C20	C21	C22	179.7°	179.8°
C20	S23	O24	O25	116.8°	123.0°
C20	S23	O24	N26	117.3°	114.1°
C20	S23	O25	N26	114.3°	114.1°
S23	C20	C19	H19	0.0°	0.0°
S23	C20	C21	H21	0.3°	0.1°
C20	S23	N26	H261	73.4°	150.0°
C20	S23	N26	H262	46.6°	30.0°
O24	S23	O25	N26	125.7°	122.9°
O24	S23	N26	H261	170.4°	36.4°
O24	S23	N26	H262	69.6°	143.6°
O25	S23	N26	H261	35.1°	96.5°
O25	S23	N26	H262	155.1°	83.5°
S23	N26	H261	H262	120.0°	180.0°
H11C	C1	H12C	H13C	120.0°	120.0°
H3	C3	C4	H4	0.1°	0.0°
H81C	C8	H82C	H83C	120.0°	119.9°
H11	C11	C12	H12	0.1°	0.0°
H18	C18	C19	H19	0.1°	0.0°
H22	C22	C21	H21	0.6°	0.0°

Definition date:	2009-07-28
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WOU