Z12

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL32	C31	sing	1.74Å	1.79Å
C31	C30	doub	1.38Å	1.40Å	Aromatic
C31	C25	sing	1.38Å	1.42Å	Aromatic
C30	C28	sing	1.38Å	1.40Å	Aromatic
C28	CL29	sing	1.74Å	1.80Å
C28	C27	doub	1.38Å	1.41Å	Aromatic
C27	C26	sing	1.38Å	1.41Å	Aromatic
C26	C25	doub	1.38Å	1.42Å	Aromatic
C25	S20	sing	1.76Å	1.65Å
S20	O21	doub	1.42Å	1.45Å
S20	O22	doub	1.42Å	1.44Å
S20	N23	sing	1.66Å	1.60Å
N23	C13	sing	1.40Å	1.35Å
C13	C14	doub	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.39Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C15	CL16	sing	1.74Å	1.78Å
C15	C17	doub	1.39Å	1.39Å	Aromatic
C17	C18	sing	1.39Å	1.38Å	Aromatic
C17	O11	sing	1.36Å	1.37Å
C18	CL19	sing	1.74Å	1.78Å
C18	C12	doub	1.38Å	1.40Å	Aromatic
O11	C8	sing	1.36Å	1.39Å
C8	C7	doub	1.37Å	1.41Å	Aromatic
C8	C9	sing	1.40Å	1.40Å	Aromatic
C7	C6	sing	1.41Å	1.41Å	Aromatic
C6	C1	doub	1.41Å	1.40Å	Aromatic
C6	C5	sing	1.42Å	1.41Å	Aromatic
C1	C2	sing	1.36Å	1.40Å	Aromatic
C9	N10	doub	1.31Å	1.34Å	Aromatic
N10	C5	sing	1.34Å	1.35Å	Aromatic
C5	C4	doub	1.41Å	1.40Å	Aromatic
C4	C3	sing	1.36Å	1.39Å	Aromatic
C3	C2	doub	1.39Å	1.41Å	Aromatic
C30	H30	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
N23	HN23	sing	0.97Å	1.00Å
C14	H14	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL32	C31	C30	114.4°	120.0°
CL32	C31	C25	123.8°	120.0°
C30	C31	C25	121.8°	120.0°
C31	C30	C28	120.5°	120.0°
C31	C30	H30	119.8°	120.0°
C31	C25	C26	116.9°	120.0°
C31	C25	S20	123.4°	120.0°
C30	C28	CL29	117.9°	120.0°
C30	C28	C27	119.3°	120.0°
C28	C30	H30	119.8°	120.0°
CL29	C28	C27	122.8°	120.0°
C28	C27	C26	120.1°	120.0°
C28	C27	H27	120.0°	120.0°
C27	C26	C25	121.5°	120.1°
C26	C27	H27	120.0°	120.0°
C27	C26	H26	119.3°	119.9°
C26	C25	S20	119.7°	120.0°
C25	C26	H26	119.3°	120.0°
C25	S20	O21	108.4°	106.4°
C25	S20	O22	108.9°	106.4°
C25	S20	N23	112.7°	107.2°
O21	S20	O22	110.3°	123.1°
O21	S20	N23	106.4°	106.4°
O22	S20	N23	110.1°	106.4°
S20	N23	C13	128.1°	120.0°
S20	N23	HN23	103.7°	120.0°
N23	C13	C14	116.4°	120.0°
N23	C13	C12	123.6°	120.0°
C13	N23	HN23	103.7°	120.0°
C14	C13	C12	120.0°	120.0°
C13	C14	C15	120.3°	120.0°
C13	C14	H14	119.9°	120.0°
C13	C12	C18	118.9°	120.0°
C13	C12	H12	120.6°	120.0°
C14	C15	CL16	118.6°	120.0°
C14	C15	C17	120.0°	120.0°
C15	C14	H14	119.9°	120.0°
CL16	C15	C17	121.4°	120.0°
C15	C17	C18	119.8°	120.1°
C15	C17	O11	122.0°	120.0°
C18	C17	O11	118.2°	120.0°
C17	C18	CL19	117.4°	120.0°
C17	C18	C12	120.9°	120.0°
C17	O11	C8	123.9°	118.0°
CL19	C18	C12	121.7°	120.0°
C18	C12	H12	120.5°	120.0°
O11	C8	C7	123.6°	120.0°
O11	C8	C9	117.8°	120.1°
C7	C8	C9	118.6°	119.8°
C8	C7	C6	118.5°	118.1°
C8	C7	H7	120.7°	121.0°
C8	C9	N10	121.9°	121.7°
C8	C9	H9	119.1°	119.1°
C7	C6	C1	120.7°	121.3°
C7	C6	C5	119.6°	119.1°
C6	C7	H7	120.7°	120.9°
C1	C6	C5	119.7°	119.6°
C6	C1	C2	119.5°	119.6°
C6	C1	H1	120.3°	120.2°
C6	C5	N10	120.0°	119.9°
C6	C5	C4	121.1°	119.0°
C1	C2	C3	120.3°	120.9°
C2	C1	H1	120.2°	120.2°
C1	C2	H2	119.8°	119.6°
C9	N10	C5	121.4°	121.4°
N10	C9	H9	119.0°	119.2°
N10	C5	C4	119.0°	121.0°
C5	C4	C3	118.7°	119.8°
C5	C4	H4	120.6°	120.1°
C4	C3	C2	120.7°	121.1°
C3	C4	H4	120.6°	120.1°
C4	C3	H3	119.7°	119.5°
C2	C3	H3	119.6°	119.5°
C3	C2	H2	119.9°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL32	C31	C30	C25	179.4°	179.7°
CL32	C31	C30	C28	179.2°	180.0°
CL32	C31	C25	C26	180.0°	179.8°
CL32	C31	C25	S20	2.0°	0.0°
CL32	C31	C30	H30	0.8°	0.1°
C31	C30	C28	H30	180.0°	180.0°
C31	C30	C28	CL29	179.7°	180.0°
C31	C30	C28	C27	1.1°	0.0°
C30	C31	C25	C26	0.6°	0.5°
C30	C31	C25	S20	178.6°	179.7°
C25	C31	C30	C28	1.4°	0.3°
C31	C25	C26	C27	0.3°	0.5°
C31	C25	C26	S20	178.1°	179.7°
C31	C25	S20	O21	53.0°	48.7°
C31	C25	S20	O22	173.0°	178.4°
C31	C25	S20	N23	64.5°	64.9°
C25	C31	C30	H30	178.6°	179.8°
C31	C25	C26	H26	179.7°	179.7°
C30	C28	CL29	C27	179.1°	180.0°
C30	C28	C27	C26	0.2°	0.0°
C30	C28	C27	H27	179.8°	180.0°
CL29	C28	C27	C26	179.3°	180.0°
CL29	C28	C30	H30	0.3°	0.0°
CL29	C28	C27	H27	0.7°	0.0°
C28	C27	C26	H27	180.0°	180.0°
C28	C27	C26	C25	0.5°	0.2°
C27	C28	C30	H30	178.8°	180.0°
C28	C27	C26	H26	179.5°	180.0°
C27	C26	C25	H26	180.0°	179.8°
C27	C26	C25	S20	177.8°	179.8°
C26	C25	S20	O21	125.0°	131.1°
C26	C25	S20	O22	4.9°	1.8°
C26	C25	S20	N23	117.6°	115.4°
C25	C26	C27	H27	179.5°	179.8°
C25	S20	O21	O22	119.1°	122.9°
C25	S20	O21	N23	121.5°	114.1°
C25	S20	O22	N23	124.1°	114.1°
C25	S20	N23	C13	67.5°	61.5°
S20	C25	C26	H26	2.2°	0.1°
C25	S20	N23	HN23	172.5°	118.5°
O21	S20	O22	N23	117.1°	122.9°
O21	S20	N23	C13	173.8°	175.0°
O21	S20	N23	HN23	53.8°	4.9°
O22	S20	N23	C13	54.3°	52.1°
O22	S20	N23	HN23	65.7°	128.0°
S20	N23	C13	HN23	120.0°	180.0°
S20	N23	C13	C14	168.4°	134.2°
S20	N23	C13	C12	11.7°	46.1°
N23	C13	C14	C12	179.9°	179.7°
N23	C13	C14	C15	179.2°	180.0°
N23	C13	C12	C18	179.9°	179.8°
N23	C13	C14	H14	0.8°	0.0°
N23	C13	C12	H12	0.1°	0.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	CL16	179.3°	180.0°
C13	C14	C15	C17	1.4°	0.0°
C14	C13	C12	C18	0.2°	0.6°
C14	C13	N23	HN23	71.6°	45.7°
C14	C13	C12	H12	179.8°	179.7°
C12	C13	C14	C15	0.7°	0.3°
C13	C12	C18	C17	0.4°	0.6°
C13	C12	C18	CL19	179.5°	179.7°
C13	C12	C18	H12	180.0°	179.7°
C12	C13	N23	HN23	108.3°	134.0°
C12	C13	C14	H14	179.3°	179.7°
C14	C15	CL16	C17	179.3°	180.0°
C14	C15	C17	C18	1.2°	0.0°
C14	C15	C17	O11	179.2°	180.0°
CL16	C15	C17	C18	179.6°	180.0°
CL16	C15	C17	O11	0.1°	0.0°
CL16	C15	C14	H14	0.7°	0.0°
C15	C17	C18	O11	179.6°	180.0°
C15	C17	C18	CL19	179.8°	180.0°
C15	C17	C18	C12	0.3°	0.3°
C15	C17	O11	C8	97.5°	90.0°
C17	C15	C14	H14	178.6°	180.0°
C17	C18	CL19	C12	180.0°	179.7°
C18	C17	O11	C8	82.8°	90.0°
C17	C18	C12	H12	179.6°	179.7°
O11	C17	C18	CL19	0.1°	0.0°
O11	C17	C18	C12	179.9°	179.7°
C17	O11	C8	C7	19.6°	180.0°
C17	O11	C8	C9	161.7°	0.3°
CL19	C18	C12	H12	0.5°	0.0°
O11	C8	C7	C9	178.7°	179.7°
O11	C8	C7	C6	178.9°	180.0°
O11	C8	C9	N10	179.6°	179.9°
O11	C8	C7	H7	1.1°	0.1°
O11	C8	C9	H9	0.4°	0.0°
C8	C7	C6	H7	180.0°	179.9°
C8	C7	C6	C1	179.8°	180.0°
C8	C7	C6	C5	0.4°	0.1°
C7	C8	C9	N10	0.8°	0.2°
C7	C8	C9	H9	179.2°	179.7°
C9	C8	C7	C6	0.2°	0.3°
C8	C9	N10	H9	180.0°	179.9°
C8	C9	N10	C5	0.8°	0.1°
C9	C8	C7	H7	179.8°	179.8°
C7	C6	C1	C5	179.8°	179.9°
C7	C6	C1	C2	179.7°	179.9°
C7	C6	C5	N10	0.5°	0.2°
C7	C6	C5	C4	179.7°	180.0°
C7	C6	C1	H1	0.3°	0.0°
C6	C1	C2	H1	180.0°	180.0°
C1	C6	C5	N10	179.7°	179.7°
C1	C6	C5	C4	0.0°	0.1°
C6	C1	C2	C3	0.3°	0.0°
C1	C6	C7	H7	0.2°	0.1°
C6	C1	C2	H2	179.7°	180.0°
C5	C6	C1	C2	0.0°	0.0°
C6	C5	N10	C9	0.1°	0.3°
C6	C5	N10	C4	179.7°	179.8°
C6	C5	C4	C3	0.3°	0.1°
C5	C6	C7	H7	179.5°	180.0°
C5	C6	C1	H1	179.9°	180.0°
C6	C5	C4	H4	179.7°	180.0°
C1	C2	C3	C4	0.7°	0.0°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	H3	179.3°	179.9°
C9	N10	C5	C4	179.7°	179.9°
N10	C5	C4	C3	179.9°	179.7°
C5	N10	C9	H9	179.2°	180.0°
N10	C5	C4	H4	0.1°	0.3°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.7°	0.0°
C5	C4	C3	H3	179.3°	180.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	H2	179.3°	180.0°
C3	C2	C1	H1	179.7°	180.0°
C2	C3	C4	H4	179.3°	180.0°
H27	C27	C26	H26	0.5°	0.1°
H1	C1	C2	H2	0.3°	0.0°
H4	C4	C3	H3	0.7°	0.0°
H3	C3	C2	H2	0.7°	0.0°

Definition date:	2009-01-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3FUR