ZRM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	C3	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.38Å	Aromatic
C6	C7	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.39Å	1.38Å	Aromatic
C3	C2	doub	1.39Å	1.38Å	Aromatic
C7	C2	sing	1.39Å	1.38Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.40Å	1.38Å	Aromatic
C23	C22	sing	1.38Å	1.38Å	Aromatic
C23	C18	doub	1.40Å	1.38Å	Aromatic
C14	C13	sing	1.40Å	1.42Å	Aromatic
C14	C15	doub	1.34Å	1.38Å	Aromatic
C20	N21	sing	1.32Å	1.34Å	Aromatic
C22	N21	doub	1.32Å	1.34Å	Aromatic
C18	C15	sing	1.48Å	1.44Å
C5	C8	sing	1.48Å	1.45Å
C13	C17	doub	1.39Å	1.37Å	Aromatic
C13	C11	sing	1.47Å	1.43Å
C2	O1	sing	1.36Å	1.38Å
C15	S16	sing	1.76Å	1.72Å	Aromatic
C17	C8	sing	1.47Å	1.39Å
C17	S16	sing	1.76Å	1.71Å	Aromatic
C9	C8	doub	1.36Å	1.34Å
C9	N10	sing	1.36Å	1.37Å
C11	N10	sing	1.34Å	1.38Å
C11	O12	doub	1.22Å	1.22Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
O1	H1	sing	0.97Å	0.95Å
C9	H9	sing	1.08Å	1.08Å
N10	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C4	C5	120.0°	119.9°
C4	C3	C2	119.2°	120.1°
C3	C4	H4	120.0°	120.0°
C4	C3	H3	120.4°	119.9°
C4	C5	C6	120.1°	119.9°
C4	C5	C8	120.8°	120.0°
C5	C4	H4	120.0°	120.1°
C7	C6	C5	120.5°	120.0°
C6	C7	C2	118.8°	120.0°
C7	C6	H6	119.7°	120.0°
C6	C7	H7	120.6°	120.0°
C6	C5	C8	119.1°	120.1°
C5	C6	H6	119.7°	120.0°
C3	C2	C7	121.4°	120.1°
C3	C2	O1	119.5°	119.9°
C2	C3	H3	120.4°	120.0°
C7	C2	O1	119.2°	119.9°
C2	C7	H7	120.6°	120.0°
C20	C19	C18	118.9°	118.9°
C19	C20	N21	124.7°	120.9°
C20	C19	H19	120.6°	120.5°
C19	C20	H20	117.6°	119.5°
C19	C18	C23	118.1°	118.2°
C19	C18	C15	120.6°	120.9°
C18	C19	H19	120.6°	120.5°
C22	C23	C18	118.2°	119.0°
C23	C22	N21	125.7°	120.9°
C22	C23	H23	120.9°	120.5°
C23	C22	H22	117.1°	119.6°
C23	C18	C15	121.2°	120.9°
C18	C23	H23	121.0°	120.5°
C13	C14	C15	113.2°	115.6°
C14	C13	C17	112.6°	112.7°
C14	C13	C11	127.6°	129.8°
C13	C14	H14	123.4°	122.3°
C14	C15	C18	128.6°	124.7°
C14	C15	S16	110.4°	110.5°
C15	C14	H14	123.4°	122.1°
C20	N21	C22	114.4°	122.1°
N21	C20	H20	117.7°	119.6°
N21	C22	H22	117.2°	119.6°
C18	C15	S16	120.9°	124.8°
C5	C8	C17	128.9°	120.2°
C5	C8	C9	116.7°	120.1°
C17	C13	C11	119.9°	117.5°
C13	C17	C8	124.9°	118.9°
C13	C17	S16	111.2°	109.7°
C13	C11	N10	113.2°	120.3°
C13	C11	O12	122.6°	119.9°
C2	O1	H1	109.5°	114.0°
C15	S16	C17	92.7°	91.5°
C8	C17	S16	123.9°	131.5°
C17	C8	C9	114.3°	119.7°
C8	C9	N10	123.0°	121.4°
C8	C9	H9	118.5°	119.3°
C9	N10	C11	124.7°	122.2°
N10	C9	H9	118.5°	119.3°
C9	N10	H10	117.6°	118.9°
N10	C11	O12	124.2°	119.8°
C11	N10	H10	117.6°	118.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C6	0.2°	0.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	C7	0.2°	0.0°
C3	C4	C5	C8	178.9°	179.9°
C4	C3	C2	O1	179.8°	179.9°
C4	C5	C6	C7	0.5°	0.1°
C4	C5	C6	C8	178.7°	179.9°
C5	C4	C3	C2	0.2°	0.0°
C4	C5	C8	C17	119.7°	115.0°
C4	C5	C8	C9	62.3°	65.0°
C5	C4	C3	H3	179.8°	179.9°
C4	C5	C6	H6	179.5°	180.0°
C7	C6	C5	H6	180.0°	179.9°
C6	C7	C2	C3	0.1°	0.0°
C6	C7	C2	H7	180.0°	180.0°
C7	C6	C5	C8	179.2°	180.0°
C6	C7	C2	O1	179.9°	180.0°
C5	C6	C7	C2	0.5°	0.1°
C6	C5	C8	C17	61.6°	64.9°
C6	C5	C8	C9	116.5°	115.1°
C6	C5	C4	H4	179.8°	179.6°
C5	C6	C7	H7	179.5°	179.9°
C3	C2	C7	O1	180.0°	179.9°
C2	C3	C4	H4	179.8°	179.7°
C3	C2	C7	H7	179.9°	180.0°
C3	C2	O1	H1	180.0°	90.1°
C7	C2	C3	H3	179.8°	179.9°
C2	C7	C6	H6	179.5°	180.0°
C7	C2	O1	H1	0.0°	90.0°
C20	C19	C18	H19	180.0°	179.7°
C20	C19	C18	C23	0.3°	0.0°
C19	C20	N21	H20	180.0°	180.0°
C19	C20	N21	C22	0.0°	0.1°
C20	C19	C18	C15	177.5°	180.0°
C19	C18	C23	C22	0.3°	0.0°
C19	C18	C23	C15	177.8°	180.0°
C19	C18	C15	C14	5.8°	180.0°
C18	C19	C20	N21	0.4°	0.0°
C19	C18	C15	S16	176.4°	0.0°
C18	C19	C20	H20	179.6°	180.0°
C19	C18	C23	H23	179.7°	180.0°
C22	C23	C18	H23	180.0°	180.0°
C23	C22	N21	C20	0.7°	0.1°
C23	C22	N21	H22	180.0°	179.9°
C22	C23	C18	C15	178.1°	180.0°
C23	C18	C15	C14	171.9°	0.0°
C18	C23	C22	N21	0.8°	0.0°
C23	C18	C15	S16	5.9°	180.0°
C23	C18	C19	H19	179.7°	179.8°
C18	C23	C22	H22	179.2°	179.9°
C13	C14	C15	H14	180.0°	179.8°
C13	C14	C15	C18	177.7°	180.0°
C14	C13	C17	C11	179.3°	180.0°
C13	C14	C15	S16	0.3°	0.0°
C14	C13	C17	C8	179.5°	180.0°
C14	C13	C17	S16	0.7°	0.0°
C14	C13	C11	N10	179.9°	179.9°
C14	C13	C11	O12	0.7°	0.0°
C14	C15	C18	S16	177.8°	180.0°
C15	C14	C13	C17	0.3°	0.0°
C15	C14	C13	C11	179.5°	179.9°
C14	C15	S16	C17	0.5°	0.0°
N21	C20	C19	H19	179.5°	179.7°
C20	N21	C22	H22	179.3°	180.0°
C22	N21	C20	H20	180.0°	180.0°
N21	C22	C23	H23	179.2°	180.0°
C18	C15	S16	C17	177.6°	180.0°
C15	C18	C19	H19	2.5°	0.3°
C15	C18	C23	H23	1.9°	0.0°
C18	C15	C14	H14	2.3°	0.2°
C5	C8	C17	C13	178.1°	180.0°
C5	C8	C17	C9	178.1°	180.0°
C5	C8	C17	S16	2.1°	0.0°
C5	C8	C9	N10	178.7°	180.0°
C8	C5	C4	H4	1.1°	0.3°
C8	C5	C6	H6	0.8°	0.1°
C5	C8	C9	H9	1.3°	0.1°
C13	C17	S16	C15	0.7°	0.0°
C13	C17	C8	S16	179.8°	179.9°
C13	C17	C8	C9	0.1°	0.0°
C17	C13	C11	N10	0.8°	0.1°
C17	C13	C11	O12	179.8°	179.9°
C17	C13	C14	H14	179.7°	179.8°
C11	C13	C17	C8	0.2°	0.1°
C11	C13	C17	S16	179.9°	180.0°
C13	C11	N10	C9	1.2°	0.1°
C13	C11	N10	O12	179.4°	179.9°
C11	C13	C14	H14	0.5°	0.3°
C13	C11	N10	H10	178.8°	179.9°
O1	C2	C3	H3	0.2°	0.0°
O1	C2	C7	H7	0.1°	0.0°
C15	S16	C17	C8	179.4°	180.0°
S16	C15	C14	H14	179.8°	179.8°
C17	C8	C9	N10	0.3°	0.0°
C17	C8	C9	H9	179.7°	180.0°
S16	C17	C8	C9	179.8°	179.9°
C8	C9	N10	H9	180.0°	180.0°
C8	C9	N10	C11	1.0°	0.1°
C8	C9	N10	H10	179.0°	180.0°
C9	N10	C11	H10	180.0°	179.9°
C9	N10	C11	O12	179.4°	179.9°
C11	N10	C9	H9	179.0°	179.9°
O12	C11	N10	H10	0.6°	0.0°
H4	C4	C3	H3	0.2°	0.4°
H6	C6	C7	H7	0.4°	0.0°
H19	C19	C20	H20	0.5°	0.3°
H23	C23	C22	H22	0.8°	0.1°
H9	C9	N10	H10	1.1°	0.0°

Definition date:	2011-06-17
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZRM