IE8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.47Å
C	C1	sing	1.53Å	1.58Å
O	C1	sing	1.43Å	1.44Å
O	C2	sing	1.36Å	1.38Å
C1	C18	sing	1.51Å	1.51Å
N1	C3	doub	1.32Å	1.34Å	Aromatic
N1	C4	sing	1.33Å	1.35Å	Aromatic
O1	C7	sing	1.34Å	1.35Å	Aromatic
O1	C8	sing	1.34Å	1.36Å	Aromatic
C2	C3	sing	1.39Å	1.38Å	Aromatic
C2	C10	doub	1.39Å	1.39Å	Aromatic
N2	C12	sing	1.37Å	1.37Å	Aromatic
N2	C13	sing	1.38Å	1.36Å	Aromatic
N3	C13	doub	1.33Å	1.35Å	Aromatic
N3	C14	sing	1.32Å	1.35Å	Aromatic
C4	C5	sing	1.48Å	1.48Å
C4	C9	doub	1.40Å	1.41Å	Aromatic
C5	C6	sing	1.47Å	1.42Å	Aromatic
C5	C8	doub	1.36Å	1.37Å	Aromatic
C6	C7	doub	1.34Å	1.33Å	Aromatic
C9	C10	sing	1.40Å	1.40Å	Aromatic
C9	C11	sing	1.48Å	1.49Å
C11	C12	doub	1.36Å	1.38Å	Aromatic
C11	C17	sing	1.47Å	1.47Å	Aromatic
C13	C17	sing	1.41Å	1.40Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.40Å	1.40Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C23	sing	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C20	C21	doub	1.38Å	1.38Å	Aromatic
C21	C22	sing	1.38Å	1.38Å	Aromatic
C22	C23	doub	1.38Å	1.39Å	Aromatic
C	H	sing	1.09Å	1.10Å
C	HA	sing	1.09Å	1.10Å
N	HN	sing	1.01Å	1.00Å
N	HNA	sing	1.01Å	1.00Å
C1	H1	sing	1.09Å	1.10Å
N2	HN2	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	110.1°	109.5°
N	C	H	109.3°	109.5°
N	C	HA	109.3°	109.4°
C	N	HN	109.5°	111.0°
C	N	HNA	109.5°	111.0°
C	C1	O	104.2°	109.4°
C	C1	C18	112.5°	109.5°
C1	C	H	109.3°	109.5°
C1	C	HA	109.3°	109.5°
C	C1	H1	107.3°	109.4°
C1	O	C2	123.9°	117.0°
O	C1	C18	115.4°	109.5°
O	C1	H1	109.0°	109.5°
O	C2	C3	116.5°	120.3°
O	C2	C10	125.3°	120.3°
C1	C18	C19	120.4°	120.0°
C1	C18	C23	121.1°	120.0°
C18	C1	H1	108.1°	109.5°
C3	N1	C4	118.4°	121.8°
N1	C3	C2	123.2°	121.1°
N1	C3	H3	118.4°	119.5°
N1	C4	C5	111.7°	119.8°
N1	C4	C9	122.9°	120.4°
C7	O1	C8	106.3°	110.7°
O1	C7	C6	110.2°	109.0°
O1	C7	H7	124.9°	125.5°
O1	C8	C5	110.9°	108.5°
O1	C8	H8	124.5°	125.7°
C3	C2	C10	117.9°	119.4°
C2	C3	H3	118.4°	119.4°
C2	C10	C9	120.6°	118.4°
C2	C10	H10	119.7°	120.8°
C12	N2	C13	108.7°	110.4°
N2	C12	C11	110.2°	109.7°
C12	N2	HN2	125.7°	124.8°
N2	C12	H12	124.9°	125.2°
N2	C13	N3	128.2°	133.0°
N2	C13	C17	109.7°	107.1°
C13	N2	HN2	125.6°	124.8°
C13	N3	C14	117.6°	121.7°
N3	C13	C17	122.1°	119.8°
N3	C14	C15	123.8°	121.5°
N3	C14	H14	118.1°	119.2°
C5	C4	C9	125.3°	119.8°
C4	C5	C6	128.2°	127.1°
C4	C5	C8	127.5°	127.1°
C4	C9	C10	116.8°	118.9°
C4	C9	C11	126.2°	120.5°
C6	C5	C8	104.1°	105.8°
C5	C6	C7	108.4°	106.0°
C5	C6	H6	125.8°	127.0°
C5	C8	H8	124.6°	125.8°
C7	C6	H6	125.8°	126.9°
C6	C7	H7	124.9°	125.5°
C10	C9	C11	116.8°	120.6°
C9	C10	H10	119.7°	120.8°
C9	C11	C12	126.3°	126.7°
C9	C11	C17	127.7°	126.7°
C12	C11	C17	106.0°	106.5°
C11	C12	H12	124.9°	125.1°
C11	C17	C13	105.4°	106.2°
C11	C17	C16	135.5°	134.3°
C13	C17	C16	119.1°	119.5°
C14	C15	C16	118.6°	119.4°
C15	C14	H14	118.1°	119.2°
C14	C15	H15	120.7°	120.3°
C15	C16	C17	118.7°	118.0°
C16	C15	H15	120.7°	120.3°
C15	C16	H16	120.7°	121.0°
C17	C16	H16	120.7°	120.9°
C19	C18	C23	118.4°	120.1°
C18	C19	C20	120.8°	119.9°
C18	C19	H19	119.6°	120.0°
C18	C23	C22	120.7°	120.0°
C18	C23	H23	119.6°	120.1°
C19	C20	C21	120.2°	120.0°
C20	C19	H19	119.6°	120.0°
C19	C20	H20	119.9°	120.0°
C20	C21	C22	119.7°	120.0°
C21	C20	H20	119.9°	120.0°
C20	C21	H21	120.2°	120.0°
C21	C22	C23	120.3°	120.0°
C22	C21	H21	120.1°	120.0°
C21	C22	H22	119.9°	120.0°
C23	C22	H22	119.9°	120.0°
C22	C23	H23	119.7°	120.0°
H	C	HA	109.5°	109.5°
HN	N	HNA	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	H	120.1°	120.0°
N	C	C1	HA	120.1°	119.9°
N	C	C1	O	77.4°	60.0°
N	C	C1	C18	48.4°	180.0°
N	C	H	HA	119.7°	120.0°
C	N	HN	HNA	120.0°	123.9°
N	C	C1	H1	167.1°	60.0°
C	C1	O	C18	123.9°	120.0°
C	C1	O	H1	114.3°	120.0°
C	C1	O	C2	166.8°	90.9°
C	C1	C18	H1	118.3°	120.0°
C	C1	C18	C19	83.8°	95.0°
C	C1	C18	C23	100.2°	84.7°
C1	C	H	HA	119.7°	120.0°
C1	C	N	HN	180.0°	180.0°
C1	C	N	HNA	60.0°	56.1°
O	C1	C18	H1	122.2°	120.1°
C1	O	C2	C3	178.3°	175.8°
C1	O	C2	C10	7.9°	4.1°
O	C1	C18	C19	156.7°	145.0°
O	C1	C18	C23	19.3°	35.3°
O	C1	C	H	42.7°	180.0°
O	C1	C	HA	162.5°	60.0°
C2	O	C1	C18	69.3°	149.1°
O	C2	C3	N1	172.0°	180.0°
O	C2	C3	C10	174.3°	179.9°
O	C2	C10	C9	169.5°	180.0°
C2	O	C1	H1	52.5°	29.0°
O	C2	C3	H3	8.0°	0.1°
O	C2	C10	H10	10.5°	0.1°
C1	C18	C19	C23	176.1°	179.7°
C1	C18	C19	C20	174.8°	180.0°
C1	C18	C23	C22	174.4°	179.7°
C18	C1	C	H	168.4°	60.0°
C18	C1	C	HA	71.7°	60.0°
C1	C18	C19	H19	5.3°	0.0°
C1	C18	C23	H23	5.6°	0.0°
N1	C3	C2	H3	180.0°	180.0°
N1	C3	C2	C10	2.4°	0.1°
C3	N1	C4	C5	173.0°	180.0°
C3	N1	C4	C9	2.9°	0.1°
C4	N1	C3	C2	1.2°	0.1°
N1	C4	C5	C9	175.7°	180.0°
N1	C4	C5	C6	39.2°	137.6°
N1	C4	C5	C8	135.3°	42.3°
N1	C4	C9	C10	1.0°	0.0°
N1	C4	C9	C11	177.0°	180.0°
C4	N1	C3	H3	178.8°	180.0°
O1	C7	C6	C5	0.5°	0.0°
C7	O1	C8	C5	0.1°	0.0°
O1	C7	C6	H7	180.0°	179.9°
O1	C7	C6	H6	179.5°	179.9°
C7	O1	C8	H8	179.9°	180.0°
O1	C8	C5	C4	175.1°	180.0°
O1	C8	C5	C6	0.4°	0.0°
O1	C8	C5	H8	180.0°	180.0°
C8	O1	C7	C6	0.2°	0.0°
C8	O1	C7	H7	179.7°	179.9°
C3	C2	C10	C9	4.2°	0.1°
C3	C2	C10	H10	175.8°	180.0°
C2	C10	C9	C4	2.7°	0.1°
C2	C10	C9	H10	180.0°	179.9°
C2	C10	C9	C11	173.8°	180.0°
C10	C2	C3	H3	177.6°	180.0°
C12	N2	C13	HN2	180.0°	179.8°
C12	N2	C13	N3	178.5°	179.9°
N2	C12	C11	C9	179.3°	179.9°
N2	C12	C11	H12	180.0°	180.0°
N2	C12	C11	C17	0.1°	0.0°
C12	N2	C13	C17	0.9°	0.0°
N2	C13	N3	C17	179.4°	179.9°
N2	C13	N3	C14	179.5°	180.0°
C13	N2	C12	C11	0.5°	0.0°
N2	C13	C17	C11	1.0°	0.0°
N2	C13	C17	C16	179.6°	180.0°
C13	N2	C12	H12	179.5°	180.0°
N3	C13	C17	C11	178.5°	179.9°
C13	N3	C14	C15	0.5°	0.2°
N3	C13	C17	C16	0.9°	0.0°
N3	C13	N2	HN2	1.5°	0.3°
C13	N3	C14	H14	179.5°	180.0°
C14	N3	C13	C17	0.1°	0.1°
N3	C14	C15	H14	180.0°	179.8°
N3	C14	C15	C16	0.4°	0.2°
N3	C14	C15	H15	179.7°	180.0°
C4	C5	C6	C8	175.4°	180.0°
C4	C5	C6	C7	174.9°	180.0°
C5	C4	C9	C10	174.3°	180.0°
C5	C4	C9	C11	1.8°	0.0°
C4	C5	C6	H6	5.1°	0.1°
C4	C5	C8	H8	4.9°	0.0°
C9	C4	C5	C6	145.1°	42.4°
C9	C4	C5	C8	40.5°	137.7°
C4	C9	C10	C11	176.4°	180.0°
C4	C9	C11	C12	38.5°	114.6°
C4	C9	C11	C17	142.1°	65.5°
C4	C9	C10	H10	177.4°	180.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	H7	179.5°	180.0°
C6	C5	C8	H8	179.6°	180.0°
C8	C5	C6	C7	0.5°	0.0°
C8	C5	C6	H6	179.4°	179.9°
C10	C9	C11	C12	145.5°	65.5°
C10	C9	C11	C17	33.9°	114.5°
C9	C11	C12	C17	179.5°	180.0°
C9	C11	C17	C13	178.8°	180.0°
C9	C11	C17	C16	0.5°	0.1°
C11	C9	C10	H10	6.2°	0.0°
C9	C11	C12	H12	0.6°	0.0°
C12	C11	C17	C13	0.7°	0.0°
C12	C11	C17	C16	180.0°	180.0°
C11	C12	N2	HN2	179.5°	179.8°
C11	C17	C13	C16	179.4°	180.0°
C11	C17	C16	C15	178.2°	179.9°
C17	C11	C12	H12	179.9°	180.0°
C11	C17	C16	H16	1.8°	0.1°
C13	C17	C16	C15	1.0°	0.1°
C17	C13	N2	HN2	179.1°	179.8°
C13	C17	C16	H16	179.0°	180.0°
C14	C15	C16	H15	180.0°	179.8°
C14	C15	C16	C17	0.4°	0.1°
C14	C15	C16	H16	179.6°	179.9°
C15	C16	C17	H16	180.0°	180.0°
C16	C15	C14	H14	179.6°	180.0°
C17	C16	C15	H15	179.6°	180.0°
C18	C19	C20	H19	180.0°	179.9°
C18	C19	C20	C21	0.4°	0.0°
C19	C18	C23	C22	1.7°	0.5°
C19	C18	C1	H1	34.4°	25.0°
C18	C19	C20	H20	179.6°	179.9°
C19	C18	C23	H23	178.3°	179.8°
C23	C18	C19	C20	1.4°	0.3°
C18	C23	C22	C21	0.9°	0.5°
C18	C23	C22	H23	180.0°	179.7°
C23	C18	C1	H1	141.6°	155.3°
C23	C18	C19	H19	178.6°	179.7°
C18	C23	C22	H22	179.1°	179.7°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	0.4°	0.0°
C19	C20	C21	H21	179.6°	180.0°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.1°	0.2°
C21	C20	C19	H19	179.6°	180.0°
C20	C21	C22	H22	179.9°	180.0°
C21	C22	C23	H22	180.0°	179.8°
C22	C21	C20	H20	179.7°	180.0°
C21	C22	C23	H23	179.0°	179.8°
C23	C22	C21	H21	179.9°	179.8°
H	C	N	HN	59.9°	60.0°
H	C	N	HNA	60.1°	63.9°
H	C	C1	H1	72.8°	60.0°
HA	C	N	HN	59.9°	60.1°
HA	C	N	HNA	179.9°	176.0°
HA	C	C1	H1	47.0°	180.0°
HN2	N2	C12	H12	0.5°	0.1°
H6	C6	C7	H7	0.5°	0.1°
H14	C14	C15	H15	0.3°	0.2°
H15	C15	C16	H16	0.5°	0.1°
H19	C19	C20	H20	0.5°	0.0°
H20	C20	C21	H21	0.3°	0.0°
H21	C21	C22	H22	0.1°	0.0°
H22	C22	C23	H23	0.9°	0.0°

Release date:	2013-07-03
Definition date:	2013-04-10
Last modified:	2013-06-28
Release status:	REL
Processing site:	EBI
Derived from:	4BID