78H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O4	C4	doub	1.22Å	1.23Å
C4	C5	sing	1.41Å	1.41Å
C4	N3	sing	1.35Å	1.40Å
C5	C9	doub	1.40Å	1.41Å
C5	N5	sing	1.36Å	1.36Å
N3	C2	sing	1.36Å	1.43Å
C9	N8	sing	1.38Å	1.39Å
C9	N1	sing	1.33Å	1.35Å
N5	C6	doub	1.29Å	1.35Å
C2	N1	doub	1.32Å	1.34Å
C2	N2	sing	1.37Å	1.34Å
N8	C7	sing	1.47Å	1.47Å
C6	C7	sing	1.51Å	1.53Å
C6	C10	sing	1.51Å	1.50Å
C10	N11	sing	1.47Å	1.47Å
N11	C15	sing	1.39Å	1.33Å
C15	C16	sing	1.39Å	1.39Å	Aromatic
C15	C17	doub	1.39Å	1.40Å	Aromatic
C16	C18	doub	1.37Å	1.38Å	Aromatic
C17	C19	sing	1.37Å	1.39Å	Aromatic
C18	C20	sing	1.40Å	1.40Å	Aromatic
C19	C20	doub	1.40Å	1.39Å	Aromatic
C20	C21	sing	1.47Å	1.53Å
C21	O22	doub	1.21Å	1.23Å
C21	O23	sing	1.35Å	1.25Å
N3	H3	sing	0.97Å	1.00Å
N2	H21N	sing	0.97Å	1.00Å
N2	H22N	sing	0.97Å	1.00Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
N11	H11	sing	0.97Å	1.00Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
O23	H23	sing	0.97Å	0.95Å
N8	HN8	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O4	C4	C5	121.9°	120.8°
O4	C4	N3	119.5°	120.8°
C5	C4	N3	118.6°	118.4°
C4	C5	C9	117.8°	118.5°
C4	C5	N5	121.2°	121.6°
C4	N3	C2	120.6°	120.4°
C4	N3	H3	119.7°	119.8°
C9	C5	N5	121.0°	119.9°
C5	C9	N8	120.5°	118.3°
C5	C9	N1	122.5°	120.0°
C5	N5	C6	120.8°	121.8°
N3	C2	N1	119.2°	121.8°
N3	C2	N2	120.7°	119.1°
C2	N3	H3	119.7°	119.8°
N8	C9	N1	117.0°	121.7°
C9	N8	C7	121.4°	117.4°
C9	N8	HN8	105.7°	121.3°
C9	N1	C2	121.3°	120.9°
N5	C6	C7	122.9°	121.4°
N5	C6	C10	120.4°	119.3°
N1	C2	N2	120.1°	119.1°
C2	N2	H21N	120.0°	120.1°
C2	N2	H22N	120.0°	119.9°
N8	C7	C6	111.1°	109.1°
N8	C7	H71	108.9°	109.6°
N8	C7	H72	108.9°	109.5°
C7	N8	HN8	105.7°	121.3°
C7	C6	C10	116.6°	119.3°
C6	C7	H71	108.9°	109.5°
C6	C7	H72	109.0°	109.5°
C6	C10	N11	110.3°	109.5°
C6	C10	H101	109.2°	109.5°
C6	C10	H102	109.2°	109.5°
C10	N11	C15	118.8°	120.0°
N11	C10	H101	109.2°	109.4°
N11	C10	H102	109.2°	109.5°
C10	N11	H11	106.5°	120.0°
N11	C15	C16	120.8°	120.0°
N11	C15	C17	118.4°	119.9°
C15	N11	H11	106.5°	120.0°
C16	C15	C17	120.8°	120.1°
C15	C16	C18	119.6°	120.1°
C15	C16	H16	120.2°	119.9°
C15	C17	C19	119.6°	120.1°
C15	C17	H17	120.2°	120.0°
C16	C18	C20	119.8°	119.9°
C18	C16	H16	120.2°	120.0°
C16	C18	H18	120.1°	120.0°
C17	C19	C20	119.6°	119.9°
C19	C17	H17	120.2°	120.0°
C17	C19	H19	120.2°	120.0°
C18	C20	C19	120.5°	119.9°
C18	C20	C21	119.7°	120.0°
C20	C18	H18	120.1°	120.1°
C19	C20	C21	119.7°	120.1°
C20	C19	H19	120.2°	120.1°
C20	C21	O22	116.0°	120.0°
C20	C21	O23	119.6°	120.0°
O22	C21	O23	124.0°	120.0°
C21	O23	H23	109.5°	116.9°
H21N	N2	H22N	120.0°	120.0°
H71	C7	H72	110.0°	109.6°
H101	C10	H102	109.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O4	C4	C5	N3	178.9°	179.7°
O4	C4	C5	C9	178.9°	179.5°
O4	C4	C5	N5	3.5°	0.3°
O4	C4	N3	C2	177.8°	180.0°
O4	C4	N3	H3	2.2°	0.1°
C4	C5	C9	N5	177.5°	179.2°
C5	C4	N3	C2	1.2°	0.3°
C4	C5	C9	N8	179.7°	179.2°
C4	C5	C9	N1	0.4°	0.7°
C4	C5	N5	C6	178.0°	167.0°
C5	C4	N3	H3	178.9°	179.7°
N3	C4	C5	C9	0.0°	0.2°
N3	C4	C5	N5	177.5°	179.4°
C4	N3	C2	H3	180.0°	179.9°
C4	N3	C2	N1	2.0°	0.2°
C4	N3	C2	N2	177.9°	179.8°
C5	C9	N8	N1	179.9°	179.9°
C9	C5	N5	C6	4.5°	13.8°
C5	C9	N1	C2	0.4°	0.8°
C5	C9	N8	C7	9.7°	28.3°
C5	C9	N8	HN8	110.3°	151.6°
N5	C5	C9	N8	2.2°	0.1°
N5	C5	C9	N1	178.0°	180.0°
C5	N5	C6	C7	4.7°	1.7°
C5	N5	C6	C10	176.8°	178.3°
N3	C2	N1	C9	1.5°	0.4°
N3	C2	N1	N2	179.9°	180.0°
N3	C2	N2	H21N	179.9°	0.1°
N3	C2	N2	H22N	0.1°	180.0°
N8	C9	N1	C2	179.5°	179.1°
C9	N8	C7	HN8	120.0°	179.9°
C9	N8	C7	C6	16.8°	39.8°
C9	N8	C7	H71	136.8°	159.7°
C9	N8	C7	H72	103.2°	80.1°
C9	N1	C2	N2	178.3°	179.7°
N1	C9	N8	C7	170.2°	151.8°
N1	C9	N8	HN8	69.8°	28.3°
N5	C6	C7	N8	14.8°	27.3°
N5	C6	C7	C10	178.6°	180.0°
N5	C6	C10	N11	84.3°	0.0°
N5	C6	C7	H71	134.8°	147.3°
N5	C6	C7	H72	105.2°	92.5°
N5	C6	C10	H101	35.7°	119.9°
N5	C6	C10	H102	155.7°	120.0°
N1	C2	N3	H3	178.1°	179.7°
N1	C2	N2	H21N	0.0°	179.9°
N1	C2	N2	H22N	180.0°	0.0°
N2	C2	N3	H3	2.1°	0.3°
C2	N2	H21N	H22N	179.9°	179.9°
N8	C7	C6	H71	120.0°	119.9°
N8	C7	C6	H72	120.0°	119.9°
N8	C7	C6	C10	166.7°	152.6°
N8	C7	H71	H72	119.3°	120.2°
C7	C6	C10	N11	94.3°	180.0°
C6	C7	H71	H72	119.4°	120.2°
C7	C6	C10	H101	145.7°	60.0°
C7	C6	C10	H102	25.7°	60.0°
C6	C7	N8	HN8	103.2°	140.2°
C6	C10	N11	H101	120.0°	120.0°
C6	C10	N11	H102	120.0°	120.0°
C6	C10	N11	C15	130.6°	180.0°
C10	C6	C7	H71	46.7°	32.7°
C10	C6	C7	H72	73.3°	87.5°
C6	C10	H101	H102	119.6°	120.1°
C6	C10	N11	H11	109.4°	0.0°
C10	N11	C15	H11	120.0°	180.0°
C10	N11	C15	C16	130.3°	180.0°
C10	N11	C15	C17	48.4°	0.3°
N11	C10	H101	H102	119.7°	119.9°
N11	C15	C16	C17	178.7°	179.7°
N11	C15	C16	C18	179.6°	180.0°
N11	C15	C17	C19	179.6°	180.0°
C15	N11	C10	H101	10.6°	60.0°
C15	N11	C10	H102	109.4°	60.0°
N11	C15	C16	H16	0.4°	0.1°
N11	C15	C17	H17	0.4°	0.0°
C15	C16	C18	H16	180.0°	179.9°
C16	C15	C17	C19	0.9°	0.3°
C15	C16	C18	C20	0.3°	0.1°
C16	C15	N11	H11	109.7°	0.0°
C16	C15	C17	H17	179.0°	179.7°
C15	C16	C18	H18	179.7°	179.9°
C17	C15	C16	C18	1.0°	0.3°
C15	C17	C19	H17	180.0°	180.0°
C15	C17	C19	C20	0.2°	0.1°
C17	C15	N11	H11	71.6°	179.7°
C17	C15	C16	H16	179.0°	179.8°
C15	C17	C19	H19	179.8°	180.0°
C16	C18	C20	H18	180.0°	180.0°
C16	C18	C20	C19	0.4°	0.3°
C16	C18	C20	C21	178.5°	180.0°
C17	C19	C20	C18	0.5°	0.4°
C17	C19	C20	H19	180.0°	179.9°
C17	C19	C20	C21	178.6°	179.9°
C18	C20	C19	C21	178.1°	179.7°
C18	C20	C21	O22	13.4°	0.0°
C18	C20	C21	O23	173.7°	180.0°
C20	C18	C16	H16	179.7°	179.9°
C18	C20	C19	H19	179.5°	179.7°
C19	C20	C21	O22	164.7°	179.7°
C19	C20	C21	O23	8.2°	0.3°
C20	C19	C17	H17	179.8°	179.9°
C19	C20	C18	H18	179.6°	179.7°
C20	C21	O22	O23	172.6°	180.0°
C21	C20	C18	H18	1.5°	0.0°
C21	C20	C19	H19	1.5°	0.1°
C20	C21	O23	H23	172.3°	180.0°
O22	C21	O23	H23	0.0°	0.0°
H71	C7	N8	HN8	16.8°	20.3°
H72	C7	N8	HN8	136.8°	100.0°
H101	C10	N11	H11	130.6°	120.0°
H102	C10	N11	H11	10.6°	120.0°
H16	C16	C18	H18	0.3°	0.1°
H17	C17	C19	H19	0.2°	0.0°

Definition date:	2011-01-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2Y5S