8H1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.43Å
N1	C7	doub	1.33Å	1.36Å	Aromatic
N1	C8	sing	1.32Å	1.35Å	Aromatic
O1	C2	sing	1.36Å	1.37Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	C13	sing	1.40Å	1.41Å	Aromatic
N2	C10	doub	1.30Å	1.34Å	Aromatic
N2	C11	sing	1.34Å	1.34Å	Aromatic
O2	C13	sing	1.36Å	1.38Å
O2	C14	sing	1.43Å	1.43Å
C3	C4	sing	1.39Å	1.43Å	Aromatic
N3	C8	sing	1.38Å	1.39Å
O3	C17	sing	1.36Å	1.36Å
O3	C20	sing	1.43Å	1.43Å
C4	C5	sing	1.46Å	1.45Å	Aromatic
C4	C11	doub	1.42Å	1.41Å	Aromatic
N4	C18	doub	1.32Å	1.35Å	Aromatic
N4	C19	sing	1.32Å	1.36Å	Aromatic
C5	C6	doub	1.39Å	1.42Å	Aromatic
C5	C9	sing	1.42Å	1.42Å	Aromatic
N5	C21	sing	1.47Å	1.50Å
C6	C7	sing	1.39Å	1.40Å	Aromatic
C7	C15	sing	1.48Å	1.48Å	Aromatic
C8	C9	doub	1.41Å	1.42Å	Aromatic
C9	C10	sing	1.41Å	1.40Å	Aromatic
C11	C12	sing	1.40Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.40Å	Aromatic
C15	C16	sing	1.40Å	1.40Å	Aromatic
C15	C19	doub	1.39Å	1.40Å	Aromatic
C16	C17	doub	1.39Å	1.40Å	Aromatic
C17	C18	sing	1.39Å	1.38Å	Aromatic
C20	C21	sing	1.53Å	1.54Å
C21	C22	sing	1.53Å	1.55Å
C22	C23	sing	1.51Å	1.51Å
C23	C24	doub	1.38Å	1.41Å	Aromatic
C23	C28	sing	1.38Å	1.41Å	Aromatic
C24	C25	sing	1.38Å	1.40Å	Aromatic
C25	C26	doub	1.38Å	1.40Å	Aromatic
C26	C27	sing	1.38Å	1.40Å	Aromatic
C27	C28	doub	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN3A	sing	0.97Å	1.00Å
N5	HN5	sing	1.01Å	1.00Å
N5	HN5A	sing	1.01Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C21	H21	sing	1.09Å	1.10Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C24	H24	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	120.3°	117.0°
O1	C1	H1	109.5°	109.5°
O1	C1	H1A	109.5°	109.5°
O1	C1	H1B	109.5°	109.4°
C7	N1	C8	120.3°	122.5°
N1	C7	C6	120.8°	121.4°
N1	C7	C15	115.4°	119.3°
N1	C8	N3	116.9°	120.0°
N1	C8	C9	121.4°	120.0°
O1	C2	C3	125.2°	119.9°
O1	C2	C13	115.7°	119.9°
C3	C2	C13	119.1°	120.3°
C2	C3	C4	122.4°	119.8°
C2	C3	H3	118.8°	120.1°
C2	C13	O2	115.9°	119.7°
C2	C13	C12	118.8°	120.7°
C10	N2	C11	119.1°	123.5°
N2	C10	C9	125.0°	121.7°
N2	C10	H10	117.5°	119.2°
N2	C11	C4	122.5°	120.3°
N2	C11	C12	117.4°	120.7°
C13	O2	C14	120.6°	117.0°
O2	C13	C12	125.2°	119.7°
O2	C14	H14	109.5°	109.5°
O2	C14	H14A	109.5°	109.5°
O2	C14	H14B	109.4°	109.4°
C3	C4	C5	125.1°	121.9°
C3	C4	C11	117.3°	120.2°
C4	C3	H3	118.8°	120.1°
N3	C8	C9	121.7°	120.0°
C8	N3	HN3	109.5°	120.0°
C8	N3	HN3A	109.4°	120.0°
C17	O3	C20	121.8°	117.0°
O3	C17	C16	117.9°	120.4°
O3	C17	C18	124.3°	120.4°
O3	C20	C21	107.1°	109.5°
O3	C20	H20	110.3°	109.5°
O3	C20	H20A	110.3°	109.4°
C5	C4	C11	117.6°	117.9°
C4	C5	C6	123.8°	123.3°
C4	C5	C9	119.4°	117.7°
C4	C11	C12	120.1°	119.1°
C18	N4	C19	116.4°	121.9°
N4	C18	C17	123.8°	121.0°
N4	C18	H18	118.1°	119.5°
N4	C19	C15	125.9°	120.7°
N4	C19	H19	117.1°	119.6°
C6	C5	C9	116.9°	118.9°
C5	C6	C7	121.0°	118.6°
C5	C6	H6	119.5°	120.7°
C5	C9	C8	119.7°	118.6°
C5	C9	C10	116.4°	118.9°
N5	C21	C20	107.6°	109.5°
N5	C21	C22	108.4°	109.5°
C21	N5	HN5	109.5°	111.0°
C21	N5	HN5A	109.5°	111.0°
N5	C21	H21	114.3°	109.5°
C6	C7	C15	123.8°	119.3°
C7	C6	H6	119.5°	120.7°
C7	C15	C16	123.7°	120.5°
C7	C15	C19	121.6°	120.5°
C8	C9	C10	123.9°	122.5°
C9	C10	H10	117.5°	119.1°
C11	C12	C13	122.3°	120.0°
C11	C12	H12	118.8°	120.0°
C13	C12	H12	118.9°	120.0°
C16	C15	C19	114.7°	119.0°
C15	C16	C17	121.5°	118.2°
C15	C16	H16	119.3°	120.9°
C15	C19	H19	117.1°	119.6°
C16	C17	C18	117.8°	119.2°
C17	C16	H16	119.3°	120.9°
C17	C18	H18	118.1°	119.5°
C20	C21	C22	116.8°	109.5°
C21	C20	H20	110.3°	109.5°
C21	C20	H20A	110.2°	109.5°
C20	C21	H21	105.4°	109.5°
C21	C22	C23	117.0°	109.5°
C22	C21	H21	104.5°	109.4°
C21	C22	H22	107.0°	109.5°
C21	C22	H22A	107.0°	109.5°
C22	C23	C24	120.2°	120.0°
C22	C23	C28	120.6°	120.0°
C23	C22	H22	107.0°	109.5°
C23	C22	H22A	107.0°	109.4°
C24	C23	C28	119.3°	120.0°
C23	C24	C25	120.3°	120.0°
C23	C24	H24	119.8°	120.0°
C23	C28	C27	120.3°	120.0°
C23	C28	H28	119.8°	120.0°
C24	C25	C26	119.7°	120.0°
C25	C24	H24	119.8°	120.0°
C24	C25	H25	120.1°	119.9°
C25	C26	C27	120.5°	120.0°
C26	C25	H25	120.1°	120.1°
C25	C26	H26	119.8°	120.0°
C26	C27	C28	119.9°	120.0°
C27	C26	H26	119.8°	120.0°
C26	C27	H27	120.0°	120.0°
C28	C27	H27	120.0°	120.0°
C27	C28	H28	119.9°	120.0°
H1	C1	H1A	109.5°	109.5°
H1	C1	H1B	109.4°	109.5°
H1A	C1	H1B	109.5°	109.4°
HN3	N3	HN3A	109.5°	120.0°
HN5	N5	HN5A	109.5°	111.0°
H14	C14	H14A	109.5°	109.5°
H14	C14	H14B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
H20	C20	H20A	108.7°	109.5°
H22	C22	H22A	111.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	10.1°	0.0°
C1	O1	C2	C13	169.7°	180.0°
O1	C1	H1	H1A	120.0°	120.0°
O1	C1	H1	H1B	120.0°	120.0°
O1	C1	H1A	H1B	120.0°	120.0°
C7	N1	C8	N3	179.9°	179.9°
N1	C7	C6	C5	0.1°	0.1°
N1	C7	C6	C15	179.6°	180.0°
C7	N1	C8	C9	0.2°	0.1°
N1	C7	C15	C16	151.6°	0.1°
N1	C7	C15	C19	29.0°	180.0°
N1	C7	C6	H6	179.9°	180.0°
N1	C8	N3	C9	179.8°	179.8°
N1	C8	C9	C5	0.3°	0.1°
C8	N1	C7	C6	0.4°	0.1°
C8	N1	C7	C15	179.3°	179.9°
N1	C8	C9	C10	179.4°	179.9°
N1	C8	N3	HN3	0.0°	0.1°
N1	C8	N3	HN3A	120.0°	180.0°
O1	C2	C3	C13	179.8°	180.0°
O1	C2	C13	O2	0.1°	0.0°
O1	C2	C3	C4	179.5°	180.0°
O1	C2	C13	C12	179.6°	180.0°
C2	O1	C1	H1	180.0°	180.0°
C2	O1	C1	H1A	60.0°	60.0°
C2	O1	C1	H1B	60.0°	60.0°
O1	C2	C3	H3	0.5°	0.0°
C3	C2	C13	O2	179.9°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	180.0°	180.0°
C2	C3	C4	C11	0.3°	0.0°
C3	C2	C13	C12	0.2°	0.0°
C2	C13	O2	C12	179.7°	179.9°
C2	C13	O2	C14	167.8°	180.0°
C13	C2	C3	C4	0.3°	0.0°
C2	C13	C12	C11	0.1°	0.0°
C13	C2	C3	H3	179.7°	180.0°
C2	C13	C12	H12	180.0°	180.0°
C10	N2	C11	C4	0.1°	0.0°
N2	C10	C9	C5	0.7°	0.0°
N2	C10	C9	C8	179.8°	180.0°
N2	C10	C9	H10	180.0°	179.9°
C10	N2	C11	C12	179.9°	180.0°
N2	C11	C4	C3	179.8°	180.0°
N2	C11	C4	C5	0.1°	0.0°
N2	C11	C4	C12	180.0°	180.0°
C11	N2	C10	C9	0.5°	0.0°
N2	C11	C12	C13	179.9°	180.0°
C11	N2	C10	H10	179.5°	180.0°
N2	C11	C12	H12	0.1°	0.0°
O2	C13	C12	C11	179.7°	180.0°
O2	C13	C12	H12	0.3°	0.0°
C13	O2	C14	H14	180.0°	180.0°
C13	O2	C14	H14A	60.0°	60.0°
C13	O2	C14	H14B	60.0°	60.0°
C14	O2	C13	C12	12.5°	0.1°
O2	C14	H14	H14A	120.0°	120.0°
O2	C14	H14	H14B	120.0°	120.0°
O2	C14	H14A	H14B	119.9°	120.0°
C3	C4	C5	C11	179.7°	179.9°
C3	C4	C5	C6	0.2°	0.1°
C3	C4	C5	C9	179.6°	180.0°
C3	C4	C11	C12	0.1°	0.0°
N3	C8	C9	C5	179.4°	179.9°
N3	C8	C9	C10	0.4°	0.1°
C8	N3	HN3	HN3A	120.0°	179.9°
O3	C17	C18	N4	179.0°	180.0°
O3	C17	C16	C15	179.3°	180.0°
O3	C17	C16	C18	179.4°	180.0°
C17	O3	C20	C21	158.6°	180.0°
O3	C17	C16	H16	0.8°	0.0°
O3	C17	C18	H18	1.0°	0.1°
C17	O3	C20	H20	38.6°	60.0°
C17	O3	C20	H20A	81.4°	60.0°
O3	C20	C21	N5	49.2°	65.1°
C20	O3	C17	C16	13.4°	180.0°
C20	O3	C17	C18	167.2°	0.1°
O3	C20	C21	H20	120.0°	120.0°
O3	C20	C21	H20A	120.0°	119.9°
O3	C20	C21	C22	72.9°	175.0°
O3	C20	H20	H20A	121.0°	119.9°
O3	C20	C21	H21	171.6°	55.0°
C4	C5	C6	C9	179.8°	179.9°
C4	C5	C6	C7	179.9°	180.0°
C4	C5	C9	C8	179.7°	180.0°
C4	C5	C9	C10	0.5°	0.0°
C5	C4	C11	C12	179.9°	180.0°
C5	C4	C3	H3	0.0°	0.1°
C4	C5	C6	H6	0.1°	0.1°
C11	C4	C5	C6	179.9°	179.9°
C11	C4	C5	C9	0.1°	0.0°
C4	C11	C12	C13	0.0°	0.0°
C11	C4	C3	H3	179.7°	180.0°
C4	C11	C12	H12	180.0°	180.0°
C18	N4	C19	C15	0.9°	0.1°
N4	C18	C17	C16	0.3°	0.0°
N4	C18	C17	H18	180.0°	179.9°
C18	N4	C19	H19	179.1°	179.9°
N4	C19	C15	C7	179.9°	180.0°
N4	C19	C15	C16	0.7°	0.1°
N4	C19	C15	H19	180.0°	179.9°
C19	N4	C18	C17	0.7°	0.0°
C19	N4	C18	H18	179.3°	180.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C15	179.5°	179.9°
C6	C5	C9	C8	0.6°	0.1°
C6	C5	C9	C10	179.7°	179.9°
C9	C5	C6	C7	0.4°	0.1°
C5	C9	C8	C10	179.1°	180.0°
C9	C5	C6	H6	179.6°	180.0°
C5	C9	C10	H10	179.3°	180.0°
N5	C21	C20	C22	122.1°	120.0°
N5	C21	C20	H21	122.4°	120.1°
N5	C21	C22	H21	122.3°	120.0°
N5	C21	C22	C23	96.3°	65.0°
C21	N5	HN5	HN5A	120.0°	124.0°
N5	C21	C20	H20	169.2°	55.0°
N5	C21	C20	H20A	70.8°	175.0°
N5	C21	C22	H22	143.7°	55.0°
N5	C21	C22	H22A	23.7°	175.0°
C6	C7	C15	C16	28.7°	179.9°
C6	C7	C15	C19	150.6°	0.0°
C7	C15	C16	C19	179.4°	179.9°
C7	C15	C16	C17	179.7°	180.0°
C15	C7	C6	H6	0.4°	0.0°
C7	C15	C16	H16	0.3°	0.0°
C7	C15	C19	H19	0.2°	0.1°
C9	C8	N3	HN3	179.8°	180.0°
C9	C8	N3	HN3A	59.8°	0.2°
C8	C9	C10	H10	0.2°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.2°	0.0°
C16	C15	C19	H19	179.2°	179.9°
C19	C15	C16	C17	0.3°	0.1°
C19	C15	C16	H16	179.6°	180.0°
C16	C17	C18	H18	179.6°	180.0°
C18	C17	C16	H16	179.8°	180.0°
C20	C21	C22	H21	116.0°	120.0°
C20	C21	C22	C23	25.4°	175.0°
C20	C21	N5	HN5	180.0°	60.0°
C20	C21	N5	HN5A	60.0°	176.0°
C21	C20	H20	H20A	120.9°	120.0°
C20	C21	C22	H22	94.6°	65.0°
C20	C21	C22	H22A	145.4°	55.0°
C21	C22	C23	H22	120.0°	120.0°
C21	C22	C23	H22A	120.0°	120.0°
C21	C22	C23	C24	91.7°	90.0°
C21	C22	C23	C28	87.7°	90.3°
C22	C21	N5	HN5	52.8°	60.0°
C22	C21	N5	HN5A	172.8°	64.0°
C22	C21	C20	H20	47.1°	65.0°
C22	C21	C20	H20A	167.1°	55.0°
C21	C22	H22	H22A	116.9°	120.0°
C22	C23	C24	C28	179.5°	179.7°
C22	C23	C24	C25	179.7°	180.0°
C22	C23	C28	C27	179.6°	179.8°
C23	C22	C21	H21	141.4°	55.0°
C23	C22	H22	H22A	116.9°	120.0°
C22	C23	C24	H24	0.3°	0.0°
C22	C23	C28	H28	0.4°	0.0°
C23	C24	C25	H24	180.0°	180.0°
C23	C24	C25	C26	0.0°	0.1°
C24	C23	C28	C27	0.1°	0.5°
C24	C23	C22	H22	148.2°	30.0°
C24	C23	C22	H22A	28.2°	150.0°
C23	C24	C25	H25	179.9°	179.9°
C24	C23	C28	H28	179.9°	179.7°
C28	C23	C24	C25	0.2°	0.3°
C23	C28	C27	C26	0.2°	0.5°
C23	C28	C27	H28	180.0°	179.8°
C28	C23	C22	H22	32.3°	149.7°
C28	C23	C22	H22A	152.3°	29.7°
C28	C23	C24	H24	179.8°	179.7°
C23	C28	C27	H27	179.8°	179.7°
C24	C25	C26	H25	180.0°	180.0°
C24	C25	C26	C27	0.3°	0.0°
C24	C25	C26	H26	179.7°	179.9°
C25	C26	C27	H26	180.0°	179.9°
C25	C26	C27	C28	0.4°	0.2°
C26	C25	C24	H24	180.0°	180.0°
C25	C26	C27	H27	179.5°	179.9°
C26	C27	C28	H27	180.0°	179.9°
C27	C26	C25	H25	179.6°	180.0°
C26	C27	C28	H28	179.8°	179.8°
C28	C27	C26	H26	179.6°	179.9°
H1	C1	H1A	H1B	120.0°	120.0°
HN5	N5	C21	H21	63.3°	180.0°
HN5A	N5	C21	H21	56.7°	56.0°
H14	C14	H14A	H14B	120.1°	120.1°
H20	C20	C21	H21	68.4°	175.0°
H20A	C20	C21	H21	51.6°	64.9°
H21	C21	C22	H22	21.4°	175.0°
H21	C21	C22	H22A	98.6°	65.0°
H24	C24	C25	H25	0.1°	0.0°
H25	C25	C26	H26	0.4°	0.0°
H26	C26	C27	H27	0.5°	0.0°
H27	C27	C28	H28	0.2°	0.1°

Definition date:	2009-08-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3ION