NI8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.56Å	1.51Å
C1	N17	sing	1.45Å	1.46Å
C1	C28	sing	1.52Å	1.53Å
C2	N3	sing	1.45Å	1.46Å
C2	C26	sing	1.53Å	1.53Å
N3	C5	sing	1.46Å	1.46Å
N3	C13	sing	1.37Å	1.33Å
C5	C6	sing	1.51Å	1.52Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C12	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.51Å	1.51Å
C8	C10	doub	1.38Å	1.39Å	Aromatic
C9	O30	sing	1.43Å	1.43Å
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	O14	doub	1.21Å	1.23Å
C13	C15	sing	1.50Å	1.46Å
C15	O16	doub	1.21Å	1.22Å
C15	N17	sing	1.37Å	1.34Å
N17	C18	sing	1.47Å	1.45Å
C18	C19	sing	1.51Å	1.51Å
C19	C20	doub	1.38Å	1.39Å	Aromatic
C19	C25	sing	1.38Å	1.40Å	Aromatic
C20	C21	sing	1.38Å	1.38Å	Aromatic
C21	C22	sing	1.51Å	1.51Å
C21	C23	doub	1.38Å	1.39Å	Aromatic
C22	O29	sing	1.43Å	1.44Å
C23	C24	sing	1.38Å	1.39Å	Aromatic
C24	C25	doub	1.38Å	1.40Å	Aromatic
C26	N27	sing	1.49Å	1.47Å
N27	C28	sing	1.49Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C20	H20	sing	1.08Å	1.08Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C26	H26	sing	1.09Å	1.10Å
C26	H26A	sing	1.09Å	1.10Å
N27	HN27	sing	1.01Å	1.00Å
C28	H28	sing	1.09Å	1.10Å
C28	H28A	sing	1.09Å	1.10Å
O29	HO29	sing	0.97Å	0.95Å
O30	HO30	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N17	106.1°	107.1°
C2	C1	C28	100.8°	102.1°
C1	C2	N3	107.0°	106.7°
C1	C2	C26	100.9°	100.5°
C2	C1	H1	119.8°	109.7°
C1	C2	H2	119.8°	110.5°
N17	C1	C28	117.0°	118.1°
C1	N17	C15	119.7°	114.9°
C1	N17	C18	114.7°	122.5°
N17	C1	H1	104.4°	109.7°
C1	C28	N27	99.5°	105.9°
C28	C1	H1	109.5°	109.7°
C1	C28	H28	112.9°	110.2°
C1	C28	H28A	113.0°	110.1°
N3	C2	C26	118.4°	117.2°
C2	N3	C5	117.6°	122.5°
C2	N3	C13	117.2°	115.0°
N3	C2	H2	102.8°	110.3°
C2	C26	N27	100.5°	103.4°
C26	C2	H2	108.9°	111.0°
C2	C26	H26	112.6°	110.7°
C2	C26	H26A	112.6°	110.6°
C5	N3	C13	124.7°	122.5°
N3	C5	C6	115.6°	109.5°
N3	C5	H5	107.5°	109.5°
N3	C5	H5A	107.4°	109.5°
N3	C13	O14	122.0°	120.7°
N3	C13	C15	117.8°	118.6°
C5	C6	C7	118.2°	120.0°
C5	C6	C12	122.1°	120.0°
C6	C5	H5	107.5°	109.5°
C6	C5	H5A	107.5°	109.5°
C7	C6	C12	119.6°	120.0°
C6	C7	C8	120.4°	120.0°
C6	C7	H7	119.8°	120.0°
C6	C12	C11	119.8°	120.0°
C6	C12	H12	120.1°	120.0°
C7	C8	C9	119.8°	120.0°
C7	C8	C10	120.1°	120.0°
C8	C7	H7	119.8°	120.0°
C9	C8	C10	120.2°	120.0°
C8	C9	O30	106.5°	109.5°
C8	C9	H9	110.5°	109.5°
C8	C9	H9A	110.5°	109.5°
C8	C10	C11	119.8°	120.0°
C8	C10	H10	120.1°	120.0°
O30	C9	H9	110.5°	109.4°
O30	C9	H9A	110.5°	109.5°
C9	O30	HO30	109.5°	114.0°
C10	C11	C12	120.3°	120.0°
C11	C10	H10	120.1°	120.0°
C10	C11	H11	119.8°	120.0°
C12	C11	H11	119.8°	120.0°
C11	C12	H12	120.1°	120.0°
O14	C13	C15	120.2°	120.7°
C13	C15	O16	119.4°	120.8°
C13	C15	N17	118.3°	118.4°
O16	C15	N17	122.2°	120.8°
C15	N17	C18	125.1°	122.5°
N17	C18	C19	116.4°	109.4°
N17	C18	H18	107.3°	109.4°
N17	C18	H18A	107.2°	109.5°
C18	C19	C20	115.7°	120.0°
C18	C19	C25	124.5°	120.0°
C19	C18	H18	107.2°	109.5°
C19	C18	H18A	107.2°	109.5°
C20	C19	C25	119.7°	120.0°
C19	C20	C21	121.0°	120.0°
C19	C20	H20	119.5°	120.0°
C19	C25	C24	119.3°	120.0°
C19	C25	H25	120.3°	120.0°
C20	C21	C22	118.3°	120.0°
C20	C21	C23	119.9°	120.0°
C21	C20	H20	119.5°	120.0°
C22	C21	C23	121.8°	120.0°
C21	C22	O29	109.6°	109.4°
C21	C22	H22	109.4°	109.5°
C21	C22	H22A	109.4°	109.5°
C21	C23	C24	119.6°	120.0°
C21	C23	H23	120.2°	120.0°
O29	C22	H22	109.4°	109.5°
O29	C22	H22A	109.4°	109.5°
C22	O29	HO29	109.5°	114.0°
C23	C24	C25	120.4°	120.0°
C24	C23	H23	120.2°	120.0°
C23	C24	H24	119.8°	119.9°
C25	C24	H24	119.8°	120.0°
C24	C25	H25	120.4°	120.0°
C26	N27	C28	113.0°	108.3°
N27	C26	H26	112.6°	110.6°
N27	C26	H26A	112.6°	110.6°
C26	N27	HN27	108.3°	111.0°
C28	N27	HN27	108.3°	111.0°
N27	C28	H28	113.0°	110.2°
N27	C28	H28A	112.9°	110.2°
H5	C5	H5A	111.4°	109.4°
H9	C9	H9A	108.5°	109.4°
H18	C18	H18A	111.6°	109.5°
H22	C22	H22A	109.5°	109.5°
H26	C26	H26A	106.2°	110.7°
H28	C28	H28A	105.8°	110.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N17	C28	111.4°	114.3°
C2	C1	N17	H1	127.4°	119.0°
C2	C1	C28	H1	127.1°	116.3°
C1	C2	N3	C26	112.9°	111.6°
C1	C2	N3	H2	127.1°	120.1°
C1	C2	C26	H2	126.9°	116.9°
C1	C2	N3	C5	137.9°	135.4°
C1	C2	N3	C13	49.6°	44.7°
C2	C1	N17	C15	36.3°	44.7°
C2	C1	N17	C18	151.9°	135.3°
C1	C2	C26	N27	37.8°	41.1°
C2	C1	C28	N27	41.7°	28.7°
C1	C2	C26	H26	157.8°	159.6°
C1	C2	C26	H26A	82.2°	77.3°
C2	C1	C28	H28	161.7°	147.9°
C2	C1	C28	H28A	78.3°	90.4°
N17	C1	C28	H1	118.5°	126.7°
N17	C1	C2	N3	62.7°	69.7°
N17	C1	C2	C26	172.9°	167.5°
C1	N17	C15	C13	7.2°	2.3°
C1	N17	C15	O16	175.7°	177.5°
C1	N17	C15	C18	171.0°	180.0°
C1	N17	C18	C19	99.8°	90.0°
N17	C1	C28	N27	156.2°	145.8°
N17	C1	C2	H2	53.6°	50.2°
C1	N17	C18	H18	20.2°	150.0°
C1	N17	C18	H18A	140.2°	30.0°
N17	C1	C28	H28	83.8°	95.1°
N17	C1	C28	H28A	36.2°	26.6°
C28	C1	C2	N3	174.9°	165.5°
C28	C1	C2	C26	50.5°	42.8°
C28	C1	N17	C15	147.7°	159.0°
C28	C1	N17	C18	40.4°	21.0°
C1	C28	N27	C26	18.7°	3.1°
C1	C28	N27	H28	120.0°	119.1°
C1	C28	N27	H28A	120.0°	119.0°
C28	C1	C2	H2	68.8°	74.5°
C1	C28	N27	HN27	138.7°	125.2°
C1	C28	H28	H28A	124.0°	121.7°
N3	C2	C26	H2	116.8°	128.0°
C2	N3	C5	C13	172.0°	180.0°
C2	N3	C5	C6	100.1°	90.0°
C2	N3	C13	O14	173.1°	177.8°
C2	N3	C13	C15	5.6°	2.2°
N3	C2	C26	N27	154.1°	156.2°
N3	C2	C1	H1	54.9°	49.3°
C2	N3	C5	H5	19.9°	150.0°
C2	N3	C5	H5A	139.9°	30.0°
N3	C2	C26	H26	85.9°	85.3°
N3	C2	C26	H26A	34.1°	37.8°
C26	C2	N3	C5	25.0°	23.8°
C26	C2	N3	C13	162.5°	156.3°
C2	C26	N27	H26	120.0°	118.5°
C2	C26	N27	H26A	120.0°	118.5°
C2	C26	N27	C28	11.8°	24.3°
C26	C2	C1	H1	69.5°	73.5°
C2	C26	H26	H26A	123.7°	123.0°
C2	C26	N27	HN27	108.1°	97.8°
N3	C5	C6	H5	120.0°	120.0°
N3	C5	C6	H5A	120.0°	120.0°
N3	C5	C6	C7	174.0°	90.0°
N3	C5	C6	C12	5.8°	90.3°
C5	N3	C13	O14	1.1°	2.3°
C5	N3	C13	C15	177.6°	177.8°
C5	N3	C2	H2	95.0°	104.6°
N3	C5	H5	H5A	117.4°	120.0°
C13	N3	C5	C6	87.9°	89.9°
N3	C13	O14	C15	178.6°	180.0°
N3	C13	C15	O16	157.4°	150.1°
N3	C13	C15	N17	25.4°	29.8°
C13	N3	C2	H2	77.5°	75.4°
C13	N3	C5	H5	152.1°	30.1°
C13	N3	C5	H5A	32.1°	150.0°
C5	C6	C7	C12	179.8°	179.7°
C5	C6	C7	C8	179.5°	180.0°
C5	C6	C12	C11	179.4°	179.8°
C6	C5	H5	H5A	117.5°	120.0°
C5	C6	C7	H7	0.5°	0.1°
C5	C6	C12	H12	0.6°	0.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	179.6°	179.9°
C6	C7	C8	C10	0.1°	0.1°
C7	C6	C12	C11	0.8°	0.5°
C7	C6	C5	H5	66.0°	30.0°
C7	C6	C5	H5A	54.1°	150.0°
C7	C6	C12	H12	179.2°	179.7°
C12	C6	C7	C8	0.6°	0.3°
C6	C12	C11	C10	0.5°	0.4°
C6	C12	C11	H12	180.0°	179.8°
C12	C6	C5	H5	114.2°	149.7°
C12	C6	C5	H5A	125.8°	29.7°
C12	C6	C7	H7	179.3°	179.8°
C6	C12	C11	H11	179.5°	179.7°
C7	C8	C9	C10	179.8°	180.0°
C7	C8	C9	O30	74.5°	90.0°
C7	C8	C10	C11	0.1°	0.0°
C7	C8	C9	H9	45.5°	150.0°
C7	C8	C9	H9A	165.6°	30.0°
C7	C8	C10	H10	179.9°	180.0°
C8	C9	O30	H9	120.0°	120.0°
C8	C9	O30	H9A	120.0°	120.0°
C9	C8	C10	C11	179.9°	180.0°
C9	C8	C7	H7	0.4°	0.0°
C8	C9	H9	H9A	121.2°	120.0°
C9	C8	C10	H10	0.1°	0.0°
C8	C9	O30	HO30	180.0°	179.9°
C10	C8	C9	O30	105.3°	90.0°
C8	C10	C11	H10	180.0°	180.0°
C8	C10	C11	C12	0.1°	0.2°
C10	C8	C7	H7	179.8°	180.0°
C10	C8	C9	H9	134.7°	30.0°
C10	C8	C9	H9A	14.7°	150.0°
C8	C10	C11	H11	179.9°	180.0°
O30	C9	H9	H9A	121.2°	120.0°
C10	C11	C12	H11	180.0°	179.8°
C10	C11	C12	H12	179.5°	179.7°
C12	C11	C10	H10	179.9°	179.8°
O14	C13	C15	O16	21.3°	30.0°
O14	C13	C15	N17	155.9°	150.1°
C13	C15	O16	N17	177.1°	179.9°
C13	C15	N17	C18	163.8°	177.7°
O16	C15	N17	C18	13.4°	2.5°
C15	N17	C18	C19	88.8°	90.0°
C15	N17	C1	H1	91.2°	74.3°
C15	N17	C18	H18	151.2°	30.0°
C15	N17	C18	H18A	31.2°	150.0°
N17	C18	C19	H18	120.0°	119.9°
N17	C18	C19	H18A	120.0°	120.0°
N17	C18	C19	C20	176.5°	90.0°
N17	C18	C19	C25	3.8°	90.3°
C18	N17	C1	H1	80.7°	105.7°
N17	C18	H18	H18A	117.2°	120.0°
C18	C19	C20	C25	179.7°	179.7°
C18	C19	C20	C21	180.0°	180.0°
C18	C19	C25	C24	180.0°	179.8°
C19	C18	H18	H18A	117.1°	120.0°
C18	C19	C20	H20	0.0°	0.0°
C18	C19	C25	H25	0.1°	0.1°
C19	C20	C21	H20	180.0°	180.0°
C19	C20	C21	C22	179.3°	180.0°
C19	C20	C21	C23	0.5°	0.0°
C20	C19	C25	C24	0.4°	0.5°
C20	C19	C18	H18	56.5°	29.9°
C20	C19	C18	H18A	63.4°	150.0°
C20	C19	C25	H25	179.6°	179.8°
C25	C19	C20	C21	0.3°	0.3°
C19	C25	C24	C23	0.4°	0.5°
C19	C25	C24	H25	180.0°	179.7°
C25	C19	C18	H18	123.8°	149.7°
C25	C19	C18	H18A	116.2°	29.7°
C25	C19	C20	H20	179.7°	179.7°
C19	C25	C24	H24	179.6°	179.7°
C20	C21	C22	C23	178.7°	180.0°
C20	C21	C22	O29	28.8°	90.0°
C20	C21	C23	C24	1.3°	0.0°
C20	C21	C22	H22	91.2°	150.0°
C20	C21	C22	H22A	148.8°	30.0°
C20	C21	C23	H23	178.7°	179.9°
C21	C22	O29	H22	120.0°	120.0°
C21	C22	O29	H22A	120.0°	120.0°
C22	C21	C23	C24	180.0°	180.0°
C22	C21	C20	H20	0.7°	0.1°
C21	C22	H22	H22A	119.9°	120.0°
C22	C21	C23	H23	0.0°	0.0°
C21	C22	O29	HO29	180.0°	179.9°
C23	C21	C22	O29	149.9°	90.0°
C21	C23	C24	H23	180.0°	180.0°
C21	C23	C24	C25	1.3°	0.2°
C23	C21	C20	H20	179.5°	180.0°
C23	C21	C22	H22	90.1°	30.0°
C23	C21	C22	H22A	29.9°	150.0°
C21	C23	C24	H24	178.7°	180.0°
O29	C22	H22	H22A	120.0°	120.0°
C23	C24	C25	H24	180.0°	179.8°
C23	C24	C25	H25	179.6°	179.8°
C25	C24	C23	H23	178.7°	179.8°
C26	N27	C28	HN27	120.0°	122.1°
N27	C26	C2	H2	89.1°	75.8°
N27	C26	H26	H26A	123.6°	123.0°
C26	N27	C28	H28	138.6°	122.2°
C26	N27	C28	H28A	101.4°	115.9°
N27	C28	C1	H1	85.4°	87.6°
C28	N27	C26	H26	131.8°	142.8°
C28	N27	C26	H26A	108.1°	94.1°
N27	C28	H28	H28A	124.0°	121.9°
H1	C1	C2	H2	171.2°	169.2°
H1	C1	C28	H28	34.6°	31.6°
H1	C1	C28	H28A	154.6°	153.3°
H2	C2	C26	H26	30.9°	42.7°
H2	C2	C26	H26A	150.9°	165.8°
H9	C9	O30	HO30	60.0°	60.1°
H9A	C9	O30	HO30	60.0°	59.9°
H10	C10	C11	H11	0.1°	0.0°
H11	C11	C12	H12	0.5°	0.1°
H22	C22	O29	HO29	60.0°	60.0°
H22A	C22	O29	HO29	60.0°	60.1°
H23	C23	C24	H24	1.3°	0.0°
H24	C24	C25	H25	0.4°	0.0°
H26	C26	N27	HN27	11.8°	20.7°
H26A	C26	N27	HN27	131.9°	143.8°
HN27	N27	C28	H28	101.3°	115.7°
HN27	N27	C28	H28A	18.7°	6.2°

Definition date:	2011-02-19
Last modified:	2012-02-10
Release status:	REL
Processing site:	PDBJ
Derived from:	3QP0