YKI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C1	doub	1.37Å	1.42Å	Aromatic
C1	N1	sing	1.32Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
N1	C2	doub	1.32Å	1.39Å	Aromatic
C6	C2	sing	1.39Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C4	N2	sing	1.37Å	1.34Å	Aromatic
C6	N2	sing	1.38Å	1.37Å	Aromatic
C3	C5	sing	1.40Å	1.41Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
N3	C5	sing	1.35Å	1.37Å	Aromatic
N3	C4	doub	1.31Å	1.36Å	Aromatic
C7	C4	sing	1.48Å	1.45Å	Aromatic
C11	N4	sing	1.35Å	1.35Å
C16	N4	sing	1.46Å	1.16Å
N4	HN4	sing	0.97Å	1.00Å
C5	C6	doub	1.41Å	1.45Å	Aromatic
C26	N5	doub	1.32Å	1.40Å	Aromatic
N5	C15	sing	1.32Å	1.39Å	Aromatic
C27	N6	sing	1.37Å	1.38Å	Aromatic
N6	C26	sing	1.38Å	1.38Å	Aromatic
C18	C7	doub	1.41Å	1.53Å	Aromatic
C7	C10	sing	1.39Å	1.42Å	Aromatic
C17	C8	doub	1.38Å	1.44Å	Aromatic
C8	C9	sing	1.38Å	1.43Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	doub	1.38Å	1.43Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
O13	C11	doub	1.22Å	1.24Å
C11	C12	sing	1.48Å	1.51Å
C25	C12	doub	1.41Å	1.49Å	Aromatic
C12	C14	sing	1.40Å	1.44Å	Aromatic
C14	C15	doub	1.38Å	1.44Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C19	C16	sing	1.51Å	1.56Å
C16	C17	sing	1.51Å	1.48Å
C16	H16	sing	1.09Å	1.10Å
C17	C18	sing	1.39Å	1.40Å	Aromatic
C20	C18	sing	1.48Å	1.48Å	Aromatic
C24	C19	doub	1.38Å	1.45Å	Aromatic
C19	C20	sing	1.39Å	1.44Å	Aromatic
C21	C20	doub	1.40Å	1.46Å	Aromatic
C22	C21	sing	1.38Å	1.43Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C23	C22	doub	1.38Å	1.46Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C23	C24	sing	1.38Å	1.43Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C28	C25	sing	1.46Å	1.44Å	Aromatic
C25	C26	sing	1.41Å	1.38Å	Aromatic
C28	C27	doub	1.35Å	1.41Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
N6	HN6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C1	N1	121.7°	121.5°
C3	C1	H1	119.2°	119.2°
C1	C3	C5	117.7°	118.8°
C1	C3	H3	121.2°	120.6°
N1	C1	H1	119.1°	119.3°
C1	N1	C2	121.4°	122.3°
N1	C2	C6	119.0°	120.2°
N1	C2	H2	120.5°	119.9°
C6	C2	H2	120.5°	119.9°
C2	C6	N2	133.7°	134.9°
C2	C6	C5	119.6°	119.0°
C4	N2	C6	108.4°	107.1°
N2	C4	N3	110.3°	109.8°
N2	C4	C7	122.8°	125.1°
C4	N2	HN2	125.8°	126.4°
N2	C6	C5	106.7°	106.1°
C6	N2	HN2	125.8°	126.4°
C5	C3	H3	121.2°	120.6°
C3	C5	N3	133.6°	134.6°
C3	C5	C6	120.6°	118.1°
C5	N3	C4	108.8°	109.7°
N3	C5	C6	105.8°	107.3°
N3	C4	C7	126.9°	125.1°
C4	C7	C18	124.7°	120.1°
C4	C7	C10	117.2°	120.2°
C11	N4	C16	135.4°	120.0°
C11	N4	HN4	112.3°	120.0°
N4	C11	O13	116.2°	120.0°
N4	C11	C12	123.6°	120.0°
C16	N4	HN4	112.3°	120.0°
N4	C16	C19	123.8°	110.1°
N4	C16	C17	117.5°	110.1°
N4	C16	H16	88.7°	110.2°
C26	N5	C15	122.1°	122.1°
N5	C26	N6	126.9°	133.2°
N5	C26	C25	121.2°	119.9°
N5	C15	C14	120.5°	121.8°
N5	C15	H15	119.7°	119.1°
C27	N6	C26	106.5°	110.0°
N6	C27	C28	109.5°	109.9°
N6	C27	H27	125.3°	125.0°
C27	N6	HN6	126.7°	125.0°
N6	C26	C25	111.9°	106.9°
C26	N6	HN6	126.8°	125.0°
C18	C7	C10	118.1°	119.7°
C7	C18	C17	118.6°	119.3°
C7	C18	C20	133.7°	131.2°
C7	C10	C9	121.9°	120.0°
C7	C10	H10	119.0°	120.0°
C17	C8	C9	120.7°	120.4°
C17	C8	H8	119.7°	119.8°
C8	C17	C16	124.3°	132.1°
C8	C17	C18	121.2°	120.3°
C9	C8	H8	119.6°	119.9°
C8	C9	C10	119.5°	120.3°
C8	C9	H9	120.3°	119.9°
C10	C9	H9	120.2°	119.8°
C9	C10	H10	119.0°	120.0°
O13	C11	C12	120.2°	120.0°
C11	C12	C25	115.2°	121.2°
C11	C12	C14	125.2°	121.1°
C25	C12	C14	119.6°	117.7°
C12	C25	C28	135.7°	134.4°
C12	C25	C26	118.6°	119.3°
C12	C14	C15	118.0°	119.2°
C12	C14	H14	121.0°	120.4°
C15	C14	H14	121.0°	120.4°
C14	C15	H15	119.8°	119.1°
C19	C16	C17	100.1°	106.0°
C19	C16	H16	110.0°	110.1°
C16	C19	C24	128.4°	132.2°
C16	C19	C20	110.7°	107.5°
C17	C16	H16	117.6°	110.2°
C16	C17	C18	114.5°	107.6°
C17	C18	C20	107.7°	109.5°
C18	C20	C19	107.0°	109.4°
C18	C20	C21	134.3°	131.2°
C24	C19	C20	120.9°	120.3°
C19	C24	C23	119.9°	120.1°
C19	C24	H24	120.0°	120.0°
C19	C20	C21	118.7°	119.4°
C20	C21	C22	120.6°	119.9°
C20	C21	H21	119.7°	120.0°
C22	C21	H21	119.7°	120.0°
C21	C22	C23	119.7°	120.3°
C21	C22	H22	120.1°	119.9°
C23	C22	H22	120.1°	119.9°
C22	C23	C24	120.1°	120.1°
C22	C23	H23	119.9°	119.9°
C24	C23	H23	120.0°	120.0°
C23	C24	H24	120.1°	119.9°
C28	C25	C26	105.6°	106.3°
C25	C28	C27	106.5°	106.9°
C25	C28	H28	126.7°	126.5°
C28	C27	H27	125.2°	125.1°
C27	C28	H28	126.8°	126.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C1	N1	H1	180.0°	179.6°
C3	C1	N1	C2	0.3°	0.3°
C1	C3	C5	H3	180.0°	180.0°
C1	C3	C5	N3	179.8°	179.9°
C1	C3	C5	C6	0.5°	0.5°
C1	N1	C2	C6	0.2°	0.0°
C1	N1	C2	H2	179.8°	180.0°
N1	C1	C3	C5	0.4°	0.0°
N1	C1	C3	H3	179.6°	180.0°
H1	C1	N1	C2	179.7°	179.9°
H1	C1	C3	C5	179.6°	179.7°
H1	C1	C3	H3	0.4°	0.3°
N1	C2	C6	H2	180.0°	180.0°
N1	C2	C6	N2	179.7°	179.6°
N1	C2	C6	C5	0.4°	0.5°
C2	C6	N2	C4	179.6°	179.1°
C2	C6	N2	C5	179.4°	179.1°
C2	C6	C5	C3	0.5°	0.7°
C2	C6	C5	N3	179.8°	179.7°
C2	C6	N2	HN2	0.4°	0.9°
H2	C2	C6	N2	0.4°	0.5°
H2	C2	C6	C5	179.7°	179.5°
C4	N2	C6	HN2	180.0°	180.0°
N2	C4	N3	C5	0.1°	0.6°
N2	C4	N3	C7	179.3°	179.4°
C4	N2	C6	C5	0.2°	0.0°
N2	C4	C7	C18	131.1°	150.0°
N2	C4	C7	C10	49.2°	29.7°
N2	C6	C5	C3	180.0°	180.0°
N2	C6	C5	N3	0.3°	0.4°
C6	N2	C4	N3	0.1°	0.4°
C6	N2	C4	C7	179.4°	179.8°
C3	C5	N3	C6	179.7°	179.5°
C3	C5	N3	C4	179.9°	179.9°
H3	C3	C5	N3	0.2°	0.1°
H3	C3	C5	C6	179.5°	179.6°
C5	N3	C4	C7	179.1°	180.0°
C4	N3	C5	C6	0.3°	0.6°
N3	C4	C7	C18	49.7°	30.7°
N3	C4	C7	C10	130.0°	149.6°
N3	C4	N2	HN2	179.9°	179.6°
C4	C7	C18	C10	179.7°	179.7°
C4	C7	C10	C9	179.4°	180.0°
C4	C7	C10	H10	0.6°	0.0°
C4	C7	C18	C17	179.2°	180.0°
C4	C7	C18	C20	0.2°	0.0°
C7	C4	N2	HN2	0.6°	0.2°
C11	N4	C16	HN4	180.0°	180.0°
N4	C11	O13	C12	178.7°	180.0°
N4	C11	C12	C25	137.0°	179.9°
N4	C11	C12	C14	43.3°	0.1°
C11	N4	C16	C19	89.4°	88.4°
C11	N4	C16	C17	144.7°	155.0°
C11	N4	C16	H16	24.0°	33.3°
N4	C16	C17	C8	42.8°	60.9°
C16	N4	C11	O13	0.6°	0.0°
C16	N4	C11	C12	178.0°	180.0°
N4	C16	C19	C17	133.1°	119.1°
N4	C16	C19	H16	102.4°	121.7°
N4	C16	C17	H16	104.1°	121.8°
N4	C16	C17	C18	137.2°	118.8°
N4	C16	C19	C24	46.8°	61.0°
N4	C16	C19	C20	133.8°	118.9°
HN4	N4	C11	O13	179.4°	180.0°
HN4	N4	C11	C12	2.0°	0.0°
HN4	N4	C16	C19	90.6°	91.6°
HN4	N4	C16	C17	35.3°	25.0°
HN4	N4	C16	H16	156.0°	146.7°
C5	C6	N2	HN2	179.8°	180.0°
N5	C26	N6	C27	179.8°	180.0°
N5	C26	N6	C25	179.2°	179.9°
N5	C26	C25	C12	1.0°	0.0°
C26	N5	C15	C14	0.5°	0.0°
C26	N5	C15	H15	179.5°	180.0°
N5	C26	C25	C28	180.0°	180.0°
N5	C26	N6	HN6	0.2°	0.1°
C15	N5	C26	N6	179.9°	179.9°
N5	C15	C14	C12	0.4°	0.0°
N5	C15	C14	H15	180.0°	180.0°
N5	C15	C14	H14	179.6°	180.0°
C15	N5	C26	C25	0.8°	0.0°
C27	N6	C26	HN6	180.0°	179.9°
N6	C27	C28	C25	0.3°	0.0°
C27	N6	C26	C25	0.6°	0.0°
N6	C27	C28	H27	180.0°	180.0°
N6	C27	C28	H28	179.7°	180.0°
N6	C26	C25	C12	179.8°	180.0°
N6	C26	C25	C28	0.8°	0.0°
C26	N6	C27	C28	0.1°	0.0°
C26	N6	C27	H27	179.9°	180.0°
C7	C18	C17	C8	0.3°	0.0°
C18	C7	C10	C9	0.4°	0.3°
C18	C7	C10	H10	179.6°	179.7°
C7	C18	C17	C16	179.7°	179.8°
C7	C18	C17	C20	179.6°	180.0°
C7	C18	C20	C19	180.0°	180.0°
C7	C18	C20	C21	0.5°	0.0°
C7	C10	C9	C8	0.1°	0.0°
C7	C10	C9	H10	180.0°	180.0°
C7	C10	C9	H9	179.9°	179.8°
C10	C7	C18	C17	0.5°	0.3°
C10	C7	C18	C20	179.9°	179.7°
C17	C8	C9	H8	180.0°	179.7°
C17	C8	C9	C10	0.1°	0.3°
C17	C8	C9	H9	180.0°	179.9°
C8	C17	C16	C19	179.7°	180.0°
C8	C17	C16	C18	180.0°	179.8°
C8	C17	C16	H16	61.3°	60.8°
C8	C17	C18	C20	179.9°	180.0°
C8	C9	C10	H9	180.0°	179.8°
C8	C9	C10	H10	179.9°	180.0°
C9	C8	C17	C16	179.9°	180.0°
C9	C8	C17	C18	0.1°	0.3°
H8	C8	C9	C10	179.9°	180.0°
H8	C8	C9	H9	0.1°	0.2°
H8	C8	C17	C16	0.0°	0.3°
H8	C8	C17	C18	180.0°	180.0°
H9	C9	C10	H10	0.1°	0.2°
O13	C11	C12	C25	41.6°	0.1°
O13	C11	C12	C14	138.1°	180.0°
C11	C12	C25	C14	179.7°	179.9°
C11	C12	C14	C15	179.7°	179.9°
C11	C12	C14	H14	0.3°	0.1°
C11	C12	C25	C28	0.8°	0.0°
C11	C12	C25	C26	179.4°	179.9°
C25	C12	C14	C15	0.6°	0.1°
C25	C12	C14	H14	179.4°	180.0°
C12	C25	C28	C26	178.7°	180.0°
C12	C25	C28	C27	179.4°	180.0°
C12	C25	C28	H28	0.6°	0.0°
C12	C14	C15	H14	180.0°	179.9°
C12	C14	C15	H15	179.6°	180.0°
C14	C12	C25	C28	179.5°	179.9°
C14	C12	C25	C26	0.9°	0.1°
H14	C14	C15	H15	0.4°	0.1°
C19	C16	C17	H16	119.1°	119.1°
C19	C16	C17	C18	0.3°	0.3°
C16	C19	C20	C18	0.8°	0.1°
C16	C19	C24	C20	179.3°	179.9°
C16	C19	C20	C21	179.6°	179.9°
C16	C19	C24	C23	179.5°	179.8°
C16	C19	C24	H24	0.5°	0.1°
C16	C17	C18	C20	0.1°	0.2°
C17	C16	C19	C24	179.9°	179.9°
C17	C16	C19	C20	0.7°	0.3°
H16	C16	C17	C18	118.7°	119.4°
H16	C16	C19	C24	55.6°	60.7°
H16	C16	C19	C20	123.8°	119.4°
C17	C18	C20	C19	0.5°	0.0°
C17	C18	C20	C21	179.9°	180.0°
C18	C20	C19	C24	179.8°	180.0°
C18	C20	C19	C21	179.6°	180.0°
C18	C20	C21	C22	179.7°	180.0°
C18	C20	C21	H21	0.3°	0.1°
C24	C19	C20	C21	0.2°	0.0°
C19	C24	C23	C22	0.2°	0.0°
C19	C24	C23	H24	180.0°	179.9°
C19	C24	C23	H23	179.8°	180.0°
C19	C20	C21	C22	0.2°	0.0°
C19	C20	C21	H21	179.8°	179.9°
C20	C19	C24	C23	0.2°	0.1°
C20	C19	C24	H24	179.8°	180.0°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.2°	0.0°
C20	C21	C22	H22	179.8°	180.0°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C24	0.2°	0.0°
C21	C22	C23	H23	179.8°	180.0°
H21	C21	C22	C23	179.8°	180.0°
H21	C21	C22	H22	0.2°	0.0°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	H24	179.8°	180.0°
H22	C22	C23	C24	179.8°	180.0°
H22	C22	C23	H23	0.2°	0.1°
H23	C23	C24	H24	0.2°	0.1°
C25	C28	C27	H28	180.0°	180.0°
C25	C28	C27	H27	179.6°	180.0°
C26	C25	C28	C27	0.6°	0.0°
C26	C25	C28	H28	179.4°	180.0°
C25	C26	N6	HN6	179.4°	179.9°
C28	C27	N6	HN6	179.9°	179.9°
H27	C27	C28	H28	0.3°	0.1°
H27	C27	N6	HN6	0.1°	0.0°

Definition date:	2011-05-27
Last modified:	2011-10-14
Release status:	REL
Processing site:	EBI
Derived from:	2YKI