3KY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.35Å	1.37Å
C16	C15	doub	1.38Å	1.41Å	Aromatic
C16	C17	sing	1.38Å	1.41Å	Aromatic
C15	C14	sing	1.38Å	1.40Å	Aromatic
C17	C18	doub	1.38Å	1.40Å	Aromatic
C14	C13	doub	1.39Å	1.40Å	Aromatic
C18	C13	sing	1.39Å	1.40Å	Aromatic
C13	C12	sing	1.48Å	1.47Å
C	C12	doub	1.39Å	1.38Å
C	C1	sing	1.41Å	1.45Å
C12	C19	sing	1.41Å	1.41Å
C1	C2	doub	1.35Å	1.38Å
C2	N	sing	1.36Å	1.40Å
C2	C3	sing	1.51Å	1.50Å
C19	N	sing	1.35Å	1.40Å
C19	O1	doub	1.22Å	1.25Å
C3	C4	sing	1.53Å	1.54Å
C4	C11	sing	1.53Å	1.53Å
C4	C5	sing	1.53Å	1.54Å
C11	C10	sing	1.53Å	1.54Å
C9	C7	sing	1.53Å	1.54Å
C10	C7	sing	1.53Å	1.54Å
C5	C6	sing	1.53Å	1.54Å
C7	C6	sing	1.53Å	1.55Å
C7	C8	sing	1.53Å	1.53Å
C18	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C16	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
O	H6	sing	0.97Å	0.95Å
N	H7	sing	0.97Å	1.00Å
C1	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.09Å	1.10Å
C3	H10	sing	1.09Å	1.10Å
C4	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C8	H19	sing	1.09Å	1.10Å
C8	H20	sing	1.09Å	1.10Å
C8	H21	sing	1.09Å	1.10Å
C6	H22	sing	1.09Å	1.10Å
C6	H23	sing	1.09Å	1.10Å
C5	H24	sing	1.09Å	1.10Å
C5	H25	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C12	120.2°	120.5°
O	C	C1	118.8°	120.6°
C	O	H6	109.5°	114.0°
C15	C16	C17	119.7°	120.2°
C16	C15	C14	120.0°	120.1°
C15	C16	H3	120.2°	119.9°
C16	C15	H4	120.0°	119.9°
C16	C17	C18	119.9°	120.2°
C16	C17	H2	120.0°	119.9°
C17	C16	H3	120.2°	119.9°
C15	C14	C13	120.3°	119.9°
C14	C15	H4	120.0°	120.0°
C15	C14	H5	119.8°	120.0°
C17	C18	C13	120.3°	119.8°
C17	C18	H1	119.8°	120.1°
C18	C17	H2	120.1°	119.9°
C14	C13	C18	119.8°	119.8°
C14	C13	C12	120.1°	120.1°
C13	C14	H5	119.8°	120.1°
C18	C13	C12	120.1°	120.1°
C13	C18	H1	119.8°	120.1°
C13	C12	C	121.5°	120.6°
C13	C12	C19	116.7°	120.6°
C12	C	C1	121.0°	118.9°
C	C12	C19	121.8°	118.8°
C	C1	C2	117.5°	119.9°
C	C1	H8	121.2°	120.0°
C12	C19	N	115.8°	120.0°
C12	C19	O1	123.1°	120.0°
C1	C2	N	119.7°	121.2°
C1	C2	C3	125.3°	119.4°
C2	C1	H8	121.2°	120.0°
N	C2	C3	115.0°	119.4°
C2	N	C19	124.1°	121.1°
C2	N	H7	117.9°	119.5°
C2	C3	C4	115.5°	109.5°
C2	C3	H9	108.0°	109.5°
C2	C3	H10	107.9°	109.4°
N	C19	O1	121.1°	120.0°
C19	N	H7	117.9°	119.4°
C3	C4	C11	112.0°	109.5°
C3	C4	C5	111.7°	109.5°
C4	C3	H9	107.9°	109.5°
C4	C3	H10	107.9°	109.5°
C3	C4	H11	107.9°	109.5°
C11	C4	C5	109.3°	109.5°
C4	C11	C10	111.9°	109.5°
C11	C4	H11	108.0°	109.5°
C4	C11	H12	108.8°	109.4°
C4	C11	H13	108.9°	109.5°
C4	C5	C6	112.8°	109.5°
C5	C4	H11	107.9°	109.5°
C4	C5	H24	108.6°	109.5°
C4	C5	H25	108.7°	109.5°
C11	C10	C7	117.5°	109.5°
C10	C11	H12	108.9°	109.5°
C10	C11	H13	108.8°	109.5°
C11	C10	H14	107.4°	109.5°
C11	C10	H15	107.4°	109.4°
C9	C7	C10	109.5°	109.5°
C9	C7	C6	110.8°	109.5°
C9	C7	C8	108.8°	109.4°
C7	C9	H16	109.5°	109.5°
C7	C9	H17	109.5°	109.4°
C7	C9	H18	109.5°	109.4°
C10	C7	C6	108.8°	109.5°
C10	C7	C8	109.1°	109.5°
C7	C10	H14	107.4°	109.5°
C7	C10	H15	107.5°	109.5°
C5	C6	C7	117.1°	109.4°
C5	C6	H22	107.6°	109.5°
C5	C6	H23	107.5°	109.5°
C6	C5	H24	108.6°	109.4°
C6	C5	H25	108.7°	109.5°
C6	C7	C8	109.7°	109.4°
C7	C6	H22	107.5°	109.5°
C7	C6	H23	107.6°	109.4°
C7	C8	H19	109.5°	109.5°
C7	C8	H20	109.5°	109.5°
C7	C8	H21	109.5°	109.4°
H9	C3	H10	109.4°	109.4°
H12	C11	H13	109.4°	109.4°
H14	C10	H15	109.5°	109.5°
H16	C9	H17	109.4°	109.5°
H16	C9	H18	109.5°	109.5°
H17	C9	H18	109.5°	109.5°
H19	C8	H20	109.5°	109.5°
H19	C8	H21	109.5°	109.4°
H20	C8	H21	109.5°	109.5°
H22	C6	H23	109.5°	109.5°
H24	C5	H25	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C12	C13	0.6°	0.0°
O	C	C12	C1	179.6°	180.0°
O	C	C12	C19	179.7°	180.0°
O	C	C1	C2	179.5°	179.8°
O	C	C1	H8	0.5°	0.0°
C15	C16	C17	H3	180.0°	179.7°
C16	C15	C14	H4	180.0°	179.7°
C15	C16	C17	C18	0.6°	0.0°
C16	C15	C14	C13	0.6°	0.5°
C15	C16	C17	H2	179.4°	179.9°
C16	C15	C14	H5	179.5°	180.0°
C17	C16	C15	C14	0.3°	0.3°
C16	C17	C18	H2	180.0°	179.9°
C16	C17	C18	C13	1.1°	0.1°
C16	C17	C18	H1	178.9°	179.9°
C17	C16	C15	H4	179.7°	179.9°
C15	C14	C13	H5	180.0°	179.5°
C15	C14	C13	C18	1.1°	0.5°
C15	C14	C13	C12	178.9°	179.7°
C14	C15	C16	H3	179.7°	180.0°
C17	C18	C13	C14	1.4°	0.2°
C17	C18	C13	H1	180.0°	180.0°
C17	C18	C13	C12	179.2°	180.0°
C18	C17	C16	H3	179.4°	179.7°
C14	C13	C18	C12	177.8°	179.8°
C14	C13	C12	C	81.8°	65.2°
C14	C13	C12	C19	97.9°	114.7°
C14	C13	C18	H1	178.6°	179.8°
C13	C14	C15	H4	179.5°	179.8°
C18	C13	C12	C	100.3°	115.0°
C18	C13	C12	C19	80.0°	65.0°
C13	C18	C17	H2	178.9°	180.0°
C18	C13	C14	H5	178.9°	180.0°
C13	C12	C	C19	179.7°	180.0°
C13	C12	C	C1	179.8°	180.0°
C13	C12	C19	N	179.5°	180.0°
C13	C12	C19	O1	0.5°	0.2°
C12	C13	C18	H1	0.8°	0.0°
C12	C13	C14	H5	1.1°	0.2°
C12	C	C1	C2	0.1°	0.2°
C	C12	C19	N	0.8°	0.0°
C	C12	C19	O1	179.9°	179.7°
C12	C	O	H6	180.0°	180.0°
C12	C	C1	H8	179.9°	180.0°
C1	C	C12	C19	0.1°	0.1°
C	C1	C2	H8	180.0°	179.8°
C	C1	C2	N	0.3°	0.5°
C	C1	C2	C3	179.3°	179.9°
C1	C	O	H6	0.4°	0.0°
C12	C19	N	C2	1.3°	0.2°
C12	C19	N	O1	179.1°	179.8°
C12	C19	N	H7	178.8°	179.8°
C1	C2	N	C3	179.1°	179.5°
C1	C2	N	C19	1.0°	0.5°
C1	C2	C3	C4	106.8°	94.5°
C1	C2	N	H7	179.0°	179.5°
C1	C2	C3	H9	14.1°	145.4°
C1	C2	C3	H10	132.3°	25.5°
C2	N	C19	H7	180.0°	180.0°
C2	N	C19	O1	179.6°	180.0°
N	C2	C3	C4	74.1°	85.0°
N	C2	C1	H8	179.7°	179.7°
N	C2	C3	H9	165.0°	35.1°
N	C2	C3	H10	46.8°	155.0°
C3	C2	N	C19	179.8°	180.0°
C2	C3	C4	H9	120.9°	120.1°
C2	C3	C4	H10	120.9°	120.0°
C2	C3	C4	C11	17.2°	175.0°
C2	C3	C4	C5	140.2°	65.0°
C3	C2	N	H7	0.2°	0.1°
C3	C2	C1	H8	0.6°	0.3°
C2	C3	H9	H10	117.2°	120.0°
C2	C3	C4	H11	101.4°	54.9°
O1	C19	N	H7	0.3°	0.0°
C3	C4	C11	C5	124.3°	120.0°
C3	C4	C11	H11	118.6°	120.0°
C3	C4	C5	H11	118.4°	120.0°
C3	C4	C11	C10	175.9°	180.0°
C3	C4	C5	C6	173.0°	180.0°
C4	C3	H9	H10	117.2°	120.0°
C3	C4	C11	H12	63.7°	60.0°
C3	C4	C11	H13	55.5°	60.0°
C3	C4	C5	H24	66.5°	60.0°
C3	C4	C5	H25	52.4°	60.0°
C11	C4	C5	H11	117.2°	120.0°
C4	C11	C10	H12	120.4°	120.0°
C4	C11	C10	H13	120.4°	120.0°
C4	C11	C10	C7	15.7°	60.0°
C11	C4	C5	C6	48.5°	60.0°
C11	C4	C3	H9	138.2°	65.0°
C11	C4	C3	H10	103.6°	55.0°
C4	C11	H12	H13	118.9°	120.0°
C4	C11	C10	H14	136.8°	180.0°
C4	C11	C10	H15	105.5°	60.0°
C11	C4	C5	H24	169.0°	180.0°
C11	C4	C5	H25	72.0°	60.0°
C5	C4	C11	C10	59.9°	60.0°
C4	C5	C6	H24	120.5°	120.0°
C4	C5	C6	H25	120.5°	120.1°
C4	C5	C6	C7	5.9°	60.0°
C5	C4	C3	H9	98.9°	55.0°
C5	C4	C3	H10	19.3°	175.0°
C5	C4	C11	H12	60.5°	60.0°
C5	C4	C11	H13	179.8°	180.0°
C4	C5	C6	H22	127.0°	180.0°
C4	C5	C6	H23	115.2°	59.9°
C4	C5	H24	H25	118.5°	120.0°
C11	C10	C7	C9	84.6°	180.0°
C11	C10	C7	H14	121.1°	120.1°
C11	C10	C7	H15	121.2°	120.0°
C11	C10	C7	C6	36.6°	60.0°
C11	C10	C7	C8	156.3°	60.0°
C10	C11	C4	H11	57.3°	60.0°
C10	C11	H12	H13	118.9°	120.0°
C11	C10	H14	H15	116.4°	120.0°
C9	C7	C10	C6	121.2°	120.0°
C9	C7	C10	C8	119.1°	120.0°
C9	C7	C6	C5	72.3°	180.0°
C9	C7	C6	C8	120.2°	119.9°
C9	C7	C10	H14	154.2°	60.0°
C9	C7	C10	H15	36.5°	60.0°
C7	C9	H16	H17	120.0°	120.0°
C7	C9	H16	H18	120.0°	120.0°
C7	C9	H17	H18	120.0°	120.0°
C9	C7	C8	H19	180.0°	60.1°
C9	C7	C8	H20	60.0°	60.0°
C9	C7	C8	H21	60.0°	180.0°
C9	C7	C6	H22	48.8°	59.9°
C9	C7	C6	H23	166.6°	60.1°
C10	C7	C6	C5	48.1°	60.0°
C10	C7	C6	C8	119.4°	120.0°
C7	C10	C11	H12	104.7°	60.0°
C7	C10	C11	H13	136.1°	180.0°
C7	C10	H14	H15	116.4°	120.0°
C10	C7	C9	H16	180.0°	60.0°
C10	C7	C9	H17	60.0°	180.0°
C10	C7	C9	H18	60.0°	60.0°
C10	C7	C8	H19	60.5°	60.0°
C10	C7	C8	H20	59.5°	179.9°
C10	C7	C8	H21	179.5°	60.0°
C10	C7	C6	H22	169.2°	180.0°
C10	C7	C6	H23	72.9°	60.0°
C5	C6	C7	H22	121.1°	120.1°
C5	C6	C7	H23	121.1°	119.9°
C5	C6	C7	C8	167.5°	60.1°
C6	C5	C4	H11	68.6°	60.0°
C5	C6	H22	H23	116.5°	120.0°
C6	C5	H24	H25	118.5°	119.9°
C6	C7	C10	H14	84.5°	180.0°
C6	C7	C10	H15	157.7°	60.0°
C6	C7	C9	H16	60.0°	60.0°
C6	C7	C9	H17	179.9°	59.9°
C6	C7	C9	H18	60.1°	180.0°
C6	C7	C8	H19	58.7°	180.0°
C6	C7	C8	H20	178.7°	59.9°
C6	C7	C8	H21	61.3°	60.0°
C7	C6	H22	H23	116.6°	119.9°
C7	C6	C5	H24	114.6°	180.0°
C7	C6	C5	H25	126.4°	60.1°
C8	C7	C10	H14	35.2°	60.0°
C8	C7	C10	H15	82.5°	180.0°
C8	C7	C9	H16	60.7°	180.0°
C8	C7	C9	H17	59.2°	60.0°
C8	C7	C9	H18	179.2°	60.0°
C7	C8	H19	H20	120.0°	120.1°
C7	C8	H19	H21	120.0°	119.9°
C7	C8	H20	H21	120.0°	119.9°
C8	C7	C6	H22	71.4°	60.0°
C8	C7	C6	H23	46.4°	180.0°
H1	C18	C17	H2	1.1°	0.0°
H2	C17	C16	H3	0.6°	0.2°
H3	C16	C15	H4	0.3°	0.3°
H4	C15	C14	H5	0.5°	0.3°
H9	C3	C4	H11	19.5°	175.0°
H10	C3	C4	H11	137.7°	65.0°
H11	C4	C11	H12	177.7°	180.0°
H11	C4	C11	H13	63.1°	60.1°
H11	C4	C5	H24	51.9°	60.0°
H11	C4	C5	H25	170.8°	179.9°
H12	C11	C10	H14	16.4°	60.0°
H12	C11	C10	H15	134.1°	180.0°
H13	C11	C10	H14	102.8°	60.0°
H13	C11	C10	H15	14.9°	60.1°
H16	C9	H17	H18	120.0°	120.1°
H19	C8	H20	H21	120.0°	120.0°
H22	C6	C5	H24	6.5°	60.0°
H22	C6	C5	H25	112.5°	59.9°
H23	C6	C5	H24	124.3°	60.1°
H23	C6	C5	H25	5.3°	NaN°

Release date:	2015-01-21
Definition date:	2014-09-10
Last modified:	2015-01-16
Release status:	REL
Processing site:	PDBJ
Derived from:	4R9S