HK2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C18	sing	1.53Å	1.54Å
C18	C16	sing	1.51Å	1.57Å
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.53Å
O8	C3	sing	1.43Å	1.45Å
C1	O7	sing	1.43Å	1.43Å
C1	C6	sing	1.53Å	1.56Å
C16	C17	doub	1.35Å	1.39Å	Aromatic
C16	N15	sing	1.34Å	1.39Å	Aromatic
C3	C4	sing	1.53Å	1.54Å
C17	N13	sing	1.35Å	1.35Å	Aromatic
N15	N14	doub	1.29Å	1.40Å	Aromatic
N13	N14	sing	1.29Å	1.40Å	Aromatic
N13	C12	sing	1.47Å	1.46Å
C6	C12	sing	1.53Å	1.56Å
C6	C5	sing	1.53Å	1.53Å
C4	C5	sing	1.53Å	1.54Å
C4	O9	sing	1.43Å	1.44Å
C5	O11	sing	1.43Å	1.40Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
O7	H8	sing	0.97Å	0.95Å
O8	H9	sing	0.97Å	0.95Å
O9	H10	sing	0.97Å	0.95Å
O11	H11	sing	0.97Å	0.95Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
C19	H17	sing	1.09Å	1.10Å
C19	H18	sing	1.09Å	1.10Å
C2	O1	sing	1.43Å	1.42Å
C19	C7	sing	1.53Å	70.61Å
C7	O2	sing	1.43Å	0.00Å
O2	C8	sing	1.36Å	0.00Å
C8	C9	sing	1.39Å	0.00Å	Aromatic
C9	C10	doub	1.38Å	0.00Å	Aromatic
C10	C11	sing	1.39Å	0.00Å	Aromatic
C11	C13	doub	1.39Å	0.00Å	Aromatic
C13	C14	sing	1.38Å	0.00Å	Aromatic
C14	C8	doub	1.39Å	0.00Å	Aromatic
C11	C15	sing	1.48Å	0.00Å
C15	C20	sing	1.39Å	0.00Å	Aromatic
C20	C21	doub	1.38Å	0.00Å	Aromatic
C21	C22	sing	1.38Å	0.00Å	Aromatic
C22	C23	doub	1.38Å	0.00Å	Aromatic
C23	C24	sing	1.38Å	0.00Å	Aromatic
C24	C15	doub	1.39Å	0.00Å	Aromatic
C7	H19	sing	1.09Å	0.00Å
C7	H20	sing	1.09Å	0.00Å
C9	H21	sing	1.08Å	0.00Å
C10	H22	sing	1.08Å	0.00Å
C13	H23	sing	1.08Å	0.00Å
C14	H24	sing	1.08Å	0.00Å
C20	H25	sing	1.08Å	0.00Å
C21	H26	sing	1.08Å	0.00Å
C22	H27	sing	1.08Å	0.00Å
C23	H28	sing	1.08Å	0.00Å
C24	H29	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C18	C16	119.0°	109.4°
C19	C18	H15	107.1°	109.5°
C19	C18	H16	107.0°	109.5°
C18	C19	H17	108.4°	109.5°
C18	C19	H18	108.4°	109.5°
C18	C19	C7	114.0°	109.4°
C18	C16	C17	127.2°	126.8°
C18	C16	N15	127.9°	126.7°
C16	C18	H15	107.0°	109.5°
C16	C18	H16	107.0°	109.4°
C1	C2	C3	109.8°	109.4°
C2	C1	O7	107.6°	109.5°
C2	C1	C6	114.2°	109.5°
C2	C1	H1	108.6°	109.4°
C1	C2	H2	110.5°	109.4°
C1	C2	O1	100.6°	109.5°
C2	C3	O8	111.6°	109.4°
C2	C3	C4	111.1°	109.5°
C3	C2	H2	110.3°	109.5°
C2	C3	H4	107.7°	109.5°
C3	C2	O1	113.4°	109.5°
O8	C3	C4	109.8°	109.5°
O8	C3	H4	108.8°	109.4°
C3	O8	H9	109.5°	114.0°
O7	C1	C6	108.5°	109.5°
O7	C1	H1	109.8°	109.5°
C1	O7	H8	109.5°	114.0°
C1	C6	C12	112.5°	109.5°
C1	C6	C5	108.5°	109.5°
C6	C1	H1	108.1°	109.5°
C1	C6	H7	108.8°	109.4°
C17	C16	N15	105.0°	106.5°
C16	C17	N13	108.3°	106.2°
C16	C17	H14	125.8°	126.9°
C16	N15	N14	112.4°	108.9°
C3	C4	C5	110.0°	109.5°
C3	C4	O9	105.6°	109.5°
C4	C3	H4	107.7°	109.5°
C3	C4	H5	110.5°	109.5°
C17	N13	N14	112.4°	108.3°
C17	N13	C12	131.8°	125.9°
N13	C17	H14	125.8°	126.9°
N15	N14	N13	101.9°	110.2°
N14	N13	C12	115.8°	125.9°
N13	C12	C6	111.6°	109.5°
N13	C12	H12	108.9°	109.5°
N13	C12	H13	108.9°	109.4°
C12	C6	C5	108.9°	109.5°
C12	C6	H7	108.8°	109.5°
C6	C12	H12	108.9°	109.5°
C6	C12	H13	108.9°	109.5°
C6	C5	C4	111.6°	109.5°
C6	C5	O11	111.2°	109.5°
C6	C5	H6	107.1°	109.5°
C5	C6	H7	109.2°	109.5°
C5	C4	O9	108.2°	109.4°
C4	C5	O11	110.9°	109.5°
C5	C4	H5	110.5°	109.5°
C4	C5	H6	107.1°	109.5°
O9	C4	H5	111.9°	109.4°
C4	O9	H10	109.5°	114.0°
O11	C5	H6	108.8°	109.5°
C5	O11	H11	109.5°	114.0°
H2	C2	O1	111.9°	109.5°
H12	C12	H13	109.5°	109.5°
H15	C18	H16	109.4°	109.5°
H17	C19	H18	109.4°	109.5°
H17	C19	C7	108.3°	109.5°
H18	C19	C7	108.3°	109.5°
C19	C7	O2	90.0°	109.4°
C19	C7	H19	90.0°	109.5°
C19	C7	H20	90.0°	109.5°
C7	O2	C8	90.0°	116.9°
O2	C7	H19	90.0°	109.5°
O2	C7	H20	90.0°	109.5°
O2	C8	C9	90.0°	119.9°
O2	C8	C14	90.0°	120.0°
C8	C9	C10	90.0°	120.1°
C9	C8	C14	90.0°	120.1°
C8	C9	H21	90.0°	119.9°
C9	C10	C11	90.0°	119.9°
C10	C9	H21	90.0°	120.0°
C9	C10	H22	90.0°	120.1°
C10	C11	C13	90.0°	119.9°
C10	C11	C15	90.0°	120.1°
C11	C10	H22	90.0°	120.0°
C11	C13	C14	90.0°	119.9°
C13	C11	C15	90.0°	120.1°
C11	C13	H23	90.0°	120.0°
C13	C14	C8	90.0°	120.1°
C14	C13	H23	90.0°	120.0°
C13	C14	H24	90.0°	120.0°
C8	C14	H24	90.0°	119.9°
C11	C15	C20	90.0°	120.1°
C11	C15	C24	90.0°	120.1°
C15	C20	C21	90.0°	119.9°
C20	C15	C24	90.0°	119.8°
C15	C20	H25	90.0°	120.1°
C20	C21	C22	90.0°	120.1°
C21	C20	H25	90.0°	120.0°
C20	C21	H26	90.0°	119.9°
C21	C22	C23	90.0°	120.3°
C22	C21	H26	90.0°	120.0°
C21	C22	H27	90.0°	119.8°
C22	C23	C24	90.0°	120.1°
C23	C22	H27	90.0°	119.9°
C22	C23	H28	90.0°	119.9°
C23	C24	C15	90.0°	119.9°
C24	C23	H28	90.0°	119.9°
C23	C24	H29	90.0°	120.0°
C15	C24	H29	90.0°	120.1°
H19	C7	H20	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C18	C16	H15	121.4°	120.0°
C19	C18	C16	H16	121.4°	120.0°
C19	C18	C16	C17	17.2°	125.0°
C19	C18	C16	N15	164.0°	55.4°
C19	C18	H15	H16	115.7°	120.1°
C18	C19	H17	H18	118.0°	120.0°
C18	C19	H17	C7	124.1°	120.0°
C18	C19	H18	C7	124.1°	119.9°
C18	C19	C7	O2	90.0°	180.0°
C18	C19	C7	H19	90.0°	60.0°
C18	C19	C7	H20	90.0°	60.0°
C18	C16	C17	N15	179.0°	179.6°
C18	C16	C17	N13	179.5°	180.0°
C18	C16	N15	N14	179.5°	179.8°
C18	C16	C17	H14	0.6°	0.3°
C16	C18	H15	H16	115.7°	120.0°
C16	C18	C19	H17	25.1°	60.0°
C16	C18	C19	H18	93.6°	60.0°
C16	C18	C19	C7	145.8°	180.0°
C1	C2	C3	H2	122.0°	119.9°
C1	C2	C3	O1	111.6°	120.0°
C1	C2	C3	O8	178.6°	180.0°
C2	C1	O7	C6	124.0°	120.0°
C2	C1	O7	H1	118.0°	119.9°
C2	C1	C6	H1	120.9°	120.0°
C1	C2	C3	C4	55.7°	60.0°
C2	C1	C6	C12	175.1°	180.0°
C2	C1	C6	C5	54.5°	60.0°
C1	C2	H2	O1	111.3°	120.0°
C1	C2	C3	H4	62.0°	60.0°
C2	C1	C6	H7	64.2°	60.0°
C2	C1	O7	H8	180.0°	60.0°
C2	C3	O8	C4	123.7°	120.0°
C2	C3	O8	H4	118.7°	120.0°
C3	C2	C1	O7	65.8°	60.0°
C3	C2	C1	C6	54.7°	60.0°
C2	C3	C4	H4	117.8°	120.1°
C2	C3	C4	C5	58.5°	60.1°
C2	C3	C4	O9	175.0°	180.0°
C3	C2	C1	H1	175.4°	180.0°
C3	C2	H2	O1	127.2°	120.1°
C2	C3	C4	H5	63.8°	59.9°
C2	C3	O8	H9	180.0°	60.0°
O8	C3	C4	H4	118.3°	120.0°
O8	C3	C4	C5	177.6°	180.0°
O8	C3	C4	O9	61.1°	60.0°
O8	C3	C2	H2	59.5°	60.0°
O8	C3	C4	H5	60.1°	60.0°
O8	C3	C2	O1	67.0°	60.0°
O7	C1	C6	H1	119.0°	120.0°
O7	C1	C6	C12	55.1°	60.0°
O7	C1	C6	C5	65.5°	60.0°
O7	C1	C2	H2	56.0°	60.0°
O7	C1	C6	H7	175.8°	180.0°
O7	C1	C2	O1	174.4°	180.0°
C1	C6	C12	N13	63.1°	65.0°
C1	C6	C12	C5	120.4°	120.0°
C1	C6	C12	H7	120.7°	120.0°
C1	C6	C5	H7	118.5°	120.0°
C1	C6	C5	C4	55.7°	60.0°
C1	C6	C5	O11	180.0°	180.0°
C6	C1	C2	H2	176.5°	180.0°
C1	C6	C5	H6	61.2°	60.0°
C6	C1	O7	H8	55.9°	180.0°
C1	C6	C12	H12	57.2°	175.0°
C1	C6	C12	H13	176.6°	55.0°
C6	C1	C2	O1	65.1°	60.0°
C16	C17	N13	H14	180.0°	179.7°
C17	C16	N15	N14	0.5°	0.2°
C16	C17	N13	N14	0.2°	0.4°
C16	C17	N13	C12	178.8°	179.9°
C17	C16	C18	H15	138.5°	115.0°
C17	C16	C18	H16	104.2°	5.0°
N15	C16	C17	N13	0.4°	0.3°
C16	N15	N14	N13	0.4°	0.0°
N15	C16	C17	H14	179.6°	179.9°
N15	C16	C18	H15	42.6°	64.5°
N15	C16	C18	H16	74.6°	175.4°
C3	C4	C5	C6	59.2°	60.0°
C3	C4	C5	O9	114.9°	120.0°
C3	C4	C5	H5	122.2°	120.1°
C3	C4	O9	H5	120.3°	120.1°
C3	C4	C5	O11	176.3°	180.0°
C4	C3	C2	H2	177.7°	180.0°
C3	C4	C5	H6	57.7°	60.0°
C4	C3	O8	H9	56.3°	180.0°
C3	C4	O9	H10	180.0°	60.0°
C4	C3	C2	O1	55.9°	60.0°
C17	N13	N14	N15	0.1°	0.3°
C17	N13	N14	C12	178.8°	179.7°
C17	N13	C12	C6	108.7°	124.7°
C17	N13	C12	H12	11.6°	4.7°
C17	N13	C12	H13	131.0°	115.3°
N15	N14	N13	C12	178.7°	180.0°
N14	N13	C12	C6	69.8°	54.9°
N14	N13	C12	H12	169.9°	174.9°
N14	N13	C12	H13	50.5°	65.0°
N14	N13	C17	H14	179.8°	179.9°
N13	C12	C6	H12	120.3°	120.0°
N13	C12	C6	H13	120.3°	119.9°
N13	C12	C6	C5	176.5°	175.0°
N13	C12	C6	H7	57.6°	55.0°
N13	C12	H12	H13	119.0°	120.0°
C12	N13	C17	H14	1.3°	0.2°
C12	C6	C5	H7	118.7°	120.0°
C12	C6	C5	C4	178.5°	180.0°
C12	C6	C5	O11	57.2°	60.0°
C12	C6	C1	H1	64.0°	60.0°
C12	C6	C5	H6	61.6°	60.0°
C6	C12	H12	H13	119.0°	120.0°
C6	C5	C4	O11	124.5°	120.0°
C6	C5	C4	H6	116.9°	120.0°
C6	C5	C4	O9	174.1°	180.0°
C6	C5	O11	H6	117.8°	120.0°
C5	C6	C1	H1	175.4°	180.0°
C6	C5	C4	H5	63.0°	60.0°
C6	C5	O11	H11	180.0°	180.0°
C5	C6	C12	H12	63.1°	55.0°
C5	C6	C12	H13	56.2°	65.0°
C5	C4	O9	H5	122.0°	120.0°
C4	C5	O11	H6	117.5°	120.0°
C5	C4	C3	H4	59.3°	60.0°
C4	C5	C6	H7	62.8°	60.0°
C5	C4	O9	H10	62.3°	180.0°
C4	C5	O11	H11	55.3°	60.0°
O9	C4	C5	O11	61.4°	60.0°
O9	C4	C3	H4	57.2°	60.0°
O9	C4	C5	H6	57.2°	60.0°
O11	C5	C4	H5	61.4°	59.9°
O11	C5	C6	H7	61.5°	60.0°
H1	C1	C2	H2	62.8°	60.0°
H1	C1	C6	H7	56.7°	60.0°
H1	C1	O7	H8	62.0°	59.9°
H1	C1	C2	O1	55.6°	60.0°
H2	C2	C3	H4	59.9°	59.9°
H4	C3	C4	H5	178.4°	180.0°
H4	C3	O8	H9	61.3°	60.0°
H4	C3	C2	O1	173.7°	180.0°
H5	C4	C5	H6	180.0°	180.0°
H5	C4	O9	H10	59.7°	60.0°
H6	C5	C6	H7	179.8°	180.0°
H6	C5	O11	H11	62.2°	60.0°
H7	C6	C12	H12	177.9°	65.0°
H7	C6	C12	H13	62.7°	174.9°
H15	C18	C19	H17	96.3°	180.0°
H15	C18	C19	H18	145.1°	59.9°
H15	C18	C19	C7	24.4°	60.0°
H16	C18	C19	H17	146.5°	59.9°
H16	C18	C19	H18	27.8°	180.0°
H16	C18	C19	C7	92.9°	60.1°
H17	C19	H18	C7	117.9°	120.0°
H17	C19	C7	O2	90.0°	60.0°
H17	C19	C7	H19	90.0°	NaN°
H17	C19	C7	H20	90.0°	60.0°
H18	C19	C7	O2	90.0°	60.0°
H18	C19	C7	H19	90.0°	60.0°
H18	C19	C7	H20	90.0°	180.0°
C19	C7	O2	H19	90.0°	120.0°
C19	C7	O2	H20	90.0°	120.0°
C19	C7	O2	C8	90.0°	180.0°
C19	C7	H19	H20	90.0°	120.0°
C7	O2	C8	C9	90.0°	180.0°
C7	O2	C8	C14	90.0°	0.3°
O2	C7	H19	H20	90.0°	120.0°
O2	C8	C9	C14	90.0°	179.7°
O2	C8	C9	C10	90.0°	180.0°
O2	C8	C14	C13	90.0°	179.8°
C8	O2	C7	H19	90.0°	60.0°
C8	O2	C7	H20	90.0°	60.0°
O2	C8	C9	H21	90.0°	0.1°
O2	C8	C14	H24	90.0°	0.3°
C8	C9	C10	H21	90.0°	179.9°
C8	C9	C10	C11	90.0°	0.1°
C9	C8	C14	C13	90.0°	0.6°
C8	C9	C10	H22	90.0°	180.0°
C9	C8	C14	H24	90.0°	180.0°
C9	C10	C11	H22	90.0°	179.9°
C9	C10	C11	C13	90.0°	0.1°
C10	C9	C8	C14	90.0°	0.3°
C9	C10	C11	C15	90.0°	180.0°
C10	C11	C13	C15	90.0°	179.9°
C10	C11	C13	C14	90.0°	0.3°
C10	C11	C15	C20	90.0°	180.0°
C10	C11	C15	C24	90.0°	0.2°
C11	C10	C9	H21	90.0°	180.0°
C10	C11	C13	H23	90.0°	179.9°
C11	C13	C14	H23	90.0°	179.8°
C11	C13	C14	C8	90.0°	0.5°
C13	C11	C15	C20	90.0°	0.1°
C13	C11	C15	C24	90.0°	179.7°
C13	C11	C10	H22	90.0°	180.0°
C11	C13	C14	H24	90.0°	180.0°
C13	C14	C8	H24	90.0°	179.5°
C14	C13	C11	C15	90.0°	179.8°
C14	C8	C9	H21	90.0°	179.7°
C8	C14	C13	H23	90.0°	179.7°
C11	C15	C20	C24	90.0°	179.8°
C11	C15	C20	C21	90.0°	180.0°
C11	C15	C24	C23	90.0°	179.7°
C15	C11	C10	H22	90.0°	0.1°
C15	C11	C13	H23	90.0°	0.0°
C11	C15	C20	H25	90.0°	0.0°
C11	C15	C24	H29	90.0°	0.2°
C15	C20	C21	H25	90.0°	180.0°
C15	C20	C21	C22	90.0°	0.1°
C20	C15	C24	C23	90.0°	0.5°
C15	C20	C21	H26	90.0°	180.0°
C20	C15	C24	H29	90.0°	180.0°
C20	C21	C22	H26	90.0°	179.9°
C20	C21	C22	C23	90.0°	0.1°
C21	C20	C15	C24	90.0°	0.2°
C20	C21	C22	H27	90.0°	180.0°
C21	C22	C23	H27	90.0°	179.9°
C21	C22	C23	C24	90.0°	0.2°
C22	C21	C20	H25	90.0°	180.0°
C21	C22	C23	H28	90.0°	179.9°
C22	C23	C24	H28	90.0°	179.7°
C22	C23	C24	C15	90.0°	0.5°
C23	C22	C21	H26	90.0°	180.0°
C22	C23	C24	H29	90.0°	180.0°
C23	C24	C15	H29	90.0°	179.5°
C24	C23	C22	H27	90.0°	179.7°
C24	C15	C20	H25	90.0°	179.8°
C15	C24	C23	H28	90.0°	179.8°
H21	C9	C10	H22	90.0°	0.1°
H23	C13	C14	H24	90.0°	0.2°
H25	C20	C21	H26	90.0°	0.0°
H26	C21	C22	H27	90.0°	0.1°
H27	C22	C23	H28	90.0°	0.0°
H28	C23	C24	H29	90.0°	0.2°

Release date:	2019-03-27
Definition date:	2018-12-12
Last modified:	2019-03-22
Release status:	REL
Processing site:	EBI
Derived from:	6Q6N