H8K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	sing	1.43Å	1.43Å
C6	C5	sing	1.53Å	1.53Å
C6	C1	sing	1.53Å	1.52Å
C5	C4	sing	1.53Å	1.52Å
C1	C2	sing	1.53Å	1.51Å
C4	N1	sing	1.47Å	1.48Å
C4	C3	sing	1.53Å	1.52Å
N2	N3	sing	1.40Å	1.37Å	Aromatic
N2	C15	doub	1.32Å	1.34Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.40Å	1.39Å	Aromatic
N1	C7	sing	1.47Å	1.47Å
C2	C3	sing	1.53Å	1.53Å
N3	C16	sing	1.36Å	1.35Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C15	C11	sing	1.48Å	1.45Å
C15	C14	sing	1.41Å	1.43Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C16	C14	doub	1.36Å	1.40Å	Aromatic
C16	C17	sing	1.48Å	1.43Å
C8	C7	sing	1.51Å	1.51Å
C8	C21	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.51Å	1.46Å
C12	C21	sing	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.51Å	1.50Å
C18	C17	doub	1.36Å	1.35Å	Aromatic
C18	O2	sing	1.34Å	1.36Å	Aromatic
C17	C20	sing	1.47Å	1.43Å	Aromatic
O2	C19	sing	1.34Å	1.37Å	Aromatic
C20	C19	doub	1.34Å	1.33Å	Aromatic
O1	H4	sing	0.97Å	0.95Å
C1	H1	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
N1	H13	sing	1.01Å	1.00Å
C7	H15	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C21	H23	sing	1.08Å	1.08Å
C13	H19	sing	1.09Å	1.10Å
C13	H18	sing	1.09Å	1.10Å
C20	H22	sing	1.08Å	1.08Å
C19	H21	sing	1.08Å	1.08Å
C18	H20	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å
C10	H17	sing	1.08Å	1.08Å
C9	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C6	110.2°	109.4°
O1	C1	C2	110.2°	109.4°
C1	O1	H4	109.5°	114.0°
O1	C1	H1	109.1°	109.5°
C5	C6	C1	111.6°	109.5°
C6	C5	C4	112.0°	109.4°
C5	C6	H11	108.9°	109.4°
C5	C6	H12	108.9°	109.5°
C6	C5	H9	108.8°	109.5°
C6	C5	H10	108.8°	109.5°
C6	C1	C2	111.3°	109.5°
C6	C1	H1	108.0°	109.5°
C1	C6	H11	108.9°	109.5°
C1	C6	H12	108.9°	109.5°
C5	C4	N1	110.3°	109.5°
C5	C4	C3	110.8°	109.5°
C4	C5	H9	108.8°	109.4°
C4	C5	H10	108.8°	109.4°
C5	C4	H2	107.4°	109.5°
C1	C2	C3	111.6°	109.4°
C2	C1	H1	108.0°	109.5°
C1	C2	H6	108.9°	109.5°
C1	C2	H5	108.9°	109.5°
N1	C4	C3	112.6°	109.5°
C4	N1	C7	118.7°	111.0°
N1	C4	H2	108.0°	109.5°
C4	N1	H13	107.1°	111.0°
C4	C3	C2	111.5°	109.5°
C3	C4	H2	107.5°	109.4°
C4	C3	H8	109.0°	109.5°
C4	C3	H7	109.0°	109.5°
N3	N2	C15	105.1°	108.5°
N2	N3	C16	112.2°	108.0°
N2	N3	H3	123.9°	126.0°
N2	C15	C11	139.9°	142.8°
N2	C15	C14	111.5°	107.9°
C9	C10	C11	120.3°	120.0°
C10	C9	C8	121.2°	120.2°
C9	C10	H17	119.8°	120.0°
C10	C9	H16	119.4°	119.9°
C10	C11	C15	132.8°	131.1°
C10	C11	C12	119.2°	119.4°
C11	C10	H17	119.8°	120.0°
N1	C7	C8	110.6°	109.5°
C7	N1	H13	107.1°	111.0°
N1	C7	H15	109.2°	109.5°
N1	C7	H14	109.2°	109.5°
C2	C3	H8	109.0°	109.4°
C2	C3	H7	109.0°	109.4°
C3	C2	H6	109.0°	109.4°
C3	C2	H5	108.9°	109.5°
N3	C16	C14	107.2°	107.5°
N3	C16	C17	124.6°	126.3°
C16	N3	H3	123.9°	126.1°
C9	C8	C7	120.9°	120.0°
C9	C8	C21	117.9°	120.1°
C8	C9	H16	119.4°	119.9°
C11	C15	C14	108.6°	109.2°
C15	C11	C12	108.0°	109.5°
C15	C14	C16	103.9°	108.1°
C15	C14	C13	109.4°	107.3°
C11	C12	C21	119.6°	120.2°
C11	C12	C13	110.2°	107.8°
C14	C16	C17	128.0°	126.3°
C16	C14	C13	146.7°	144.5°
C16	C17	C18	125.4°	127.1°
C16	C17	C20	128.9°	127.1°
C7	C8	C21	121.0°	119.9°
C8	C7	H15	109.2°	109.4°
C8	C7	H14	109.2°	109.4°
C8	C21	C12	121.7°	120.1°
C8	C21	H23	119.2°	120.0°
C14	C13	C12	103.9°	106.1°
C14	C13	H19	110.8°	110.1°
C14	C13	H18	110.8°	110.2°
C21	C12	C13	130.2°	132.0°
C12	C21	H23	119.2°	120.0°
C12	C13	H19	110.8°	110.2°
C12	C13	H18	110.8°	110.1°
C17	C18	O2	110.8°	108.5°
C18	C17	C20	105.5°	105.7°
C17	C18	H20	124.6°	125.8°
C18	O2	C19	106.2°	110.8°
O2	C18	H20	124.6°	125.8°
C17	C20	C19	107.3°	106.1°
C17	C20	H22	126.4°	126.9°
O2	C19	C20	110.3°	109.0°
O2	C19	H21	124.9°	125.5°
C19	C20	H22	126.3°	127.0°
C20	C19	H21	124.9°	125.5°
H11	C6	H12	109.5°	109.5°
H9	C5	H10	109.5°	109.5°
H8	C3	H7	109.5°	109.5°
H6	C2	H5	109.5°	109.5°
H15	C7	H14	109.5°	109.5°
H19	C13	H18	109.5°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C6	C5	91.4°	180.0°
O1	C1	C6	C2	122.5°	119.9°
O1	C1	C6	H1	119.1°	120.0°
O1	C1	C2	H1	119.1°	120.0°
O1	C1	C2	C3	152.3°	179.9°
O1	C1	C6	H11	28.9°	60.1°
O1	C1	C6	H12	148.2°	60.0°
O1	C1	C2	H6	32.0°	60.0°
O1	C1	C2	H5	87.4°	60.0°
C5	C6	C1	H11	120.3°	119.9°
C5	C6	C1	H12	120.3°	120.0°
C6	C5	C4	H9	120.4°	120.0°
C6	C5	C4	H10	120.4°	120.0°
C5	C6	C1	C2	31.0°	60.1°
C6	C5	C4	N1	96.9°	180.0°
C6	C5	C4	C3	28.6°	60.0°
C5	C6	C1	H1	149.5°	60.0°
C5	C6	H11	H12	119.0°	120.0°
C6	C5	H9	H10	118.8°	120.1°
C6	C5	C4	H2	145.7°	59.9°
C1	C6	C5	C4	63.7°	60.0°
C6	C1	C2	H1	118.4°	120.1°
C6	C1	C2	C3	29.8°	60.0°
C6	C1	O1	H4	180.0°	60.0°
C1	C6	H11	H12	119.0°	120.1°
C1	C6	C5	H9	175.9°	59.9°
C1	C6	C5	H10	56.6°	180.0°
C6	C1	C2	H6	90.5°	59.9°
C6	C1	C2	H5	150.1°	180.0°
C5	C4	N1	C3	124.4°	120.0°
C5	C4	N1	H2	117.1°	120.0°
C5	C4	C3	H2	117.1°	120.0°
C5	C4	N1	C7	173.6°	155.0°
C5	C4	C3	C2	32.4°	60.0°
C4	C5	C6	H11	175.9°	180.0°
C4	C5	C6	H12	56.6°	60.0°
C4	C5	H9	H10	118.8°	119.9°
C5	C4	C3	H8	87.9°	60.0°
C5	C4	C3	H7	152.7°	180.0°
C5	C4	N1	H13	65.0°	81.0°
C1	C2	C3	C4	65.2°	60.0°
C1	C2	C3	H6	120.3°	120.0°
C1	C2	C3	H5	120.3°	120.0°
C2	C1	O1	H4	56.9°	180.0°
C2	C1	C6	H11	151.4°	180.0°
C2	C1	C6	H12	89.3°	60.0°
C1	C2	C3	H8	55.1°	60.0°
C1	C2	C3	H7	174.5°	180.0°
C1	C2	H6	H5	119.0°	120.0°
N1	C4	C3	H2	118.8°	120.0°
C4	N1	C7	H13	121.3°	124.0°
N1	C4	C3	C2	156.5°	180.0°
C4	N1	C7	C8	134.2°	180.0°
N1	C4	C5	H9	23.5°	60.0°
N1	C4	C5	H10	142.7°	60.0°
N1	C4	C3	H8	36.2°	60.0°
N1	C4	C3	H7	83.2°	60.0°
C4	N1	C7	H15	14.0°	60.0°
C4	N1	C7	H14	105.7°	60.0°
C3	C4	N1	C7	61.9°	85.0°
C4	C3	C2	H8	120.3°	120.0°
C4	C3	C2	H7	120.3°	120.0°
C3	C4	C5	H9	148.9°	60.0°
C3	C4	C5	H10	91.8°	180.0°
C4	C3	H8	H7	119.1°	120.0°
C4	C3	C2	H6	55.1°	60.0°
C4	C3	C2	H5	174.5°	180.0°
C3	C4	N1	H13	59.4°	39.0°
N2	N3	C16	H3	180.0°	179.9°
N3	N2	C15	C11	177.1°	180.0°
N3	N2	C15	C14	0.1°	0.1°
N2	N3	C16	C14	0.5°	0.0°
N2	N3	C16	C17	175.5°	180.0°
N2	C15	C11	C10	3.2°	0.1°
C15	N2	N3	C16	0.2°	0.1°
N2	C15	C11	C14	177.2°	180.0°
N2	C15	C11	C12	176.7°	179.9°
N2	C15	C14	C16	0.4°	0.1°
N2	C15	C14	C13	178.1°	180.0°
C15	N2	N3	H3	179.8°	179.9°
C9	C10	C11	H17	180.0°	179.5°
C10	C9	C8	H16	180.0°	179.5°
C9	C10	C11	C15	179.9°	179.8°
C9	C10	C11	C12	0.1°	0.3°
C10	C9	C8	C7	174.8°	179.7°
C10	C9	C8	C21	1.2°	0.5°
C11	C10	C9	C8	0.5°	0.5°
C10	C11	C15	C12	180.0°	180.0°
C10	C11	C15	C14	179.5°	180.0°
C10	C11	C12	C21	0.1°	0.0°
C10	C11	C12	C13	179.2°	180.0°
C11	C10	C9	H16	179.5°	180.0°
N1	C7	C8	C9	48.2°	90.2°
N1	C7	C8	H15	120.2°	120.0°
N1	C7	C8	H14	120.2°	120.0°
N1	C7	C8	C21	127.8°	89.9°
C7	N1	C4	H2	56.6°	35.0°
N1	C7	H15	H14	119.5°	120.0°
C3	C2	C1	H1	88.6°	60.1°
C2	C3	C4	H2	84.7°	60.0°
C2	C3	H8	H7	119.1°	120.0°
C3	C2	H6	H5	119.0°	120.0°
N3	C16	C14	C15	0.5°	0.0°
N3	C16	C14	C17	175.8°	180.0°
N3	C16	C14	C13	176.6°	179.9°
N3	C16	C17	C18	5.3°	134.7°
N3	C16	C17	C20	179.0°	45.0°
C9	C8	C7	C21	176.0°	179.8°
C9	C8	C21	C12	1.5°	0.2°
C9	C8	C7	H15	168.4°	149.7°
C9	C8	C7	H14	72.0°	29.8°
C9	C8	C21	H23	178.6°	179.8°
C8	C9	C10	H17	179.5°	180.0°
C11	C15	C14	C16	177.7°	180.0°
C11	C15	C14	C13	0.1°	0.0°
C15	C11	C12	C21	179.9°	180.0°
C15	C11	C12	C13	0.8°	0.0°
C15	C11	C10	H17	0.0°	0.3°
C14	C15	C11	C12	0.5°	0.0°
C15	C14	C16	C13	176.1°	179.9°
C15	C14	C16	C17	175.3°	180.0°
C15	C14	C13	C12	0.5°	0.0°
C15	C14	C13	H19	119.7°	119.2°
C15	C14	C13	H18	118.6°	119.2°
C11	C12	C21	C8	0.9°	0.0°
C11	C12	C13	C14	0.9°	0.1°
C11	C12	C21	C13	179.1°	179.9°
C11	C12	C21	H23	179.1°	180.0°
C11	C12	C13	H19	120.0°	119.2°
C11	C12	C13	H18	118.3°	119.2°
C12	C11	C10	H17	179.9°	179.8°
C16	C14	C13	C12	175.5°	180.0°
C14	C16	C17	C18	169.8°	45.3°
C14	C16	C17	C20	3.9°	135.0°
C16	C14	C13	H19	56.4°	60.8°
C16	C14	C13	H18	65.4°	60.8°
C14	C16	N3	H3	179.5°	179.9°
C17	C16	C14	C13	0.8°	0.0°
C16	C17	C18	C20	174.9°	179.8°
C16	C17	C18	O2	174.2°	179.8°
C16	C17	C20	C19	174.3°	180.0°
C16	C17	C20	H22	5.8°	0.1°
C16	C17	C18	H20	5.8°	0.1°
C17	C16	N3	H3	4.5°	0.1°
C7	C8	C21	C12	174.6°	180.0°
C8	C7	N1	H13	104.5°	56.0°
C8	C7	H15	H14	119.5°	119.9°
C7	C8	C21	H23	5.3°	0.1°
C7	C8	C9	H16	5.1°	0.2°
C8	C21	C12	H23	180.0°	180.0°
C8	C21	C12	C13	178.2°	179.9°
C21	C8	C7	H15	7.6°	30.1°
C21	C8	C7	H14	112.0°	150.0°
C21	C8	C9	H16	178.8°	180.0°
C14	C13	C12	C21	180.0°	180.0°
C14	C13	C12	H19	119.1°	119.1°
C14	C13	C12	H18	119.1°	119.3°
C14	C13	H19	H18	122.6°	121.7°
C21	C12	C13	H19	60.8°	60.9°
C21	C12	C13	H18	60.9°	60.7°
C13	C12	C21	H23	1.8°	0.0°
C12	C13	H19	H18	122.6°	121.6°
C17	C18	O2	H20	180.0°	179.7°
C17	C18	O2	C19	0.7°	0.4°
C18	C17	C20	C19	0.4°	0.3°
C18	C17	C20	H22	179.6°	179.7°
O2	C18	C17	C20	0.7°	0.4°
C18	O2	C19	C20	0.4°	0.3°
C18	O2	C19	H21	179.6°	179.7°
C17	C20	C19	O2	0.0°	0.0°
C17	C20	C19	H22	180.0°	179.9°
C17	C20	C19	H21	180.0°	180.0°
C20	C17	C18	H20	179.3°	179.8°
O2	C19	C20	H21	180.0°	180.0°
O2	C19	C20	H22	180.0°	179.9°
C19	O2	C18	H20	179.3°	179.8°
H4	O1	C1	H1	61.6°	60.0°
H1	C1	C6	H11	90.2°	60.0°
H1	C1	C6	H12	29.1°	180.0°
H1	C1	C2	H6	151.1°	180.0°
H1	C1	C2	H5	31.7°	60.0°
H11	C6	C5	H9	55.6°	60.0°
H11	C6	C5	H10	63.7°	60.1°
H12	C6	C5	H9	63.8°	180.0°
H12	C6	C5	H10	176.9°	59.9°
H9	C5	C4	H2	94.0°	180.0°
H10	C5	C4	H2	25.3°	60.0°
H2	C4	C3	H8	155.0°	180.0°
H2	C4	C3	H7	35.6°	60.0°
H2	C4	N1	H13	177.9°	159.0°
H8	C3	C2	H6	175.4°	180.0°
H8	C3	C2	H5	65.2°	60.0°
H7	C3	C2	H6	65.2°	60.0°
H7	C3	C2	H5	54.2°	60.0°
H13	N1	C7	H15	135.3°	176.0°
H13	N1	C7	H14	15.7°	63.9°
H22	C20	C19	H21	0.0°	0.1°
H17	C10	C9	H16	0.5°	0.5°

Definition date:	2012-07-03
Last modified:	2012-08-17
Release status:	REL
Processing site:	RCSB
Derived from:	4FTJ