KX5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C9	doub	1.21Å	1.21Å
C9	C8	sing	1.51Å	1.50Å
C9	O	sing	1.34Å	1.30Å
C7	C8	sing	1.53Å	1.52Å
C7	N1	sing	1.47Å	1.46Å
C10	N1	sing	1.34Å	1.35Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
N1	N	sing	1.40Å	1.35Å	Aromatic
O2	C12	doub	1.22Å	1.23Å
C12	N2	sing	1.35Å	1.33Å
C12	C11	sing	1.47Å	1.53Å
N2	C13	sing	1.47Å	1.46Å
C11	C6	sing	1.47Å	1.44Å	Aromatic
C13	C14	sing	1.53Å	1.53Å
N	C6	doub	1.31Å	1.33Å	Aromatic
C6	C5	sing	1.48Å	1.48Å
C14	C15	sing	1.51Å	1.51Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C2	sing	1.39Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C15	C20	sing	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.38Å	1.38Å	Aromatic
C3	C	doub	1.38Å	1.38Å	Aromatic
C20	C19	doub	1.38Å	1.39Å	Aromatic
C1	C	sing	1.39Å	1.37Å	Aromatic
C1	CL1	sing	1.74Å	1.72Å
C	CL	sing	1.74Å	1.73Å
C18	C19	sing	1.38Å	1.38Å	Aromatic
N2	H1	sing	0.97Å	1.00Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C16	H7	sing	1.08Å	1.08Å
C18	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
O	H12	sing	0.97Å	0.95Å
C2	H13	sing	1.08Å	1.08Å
C4	H14	sing	1.08Å	1.08Å
C3	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C20	H18	sing	1.08Å	1.08Å
C17	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C9	C8	123.6°	120.0°
O1	C9	O	123.3°	120.0°
C8	C9	O	113.1°	120.0°
C9	C8	C7	113.2°	109.5°
C9	C8	H10	108.5°	109.5°
C9	C8	H11	108.5°	109.5°
C9	O	H12	109.5°	117.0°
C8	C7	N1	112.5°	109.5°
C8	C7	H2	108.7°	109.5°
C8	C7	H3	108.7°	109.4°
C7	C8	H10	108.5°	109.5°
C7	C8	H11	108.5°	109.4°
C7	N1	C10	127.9°	125.2°
C7	N1	N	118.6°	125.1°
N1	C7	H2	108.7°	109.5°
N1	C7	H3	108.7°	109.5°
N1	C10	C11	107.0°	107.9°
C10	N1	N	112.9°	109.7°
N1	C10	H4	126.5°	126.1°
C10	C11	C12	123.0°	126.8°
C10	C11	C6	104.2°	106.4°
C11	C10	H4	126.5°	126.1°
N1	N	C6	105.0°	109.0°
O2	C12	N2	122.2°	120.0°
O2	C12	C11	121.3°	120.0°
N2	C12	C11	116.5°	120.0°
C12	N2	C13	122.8°	120.0°
C12	N2	H1	118.6°	120.0°
C12	C11	C6	132.8°	126.8°
N2	C13	C14	112.4°	109.5°
C13	N2	H1	118.6°	120.0°
N2	C13	H5	108.7°	109.5°
N2	C13	H6	108.7°	109.5°
C11	C6	N	110.7°	107.0°
C11	C6	C5	131.7°	126.5°
C13	C14	C15	115.6°	109.5°
C14	C13	H5	108.7°	109.5°
C14	C13	H6	108.7°	109.4°
C13	C14	H16	107.9°	109.5°
C13	C14	H17	107.9°	109.5°
N	C6	C5	117.4°	126.5°
C6	C5	C4	119.5°	120.1°
C6	C5	C2	121.5°	120.1°
C14	C15	C16	121.7°	119.9°
C14	C15	C20	120.1°	120.0°
C15	C14	H16	107.9°	109.5°
C15	C14	H17	107.9°	109.5°
C4	C5	C2	118.6°	119.8°
C5	C4	C3	120.7°	119.9°
C5	C4	H14	119.7°	120.0°
C5	C2	C1	120.1°	119.9°
C5	C2	H13	119.9°	120.0°
C15	C16	C17	120.8°	119.9°
C16	C15	C20	118.2°	120.0°
C15	C16	H7	119.6°	120.0°
C16	C17	C18	120.2°	120.0°
C17	C16	H7	119.6°	120.0°
C16	C17	H19	119.9°	120.0°
C4	C3	C	119.9°	120.1°
C3	C4	H14	119.6°	120.1°
C4	C3	H15	120.1°	119.9°
C15	C20	C19	120.8°	120.0°
C15	C20	H18	119.6°	120.0°
C2	C1	C	120.6°	120.1°
C2	C1	CL1	119.5°	120.0°
C1	C2	H13	120.0°	120.1°
C17	C18	C19	119.7°	120.0°
C17	C18	H8	120.2°	120.0°
C18	C17	H19	119.9°	120.0°
C3	C	C1	120.1°	120.2°
C3	C	CL	119.7°	119.9°
C	C3	H15	120.1°	119.9°
C20	C19	C18	120.3°	120.1°
C20	C19	H9	119.8°	120.0°
C19	C20	H18	119.6°	120.0°
C	C1	CL1	119.7°	119.9°
C1	C	CL	120.3°	119.9°
C19	C18	H8	120.2°	120.1°
C18	C19	H9	119.9°	119.9°
H2	C7	H3	109.5°	109.5°
H5	C13	H6	109.5°	109.5°
H10	C8	H11	109.5°	109.5°
H16	C14	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C9	C8	O	179.7°	180.0°
O1	C9	C8	C7	12.7°	0.0°
O1	C9	C8	H10	107.9°	120.0°
O1	C9	C8	H11	133.3°	120.0°
O1	C9	O	H12	0.0°	0.0°
C9	C8	C7	H10	120.5°	120.1°
C9	C8	C7	H11	120.6°	120.0°
C9	C8	C7	N1	69.1°	180.0°
C9	C8	C7	H2	51.4°	60.0°
C9	C8	C7	H3	170.5°	60.0°
C9	C8	H10	H11	118.3°	120.0°
C8	C9	O	H12	179.7°	180.0°
O	C9	C8	C7	167.0°	180.0°
O	C9	C8	H10	72.5°	60.0°
O	C9	C8	H11	46.4°	60.0°
C8	C7	N1	H2	120.5°	120.0°
C8	C7	N1	H3	120.4°	120.0°
C8	C7	N1	C10	100.6°	125.0°
C8	C7	N1	N	89.0°	55.1°
C8	C7	H2	H3	118.6°	120.0°
C7	C8	H10	H11	118.3°	120.0°
C7	N1	C10	N	170.8°	179.9°
C7	N1	C10	C11	168.5°	179.9°
C7	N1	N	C6	169.1°	179.8°
N1	C7	H2	H3	118.6°	120.0°
C7	N1	C10	H4	11.5°	0.1°
N1	C7	C8	H10	170.4°	59.9°
N1	C7	C8	H11	51.5°	60.0°
N1	C10	C11	H4	180.0°	180.0°
N1	C10	C11	C12	176.6°	179.8°
N1	C10	C11	C6	1.0°	0.2°
C10	N1	N	C6	2.6°	0.1°
C10	N1	C7	H2	19.8°	115.0°
C10	N1	C7	H3	138.9°	5.0°
C11	C10	N1	N	2.3°	0.0°
C10	C11	C12	O2	109.2°	180.0°
C10	C11	C12	N2	68.5°	0.0°
C10	C11	C12	C6	176.8°	179.9°
C10	C11	C6	N	0.6°	0.2°
C10	C11	C6	C5	174.5°	180.0°
N1	N	C6	C11	1.9°	0.2°
N1	N	C6	C5	173.9°	180.0°
N	N1	C7	H2	150.5°	64.9°
N	N1	C7	H3	31.5°	175.1°
N	N1	C10	H4	177.7°	180.0°
O2	C12	N2	C11	177.7°	180.0°
O2	C12	N2	C13	28.7°	0.0°
O2	C12	C11	C6	67.7°	0.0°
O2	C12	N2	H1	151.3°	179.9°
C12	N2	C13	H1	180.0°	180.0°
N2	C12	C11	C6	114.6°	180.0°
C12	N2	C13	C14	64.4°	180.0°
C12	N2	C13	H5	175.1°	60.0°
C12	N2	C13	H6	56.0°	60.0°
C11	C12	N2	C13	153.6°	180.0°
C12	C11	C6	N	177.8°	179.7°
C12	C11	C6	C5	2.8°	0.0°
C11	C12	N2	H1	26.4°	0.1°
C12	C11	C10	H4	3.4°	0.2°
N2	C13	C14	H5	120.4°	120.0°
N2	C13	C14	H6	120.5°	120.0°
N2	C13	C14	C15	77.2°	180.0°
N2	C13	H5	H6	118.7°	120.0°
N2	C13	C14	H16	161.9°	60.0°
N2	C13	C14	H17	43.7°	60.0°
C11	C6	N	C5	175.8°	179.8°
C11	C6	C5	C4	140.2°	145.0°
C11	C6	C5	C2	46.5°	35.3°
C6	C11	C10	H4	179.0°	179.9°
C13	C14	C15	H16	120.9°	120.0°
C13	C14	C15	H17	120.9°	120.0°
C13	C14	C15	C16	25.5°	90.3°
C13	C14	C15	C20	157.1°	90.0°
C14	C13	N2	H1	115.6°	0.0°
C14	C13	H5	H6	118.6°	120.0°
C13	C14	H16	H17	117.2°	120.0°
N	C6	C5	C4	34.6°	35.3°
N	C6	C5	C2	138.7°	144.4°
C6	C5	C4	C2	173.5°	179.7°
C6	C5	C4	C3	171.8°	180.0°
C6	C5	C2	C1	170.3°	179.7°
C6	C5	C2	H13	9.7°	0.3°
C6	C5	C4	H14	8.2°	0.3°
C14	C15	C16	C20	177.4°	179.7°
C14	C15	C16	C17	176.3°	179.7°
C14	C15	C20	C19	176.3°	179.7°
C15	C14	C13	H5	43.2°	60.0°
C15	C14	C13	H6	162.3°	60.0°
C14	C15	C16	H7	3.6°	0.2°
C15	C14	H16	H17	117.2°	120.0°
C14	C15	C20	H18	3.7°	0.3°
C5	C4	C3	H14	180.0°	179.7°
C4	C5	C2	C1	3.0°	0.0°
C5	C4	C3	C	0.1°	0.6°
C4	C5	C2	H13	177.0°	180.0°
C5	C4	C3	H15	179.9°	179.9°
C2	C5	C4	C3	1.7°	0.3°
C5	C2	C1	H13	180.0°	180.0°
C5	C2	C1	C	2.8°	0.0°
C5	C2	C1	CL1	171.7°	179.8°
C2	C5	C4	H14	178.3°	180.0°
C15	C16	C17	H7	180.0°	179.9°
C15	C16	C17	C18	0.3°	0.1°
C16	C15	C20	C19	1.2°	0.0°
C16	C15	C14	H16	146.4°	149.7°
C16	C15	C14	H17	95.4°	29.7°
C16	C15	C20	H18	178.8°	180.0°
C15	C16	C17	H19	179.8°	180.0°
C17	C16	C15	C20	1.0°	0.0°
C16	C17	C18	H19	180.0°	180.0°
C16	C17	C18	C19	0.5°	0.1°
C16	C17	C18	H8	179.6°	180.0°
C4	C3	C	H15	180.0°	179.5°
C4	C3	C	C1	0.2°	0.6°
C4	C3	C	CL	179.5°	179.5°
C15	C20	C19	H18	180.0°	180.0°
C15	C20	C19	C18	0.5°	0.0°
C20	C15	C16	H7	179.0°	179.9°
C15	C20	C19	H9	179.5°	180.0°
C20	C15	C14	H16	36.2°	30.0°
C20	C15	C14	H17	82.0°	150.0°
C2	C1	C	C3	1.1°	0.3°
C2	C1	C	CL1	174.4°	179.7°
C2	C1	C	CL	179.1°	179.8°
C17	C18	C19	C20	0.4°	0.1°
C17	C18	C19	H8	180.0°	179.9°
C18	C17	C16	H7	179.8°	180.0°
C17	C18	C19	H9	179.6°	179.9°
C3	C	C1	CL	179.7°	180.0°
C3	C	C1	CL1	173.3°	180.0°
C	C3	C4	H14	179.9°	179.7°
C20	C19	C18	H9	180.0°	180.0°
C20	C19	C18	H8	179.7°	180.0°
C	C1	C2	H13	177.2°	180.0°
C1	C	C3	H15	179.8°	179.9°
CL1	C1	C	CL	6.4°	0.0°
CL1	C1	C2	H13	8.3°	0.3°
CL	C	C3	H15	0.4°	0.0°
C18	C19	C20	H18	179.5°	179.9°
C19	C18	C17	H19	179.5°	179.9°
H1	N2	C13	H5	4.8°	120.0°
H1	N2	C13	H6	123.9°	119.9°
H2	C7	C8	H10	69.2°	179.9°
H2	C7	C8	H11	171.9°	60.0°
H3	C7	C8	H10	50.0°	60.0°
H3	C7	C8	H11	68.9°	180.0°
H5	C13	C14	H16	77.7°	180.0°
H5	C13	C14	H17	164.1°	60.0°
H6	C13	C14	H16	41.4°	60.0°
H6	C13	C14	H17	76.8°	180.0°
H7	C16	C17	H19	0.2°	0.0°
H8	C18	C19	H9	0.3°	0.1°
H8	C18	C17	H19	0.5°	0.0°
H9	C19	C20	H18	0.5°	0.0°
H14	C4	C3	H15	0.1°	0.2°

Release date:	2020-07-22
Definition date:	2019-07-02
Last modified:	2020-07-17
Release status:	REL
Processing site:	PDBE
Derived from:	6S69