5KY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F1	C12	sing	1.40Å	1.33Å
F	C12	sing	1.40Å	1.31Å
C12	C11	sing	1.51Å	1.50Å
C12	F2	sing	1.40Å	1.33Å
C13	C11	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.39Å	1.40Å	Aromatic
N2	C14	sing	1.40Å	1.38Å
C11	C10	sing	1.38Å	1.39Å	Aromatic
C14	C8	doub	1.40Å	1.41Å	Aromatic
C10	C9	doub	1.38Å	1.38Å	Aromatic
C8	C9	sing	1.39Å	1.40Å	Aromatic
C8	N1	sing	1.40Å	1.42Å
N1	C7	sing	1.35Å	1.37Å
O1	C5	doub	1.22Å	1.30Å
C7	N	sing	1.35Å	1.37Å
C7	O2	doub	1.22Å	1.23Å
C5	O	sing	1.35Å	1.23Å
C5	C4	sing	1.47Å	1.51Å
N	C6	sing	1.39Å	1.42Å
C4	C6	doub	1.40Å	1.42Å	Aromatic
C4	C3	sing	1.40Å	1.40Å	Aromatic
C6	C15	sing	1.39Å	1.40Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C15	C1	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.39Å	1.39Å	Aromatic
C1	C	sing	1.51Å	1.51Å
C3	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
N2	H9	sing	0.97Å	1.00Å
N2	H10	sing	0.97Å	1.00Å
N1	H11	sing	0.97Å	1.00Å
N	H12	sing	0.97Å	1.00Å
O	H13	sing	0.97Å	0.95Å
C15	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F1	C12	F	108.0°	109.5°
F1	C12	C11	112.9°	109.5°
F1	C12	F2	107.2°	109.5°
F	C12	C11	112.5°	109.4°
F	C12	F2	102.0°	109.5°
C11	C12	F2	113.6°	109.5°
C12	C11	C13	120.2°	119.9°
C12	C11	C10	120.3°	119.9°
C11	C13	C14	120.4°	120.0°
C13	C11	C10	119.5°	120.2°
C11	C13	H8	119.8°	120.0°
C13	C14	N2	120.3°	120.1°
C13	C14	C8	119.3°	119.8°
C14	C13	H8	119.8°	120.0°
N2	C14	C8	120.3°	120.1°
C14	N2	H9	109.5°	120.0°
C14	N2	H10	109.5°	120.0°
C11	C10	C9	121.1°	120.2°
C11	C10	H6	119.4°	119.9°
C14	C8	C9	119.8°	119.8°
C14	C8	N1	118.6°	120.1°
C10	C9	C8	120.0°	120.0°
C9	C10	H6	119.5°	119.9°
C10	C9	H7	120.0°	120.0°
C9	C8	N1	121.7°	120.1°
C8	C9	H7	120.0°	119.9°
C8	N1	C7	126.1°	120.0°
C8	N1	H11	116.9°	120.0°
N1	C7	N	112.3°	120.0°
N1	C7	O2	123.3°	120.0°
C7	N1	H11	117.0°	120.0°
O1	C5	O	121.5°	120.0°
O1	C5	C4	117.6°	120.0°
N	C7	O2	124.5°	120.1°
C7	N	C6	128.5°	120.0°
C7	N	H12	115.7°	120.1°
O	C5	C4	120.9°	120.0°
C5	O	H13	109.5°	117.0°
C5	C4	C6	122.8°	120.2°
C5	C4	C3	118.6°	120.2°
N	C6	C4	119.7°	120.2°
N	C6	C15	121.1°	120.2°
C6	N	H12	115.7°	120.0°
C6	C4	C3	118.5°	119.6°
C4	C6	C15	119.2°	119.6°
C4	C3	C2	120.7°	119.9°
C4	C3	H1	119.6°	120.1°
C6	C15	C1	121.9°	120.1°
C6	C15	H14	119.1°	119.9°
C3	C2	C1	121.5°	120.4°
C2	C3	H1	119.6°	120.0°
C3	C2	H2	119.3°	119.9°
C15	C1	C2	118.1°	120.4°
C15	C1	C	120.9°	119.8°
C1	C15	H14	119.0°	120.0°
C2	C1	C	121.0°	119.8°
C1	C2	H2	119.3°	119.8°
C1	C	H3	109.5°	109.4°
C1	C	H4	109.5°	109.5°
C1	C	H5	109.5°	109.5°
H3	C	H4	109.5°	109.4°
H3	C	H5	109.5°	109.5°
H4	C	H5	109.4°	109.5°
H9	N2	H10	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F1	C12	F	C11	125.2°	120.0°
F1	C12	F	F2	112.7°	120.1°
F1	C12	C11	F2	122.3°	120.0°
F1	C12	C11	C13	17.0°	60.3°
F1	C12	C11	C10	166.2°	120.0°
F	C12	C11	F2	115.2°	119.9°
F	C12	C11	C13	139.5°	59.8°
F	C12	C11	C10	43.7°	120.0°
C12	C11	C13	C10	176.9°	179.7°
C12	C11	C13	C14	175.5°	180.0°
C12	C11	C10	C9	176.1°	179.9°
C12	C11	C10	H6	4.0°	0.0°
C12	C11	C13	H8	4.5°	0.0°
F2	C12	C11	C13	105.3°	179.7°
F2	C12	C11	C10	71.5°	0.0°
C11	C13	C14	H8	180.0°	180.0°
C11	C13	C14	N2	177.5°	180.0°
C11	C13	C14	C8	0.6°	0.0°
C13	C11	C10	C9	0.8°	0.3°
C13	C11	C10	H6	179.2°	179.8°
C13	C14	N2	C8	178.1°	180.0°
C14	C13	C11	C10	1.3°	0.3°
C13	C14	C8	C9	0.7°	0.3°
C13	C14	C8	N1	179.3°	180.0°
C13	C14	N2	H9	180.0°	0.0°
C13	C14	N2	H10	60.0°	180.0°
N2	C14	C8	C9	178.8°	179.7°
N2	C14	C8	N1	1.2°	0.0°
N2	C14	C13	H8	2.5°	0.0°
C14	N2	H9	H10	120.0°	180.0°
C11	C10	C9	H6	180.0°	179.9°
C11	C10	C9	C8	0.5°	0.1°
C11	C10	C9	H7	179.5°	180.0°
C10	C11	C13	H8	178.7°	179.7°
C14	C8	C9	C10	1.3°	0.3°
C14	C8	C9	N1	180.0°	179.7°
C14	C8	N1	C7	160.0°	145.0°
C14	C8	C9	H7	178.7°	179.7°
C8	C14	C13	H8	179.4°	180.0°
C8	C14	N2	H9	1.9°	180.0°
C8	C14	N2	H10	118.1°	0.0°
C14	C8	N1	H11	20.0°	35.1°
C10	C9	C8	H7	180.0°	179.9°
C10	C9	C8	N1	178.8°	180.0°
C9	C8	N1	C7	20.0°	34.7°
C8	C9	C10	H6	179.5°	180.0°
C9	C8	N1	H11	159.9°	145.2°
C8	N1	C7	H11	180.0°	180.0°
C8	N1	C7	N	171.0°	175.4°
C8	N1	C7	O2	8.7°	4.6°
N1	C8	C9	H7	1.2°	0.1°
N1	C7	N	O2	179.7°	179.9°
N1	C7	N	C6	176.7°	174.6°
N1	C7	N	H12	3.3°	5.5°
O1	C5	O	C4	179.0°	180.0°
O1	C5	C4	C6	5.3°	4.9°
O1	C5	C4	C3	171.9°	174.8°
O1	C5	O	H13	0.0°	0.1°
C7	N	C6	H12	180.0°	179.9°
C7	N	C6	C4	152.6°	145.1°
C7	N	C6	C15	25.1°	34.9°
N	C7	N1	H11	9.0°	4.7°
O2	C7	N	C6	3.0°	5.3°
O2	C7	N1	H11	171.3°	175.4°
O2	C7	N	H12	177.0°	174.6°
O	C5	C4	C6	175.7°	175.1°
O	C5	C4	C3	7.1°	5.2°
C5	C4	C6	N	7.5°	0.3°
C5	C4	C6	C3	177.2°	179.7°
C5	C4	C6	C15	174.8°	179.7°
C5	C4	C3	C2	176.2°	179.7°
C5	C4	C3	H1	3.8°	0.3°
C4	C5	O	H13	179.0°	180.0°
N	C6	C4	C15	177.8°	180.0°
N	C6	C4	C3	175.3°	180.0°
N	C6	C15	C1	175.9°	180.0°
N	C6	C15	H14	4.1°	0.1°
C6	C4	C3	C2	1.2°	0.0°
C4	C6	C15	C1	1.8°	0.0°
C6	C4	C3	H1	178.8°	180.0°
C4	C6	N	H12	27.4°	34.9°
C4	C6	C15	H14	178.2°	180.0°
C3	C4	C6	C15	2.4°	0.0°
C4	C3	C2	H1	180.0°	180.0°
C4	C3	C2	C1	0.8°	0.0°
C4	C3	C2	H2	179.2°	180.0°
C6	C15	C1	H14	180.0°	180.0°
C6	C15	C1	C2	0.1°	0.0°
C6	C15	C1	C	179.3°	180.0°
C15	C6	N	H12	154.9°	145.1°
C3	C2	C1	C15	1.4°	0.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C	178.0°	180.0°
C15	C1	C2	C	179.4°	180.0°
C15	C1	C2	H2	178.6°	180.0°
C15	C1	C	H3	89.7°	90.0°
C15	C1	C	H4	150.3°	29.9°
C15	C1	C	H5	30.3°	150.0°
C1	C2	C3	H1	179.2°	180.0°
C2	C1	C	H3	89.7°	90.0°
C2	C1	C	H4	30.3°	150.1°
C2	C1	C	H5	150.3°	30.0°
C2	C1	C15	H14	179.9°	180.0°
C	C1	C2	H2	2.1°	0.0°
C1	C	H3	H4	120.0°	119.9°
C1	C	H3	H5	120.0°	120.0°
C1	C	H4	H5	120.0°	120.1°
C	C1	C15	H14	0.7°	0.1°
H1	C3	C2	H2	0.8°	0.0°
H3	C	H4	H5	120.0°	120.0°
H6	C10	C9	H7	0.5°	0.1°

Release date:	2016-10-26
Definition date:	2015-10-15
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	5E9Q