KES

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C5	doub	1.36Å	1.35Å	Aromatic
C	C1	sing	1.40Å	1.42Å	Aromatic
C5	N2	sing	1.36Å	1.38Å	Aromatic
C1	N	doub	1.32Å	1.33Å	Aromatic
CL	C12	sing	1.74Å	1.74Å
C13	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.39Å	1.38Å	Aromatic
N	C2	sing	1.33Å	1.36Å	Aromatic
N2	C2	sing	1.37Å	1.37Å	Aromatic
N2	N1	sing	1.40Å	1.38Å	Aromatic
C14	C15	sing	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.38Å	Aromatic
C2	C3	doub	1.41Å	1.40Å	Aromatic
N1	C4	doub	1.31Å	1.33Å	Aromatic
C15	O1	sing	1.36Å	1.37Å
C15	C10	doub	1.40Å	1.41Å	Aromatic
C11	C10	sing	1.40Å	1.40Å	Aromatic
F	C16	sing	1.40Å	1.34Å
C3	C4	sing	1.41Å	1.40Å	Aromatic
C3	C6	sing	1.47Å	1.49Å
O1	C16	sing	1.43Å	1.34Å
C10	C9	sing	1.48Å	1.48Å
C16	F1	sing	1.40Å	1.32Å
N3	C6	sing	1.35Å	1.37Å
N3	C7	sing	1.40Å	1.42Å
C6	O	doub	1.22Å	1.23Å
C9	C7	doub	1.38Å	1.42Å	Aromatic
C9	N5	sing	1.37Å	1.34Å	Aromatic
C7	C8	sing	1.40Å	1.42Å	Aromatic
N5	N4	sing	1.40Å	1.35Å	Aromatic
C8	N4	doub	1.31Å	1.33Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
N3	H7	sing	0.97Å	1.00Å
C16	H8	sing	1.09Å	1.10Å
N5	H9	sing	0.97Å	1.00Å
C	H10	sing	1.08Å	1.08Å
C1	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C	C1	118.6°	119.4°
C	C5	N2	117.7°	119.1°
C	C5	H3	121.1°	120.4°
C5	C	H10	120.7°	120.3°
C	C1	N	124.5°	120.1°
C1	C	H10	120.7°	120.4°
C	C1	H11	117.8°	120.0°
C5	N2	C2	121.2°	119.7°
C5	N2	N1	127.0°	132.1°
N2	C5	H3	121.2°	120.4°
C1	N	C2	115.4°	120.9°
N	C1	H11	117.8°	119.9°
CL	C12	C13	119.1°	119.9°
CL	C12	C11	119.0°	119.9°
C14	C13	C12	119.2°	120.3°
C13	C14	C15	119.9°	120.1°
C13	C14	H2	120.0°	120.0°
C14	C13	H6	120.4°	119.8°
C13	C12	C11	121.8°	120.2°
C12	C13	H6	120.4°	119.9°
N	C2	N2	122.5°	120.8°
N	C2	C3	131.2°	132.5°
C2	N2	N1	111.7°	108.1°
N2	C2	C3	106.2°	106.7°
N2	N1	C4	104.6°	109.5°
C14	C15	O1	122.4°	120.1°
C14	C15	C10	120.9°	119.8°
C15	C14	H2	120.1°	119.9°
C12	C11	C10	119.8°	119.9°
C12	C11	H4	120.1°	120.0°
C2	C3	C4	104.5°	106.9°
C2	C3	C6	126.5°	126.5°
N1	C4	C3	112.8°	108.8°
N1	C4	H1	123.6°	125.6°
O1	C15	C10	116.6°	120.1°
C15	O1	C16	118.3°	117.0°
C15	C10	C11	118.3°	119.6°
C15	C10	C9	123.5°	120.1°
C11	C10	C9	118.2°	120.2°
C10	C11	H4	120.1°	120.0°
F	C16	O1	113.9°	109.5°
F	C16	F1	119.7°	109.5°
F	C16	H8	103.9°	109.5°
C4	C3	C6	128.5°	126.6°
C3	C4	H1	123.6°	125.6°
C3	C6	N3	115.3°	120.0°
C3	C6	O	121.1°	120.0°
O1	C16	F1	109.4°	109.4°
O1	C16	H8	103.9°	109.5°
C10	C9	C7	128.4°	126.5°
C10	C9	N5	122.7°	126.5°
F1	C16	H8	104.1°	109.4°
C6	N3	C7	124.0°	120.0°
N3	C6	O	123.6°	120.0°
C6	N3	H7	118.0°	120.0°
N3	C7	C9	124.6°	126.3°
N3	C7	C8	129.7°	126.2°
C7	N3	H7	118.0°	120.0°
C7	C9	N5	108.8°	107.0°
C9	C7	C8	105.6°	107.5°
C9	N5	N4	107.4°	107.9°
C9	N5	H9	126.3°	126.1°
C7	C8	N4	105.7°	108.7°
C7	C8	H5	127.1°	125.7°
N5	N4	C8	112.4°	108.9°
N4	N5	H9	126.3°	126.1°
N4	C8	H5	127.1°	125.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C	C1	H10	180.0°	180.0°
C	C5	N2	H3	180.0°	179.9°
C5	C	C1	N	2.1°	0.0°
C	C5	N2	C2	0.3°	0.1°
C	C5	N2	N1	177.0°	180.0°
C5	C	C1	H11	177.9°	180.0°
C1	C	C5	N2	1.9°	0.1°
C	C1	N	H11	180.0°	180.0°
C	C1	N	C2	0.1°	0.0°
C1	C	C5	H3	178.1°	180.0°
C5	N2	C2	N	2.6°	0.0°
C5	N2	C2	N1	177.2°	179.9°
C5	N2	C2	C3	173.9°	179.8°
C5	N2	N1	C4	175.1°	180.0°
N2	C5	C	H10	178.1°	180.0°
C1	N	C2	N2	2.4°	0.0°
C1	N	C2	C3	173.2°	179.7°
N	C1	C	H10	177.9°	180.0°
CL	C12	C13	C14	177.1°	179.8°
CL	C12	C13	C11	178.3°	179.1°
CL	C12	C11	C10	177.1°	180.0°
CL	C12	C11	H4	2.9°	0.0°
CL	C12	C13	H6	2.9°	0.3°
C14	C13	C12	H6	180.0°	179.9°
C13	C14	C15	H2	180.0°	179.7°
C14	C13	C12	C11	1.2°	0.6°
C13	C14	C15	O1	179.2°	179.7°
C13	C14	C15	C10	0.7°	0.3°
C12	C13	C14	C15	0.2°	0.0°
C13	C12	C11	C10	1.2°	0.9°
C12	C13	C14	H2	179.8°	179.7°
C13	C12	C11	H4	178.8°	179.1°
N	C2	N2	C3	176.6°	179.8°
N	C2	N2	N1	179.8°	180.0°
N	C2	C3	C4	179.3°	179.9°
N	C2	C3	C6	6.6°	0.1°
C2	N	C1	H11	179.9°	180.0°
C2	N2	N1	C4	1.8°	0.0°
N2	C2	C3	C4	3.2°	0.4°
N2	C2	C3	C6	169.6°	179.8°
C2	N2	C5	H3	179.7°	180.0°
N1	N2	C2	C3	3.2°	0.2°
N2	N1	C4	C3	0.3°	0.2°
N2	N1	C4	H1	179.7°	180.0°
N1	N2	C5	H3	3.0°	0.1°
C14	C15	O1	C10	178.5°	179.9°
C14	C15	C10	C11	0.8°	0.0°
C14	C15	O1	C16	62.8°	0.0°
C14	C15	C10	C9	179.7°	179.4°
C15	C14	C13	H6	179.8°	179.9°
C12	C11	C10	C15	0.2°	0.6°
C12	C11	C10	H4	180.0°	179.9°
C12	C11	C10	C9	178.8°	180.0°
C11	C12	C13	H6	178.8°	179.5°
C2	C3	C4	N1	2.2°	0.3°
C2	C3	C4	C6	172.5°	179.8°
C2	C3	C6	N3	3.5°	179.8°
C2	C3	C6	O	173.7°	0.2°
C2	C3	C4	H1	177.8°	179.8°
N1	C4	C3	H1	180.0°	179.8°
N1	C4	C3	C6	170.3°	179.8°
O1	C15	C10	C11	179.3°	180.0°
C15	O1	C16	F	97.1°	60.0°
O1	C15	C10	C9	1.7°	0.6°
C15	O1	C16	F1	125.9°	60.0°
O1	C15	C14	H2	0.8°	0.1°
C15	O1	C16	H8	15.2°	180.0°
C15	C10	C11	C9	179.0°	179.4°
C10	C15	O1	C16	118.7°	180.0°
C15	C10	C9	C7	51.9°	64.5°
C15	C10	C9	N5	125.0°	115.5°
C10	C15	C14	H2	179.2°	180.0°
C15	C10	C11	H4	179.8°	179.5°
C11	C10	C9	C7	129.2°	114.9°
C11	C10	C9	N5	54.0°	65.0°
F	C16	O1	F1	137.0°	120.1°
F	C16	O1	H8	112.3°	120.0°
F	C16	F1	H8	115.4°	120.0°
C4	C3	C6	N3	174.5°	0.0°
C4	C3	C6	O	2.7°	180.0°
C3	C6	N3	O	177.1°	179.9°
C3	C6	N3	C7	173.0°	180.0°
C6	C3	C4	H1	9.7°	0.0°
C3	C6	N3	H7	7.0°	0.0°
O1	C16	F1	H8	110.5°	119.9°
C10	C9	C7	N3	6.6°	0.2°
C10	C9	C7	N5	177.2°	180.0°
C10	C9	C7	C8	175.5°	180.0°
C10	C9	N5	N4	176.1°	180.0°
C9	C10	C11	H4	1.2°	0.1°
C10	C9	N5	H9	3.9°	0.0°
C6	N3	C7	H7	180.0°	180.0°
C6	N3	C7	C9	179.6°	179.7°
C6	N3	C7	C8	3.1°	0.0°
C7	N3	C6	O	4.2°	0.0°
N3	C7	C9	C8	177.8°	179.8°
N3	C7	C9	N5	176.2°	179.7°
N3	C7	C8	N4	176.3°	179.8°
N3	C7	C8	H5	3.7°	0.3°
O	C6	N3	H7	175.8°	180.0°
C7	C9	N5	N4	1.3°	0.0°
C9	C7	C8	N4	1.4°	0.0°
C9	C7	C8	H5	178.6°	180.0°
C9	C7	N3	H7	0.4°	0.2°
C7	C9	N5	H9	178.7°	180.0°
N5	C9	C7	C8	1.6°	0.0°
C9	N5	N4	H9	180.0°	180.0°
C9	N5	N4	C8	0.4°	0.0°
C7	C8	N4	N5	0.7°	0.0°
C7	C8	N4	H5	180.0°	180.0°
C8	C7	N3	H7	176.9°	180.0°
N5	N4	C8	H5	179.3°	180.0°
C8	N4	N5	H9	179.6°	180.0°
H2	C14	C13	H6	0.2°	0.2°
H3	C5	C	H10	1.9°	0.1°
H10	C	C1	H11	2.1°	0.0°

Release date:	2019-04-24
Definition date:	2018-11-29
Last modified:	2019-04-19
Release status:	REL
Processing site:	RCSB
Derived from:	6N79