KQE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	N1	doub	1.32Å	1.34Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
N1	C15	sing	1.32Å	1.34Å	Aromatic
C17	C13	doub	1.40Å	1.39Å	Aromatic
C15	C14	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.40Å	1.39Å	Aromatic
C13	C12	sing	1.48Å	1.47Å
C11	C12	sing	1.41Å	1.45Å	Aromatic
C11	C10	doub	1.36Å	1.36Å	Aromatic
F	C6	sing	1.40Å	1.29Å
C12	N2	doub	1.32Å	1.30Å	Aromatic
C10	C9	sing	1.41Å	1.41Å	Aromatic
F2	C6	sing	1.40Å	1.30Å
N2	N3	sing	1.40Å	1.39Å	Aromatic
C6	O	sing	1.43Å	1.32Å
C6	F1	sing	1.40Å	1.28Å
O	C4	sing	1.36Å	1.39Å
C9	N3	sing	1.37Å	1.37Å	Aromatic
C9	N	doub	1.33Å	1.34Å	Aromatic
N3	C7	sing	1.37Å	1.36Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.40Å	1.39Å	Aromatic
N	C8	sing	1.33Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C7	C8	doub	1.38Å	1.36Å	Aromatic
C7	C2	sing	1.48Å	1.47Å
C2	C1	doub	1.40Å	1.39Å	Aromatic
C5	C	doub	1.38Å	1.39Å	Aromatic
C1	C	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C16	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C16	C17	123.6°	120.9°
C16	N1	C15	117.0°	122.0°
N1	C16	H6	118.2°	119.6°
C16	C17	C13	119.0°	119.0°
C17	C16	H6	118.2°	119.6°
C16	C17	H7	120.5°	120.4°
N1	C15	C14	123.8°	120.9°
N1	C15	H10	118.1°	119.5°
C17	C13	C14	118.1°	118.2°
C17	C13	C12	121.4°	120.9°
C13	C17	H7	120.5°	120.5°
C15	C14	C13	118.5°	119.0°
C15	C14	H9	120.8°	120.5°
C14	C15	H10	118.1°	119.6°
C14	C13	C12	120.5°	120.9°
C13	C14	H9	120.7°	120.5°
C13	C12	C11	121.4°	119.7°
C13	C12	N2	116.0°	119.6°
C12	C11	C10	121.2°	120.1°
C11	C12	N2	122.6°	120.7°
C12	C11	H5	119.4°	120.0°
C11	C10	C9	117.4°	119.3°
C11	C10	H4	121.3°	120.3°
C10	C11	H5	119.4°	120.0°
F	C6	F2	108.8°	109.5°
F	C6	O	112.4°	109.5°
F	C6	F1	105.7°	109.5°
C12	N2	N3	114.8°	120.5°
C10	C9	N3	117.1°	119.2°
C10	C9	N	130.8°	132.4°
C9	C10	H4	121.3°	120.4°
F2	C6	O	112.4°	109.4°
F2	C6	F1	106.3°	109.5°
N2	N3	C9	126.8°	120.2°
N2	N3	C7	125.9°	132.8°
O	C6	F1	110.9°	109.5°
C6	O	C4	115.6°	117.0°
O	C4	C3	118.1°	120.0°
O	C4	C5	120.7°	119.9°
N3	C9	N	112.0°	108.4°
C9	N3	C7	107.1°	107.0°
C9	N	C8	103.2°	109.5°
N3	C7	C8	105.8°	106.7°
N3	C7	C2	123.6°	126.6°
C4	C3	C2	119.7°	119.8°
C3	C4	C5	120.9°	120.0°
C4	C3	H2	120.1°	120.1°
C3	C2	C7	119.8°	120.1°
C3	C2	C1	119.5°	119.8°
C2	C3	H2	120.1°	120.2°
N	C8	C7	111.8°	108.3°
N	C8	H11	124.1°	125.9°
C4	C5	C	119.2°	120.2°
C4	C5	H3	120.4°	119.9°
C8	C7	C2	130.4°	126.7°
C7	C8	H11	124.1°	125.8°
C7	C2	C1	120.6°	120.2°
C2	C1	C	120.2°	120.0°
C2	C1	H1	119.9°	120.0°
C5	C	C1	120.5°	120.2°
C	C5	H3	120.4°	119.9°
C5	C	H8	119.8°	119.9°
C	C1	H1	119.9°	120.0°
C1	C	H8	119.8°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C16	C17	H6	180.0°	179.2°
N1	C16	C17	C13	0.7°	0.5°
C16	N1	C15	C14	0.3°	0.5°
N1	C16	C17	H7	179.3°	179.5°
C16	N1	C15	H10	179.6°	179.4°
C17	C16	N1	C15	1.2°	0.8°
C16	C17	C13	H7	180.0°	180.0°
C16	C17	C13	C14	0.7°	0.1°
C16	C17	C13	C12	176.1°	179.7°
N1	C15	C14	H10	180.0°	180.0°
N1	C15	C14	C13	1.0°	0.1°
C15	N1	C16	H6	178.8°	180.0°
N1	C15	C14	H9	179.0°	180.0°
C17	C13	C14	C15	1.4°	0.4°
C17	C13	C14	C12	176.8°	179.6°
C17	C13	C12	C11	5.4°	0.4°
C17	C13	C12	N2	175.7°	179.7°
C13	C17	C16	H6	179.3°	179.7°
C17	C13	C14	H9	178.5°	179.8°
C15	C14	C13	H9	180.0°	179.9°
C15	C14	C13	C12	175.3°	180.0°
C14	C13	C12	C11	177.9°	180.0°
C14	C13	C12	N2	0.9°	0.1°
C14	C13	C17	H7	179.3°	179.9°
C13	C14	C15	H10	179.0°	180.0°
C13	C12	C11	N2	178.8°	179.9°
C13	C12	C11	C10	177.6°	180.0°
C13	C12	N2	N3	177.3°	180.0°
C13	C12	C11	H5	2.4°	0.1°
C12	C13	C17	H7	3.9°	0.3°
C12	C13	C14	H9	4.7°	0.1°
C12	C11	C10	H5	180.0°	179.9°
C12	C11	C10	C9	0.2°	0.1°
C11	C12	N2	N3	1.5°	0.1°
C12	C11	C10	H4	179.8°	180.0°
C10	C11	C12	N2	1.2°	0.1°
C11	C10	C9	H4	180.0°	179.9°
C11	C10	C9	N3	0.2°	0.1°
C11	C10	C9	N	175.7°	180.0°
F	C6	F2	O	125.1°	120.0°
F	C6	F2	F1	113.4°	120.0°
F	C6	O	F1	118.0°	120.0°
F	C6	O	C4	174.3°	60.0°
C12	N2	N3	C9	1.2°	0.1°
C12	N2	N3	C7	173.9°	179.7°
N2	C12	C11	H5	178.8°	180.0°
C10	C9	N3	N2	0.3°	0.1°
C10	C9	N3	N	176.6°	180.0°
C10	C9	N3	C7	175.5°	179.8°
C10	C9	N	C8	175.5°	179.6°
C9	C10	C11	H5	179.8°	180.0°
F2	C6	O	F1	118.9°	120.0°
F2	C6	O	C4	51.2°	180.0°
N2	N3	C9	C7	175.8°	179.7°
N2	N3	C9	N	176.9°	180.0°
N2	N3	C7	C8	177.1°	179.7°
N2	N3	C7	C2	1.3°	0.0°
C6	O	C4	C3	102.7°	180.0°
C6	O	C4	C5	84.1°	0.0°
F1	C6	O	C4	67.7°	60.0°
O	C4	C3	C5	173.2°	179.9°
O	C4	C3	C2	170.0°	180.0°
O	C4	C5	C	170.8°	180.0°
O	C4	C3	H2	10.0°	0.0°
O	C4	C5	H3	9.2°	0.0°
N3	C9	N	C8	0.5°	0.4°
C9	N3	C7	C8	1.2°	0.0°
C9	N3	C7	C2	174.5°	179.7°
N3	C9	C10	H4	179.8°	180.0°
N	C9	N3	C7	1.1°	0.3°
C9	N	C8	C7	0.3°	0.5°
N	C9	C10	H4	4.3°	0.1°
C9	N	C8	H11	179.7°	179.6°
N3	C7	C2	C3	48.9°	179.7°
N3	C7	C8	N	1.0°	0.3°
N3	C7	C8	C2	175.4°	179.7°
N3	C7	C2	C1	135.1°	0.3°
N3	C7	C8	H11	179.0°	179.7°
C4	C3	C2	H2	180.0°	180.0°
C4	C3	C2	C7	173.9°	180.0°
C4	C3	C2	C1	2.2°	0.0°
C3	C4	C5	C	2.2°	0.0°
C3	C4	C5	H3	177.8°	179.9°
C2	C3	C4	C5	3.1°	0.0°
C3	C2	C7	C8	136.5°	0.0°
C3	C2	C7	C1	176.1°	180.0°
C3	C2	C1	C	0.4°	0.0°
C3	C2	C1	H1	179.6°	179.7°
N	C8	C7	H11	180.0°	180.0°
N	C8	C7	C2	174.4°	180.0°
C4	C5	C	H3	180.0°	180.0°
C4	C5	C	C1	0.3°	0.0°
C5	C4	C3	H2	176.9°	179.9°
C4	C5	C	H8	179.7°	179.7°
C8	C7	C2	C1	39.5°	180.0°
C7	C2	C1	C	175.7°	180.0°
C7	C2	C1	H1	4.3°	0.3°
C7	C2	C3	H2	6.1°	0.0°
C2	C7	C8	H11	5.6°	0.0°
C2	C1	C	C5	0.6°	0.0°
C2	C1	C	H1	180.0°	179.8°
C1	C2	C3	H2	177.8°	180.0°
C2	C1	C	H8	179.4°	179.7°
C5	C	C1	H8	180.0°	179.7°
C5	C	C1	H1	179.4°	179.7°
C1	C	C5	H3	179.7°	180.0°
H1	C1	C	H8	0.6°	0.0°
H3	C5	C	H8	0.3°	0.3°
H4	C10	C11	H5	0.2°	0.1°
H6	C16	C17	H7	0.7°	0.3°
H9	C14	C15	H10	1.0°	0.1°

Release date:	2019-06-26
Definition date:	2019-06-18
Last modified:	2019-06-21
Release status:	REL
Processing site:	PDBE
Derived from:	6S11