KE0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C7	sing	1.74Å	1.74Å
C8	C7	doub	1.38Å	1.38Å	Aromatic
C8	C3	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.51Å	1.51Å
C2	C1	sing	1.53Å	1.53Å
C7	C6	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C	C1	sing	1.53Å	1.52Å
C	N	sing	1.47Å	1.48Å
C6	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	CL	sing	1.74Å	1.75Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
N	H10	sing	1.01Å	1.00Å
N	H11	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C7	C8	119.0°	120.0°
CL1	C7	C6	119.0°	120.0°
C7	C8	C3	119.5°	120.0°
C8	C7	C6	122.0°	120.0°
C7	C8	H7	120.2°	120.0°
C8	C3	C2	120.4°	120.0°
C8	C3	C4	119.3°	120.0°
C3	C8	H7	120.3°	120.0°
C3	C2	C1	113.5°	109.4°
C2	C3	C4	120.4°	120.0°
C3	C2	H3	108.4°	109.5°
C3	C2	H4	108.5°	109.5°
C2	C1	C	113.2°	109.5°
C2	C1	H1	108.5°	109.5°
C2	C1	H2	108.5°	109.5°
C1	C2	H3	108.5°	109.4°
C1	C2	H4	108.5°	109.4°
C7	C6	C5	117.7°	120.0°
C7	C6	H6	121.2°	120.0°
C3	C4	C5	119.7°	120.0°
C3	C4	H5	120.2°	120.0°
C1	C	N	110.0°	109.5°
C	C1	H1	108.5°	109.4°
C	C1	H2	108.6°	109.5°
C1	C	H8	109.3°	109.5°
C1	C	H9	109.3°	109.5°
N	C	H8	109.3°	109.5°
N	C	H9	109.3°	109.5°
C	N	H10	109.5°	111.0°
C	N	H11	109.4°	110.9°
C6	C5	C4	121.8°	120.0°
C6	C5	CL	119.0°	120.0°
C5	C6	H6	121.1°	120.0°
C4	C5	CL	119.1°	120.0°
C5	C4	H5	120.1°	119.9°
H1	C1	H2	109.5°	109.5°
H3	C2	H4	109.5°	109.5°
H8	C	H9	109.5°	109.4°
H10	N	H11	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C7	C8	C6	176.9°	179.8°
CL1	C7	C8	C3	175.6°	179.7°
CL1	C7	C6	C5	174.1°	180.0°
CL1	C7	C6	H6	5.9°	0.0°
CL1	C7	C8	H7	4.4°	0.0°
C7	C8	C3	H7	180.0°	179.7°
C7	C8	C3	C2	178.9°	179.8°
C7	C8	C3	C4	0.7°	0.5°
C8	C7	C6	C5	2.8°	0.2°
C8	C7	C6	H6	177.2°	179.8°
C8	C3	C2	C4	179.6°	179.7°
C8	C3	C2	C1	89.9°	90.3°
C3	C8	C7	C6	1.3°	0.5°
C8	C3	C4	C5	1.1°	0.3°
C8	C3	C2	H3	30.7°	149.7°
C8	C3	C2	H4	149.5°	29.6°
C8	C3	C4	H5	178.9°	179.7°
C3	C2	C1	H3	120.6°	120.0°
C3	C2	C1	H4	120.6°	120.0°
C3	C2	C1	C	174.5°	180.0°
C2	C3	C4	C5	178.6°	179.9°
C3	C2	C1	H1	53.9°	60.0°
C3	C2	C1	H2	65.0°	60.0°
C3	C2	H3	H4	118.2°	120.1°
C2	C3	C4	H5	1.4°	0.0°
C2	C3	C8	H7	1.1°	0.1°
C1	C2	C3	C4	90.5°	90.0°
C2	C1	C	H1	120.6°	120.0°
C2	C1	C	H2	120.5°	120.0°
C2	C1	C	N	169.7°	180.0°
C2	C1	H1	H2	118.3°	120.0°
C1	C2	H3	H4	118.2°	119.9°
C2	C1	C	H8	70.2°	60.0°
C2	C1	C	H9	49.6°	60.0°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	C4	2.4°	0.1°
C7	C6	C5	CL	174.1°	180.0°
C6	C7	C8	H7	178.7°	179.8°
C3	C4	C5	C6	0.5°	0.0°
C3	C4	C5	H5	180.0°	180.0°
C3	C4	C5	CL	176.0°	179.9°
C4	C3	C2	H3	148.9°	29.9°
C4	C3	C2	H4	30.1°	150.0°
C4	C3	C8	H7	179.3°	179.8°
C1	C	N	H8	120.1°	120.0°
C1	C	N	H9	120.1°	120.0°
C	C1	H1	H2	118.3°	120.0°
C	C1	C2	H3	65.0°	60.0°
C	C1	C2	H4	53.9°	60.0°
C1	C	H8	H9	119.7°	120.0°
C1	C	N	H10	180.0°	180.0°
C1	C	N	H11	60.0°	56.1°
N	C	C1	H1	49.1°	60.0°
N	C	C1	H2	69.8°	60.0°
N	C	H8	H9	119.8°	120.0°
C	N	H10	H11	120.0°	123.9°
C6	C5	C4	CL	176.5°	179.9°
C6	C5	C4	H5	179.5°	180.0°
C4	C5	C6	H6	177.6°	180.0°
CL	C5	C4	H5	4.0°	0.1°
CL	C5	C6	H6	5.9°	0.0°
H1	C1	C2	H3	174.5°	60.0°
H1	C1	C2	H4	66.7°	180.0°
H1	C1	C	H8	169.2°	180.0°
H1	C1	C	H9	71.0°	60.0°
H2	C1	C2	H3	55.6°	180.0°
H2	C1	C2	H4	174.4°	60.1°
H2	C1	C	H8	50.3°	60.1°
H2	C1	C	H9	170.1°	180.0°
H8	C	N	H10	59.9°	60.0°
H8	C	N	H11	179.9°	176.1°
H9	C	N	H10	59.9°	60.0°
H9	C	N	H11	60.1°	63.9°

Release date:	2022-10-12
Definition date:	2022-05-24
Last modified:	2022-10-07
Release status:	REL
Processing site:	PDBE
Derived from:	7ZY8