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° |