KEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C02 | sing | 1.74Å | 1.77Å | |
| C02 | C03 | sing | 1.38Å | 1.53Å | Aromatic |
| C02 | C07 | doub | 1.38Å | 1.54Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.53Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.54Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.54Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.53Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | O20 | doub | 1.21Å | 1.16Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C19 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | doub | 1.34Å | 1.31Å | |
| C13 | C14 | sing | 1.46Å | 1.50Å | |
| C14 | C15 | sing | 1.49Å | 1.52Å | |
| C14 | O18 | doub | 1.21Å | 1.16Å | |
| C15 | O16 | sing | 1.22Å | 1.41Å | |
| C15 | O17 | doub | 1.22Å | 1.18Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C02 | C03 | 120.7° | 120.1° |
| CL | C02 | C07 | 118.6° | 120.0° |
| C03 | C02 | C07 | 120.7° | 120.0° |
| C02 | C03 | C04 | 120.6° | 120.0° |
| C02 | C03 | H03 | 119.7° | 120.0° |
| C02 | C07 | C06 | 118.8° | 120.0° |
| C02 | C07 | C08 | 118.5° | 120.0° |
| C03 | C04 | C05 | 119.2° | 120.0° |
| C04 | C03 | H03 | 119.7° | 120.0° |
| C03 | C04 | H04 | 120.4° | 120.0° |
| C04 | C05 | C06 | 119.9° | 120.1° |
| C05 | C04 | H04 | 120.4° | 120.0° |
| C04 | C05 | H05 | 120.0° | 120.0° |
| C05 | C06 | C07 | 120.7° | 120.0° |
| C06 | C05 | H05 | 120.0° | 119.9° |
| C05 | C06 | H06 | 119.6° | 120.0° |
| C06 | C07 | C08 | 122.7° | 120.0° |
| C07 | C06 | H06 | 119.7° | 120.0° |
| C07 | C08 | C09 | 101.7° | 109.5° |
| C07 | C08 | H081 | 112.2° | 109.4° |
| C07 | C08 | H082 | 113.8° | 109.4° |
| C08 | C09 | C10 | 111.3° | 109.5° |
| C09 | C08 | H081 | 112.1° | 109.5° |
| C09 | C08 | H082 | 113.8° | 109.5° |
| C08 | C09 | H091 | 108.9° | 109.5° |
| C08 | C09 | H092 | 108.5° | 109.5° |
| C09 | C10 | C11 | 116.4° | 120.0° |
| C09 | C10 | O20 | 123.0° | 120.0° |
| C10 | C09 | H091 | 108.9° | 109.5° |
| C10 | C09 | H092 | 108.5° | 109.5° |
| C11 | C10 | O20 | 120.5° | 120.0° |
| C10 | C11 | C12 | 105.9° | 109.5° |
| C10 | C11 | C19 | 114.0° | 109.5° |
| C10 | C11 | H11 | 108.8° | 109.5° |
| C12 | C11 | C19 | 108.9° | 109.5° |
| C11 | C12 | C13 | 116.3° | 120.0° |
| C12 | C11 | H11 | 113.9° | 109.4° |
| C11 | C12 | H12 | 121.8° | 120.0° |
| C19 | C11 | H11 | 105.7° | 109.5° |
| C11 | C19 | H191 | 109.5° | 109.5° |
| C11 | C19 | H192 | 109.5° | 109.5° |
| C11 | C19 | H193 | 109.5° | 109.5° |
| C12 | C13 | C14 | 117.2° | 120.0° |
| C13 | C12 | H12 | 121.8° | 120.0° |
| C12 | C13 | H13 | 121.4° | 120.0° |
| C13 | C14 | C15 | 123.8° | 120.0° |
| C13 | C14 | O18 | 115.2° | 120.0° |
| C14 | C13 | H13 | 121.4° | 120.0° |
| C15 | C14 | O18 | 118.2° | 120.0° |
| C14 | C15 | O16 | 121.6° | 120.0° |
| C14 | C15 | O17 | 117.0° | 120.0° |
| O16 | C15 | O17 | 115.7° | 120.0° |
| H081 | C08 | H082 | 103.7° | 109.5° |
| H091 | C09 | H092 | 110.9° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.5° |
| H191 | C19 | H193 | 109.4° | 109.4° |
| H192 | C19 | H193 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C02 | C03 | C07 | 178.1° | 179.8° |
| CL | C02 | C03 | C04 | 179.7° | 180.0° |
| CL | C02 | C07 | C06 | 179.8° | 179.6° |
| CL | C02 | C07 | C08 | 1.1° | 0.0° |
| CL | C02 | C03 | H03 | 0.3° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C02 | C07 | C06 | 2.1° | 0.6° |
| C03 | C02 | C07 | C08 | 179.2° | 179.8° |
| C02 | C03 | C04 | H04 | 179.6° | 180.0° |
| C07 | C02 | C03 | C04 | 1.6° | 0.2° |
| C02 | C07 | C06 | C05 | 1.4° | 0.6° |
| C02 | C07 | C06 | C08 | 178.7° | 179.6° |
| C02 | C07 | C08 | C09 | 48.8° | 85.0° |
| C07 | C02 | C03 | H03 | 178.3° | 179.7° |
| C02 | C07 | C06 | H06 | 178.7° | 179.6° |
| C02 | C07 | C08 | H081 | 168.8° | 155.0° |
| C02 | C07 | C08 | H082 | 73.9° | 35.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C03 | C04 | C05 | H05 | 179.7° | 180.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.3° |
| C05 | C04 | C03 | H03 | 179.6° | 180.0° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| C05 | C06 | C07 | H06 | 180.0° | 179.7° |
| C05 | C06 | C07 | C08 | 180.0° | 179.7° |
| C06 | C05 | C04 | H04 | 179.7° | 180.0° |
| C06 | C07 | C08 | C09 | 129.8° | 94.6° |
| C07 | C06 | C05 | H05 | 179.8° | 179.6° |
| C06 | C07 | C08 | H081 | 9.9° | 25.3° |
| C06 | C07 | C08 | H082 | 107.4° | 145.3° |
| C07 | C08 | C09 | H081 | 120.0° | 120.0° |
| C07 | C08 | C09 | H082 | 122.8° | 120.0° |
| C07 | C08 | C09 | C10 | 157.7° | NaN° |
| C08 | C07 | C06 | H06 | 0.0° | 0.0° |
| C07 | C08 | H081 | H082 | 123.1° | 120.0° |
| C07 | C08 | C09 | H091 | 37.7° | 60.0° |
| C07 | C08 | C09 | H092 | 83.1° | 60.0° |
| C08 | C09 | C10 | H091 | 120.0° | 120.0° |
| C08 | C09 | C10 | H092 | 119.2° | 120.0° |
| C08 | C09 | C10 | C11 | 105.5° | 180.0° |
| C08 | C09 | C10 | O20 | 78.5° | 0.0° |
| C09 | C08 | H081 | H082 | 123.1° | 120.0° |
| C08 | C09 | H091 | H092 | 119.3° | 120.0° |
| C09 | C10 | C11 | O20 | 176.1° | 180.0° |
| C09 | C10 | C11 | C12 | 169.4° | 155.0° |
| C09 | C10 | C11 | C19 | 71.0° | 85.0° |
| C10 | C09 | C08 | H081 | 82.3° | 60.0° |
| C10 | C09 | C08 | H082 | 34.9° | 60.0° |
| C10 | C09 | H091 | H092 | 119.2° | 120.0° |
| C09 | C10 | C11 | H11 | 46.6° | 35.0° |
| C10 | C11 | C12 | C19 | 122.9° | 120.0° |
| C10 | C11 | C12 | H11 | 119.4° | 120.0° |
| C10 | C11 | C19 | H11 | 119.4° | 120.0° |
| C10 | C11 | C12 | C13 | 98.4° | 120.0° |
| C11 | C10 | C09 | H091 | 14.5° | 60.0° |
| C11 | C10 | C09 | H092 | 135.3° | 60.0° |
| C10 | C11 | C12 | H12 | 81.6° | 60.1° |
| C10 | C11 | C19 | H191 | 88.5° | 180.0° |
| C10 | C11 | C19 | H192 | 31.5° | 60.0° |
| C10 | C11 | C19 | H193 | 151.6° | 60.0° |
| O20 | C10 | C11 | C12 | 6.8° | 25.0° |
| O20 | C10 | C11 | C19 | 112.9° | 95.0° |
| O20 | C10 | C09 | H091 | 161.5° | 120.0° |
| O20 | C10 | C09 | H092 | 40.7° | 119.9° |
| O20 | C10 | C11 | H11 | 129.5° | 145.0° |
| C12 | C11 | C19 | H11 | 122.7° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 165.1° | 180.0° |
| C12 | C11 | C19 | H191 | 29.5° | 60.0° |
| C12 | C11 | C19 | H192 | 149.5° | 60.0° |
| C12 | C11 | C19 | H193 | 90.5° | 180.0° |
| C11 | C12 | C13 | H13 | 14.9° | 0.0° |
| C19 | C11 | C12 | C13 | 24.5° | 120.0° |
| C19 | C11 | C12 | H12 | 155.4° | 60.0° |
| C11 | C19 | H191 | H192 | 120.0° | 120.0° |
| C11 | C19 | H191 | H193 | 120.0° | 120.0° |
| C11 | C19 | H192 | H193 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 175.3° | 180.0° |
| C12 | C13 | C14 | O18 | 14.8° | 0.1° |
| C13 | C12 | C11 | H11 | 142.2° | 0.0° |
| C13 | C14 | C15 | O18 | 160.0° | 179.9° |
| C13 | C14 | C15 | O16 | 40.6° | 180.0° |
| C13 | C14 | C15 | O17 | 111.7° | 0.1° |
| C14 | C13 | C12 | H12 | 14.9° | 0.1° |
| C14 | C15 | O16 | O17 | 152.6° | 179.9° |
| C15 | C14 | C13 | H13 | 4.7° | 0.0° |
| O18 | C14 | C15 | O16 | 159.4° | 0.1° |
| O18 | C14 | C15 | O17 | 48.3° | 180.0° |
| O18 | C14 | C13 | H13 | 165.3° | 179.9° |
| H03 | C03 | C04 | H04 | 0.4° | 0.1° |
| H04 | C04 | C05 | H05 | 0.3° | 0.1° |
| H05 | C05 | C06 | H06 | 0.2° | 0.1° |
| H081 | C08 | C09 | H091 | 157.7° | 180.0° |
| H081 | C08 | C09 | H092 | 36.9° | 59.9° |
| H082 | C08 | C09 | H091 | 85.1° | 60.0° |
| H082 | C08 | C09 | H092 | 154.1° | 180.0° |
| H11 | C11 | C12 | H12 | 37.8° | 179.9° |
| H11 | C11 | C19 | H191 | 152.2° | 59.9° |
| H11 | C11 | C19 | H192 | 87.8° | 180.0° |
| H11 | C11 | C19 | H193 | 32.2° | 60.0° |
| H12 | C12 | C13 | H13 | 165.1° | 179.9° |
| H191 | C19 | H192 | H193 | 120.0° | 119.9° |
