A1KDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | O | sing | 1.43Å | 1.49Å | |
| C1 | C6 | sing | 1.53Å | 1.52Å | |
| CL8 | C6 | sing | 1.80Å | 1.80Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 107.7° | 109.5° |
| C2 | C1 | O | 108.1° | 109.5° |
| C2 | C1 | C6 | 109.7° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C1 | C2 | H3 | 109.9° | 109.5° |
| C2 | C3 | C4 | 105.8° | 109.5° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| C3 | C2 | H3 | 109.9° | 109.5° |
| C2 | C3 | H4 | 110.4° | 109.5° |
| C2 | C3 | H5 | 110.4° | 109.5° |
| O | C1 | C6 | 110.8° | 109.5° |
| O | C1 | H1 | 109.8° | 109.5° |
| C1 | O | H11 | 109.5° | 114.0° |
| C1 | C6 | CL8 | 108.8° | 109.5° |
| C1 | C6 | C5 | 113.6° | 109.5° |
| C6 | C1 | H1 | 109.4° | 109.4° |
| C1 | C6 | H10 | 109.4° | 109.5° |
| CL8 | C6 | C5 | 109.3° | 109.5° |
| CL8 | C6 | H10 | 106.2° | 109.5° |
| C3 | C4 | C5 | 103.7° | 109.4° |
| C4 | C3 | H4 | 110.4° | 109.4° |
| C4 | C3 | H5 | 110.4° | 109.5° |
| C3 | C4 | H6 | 110.9° | 109.5° |
| C3 | C4 | H7 | 110.9° | 109.5° |
| C6 | C5 | C4 | 109.0° | 109.5° |
| C6 | C5 | H8 | 109.6° | 109.5° |
| C6 | C5 | H9 | 109.6° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.4° |
| C5 | C4 | H6 | 110.9° | 109.4° |
| C5 | C4 | H7 | 110.9° | 109.5° |
| C4 | C5 | H8 | 109.6° | 109.4° |
| C4 | C5 | H9 | 109.6° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C3 | H3 | 119.7° | 120.0° |
| C2 | C1 | O | C6 | 120.2° | 120.0° |
| C2 | C1 | O | H1 | 118.9° | 120.0° |
| C2 | C1 | C6 | H1 | 119.6° | 120.0° |
| C2 | C1 | C6 | CL8 | 70.5° | 180.0° |
| C1 | C2 | C3 | C4 | 68.8° | 60.0° |
| C2 | C1 | C6 | C5 | 51.6° | 60.0° |
| C1 | C2 | H2 | H3 | 120.8° | 120.0° |
| C1 | C2 | C3 | H4 | 50.6° | 180.0° |
| C1 | C2 | C3 | H5 | 171.8° | 60.0° |
| C2 | C1 | C6 | H10 | 173.9° | 60.0° |
| C2 | C1 | O | H11 | 180.0° | 60.0° |
| C3 | C2 | C1 | O | 63.8° | 180.0° |
| C3 | C2 | C1 | C6 | 57.1° | 60.0° |
| C2 | C3 | C4 | H4 | 119.4° | 120.0° |
| C2 | C3 | C4 | H5 | 119.4° | 120.0° |
| C2 | C3 | C4 | C5 | 72.1° | 59.9° |
| C3 | C2 | C1 | H1 | 176.9° | 60.0° |
| C3 | C2 | H2 | H3 | 120.8° | 120.0° |
| C2 | C3 | H4 | H5 | 121.7° | 120.0° |
| C2 | C3 | C4 | H6 | 168.8° | 60.0° |
| C2 | C3 | C4 | H7 | 46.9° | 180.0° |
| O | C1 | C6 | H1 | 121.2° | 120.0° |
| O | C1 | C6 | CL8 | 170.3° | 60.0° |
| O | C1 | C6 | C5 | 67.7° | 180.0° |
| O | C1 | C2 | H2 | 55.9° | 60.0° |
| O | C1 | C2 | H3 | 176.5° | 60.0° |
| O | C1 | C6 | H10 | 54.7° | 60.0° |
| C1 | C6 | CL8 | C5 | 124.6° | 120.0° |
| C1 | C6 | CL8 | H10 | 117.6° | 120.0° |
| C1 | C6 | C5 | H10 | 122.4° | 120.0° |
| C1 | C6 | C5 | C4 | 56.9° | 60.0° |
| C6 | C1 | C2 | H2 | 176.8° | 60.0° |
| C6 | C1 | C2 | H3 | 62.7° | 180.0° |
| C1 | C6 | C5 | H8 | 176.8° | 180.0° |
| C1 | C6 | C5 | H9 | 63.1° | 60.0° |
| C6 | C1 | O | H11 | 59.8° | 180.0° |
| CL8 | C6 | C5 | H10 | 115.8° | 120.0° |
| CL8 | C6 | C5 | C4 | 64.9° | 180.0° |
| CL8 | C6 | C1 | H1 | 49.1° | 60.0° |
| CL8 | C6 | C5 | H8 | 55.1° | 60.0° |
| CL8 | C6 | C5 | H9 | 175.2° | 60.0° |
| C3 | C4 | C5 | C6 | 64.9° | 59.9° |
| C3 | C4 | C5 | H6 | 119.1° | 119.9° |
| C3 | C4 | C5 | H7 | 119.1° | 120.1° |
| C4 | C3 | C2 | H2 | 171.5° | 60.0° |
| C4 | C3 | C2 | H3 | 50.9° | 180.0° |
| C4 | C3 | H4 | H5 | 121.7° | 119.9° |
| C3 | C4 | H6 | H7 | 122.7° | 120.1° |
| C3 | C4 | C5 | H8 | 175.2° | 180.0° |
| C3 | C4 | C5 | H9 | 55.0° | 60.1° |
| C6 | C5 | C4 | H8 | 119.9° | 120.1° |
| C6 | C5 | C4 | H9 | 119.9° | 120.0° |
| C5 | C6 | C1 | H1 | 171.2° | 60.0° |
| C6 | C5 | C4 | H6 | 176.0° | 60.0° |
| C6 | C5 | C4 | H7 | 54.2° | 180.0° |
| C6 | C5 | H8 | H9 | 120.2° | 120.0° |
| C5 | C4 | C3 | H4 | 47.3° | 180.0° |
| C5 | C4 | C3 | H5 | 168.4° | 60.1° |
| C5 | C4 | H6 | H7 | 122.6° | 120.0° |
| C4 | C5 | H8 | H9 | 120.2° | 120.0° |
| C4 | C5 | C6 | H10 | 179.3° | 60.0° |
| H1 | C1 | C2 | H2 | 63.4° | 180.0° |
| H1 | C1 | C2 | H3 | 57.2° | 60.0° |
| H1 | C1 | C6 | H10 | 66.5° | 180.0° |
| H1 | C1 | O | H11 | 61.1° | 60.0° |
| H2 | C2 | C3 | H4 | 69.1° | 60.0° |
| H2 | C2 | C3 | H5 | 52.1° | 180.0° |
| H3 | C2 | C3 | H4 | 170.3° | 60.0° |
| H3 | C2 | C3 | H5 | 68.5° | 60.0° |
| H4 | C3 | C4 | H6 | 71.8° | 60.1° |
| H4 | C3 | C4 | H7 | 166.3° | 60.0° |
| H5 | C3 | C4 | H6 | 49.4° | 180.0° |
| H5 | C3 | C4 | H7 | 72.5° | 59.9° |
| H6 | C4 | C5 | H8 | 56.1° | 60.1° |
| H6 | C4 | C5 | H9 | 64.1° | 180.0° |
| H7 | C4 | C5 | H8 | 65.8° | 59.9° |
| H7 | C4 | C5 | H9 | 174.1° | 60.0° |
| H8 | C5 | C6 | H10 | 60.8° | 60.0° |
| H9 | C5 | C6 | H10 | 59.3° | 180.0° |
