8MD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C6 | sing | 1.43Å | 1.39Å | |
| C6 | C5 | sing | 1.53Å | 1.64Å | |
| C6 | C1 | sing | 1.53Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C4 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C7 | C8 | doub | 1.31Å | 1.36Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | 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 | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C6 | C5 | 113.5° | 109.5° |
| O2 | C6 | C1 | 109.8° | 109.5° |
| O2 | C6 | H10 | 110.5° | 109.4° |
| C6 | O2 | H14 | 109.5° | 114.0° |
| C5 | C6 | C1 | 106.5° | 109.5° |
| C6 | C5 | C4 | 113.0° | 109.5° |
| C6 | C5 | H8 | 108.6° | 109.4° |
| C6 | C5 | H9 | 108.6° | 109.5° |
| C5 | C6 | H10 | 107.3° | 109.5° |
| C6 | C1 | C2 | 114.3° | 109.5° |
| C6 | C1 | H1 | 106.5° | 109.5° |
| C1 | C6 | H10 | 109.1° | 109.5° |
| C6 | C1 | O1 | 107.1° | 109.5° |
| C5 | C4 | C7 | 108.9° | 109.5° |
| C5 | C4 | C3 | 112.6° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.4° |
| C4 | C5 | H8 | 108.6° | 109.5° |
| C4 | C5 | H9 | 108.6° | 109.5° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C2 | C1 | H1 | 106.4° | 109.4° |
| C1 | C2 | H3 | 108.3° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.4° |
| C2 | C1 | O1 | 114.7° | 109.5° |
| C7 | C4 | C3 | 107.4° | 109.5° |
| C4 | C7 | C8 | 119.3° | 120.0° |
| C7 | C4 | H7 | 109.3° | 109.5° |
| C4 | C7 | H11 | 120.4° | 120.0° |
| C4 | C3 | C2 | 110.2° | 109.5° |
| C4 | C3 | H5 | 109.3° | 109.5° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C3 | C4 | H7 | 109.4° | 109.5° |
| C8 | C7 | H11 | 120.3° | 120.0° |
| C7 | C8 | H12 | 120.0° | 120.0° |
| C7 | C8 | H13 | 120.0° | 120.0° |
| C3 | C2 | H3 | 108.3° | 109.4° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C2 | C3 | H5 | 109.3° | 109.4° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| H1 | C1 | O1 | 107.3° | 109.5° |
| H3 | C2 | H4 | 109.4° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H12 | C8 | H13 | 120.0° | 120.0° |
| C1 | O1 | H2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C6 | C5 | C1 | 120.9° | 120.0° |
| O2 | C6 | C5 | H10 | 122.4° | 119.9° |
| O2 | C6 | C1 | H10 | 121.2° | 119.9° |
| O2 | C6 | C5 | C4 | 87.7° | 180.0° |
| O2 | C6 | C1 | C2 | 63.5° | 180.0° |
| O2 | C6 | C1 | H1 | 53.7° | 60.0° |
| O2 | C6 | C5 | H8 | 151.7° | 60.0° |
| O2 | C6 | C5 | H9 | 32.8° | 59.9° |
| O2 | C6 | C1 | O1 | 168.3° | 60.0° |
| C5 | C6 | C1 | H10 | 115.5° | 120.1° |
| C6 | C5 | C4 | H8 | 120.5° | 120.0° |
| C6 | C5 | C4 | H9 | 120.5° | 120.0° |
| C5 | C6 | C1 | C2 | 59.8° | 60.0° |
| C6 | C5 | C4 | C7 | 144.7° | 180.0° |
| C6 | C5 | C4 | C3 | 25.7° | 60.0° |
| C5 | C6 | C1 | H1 | 177.0° | 60.0° |
| C6 | C5 | C4 | H7 | 96.0° | 60.0° |
| C6 | C5 | H8 | H9 | 118.4° | 120.0° |
| C5 | C6 | O2 | H14 | 180.0° | 180.0° |
| C5 | C6 | C1 | O1 | 68.4° | 180.0° |
| C1 | C6 | C5 | C4 | 33.2° | 60.0° |
| C6 | C1 | C2 | H1 | 117.3° | 120.0° |
| C6 | C1 | C2 | O1 | 124.2° | 120.0° |
| C6 | C1 | C2 | C3 | 25.3° | 60.0° |
| C6 | C1 | H1 | O1 | 114.5° | 120.0° |
| C6 | C1 | C2 | H3 | 95.4° | 180.0° |
| C6 | C1 | C2 | H4 | 146.0° | 60.0° |
| C1 | C6 | C5 | H8 | 87.3° | 60.0° |
| C1 | C6 | C5 | H9 | 153.7° | 180.0° |
| C1 | C6 | O2 | H14 | 61.0° | 59.9° |
| C6 | C1 | O1 | H2 | 180.0° | 180.0° |
| C5 | C4 | C7 | C3 | 122.2° | 120.0° |
| C5 | C4 | C7 | H7 | 119.3° | 120.0° |
| C5 | C4 | C3 | H7 | 121.6° | 120.0° |
| C5 | C4 | C7 | C8 | 179.6° | 120.0° |
| C5 | C4 | C3 | C2 | 63.4° | 60.0° |
| C5 | C4 | C3 | H5 | 176.5° | 60.0° |
| C5 | C4 | C3 | H6 | 56.7° | 180.0° |
| C4 | C5 | H8 | H9 | 118.4° | 120.0° |
| C4 | C5 | C6 | H10 | 149.9° | 60.1° |
| C5 | C4 | C7 | H11 | 0.4° | 60.0° |
| C1 | C2 | C3 | C4 | 37.5° | 60.0° |
| C1 | C2 | C3 | H3 | 120.7° | 120.0° |
| C1 | C2 | C3 | H4 | 120.7° | 120.0° |
| C2 | C1 | H1 | O1 | 123.2° | 120.0° |
| C1 | C2 | H3 | H4 | 117.9° | 120.0° |
| C1 | C2 | C3 | H5 | 157.6° | 60.0° |
| C1 | C2 | C3 | H6 | 82.7° | 180.0° |
| C2 | C1 | C6 | H10 | 175.3° | 60.1° |
| C2 | C1 | O1 | H2 | 52.0° | 60.0° |
| C7 | C4 | C3 | H7 | 118.6° | 120.0° |
| C4 | C7 | C8 | H11 | 180.0° | 180.0° |
| C7 | C4 | C3 | C2 | 176.7° | 180.0° |
| C7 | C4 | C3 | H5 | 56.6° | 60.0° |
| C7 | C4 | C3 | H6 | 63.1° | 60.0° |
| C7 | C4 | C5 | H8 | 94.8° | 60.0° |
| C7 | C4 | C5 | H9 | 24.2° | 60.0° |
| C4 | C7 | C8 | H12 | 180.0° | 0.1° |
| C4 | C7 | C8 | H13 | 0.0° | 180.0° |
| C3 | C4 | C7 | C8 | 57.4° | 120.0° |
| C4 | C3 | C2 | H5 | 120.1° | 120.0° |
| C4 | C3 | C2 | H6 | 120.1° | 120.0° |
| C4 | C3 | C2 | H3 | 158.1° | 180.0° |
| C4 | C3 | C2 | H4 | 83.2° | 60.0° |
| C4 | C3 | H5 | H6 | 119.7° | 120.0° |
| C3 | C4 | C5 | H8 | 146.2° | 60.0° |
| C3 | C4 | C5 | H9 | 94.8° | 180.0° |
| C3 | C4 | C7 | H11 | 122.6° | 60.0° |
| C8 | C7 | C4 | H7 | 61.2° | 0.0° |
| C7 | C8 | H12 | H13 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 142.6° | 60.0° |
| C3 | C2 | H3 | H4 | 117.9° | 120.0° |
| C2 | C3 | H5 | H6 | 119.7° | 120.0° |
| C2 | C3 | C4 | H7 | 58.2° | 60.0° |
| C3 | C2 | C1 | O1 | 98.9° | 180.0° |
| H1 | C1 | C2 | H3 | 21.9° | 60.0° |
| H1 | C1 | C2 | H4 | 96.7° | 180.0° |
| H1 | C1 | C6 | H10 | 67.4° | 180.0° |
| H1 | C1 | O1 | H2 | 66.0° | 60.0° |
| H3 | C2 | C3 | H5 | 81.7° | 60.0° |
| H3 | C2 | C3 | H6 | 38.0° | 60.0° |
| H3 | C2 | C1 | O1 | 140.4° | 60.0° |
| H4 | C2 | C3 | H5 | 36.9° | 180.0° |
| H4 | C2 | C3 | H6 | 156.6° | 60.0° |
| H4 | C2 | C1 | O1 | 21.8° | 60.0° |
| H5 | C3 | C4 | H7 | 61.9° | 179.9° |
| H6 | C3 | C4 | H7 | 178.3° | 60.0° |
| H7 | C4 | C5 | H8 | 24.5° | 180.0° |
| H7 | C4 | C5 | H9 | 143.5° | 60.0° |
| H7 | C4 | C7 | H11 | 118.8° | 180.0° |
| H8 | C5 | C6 | H10 | 29.4° | 179.9° |
| H9 | C5 | C6 | H10 | 89.6° | 60.0° |
| H10 | C6 | O2 | H14 | 59.4° | 60.1° |
| H10 | C6 | C1 | O1 | 47.1° | 60.0° |
| H11 | C7 | C8 | H12 | 0.0° | 179.9° |
| H11 | C7 | C8 | H13 | 180.0° | 0.0° |
