DIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.54Å | |
| C9 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C6 | 115.1° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| C10 | C9 | H9 | 107.6° | 109.5° |
| C10 | C9 | H9A | 106.3° | 109.5° |
| C9 | C6 | C5 | 116.4° | 120.0° |
| C9 | C6 | C1 | 126.0° | 120.1° |
| C6 | C9 | H9 | 107.6° | 109.4° |
| C6 | C9 | H9A | 106.3° | 109.5° |
| C5 | C6 | C1 | 117.6° | 120.0° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C6 | C1 | C2 | 121.9° | 119.9° |
| C6 | C1 | O1 | 119.6° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | 119.7° | 120.1° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C4 | C3 | H3 | 120.1° | 119.9° |
| C3 | C2 | C7 | 117.7° | 120.1° |
| C3 | C2 | C1 | 119.0° | 119.9° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C7 | C2 | C1 | 123.3° | 120.0° |
| C2 | C7 | C8 | 111.6° | 109.5° |
| C2 | C7 | H7 | 108.8° | 109.4° |
| C2 | C7 | H7A | 108.3° | 109.5° |
| C2 | C1 | O1 | 118.5° | 120.1° |
| C8 | C7 | H7 | 108.8° | 109.5° |
| C8 | C7 | H7A | 108.3° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.4° | 109.4° |
| C7 | C8 | H8B | 109.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.4° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H9 | C9 | H9A | 114.0° | 109.4° |
| H7 | C7 | H7A | 111.2° | 109.4° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C6 | H9 | 120.0° | 120.0° |
| C10 | C9 | C6 | H9A | 117.4° | 120.0° |
| C10 | C9 | C6 | C5 | 101.3° | 95.0° |
| C10 | C9 | C6 | C1 | 80.3° | 84.7° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C9 | H9 | H9A | 117.7° | 120.0° |
| C9 | C6 | C5 | C1 | 178.5° | 179.7° |
| C9 | C6 | C5 | C4 | 179.5° | 180.0° |
| C9 | C6 | C1 | C2 | 179.0° | 179.8° |
| C9 | C6 | C1 | O1 | 1.2° | 0.0° |
| C6 | C9 | C10 | H10 | 64.2° | 180.0° |
| C6 | C9 | C10 | H10A | 55.8° | 60.0° |
| C6 | C9 | C10 | H10B | 175.8° | 60.1° |
| C6 | C9 | H9 | H9A | 117.7° | 120.0° |
| C9 | C6 | C5 | H5 | 0.5° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C5 | C6 | C1 | C2 | 0.7° | 0.5° |
| C5 | C6 | C1 | O1 | 179.5° | 179.8° |
| C5 | C6 | C9 | H9 | 18.7° | 145.0° |
| C5 | C6 | C9 | H9A | 141.3° | 25.0° |
| C6 | C5 | C4 | H4 | 179.3° | 180.0° |
| C1 | C6 | C5 | C4 | 1.0° | 0.3° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | C7 | 179.6° | 179.7° |
| C6 | C1 | C2 | O1 | 179.8° | 179.7° |
| C1 | C6 | C9 | H9 | 159.7° | 35.3° |
| C1 | C6 | C9 | H9A | 37.1° | 155.3° |
| C1 | C6 | C5 | H5 | 179.0° | 179.8° |
| C6 | C1 | O1 | HO1 | 105.5° | 90.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.3° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C2 | C7 | C1 | 179.6° | 179.8° |
| C3 | C2 | C7 | C8 | 152.4° | 94.9° |
| C3 | C2 | C1 | O1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | H7 | 32.4° | 25.1° |
| C3 | C2 | C7 | H7A | 88.5° | 145.0° |
| C2 | C7 | C8 | H7 | 120.0° | 119.9° |
| C2 | C7 | C8 | H7A | 119.1° | 120.0° |
| C7 | C2 | C1 | O1 | 0.2° | 0.0° |
| C7 | C2 | C3 | H3 | 0.1° | 0.1° |
| C2 | C7 | H7 | H7A | 119.2° | 119.9° |
| C2 | C7 | C8 | H8 | 0.8° | 180.0° |
| C2 | C7 | C8 | H8A | 120.8° | 60.0° |
| C2 | C7 | C8 | H8B | 119.2° | 60.0° |
| C1 | C2 | C7 | C8 | 27.2° | 85.3° |
| C1 | C2 | C3 | H3 | 179.7° | 179.7° |
| C1 | C2 | C7 | H7 | 147.2° | 154.7° |
| C1 | C2 | C7 | H7A | 91.9° | 34.8° |
| C2 | C1 | O1 | HO1 | 74.3° | 89.7° |
| C8 | C7 | H7 | H7A | 119.1° | 120.1° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.0° |
| C7 | C8 | H8A | H8B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | C9 | H9 | 55.8° | 60.0° |
| H10 | C10 | C9 | H9A | 178.4° | 60.0° |
| H10A | C10 | C9 | H9 | 175.8° | 60.0° |
| H10A | C10 | C9 | H9A | 61.6° | 180.0° |
| H10B | C10 | C9 | H9 | 64.2° | 180.0° |
| H10B | C10 | C9 | H9A | 58.4° | 60.0° |
| H5 | C5 | C4 | H4 | 0.7° | 0.0° |
| H4 | C4 | C3 | H3 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 119.1° | 60.1° |
| H7 | C7 | C8 | H8A | 0.9° | 180.0° |
| H7 | C7 | C8 | H8B | 120.9° | 60.0° |
| H7A | C7 | C8 | H8 | 119.9° | 60.0° |
| H7A | C7 | C8 | H8A | 120.1° | 60.0° |
| H7A | C7 | C8 | H8B | 0.1° | 180.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
