MML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.45Å | Aromatic |
| C2 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | C9 | sing | 1.38Å | 1.45Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | 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 | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.5° | 120.0° |
| C1 | C2 | C10 | 120.3° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C10 | 120.8° | 120.0° |
| C2 | C3 | C4 | 119.3° | 120.0° |
| C2 | C3 | H3 | 120.3° | 120.0° |
| C2 | C10 | C9 | 119.4° | 120.0° |
| C2 | C10 | H10 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C4 | C5 | C9 | 119.5° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C6 | C5 | C9 | 118.9° | 120.0° |
| C5 | C6 | C7 | 110.4° | 109.5° |
| C5 | C6 | C8 | 112.2° | 109.5° |
| C5 | C6 | H6 | 107.1° | 109.5° |
| C5 | C9 | C10 | 120.5° | 120.0° |
| C5 | C9 | H9 | 119.7° | 120.0° |
| C7 | C6 | C8 | 109.9° | 109.5° |
| C7 | C6 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7B | 109.4° | 109.5° |
| C8 | C6 | H6 | 107.7° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H8A | 109.4° | 109.5° |
| C6 | C8 | H8B | 109.5° | 109.4° |
| C10 | C9 | H9 | 119.7° | 120.0° |
| C9 | C10 | H10 | 120.3° | 120.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C10 | 172.5° | 179.8° |
| C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| C1 | C2 | C10 | C9 | 177.0° | 179.8° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 3.4° | 0.0° |
| C1 | C2 | C10 | H10 | 3.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 4.1° | 0.0° |
| C3 | C2 | C10 | C9 | 4.6° | 0.5° |
| C3 | C2 | C1 | H1 | 93.6° | 90.0° |
| C3 | C2 | C1 | H1A | 146.4° | 150.0° |
| C3 | C2 | C1 | H1B | 26.4° | 30.0° |
| C2 | C3 | C4 | H4 | 175.9° | 180.0° |
| C3 | C2 | C10 | H10 | 175.4° | 179.7° |
| C10 | C2 | C3 | C4 | 4.1° | 0.3° |
| C2 | C10 | C9 | C5 | 5.0° | 0.4° |
| C2 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C2 | C1 | H1 | 93.8° | 90.2° |
| C10 | C2 | C1 | H1A | 26.2° | 29.8° |
| C10 | C2 | C1 | H1B | 146.2° | 149.7° |
| C10 | C2 | C3 | H3 | 175.9° | 179.7° |
| C2 | C10 | C9 | H9 | 175.0° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.8° | 180.0° |
| C3 | C4 | C5 | C9 | 4.5° | NaN° |
| C4 | C5 | C6 | C9 | 176.7° | 180.0° |
| C4 | C5 | C6 | C7 | 57.5° | 120.0° |
| C4 | C5 | C6 | C8 | 179.5° | 120.0° |
| C4 | C5 | C9 | C10 | 5.0° | 0.2° |
| C5 | C4 | C3 | H3 | 176.0° | 180.0° |
| C4 | C5 | C6 | H6 | 61.6° | 0.0° |
| C4 | C5 | C9 | H9 | 175.0° | 180.0° |
| C5 | C6 | C7 | C8 | 124.3° | 120.0° |
| C5 | C6 | C7 | H6 | 117.6° | 120.0° |
| C5 | C6 | C8 | H6 | 117.5° | 120.0° |
| C6 | C5 | C9 | C10 | 178.2° | 179.8° |
| C6 | C5 | C4 | H4 | 1.3° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 60.0° |
| C5 | C6 | C7 | H7A | 60.0° | 180.0° |
| C5 | C6 | C7 | H7B | 60.0° | 60.0° |
| C5 | C6 | C8 | H8 | 180.0° | 180.0° |
| C5 | C6 | C8 | H8A | 60.0° | 60.0° |
| C5 | C6 | C8 | H8B | 60.0° | 59.9° |
| C6 | C5 | C9 | H9 | 1.8° | 0.0° |
| C9 | C5 | C6 | C7 | 119.2° | 60.0° |
| C9 | C5 | C6 | C8 | 3.7° | 60.0° |
| C5 | C9 | C10 | H9 | 180.0° | 179.8° |
| C9 | C5 | C4 | H4 | 175.5° | 180.0° |
| C9 | C5 | C6 | H6 | 121.6° | 180.0° |
| C5 | C9 | C10 | H10 | 175.0° | 179.8° |
| C7 | C6 | C8 | H6 | 119.2° | 120.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.0° |
| C6 | C7 | H7 | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C6 | C8 | H8 | 56.7° | 60.0° |
| C7 | C6 | C8 | H8A | 176.7° | 60.0° |
| C7 | C6 | C8 | H8B | 63.3° | 180.0° |
| C8 | C6 | C7 | H7 | 55.7° | 60.1° |
| C8 | C6 | C7 | H7A | 64.3° | 60.0° |
| C8 | C6 | C7 | H7B | 175.7° | 180.0° |
| C6 | C8 | H8 | H8A | 120.0° | 120.0° |
| C6 | C8 | H8 | H8B | 120.0° | 120.0° |
| C6 | C8 | H8A | H8B | 120.0° | 119.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 4.1° | 0.0° |
| H6 | C6 | C7 | H7 | 62.4° | 180.0° |
| H6 | C6 | C7 | H7A | 177.7° | 60.0° |
| H6 | C6 | C7 | H7B | 57.7° | 60.0° |
| H6 | C6 | C8 | H8 | 62.5° | 60.0° |
| H6 | C6 | C8 | H8A | 57.5° | 180.0° |
| H6 | C6 | C8 | H8B | 177.5° | 60.1° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 5.0° | 0.0° |
