A1MHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.40Å | |
| C1 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.36Å | |
| C7 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C5 | C2 | 119.3° | 119.8° |
| C5 | C10 | C12 | 121.1° | 120.2° |
| C10 | C5 | H5 | 120.3° | 120.1° |
| C5 | C10 | H10 | 119.5° | 119.9° |
| C5 | C2 | C6 | 119.0° | 119.8° |
| C5 | C2 | C1 | 121.2° | 120.1° |
| C2 | C5 | H5 | 120.4° | 120.1° |
| C10 | C12 | C11 | 120.2° | 120.3° |
| C12 | C10 | H10 | 119.5° | 119.9° |
| C10 | C12 | H12 | 119.9° | 119.9° |
| C12 | C11 | C6 | 118.4° | 120.1° |
| C12 | C11 | H11 | 120.8° | 120.0° |
| C11 | C12 | H12 | 119.9° | 119.8° |
| C11 | C6 | C2 | 122.0° | 119.8° |
| C11 | C6 | H6 | 119.0° | 120.1° |
| C6 | C11 | H11 | 120.8° | 119.9° |
| C6 | C2 | C1 | 119.8° | 120.1° |
| C2 | C6 | H6 | 119.0° | 120.0° |
| C2 | C1 | C4 | 120.4° | 120.2° |
| C2 | C1 | C3 | 121.8° | 120.1° |
| C4 | C1 | C3 | 117.4° | 119.7° |
| C1 | C4 | C7 | 120.3° | 119.9° |
| C1 | C4 | H4 | 119.8° | 120.0° |
| C1 | C3 | C8 | 122.5° | 119.9° |
| C1 | C3 | O1 | 117.6° | 120.1° |
| C4 | C7 | O2 | 121.2° | 120.0° |
| C4 | C7 | C9 | 120.8° | 120.1° |
| C7 | C4 | H4 | 119.8° | 120.0° |
| O2 | C7 | C9 | 118.0° | 119.9° |
| C7 | O2 | H2 | 109.5° | 114.0° |
| C7 | C9 | C8 | 119.6° | 120.2° |
| C7 | C9 | H9 | 120.2° | 119.9° |
| C9 | C8 | C3 | 119.2° | 120.1° |
| C9 | C8 | H8 | 120.4° | 119.9° |
| C8 | C9 | H9 | 120.2° | 119.9° |
| C8 | C3 | O1 | 119.7° | 120.0° |
| C3 | C8 | H8 | 120.4° | 120.0° |
| C3 | O1 | H13 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C5 | C2 | H5 | 180.0° | 180.0° |
| C5 | C10 | C12 | H10 | 180.0° | 180.0° |
| C5 | C10 | C12 | C11 | 0.3° | 0.1° |
| C10 | C5 | C2 | C6 | 1.6° | 0.0° |
| C10 | C5 | C2 | C1 | 179.5° | 179.7° |
| C5 | C10 | C12 | H12 | 179.7° | 180.0° |
| C2 | C5 | C10 | C12 | 1.0° | 0.0° |
| C5 | C2 | C6 | C11 | 1.4° | 0.0° |
| C5 | C2 | C6 | C1 | 178.0° | 179.7° |
| C5 | C2 | C1 | C4 | 52.3° | 50.0° |
| C5 | C2 | C1 | C3 | 135.5° | 130.3° |
| C5 | C2 | C6 | H6 | 178.6° | 180.0° |
| C2 | C5 | C10 | H10 | 179.0° | 180.0° |
| C10 | C12 | C11 | H12 | 180.0° | 180.0° |
| C10 | C12 | C11 | C6 | 0.1° | 0.1° |
| C12 | C10 | C5 | H5 | 179.0° | 180.0° |
| C10 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C11 | C6 | H11 | 180.0° | 179.9° |
| C12 | C11 | C6 | C2 | 0.7° | 0.1° |
| C12 | C11 | C6 | H6 | 179.3° | 180.0° |
| C11 | C12 | C10 | H10 | 179.7° | 180.0° |
| C11 | C6 | C2 | H6 | 180.0° | 179.9° |
| C11 | C6 | C2 | C1 | 179.4° | 179.7° |
| C6 | C11 | C12 | H12 | 179.9° | 180.0° |
| C6 | C2 | C1 | C4 | 125.6° | 129.7° |
| C6 | C2 | C1 | C3 | 46.6° | 50.0° |
| C6 | C2 | C5 | H5 | 178.4° | 180.0° |
| C2 | C6 | C11 | H11 | 179.3° | 180.0° |
| C2 | C1 | C4 | C3 | 172.5° | 179.7° |
| C2 | C1 | C4 | C7 | 177.0° | 179.7° |
| C2 | C1 | C3 | C8 | 178.3° | 179.7° |
| C2 | C1 | C3 | O1 | 6.7° | 0.3° |
| C2 | C1 | C4 | H4 | 3.0° | 0.2° |
| C1 | C2 | C5 | H5 | 0.5° | 0.3° |
| C1 | C2 | C6 | H6 | 0.6° | 0.2° |
| C1 | C4 | C7 | H4 | 180.0° | 180.0° |
| C1 | C4 | C7 | O2 | 178.3° | 179.9° |
| C1 | C4 | C7 | C9 | 1.7° | 0.0° |
| C4 | C1 | C3 | C8 | 5.9° | 0.0° |
| C4 | C1 | C3 | O1 | 179.1° | 180.0° |
| C3 | C1 | C4 | C7 | 4.5° | 0.0° |
| C1 | C3 | C8 | C9 | 4.4° | 0.0° |
| C1 | C3 | C8 | O1 | 174.9° | 180.0° |
| C1 | C3 | O1 | H13 | 180.0° | 90.0° |
| C3 | C1 | C4 | H4 | 175.5° | 180.0° |
| C1 | C3 | C8 | H8 | 175.6° | 180.0° |
| C4 | C7 | O2 | C9 | 180.0° | 179.9° |
| C4 | C7 | C9 | C8 | 0.0° | 0.0° |
| C4 | C7 | O2 | H2 | 180.0° | 90.0° |
| C4 | C7 | C9 | H9 | 180.0° | 180.0° |
| O2 | C7 | C9 | C8 | 180.0° | 179.9° |
| O2 | C7 | C4 | H4 | 1.7° | 0.0° |
| O2 | C7 | C9 | H9 | 0.0° | 0.1° |
| C7 | C9 | C8 | H9 | 180.0° | 180.0° |
| C7 | C9 | C8 | C3 | 1.3° | 0.0° |
| C9 | C7 | O2 | H2 | 0.0° | 90.0° |
| C9 | C7 | C4 | H4 | 178.3° | 180.0° |
| C7 | C9 | C8 | H8 | 178.7° | 180.0° |
| C9 | C8 | C3 | H8 | 180.0° | 180.0° |
| C9 | C8 | C3 | O1 | 179.2° | 180.0° |
| C8 | C3 | O1 | H13 | 4.9° | 90.0° |
| C3 | C8 | C9 | H9 | 178.7° | 180.0° |
| O1 | C3 | C8 | H8 | 0.8° | 0.0° |
| H5 | C5 | C10 | H10 | 1.0° | 0.0° |
| H6 | C6 | C11 | H11 | 0.6° | 0.1° |
| H8 | C8 | C9 | H9 | 1.3° | 0.0° |
| H10 | C10 | C12 | H12 | 0.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
