A1H6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.75Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | I1 | sing | 2.09Å | 2.11Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 119.0° | 123.1° |
| O2 | S1 | C1 | 105.6° | 106.4° |
| O2 | S1 | N1 | 108.3° | 106.4° |
| C3 | C2 | C1 | 118.3° | 120.0° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | H5 | 120.2° | 120.0° |
| C3 | C2 | H6 | 120.8° | 120.0° |
| C2 | C1 | S1 | 118.1° | 120.0° |
| C2 | C1 | C6 | 122.7° | 120.0° |
| C1 | C2 | H6 | 120.9° | 120.0° |
| O1 | S1 | C1 | 107.1° | 106.4° |
| O1 | S1 | N1 | 108.4° | 106.4° |
| C3 | C4 | I1 | 118.1° | 120.0° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C4 | C3 | H5 | 120.3° | 120.0° |
| C1 | S1 | N1 | 108.0° | 107.2° |
| S1 | C1 | C6 | 119.2° | 120.0° |
| S1 | N1 | H3 | 109.5° | 120.0° |
| S1 | N1 | H4 | 109.4° | 120.0° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H2 | 120.4° | 120.0° |
| I1 | C4 | C5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.0° |
| C4 | C5 | H1 | 120.8° | 120.0° |
| C6 | C5 | H1 | 120.8° | 120.0° |
| C5 | C6 | H2 | 120.4° | 120.0° |
| H3 | N1 | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | C1 | C2 | 95.6° | 23.9° |
| O2 | S1 | O1 | C1 | 119.4° | 122.9° |
| O2 | S1 | O1 | N1 | 124.3° | 123.0° |
| O2 | S1 | C1 | N1 | 115.7° | 113.6° |
| O2 | S1 | C1 | C6 | 82.3° | 156.4° |
| O2 | S1 | N1 | H3 | 180.0° | 36.6° |
| O2 | S1 | N1 | H4 | 60.0° | 143.6° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | S1 | 179.2° | 180.0° |
| C3 | C2 | C1 | C6 | 1.3° | 0.3° |
| C2 | C3 | C4 | I1 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.3° |
| C2 | C1 | S1 | O1 | 32.1° | 156.7° |
| C1 | C2 | C3 | C4 | 1.0° | 0.0° |
| C2 | C1 | S1 | C6 | 177.9° | 179.7° |
| C2 | C1 | S1 | N1 | 148.7° | 89.7° |
| C2 | C1 | C6 | C5 | 2.2° | 0.3° |
| C2 | C1 | C6 | H2 | 177.8° | 179.7° |
| C1 | C2 | C3 | H5 | 179.0° | 180.0° |
| O1 | S1 | C1 | N1 | 116.6° | 113.6° |
| O1 | S1 | C1 | C6 | 150.0° | 23.6° |
| O1 | S1 | N1 | H3 | 49.6° | 96.4° |
| O1 | S1 | N1 | H4 | 169.6° | 83.5° |
| C3 | C4 | I1 | C5 | 179.4° | 179.7° |
| C3 | C4 | C5 | C6 | 2.3° | 0.3° |
| C3 | C4 | C5 | H1 | 177.6° | 179.7° |
| C4 | C3 | C2 | H6 | 179.0° | 180.0° |
| S1 | C1 | C6 | C5 | 179.9° | 180.0° |
| S1 | C1 | C6 | H2 | 0.1° | 0.1° |
| C1 | S1 | N1 | H3 | 66.1° | 150.1° |
| C1 | S1 | N1 | H4 | 53.9° | 30.0° |
| S1 | C1 | C2 | H6 | 0.9° | 0.0° |
| N1 | S1 | C1 | C6 | 33.4° | 90.0° |
| S1 | N1 | H3 | H4 | 120.0° | 179.9° |
| C1 | C6 | C5 | C4 | 2.6° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H1 | 177.4° | 180.0° |
| C6 | C1 | C2 | H6 | 178.7° | 179.7° |
| I1 | C4 | C5 | C6 | 178.3° | 180.0° |
| I1 | C4 | C5 | H1 | 1.7° | 0.0° |
| I1 | C4 | C3 | H5 | 0.9° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 177.4° | 180.0° |
| C5 | C4 | C3 | H5 | 178.4° | 179.7° |
| H1 | C5 | C6 | H2 | 2.6° | 0.0° |
| H5 | C3 | C2 | H6 | 1.0° | 0.0° |
