A1IH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | I1 | sing | 2.10Å | 2.10Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | S1 | sing | 1.76Å | 112.90Å | |
| S1 | C6 | sing | 1.81Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| S1 | O1 | doub | 1.42Å | 0.00Å | |
| C6 | H2 | sing | 1.09Å | 0.00Å | |
| C6 | H4 | sing | 1.09Å | 0.00Å | |
| C6 | H5 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C2 | 115.5° | 120.8° |
| N1 | C3 | N2 | 127.6° | 121.8° |
| N1 | C3 | S1 | 47.6° | 119.1° |
| N1 | C2 | C1 | 122.2° | 119.1° |
| N1 | C2 | H3 | 118.9° | 120.5° |
| C3 | N2 | C4 | 115.4° | 120.8° |
| N2 | C3 | S1 | 84.4° | 119.1° |
| C2 | C1 | C4 | 116.9° | 118.4° |
| C2 | C1 | I1 | 121.9° | 120.8° |
| C1 | C2 | H3 | 118.9° | 120.5° |
| N2 | C4 | C1 | 122.4° | 119.1° |
| N2 | C4 | H1 | 118.8° | 120.5° |
| C4 | C1 | I1 | 121.2° | 120.8° |
| C1 | C4 | H1 | 118.8° | 120.5° |
| C3 | S1 | C6 | 90.0° | 104.4° |
| C3 | S1 | O2 | 90.0° | 104.3° |
| C3 | S1 | O1 | 90.0° | 104.3° |
| C6 | S1 | O2 | 90.0° | 110.5° |
| C6 | S1 | O1 | 90.0° | 110.6° |
| S1 | C6 | H2 | 90.0° | 109.5° |
| S1 | C6 | H4 | 90.0° | 109.4° |
| S1 | C6 | H5 | 90.0° | 109.5° |
| O2 | S1 | O1 | 90.0° | 121.1° |
| H2 | C6 | H4 | 90.0° | 109.5° |
| H2 | C6 | H5 | 90.0° | 109.5° |
| H4 | C6 | H5 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | N2 | S1 | 21.6° | 179.9° |
| C3 | N1 | C2 | C1 | 0.1° | 0.1° |
| N1 | C3 | N2 | C4 | 0.0° | 0.0° |
| C3 | N1 | C2 | H3 | 179.9° | 179.9° |
| N1 | C3 | S1 | C6 | 90.0° | 90.0° |
| N1 | C3 | S1 | O2 | 90.0° | 153.9° |
| N1 | C3 | S1 | O1 | 90.0° | 26.0° |
| C2 | N1 | C3 | N2 | 0.1° | 0.0° |
| N1 | C2 | C1 | H3 | 180.0° | 179.9° |
| N1 | C2 | C1 | C4 | 0.1° | 0.1° |
| N1 | C2 | C1 | I1 | 179.9° | 180.0° |
| C2 | N1 | C3 | S1 | 29.6° | 179.9° |
| C3 | N2 | C4 | C1 | 0.1° | 0.0° |
| C3 | N2 | C4 | H1 | 179.9° | 180.0° |
| N2 | C3 | S1 | C6 | 90.0° | 90.0° |
| N2 | C3 | S1 | O2 | 90.0° | 26.0° |
| N2 | C3 | S1 | O1 | 90.0° | 153.9° |
| C2 | C1 | C4 | N2 | 0.0° | 0.0° |
| C2 | C1 | C4 | I1 | 180.0° | 179.9° |
| C2 | C1 | C4 | H1 | 179.9° | 180.0° |
| N2 | C4 | C1 | H1 | 180.0° | 180.0° |
| N2 | C4 | C1 | I1 | 179.9° | 180.0° |
| C4 | N2 | C3 | S1 | 21.6° | 180.0° |
| C4 | C1 | C2 | H3 | 179.9° | 179.9° |
| I1 | C1 | C4 | H1 | 0.1° | 0.0° |
| I1 | C1 | C2 | H3 | 0.1° | 0.1° |
| C3 | S1 | C6 | O2 | 90.0° | 111.6° |
| C3 | S1 | C6 | O1 | 90.0° | 111.6° |
| C3 | S1 | O2 | O1 | 90.0° | 116.7° |
| C3 | S1 | C6 | H2 | 90.0° | 60.0° |
| C3 | S1 | C6 | H4 | 90.0° | 180.0° |
| C3 | S1 | C6 | H5 | 90.0° | 60.0° |
| C6 | S1 | O2 | O1 | 90.0° | 131.6° |
| S1 | C6 | H2 | H4 | 90.0° | 120.0° |
| S1 | C6 | H2 | H5 | 90.0° | 120.1° |
| S1 | C6 | H4 | H5 | 90.0° | 120.0° |
| O2 | S1 | C6 | H2 | 90.0° | 51.6° |
| O2 | S1 | C6 | H4 | 90.0° | 68.4° |
| O2 | S1 | C6 | H5 | 90.0° | 171.6° |
| O1 | S1 | C6 | H2 | 90.0° | 171.6° |
| O1 | S1 | C6 | H4 | 90.0° | 68.4° |
| O1 | S1 | C6 | H5 | 90.0° | 51.6° |
| H2 | C6 | H4 | H5 | 90.0° | 120.0° |
