A1DOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.38Å | 1.35Å | |
| C2 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N2 | C3 | sing | 1.31Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.50Å | |
| C5 | O1 | doub | 1.22Å | 1.20Å | |
| C5 | O2 | sing | 1.35Å | 1.33Å | |
| O2 | C6 | sing | 1.43Å | 1.45Å | |
| C4 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | S1 | sing | 1.71Å | 1.75Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 123.8° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C1 | N1 | H4 | 105.8° | 120.0° |
| N1 | C2 | N2 | 123.7° | 124.8° |
| N1 | C2 | S1 | 122.6° | 124.7° |
| C2 | N1 | H4 | 105.8° | 120.1° |
| C2 | N2 | C3 | 108.7° | 117.3° |
| N2 | C2 | S1 | 113.6° | 110.5° |
| N2 | C3 | C4 | 116.7° | 114.0° |
| N2 | C3 | H5 | 121.6° | 123.0° |
| C3 | C4 | C5 | 128.0° | 126.1° |
| C3 | C4 | S1 | 105.3° | 107.7° |
| C4 | C3 | H5 | 121.6° | 123.0° |
| C4 | C5 | O1 | 122.4° | 120.0° |
| C4 | C5 | O2 | 113.5° | 120.0° |
| C5 | C4 | S1 | 126.7° | 126.2° |
| O1 | C5 | O2 | 124.0° | 120.0° |
| C5 | O2 | C6 | 115.9° | 117.0° |
| O2 | C6 | H6 | 109.5° | 109.4° |
| O2 | C6 | H7 | 109.5° | 109.5° |
| O2 | C6 | H8 | 109.5° | 109.5° |
| C4 | S1 | C2 | 87.8° | 90.4° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | H4 | 122.0° | 180.0° |
| C1 | N1 | C2 | N2 | 144.7° | 0.1° |
| C1 | N1 | C2 | S1 | 38.5° | 179.7° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | N2 | S1 | 177.1° | 179.7° |
| N1 | C2 | N2 | C3 | 173.7° | 180.0° |
| N1 | C2 | S1 | C4 | 162.2° | 179.9° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 60.0° |
| C2 | N2 | C3 | C4 | 12.1° | 0.1° |
| N2 | C2 | S1 | C4 | 20.7° | 0.4° |
| N2 | C2 | N1 | H4 | 93.4° | 179.9° |
| C2 | N2 | C3 | H5 | 167.9° | 179.9° |
| N2 | C3 | C4 | H5 | 180.0° | 180.0° |
| N2 | C3 | C4 | C5 | 150.8° | 180.0° |
| N2 | C3 | C4 | S1 | 26.7° | 0.2° |
| C3 | N2 | C2 | S1 | 9.2° | 0.3° |
| C3 | C4 | C5 | S1 | 177.1° | 179.7° |
| C3 | C4 | C5 | O1 | 14.5° | 0.1° |
| C3 | C4 | C5 | O2 | 164.7° | 180.0° |
| C3 | C4 | S1 | C2 | 24.8° | 0.3° |
| C4 | C5 | O1 | O2 | 179.2° | 179.9° |
| C4 | C5 | O2 | C6 | 174.6° | 180.0° |
| C5 | C4 | S1 | C2 | 152.8° | 179.9° |
| C5 | C4 | C3 | H5 | 29.2° | 0.1° |
| O1 | C5 | O2 | C6 | 4.7° | 0.0° |
| O1 | C5 | C4 | S1 | 162.5° | 179.6° |
| O2 | C5 | C4 | S1 | 18.2° | 0.3° |
| C5 | O2 | C6 | H6 | 180.0° | 180.0° |
| C5 | O2 | C6 | H7 | 60.0° | 60.0° |
| C5 | O2 | C6 | H8 | 60.0° | 60.0° |
| O2 | C6 | H6 | H7 | 120.0° | 120.0° |
| O2 | C6 | H6 | H8 | 120.0° | 120.0° |
| O2 | C6 | H7 | H8 | 120.0° | 120.0° |
| S1 | C4 | C3 | H5 | 153.3° | 179.8° |
| S1 | C2 | N1 | H4 | 83.5° | 0.3° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | N1 | H4 | 58.0° | 0.0° |
| H2 | C1 | N1 | H4 | 62.0° | 120.0° |
| H3 | C1 | N1 | H4 | 178.0° | 120.0° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
