A1DOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.77Å | |
| S1 | N2 | sing | 1.66Å | 1.60Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 122.0° | 119.7° |
| N1 | C1 | N3 | 116.2° | 119.7° |
| C1 | N1 | H1 | 109.5° | 120.1° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 118.4° | 119.1° |
| C2 | C1 | N3 | 121.8° | 120.6° |
| C1 | C2 | H3 | 120.8° | 120.5° |
| C2 | C3 | C4 | 119.5° | 118.5° |
| C3 | C2 | H3 | 120.8° | 120.4° |
| C2 | C3 | H4 | 120.2° | 120.8° |
| C3 | C4 | S1 | 121.6° | 120.4° |
| C3 | C4 | C5 | 118.9° | 119.3° |
| C4 | C3 | H4 | 120.2° | 120.7° |
| C4 | S1 | N2 | 109.3° | 107.2° |
| C4 | S1 | O1 | 106.0° | 106.4° |
| C4 | S1 | O2 | 108.3° | 106.4° |
| S1 | C4 | C5 | 119.5° | 120.3° |
| N2 | S1 | O1 | 106.7° | 106.4° |
| N2 | S1 | O2 | 107.1° | 106.4° |
| S1 | N2 | H5 | 109.5° | 119.9° |
| S1 | N2 | H6 | 109.5° | 120.1° |
| O1 | S1 | O2 | 119.2° | 123.2° |
| C4 | C5 | N3 | 123.2° | 120.8° |
| C4 | C5 | H7 | 118.4° | 119.6° |
| C5 | N3 | C1 | 118.1° | 121.6° |
| N3 | C5 | H7 | 118.4° | 119.6° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H5 | N2 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | N3 | 177.9° | 179.7° |
| N1 | C1 | C2 | C3 | 179.3° | 180.0° |
| N1 | C1 | N3 | C5 | 178.6° | 179.8° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C1 | C2 | H3 | 0.7° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | N3 | C5 | 0.6° | 0.5° |
| C2 | C1 | N1 | H1 | 178.1° | 0.1° |
| C2 | C1 | N1 | H2 | 62.0° | 179.7° |
| C1 | C2 | C3 | H4 | 178.8° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | S1 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | N3 | 1.4° | 0.3° |
| C3 | C4 | S1 | C5 | 179.2° | 180.0° |
| C3 | C4 | S1 | N2 | 96.6° | 90.0° |
| C3 | C4 | S1 | O1 | 148.7° | 156.5° |
| C3 | C4 | S1 | O2 | 19.7° | 23.5° |
| C3 | C4 | C5 | N3 | 0.6° | 0.3° |
| C4 | C3 | C2 | H3 | 178.8° | 180.0° |
| C3 | C4 | C5 | H7 | 179.4° | 180.0° |
| C4 | S1 | N2 | O1 | 114.2° | 113.6° |
| C4 | S1 | N2 | O2 | 117.2° | 113.5° |
| C4 | S1 | O1 | O2 | 122.3° | 123.0° |
| S1 | C4 | C5 | N3 | 179.9° | 179.7° |
| S1 | C4 | C3 | H4 | 1.0° | 0.0° |
| C4 | S1 | N2 | H5 | 180.0° | 150.0° |
| C4 | S1 | N2 | H6 | 60.0° | 30.0° |
| S1 | C4 | C5 | H7 | 0.2° | 0.0° |
| N2 | S1 | O1 | O2 | 121.2° | 123.0° |
| N2 | S1 | C4 | C5 | 84.2° | 90.0° |
| S1 | N2 | H5 | H6 | 120.0° | 180.0° |
| O1 | S1 | C4 | C5 | 30.5° | 23.5° |
| O1 | S1 | N2 | H5 | 65.8° | 36.4° |
| O1 | S1 | N2 | H6 | 174.2° | 143.5° |
| O2 | S1 | C4 | C5 | 159.5° | 156.5° |
| O2 | S1 | N2 | H5 | 62.9° | 96.5° |
| O2 | S1 | N2 | H6 | 57.2° | 83.5° |
| C4 | C5 | N3 | H7 | 180.0° | 179.7° |
| C4 | C5 | N3 | C1 | 0.4° | 0.5° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| N3 | C1 | N1 | H1 | 0.0° | 179.7° |
| N3 | C1 | N1 | H2 | 120.0° | 0.6° |
| N3 | C1 | C2 | H3 | 178.6° | 179.8° |
| C1 | N3 | C5 | H7 | 179.6° | 179.8° |
| H3 | C2 | C3 | H4 | 1.2° | 0.0° |
