AMT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.74Å | 1.72Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.69Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.36Å | |
| N3 | C4 | sing | 1.32Å | 1.31Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 84.7° | 97.5° |
| S1 | C2 | N3 | 117.8° | 102.2° |
| S1 | C2 | N | 119.8° | 128.9° |
| S1 | C5 | C4 | 114.6° | 100.7° |
| S1 | C5 | H5 | 131.3° | 129.6° |
| N3 | C2 | N | 122.4° | 128.9° |
| C2 | N3 | C4 | 111.0° | 121.2° |
| C2 | N | HN1 | 119.8° | 120.0° |
| C2 | N | HN2 | 108.5° | 120.0° |
| N3 | C4 | C5 | 111.9° | 118.5° |
| N3 | C4 | H4 | 121.4° | 120.8° |
| C5 | C4 | H4 | 126.7° | 120.7° |
| C4 | C5 | H5 | 114.1° | 129.7° |
| HN1 | N | HN2 | 108.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | N | 179.9° | 179.8° |
| S1 | C2 | N3 | C4 | 0.0° | 0.4° |
| C2 | S1 | C5 | C4 | 0.2° | 0.0° |
| C2 | S1 | C5 | H5 | 179.8° | 180.0° |
| S1 | C2 | N | HN1 | 180.0° | 180.0° |
| S1 | C2 | N | HN2 | 54.7° | 0.3° |
| C5 | S1 | C2 | N3 | 0.1° | 0.2° |
| C5 | S1 | C2 | N | 179.8° | 180.0° |
| S1 | C5 | C4 | N3 | 0.3° | 0.2° |
| S1 | C5 | C4 | H5 | 180.0° | 180.0° |
| S1 | C5 | C4 | H4 | 179.7° | 179.9° |
| C2 | N3 | C4 | C5 | 0.2° | 0.5° |
| C2 | N3 | C4 | H4 | 179.8° | 179.7° |
| N3 | C2 | N | HN1 | 0.1° | 0.3° |
| N3 | C2 | N | HN2 | 125.2° | 179.4° |
| N | C2 | N3 | C4 | 179.9° | 179.8° |
| C2 | N | HN1 | HN2 | 125.3° | 179.7° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | H5 | 179.7° | 179.8° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
