25T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.74Å | 1.40Å | Aromatic |
| S1 | C5 | sing | 1.79Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | N | sing | 1.39Å | 1.48Å | |
| N3 | C4 | sing | 1.32Å | 1.40Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.35Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | CM | sing | 1.51Å | 1.54Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| N | HN2 | sing | 0.97Å | 1.02Å | |
| CM | HM1 | sing | 1.09Å | 1.12Å | |
| CM | HM2 | sing | 1.09Å | 1.12Å | |
| CM | HM3 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C5 | 108.0° | 97.5° |
| S1 | C2 | N3 | 108.0° | 102.1° |
| S1 | C2 | N | 126.0° | 128.9° |
| S1 | C5 | C4 | 108.0° | 100.7° |
| S1 | C5 | CM | 126.0° | 129.6° |
| N3 | C2 | N | 126.0° | 128.9° |
| C2 | N3 | C4 | 108.0° | 121.1° |
| C2 | N3 | HN3 | 126.0° | 119.4° |
| C2 | N | HN1 | 126.0° | 120.0° |
| C2 | N | HN2 | 106.4° | 120.0° |
| C4 | N3 | HN3 | 126.0° | 119.4° |
| N3 | C4 | C5 | 108.0° | 118.5° |
| N3 | C4 | H4 | 126.0° | 120.8° |
| C5 | C4 | H4 | 126.0° | 120.7° |
| C4 | C5 | CM | 126.0° | 129.7° |
| C5 | CM | HM1 | 126.0° | 109.5° |
| C5 | CM | HM2 | 106.4° | 109.5° |
| C5 | CM | HM3 | 106.4° | 109.5° |
| HN1 | N | HN2 | 106.4° | 120.0° |
| HM1 | CM | HM2 | 106.4° | 109.5° |
| HM1 | CM | HM3 | 106.4° | 109.4° |
| HM2 | CM | HM3 | 103.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N3 | N | 179.9° | 180.0° |
| S1 | C2 | N3 | C4 | 0.0° | 0.3° |
| S1 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C2 | S1 | C5 | C4 | 0.0° | 0.3° |
| C2 | S1 | C5 | CM | 180.0° | 180.0° |
| S1 | C2 | N | HN1 | 180.0° | 0.0° |
| S1 | C2 | N | HN2 | 54.7° | 179.9° |
| C5 | S1 | C2 | N3 | 0.0° | 0.0° |
| C5 | S1 | C2 | N | 180.0° | 180.0° |
| S1 | C5 | C4 | N3 | 0.0° | 0.5° |
| S1 | C5 | C4 | CM | 180.0° | 179.8° |
| S1 | C5 | C4 | H4 | 180.0° | 179.9° |
| S1 | C5 | CM | HM1 | 180.0° | 0.0° |
| S1 | C5 | CM | HM2 | 54.7° | 120.0° |
| S1 | C5 | CM | HM3 | 54.7° | 120.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.7° |
| C2 | N3 | C4 | C5 | 0.0° | 0.6° |
| C2 | N3 | C4 | H4 | 179.9° | 180.0° |
| N3 | C2 | N | HN1 | 0.1° | 179.9° |
| N3 | C2 | N | HN2 | 125.2° | 0.0° |
| N | C2 | N3 | C4 | 180.0° | 179.7° |
| N | C2 | N3 | HN3 | 0.1° | 0.1° |
| C2 | N | HN1 | HN2 | 125.3° | 179.9° |
| N3 | C4 | C5 | H4 | 180.0° | 179.4° |
| N3 | C4 | C5 | CM | 180.0° | 179.8° |
| HN3 | N3 | C4 | C5 | 180.0° | 179.7° |
| HN3 | N3 | C4 | H4 | 0.0° | 0.3° |
| C4 | C5 | CM | HM1 | 0.0° | 179.7° |
| C4 | C5 | CM | HM2 | 125.3° | 60.3° |
| C4 | C5 | CM | HM3 | 125.3° | 59.7° |
| H4 | C4 | C5 | CM | 0.0° | 0.4° |
| C5 | CM | HM1 | HM2 | 125.3° | 120.1° |
| C5 | CM | HM1 | HM3 | 125.3° | 120.0° |
| C5 | CM | HM2 | HM3 | 111.8° | 120.0° |
| HM1 | CM | HM2 | HM3 | 111.7° | 119.9° |
