T5V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.40Å | 1.34Å | |
| C | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C | doub | 1.39Å | 1.42Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 121.8° | 120.9° |
| N | C | C3 | 121.9° | 120.9° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H | 109.5° | 120.0° |
| C | C1 | N1 | 122.3° | 119.0° |
| C1 | C | C3 | 116.3° | 118.2° |
| C | C1 | H2 | 118.9° | 120.5° |
| C1 | N1 | C2 | 116.0° | 120.9° |
| N1 | C1 | H2 | 118.8° | 120.5° |
| N1 | C2 | N2 | 126.5° | 121.9° |
| N1 | C2 | H3 | 116.8° | 119.1° |
| C2 | N2 | C3 | 116.7° | 120.9° |
| N2 | C2 | H3 | 116.8° | 119.1° |
| N2 | C3 | C | 122.2° | 119.0° |
| N2 | C3 | H4 | 118.9° | 120.5° |
| C | C3 | H4 | 118.9° | 120.5° |
| H1 | N | H | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C3 | 178.2° | 180.0° |
| N | C | C1 | N1 | 177.2° | 180.0° |
| N | C | C3 | N2 | 177.9° | 180.0° |
| C | N | H1 | H | 120.0° | 180.0° |
| N | C | C1 | H2 | 2.8° | 0.1° |
| N | C | C3 | H4 | 2.1° | 0.1° |
| C | C1 | N1 | H2 | 180.0° | 179.9° |
| C | C1 | N1 | C2 | 0.9° | 0.0° |
| C1 | C | C3 | N2 | 0.3° | 0.0° |
| C1 | C | N | H1 | 180.0° | 0.0° |
| C1 | C | N | H | 60.0° | 180.0° |
| C1 | C | C3 | H4 | 179.7° | 179.9° |
| C1 | N1 | C2 | N2 | 0.0° | 0.0° |
| N1 | C1 | C | C3 | 1.1° | 0.0° |
| C1 | N1 | C2 | H3 | 180.0° | 179.9° |
| N1 | C2 | N2 | H3 | 180.0° | 179.9° |
| N1 | C2 | N2 | C3 | 0.7° | 0.0° |
| C2 | N1 | C1 | H2 | 179.1° | 179.9° |
| C2 | N2 | C3 | C | 0.5° | 0.0° |
| C2 | N2 | C3 | H4 | 179.5° | 179.9° |
| N2 | C3 | C | H4 | 180.0° | 179.9° |
| C3 | N2 | C2 | H3 | 179.3° | 179.9° |
| C3 | C | N | H1 | 1.9° | 180.0° |
| C3 | C | N | H | 118.1° | 0.0° |
| C3 | C | C1 | H2 | 178.9° | 179.9° |
