TRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.29Å | Aromatic |
| N1 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.31Å | Aromatic |
| C3 | N4 | sing | 1.36Å | 1.33Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N4 | C5 | sing | 1.35Å | 1.29Å | Aromatic |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 108.6° | 109.7° |
| N1 | N2 | C3 | 108.1° | 109.7° |
| N1 | C5 | N4 | 108.2° | 107.3° |
| N1 | C5 | H5 | 126.5° | 126.4° |
| N2 | C3 | N4 | 107.6° | 107.3° |
| N2 | C3 | H3 | 125.5° | 126.3° |
| N4 | C3 | H3 | 126.9° | 126.4° |
| C3 | N4 | C5 | 107.5° | 106.0° |
| C3 | N4 | HN4 | 127.4° | 127.0° |
| C5 | N4 | HN4 | 125.0° | 127.0° |
| N4 | C5 | H5 | 125.3° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | N4 | 0.4° | 0.0° |
| N1 | N2 | C3 | H3 | 179.5° | 179.9° |
| N2 | N1 | C5 | N4 | 1.0° | 0.3° |
| N2 | N1 | C5 | H5 | 179.0° | 180.0° |
| C5 | N1 | N2 | C3 | 0.9° | 0.2° |
| N1 | C5 | N4 | C3 | 0.7° | 0.3° |
| N1 | C5 | N4 | H5 | 180.0° | 179.7° |
| N1 | C5 | N4 | HN4 | 179.3° | 179.8° |
| N2 | C3 | N4 | H3 | 180.0° | 179.9° |
| N2 | C3 | N4 | C5 | 0.2° | 0.2° |
| N2 | C3 | N4 | HN4 | 179.8° | 179.9° |
| C3 | N4 | C5 | HN4 | 180.0° | 179.9° |
| C3 | N4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | N4 | C5 | 179.9° | 179.8° |
| H3 | C3 | N4 | HN4 | 0.2° | 0.1° |
| HN4 | N4 | C5 | H5 | 0.8° | 0.1° |
