T0O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| N | C1 | sing | 1.34Å | 1.37Å | Aromatic |
| N1 | C | sing | 1.37Å | 1.36Å | Aromatic |
| C1 | C | doub | 1.35Å | 1.40Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C2 | N1 | 112.1° | 108.7° |
| C2 | N | C1 | 107.3° | 109.2° |
| N | C2 | H4 | 123.9° | 125.6° |
| C2 | N1 | C | 105.7° | 107.2° |
| C2 | N1 | H1 | 127.1° | 126.4° |
| N1 | C2 | H4 | 123.9° | 125.7° |
| N | C1 | C | 105.5° | 108.1° |
| N | C1 | H3 | 127.3° | 126.0° |
| N1 | C | C1 | 109.3° | 106.7° |
| N1 | C | CL | 122.7° | 126.6° |
| C | N1 | H1 | 127.1° | 126.4° |
| C1 | C | CL | 128.0° | 126.6° |
| C | C1 | H3 | 127.2° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | N1 | H4 | 180.0° | 179.5° |
| N | C2 | N1 | C | 0.3° | 0.5° |
| C2 | N | C1 | C | 0.1° | 0.3° |
| N | C2 | N1 | H1 | 179.7° | 179.8° |
| C2 | N | C1 | H3 | 179.9° | 180.0° |
| N1 | C2 | N | C1 | 0.1° | 0.5° |
| C2 | N1 | C | H1 | 180.0° | 179.7° |
| C2 | N1 | C | C1 | 0.3° | 0.3° |
| C2 | N1 | C | CL | 178.8° | 179.7° |
| N | C1 | C | N1 | 0.3° | 0.0° |
| N | C1 | C | H3 | 180.0° | 179.7° |
| N | C1 | C | CL | 178.8° | 180.0° |
| C1 | N | C2 | H4 | 179.9° | 180.0° |
| N1 | C | C1 | CL | 179.1° | 180.0° |
| N1 | C | C1 | H3 | 179.8° | 179.7° |
| C | N1 | C2 | H4 | 179.7° | 180.0° |
| C1 | C | N1 | H1 | 179.6° | 180.0° |
| CL | C | N1 | H1 | 1.2° | 0.1° |
| CL | C | C1 | H3 | 1.1° | 0.3° |
| H1 | N1 | C2 | H4 | 0.3° | 0.3° |
