T4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | C | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C | sing | 1.35Å | 1.35Å | Aromatic |
| C | I | sing | 2.10Å | 2.06Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C2 | C1 | 111.2° | 108.2° |
| C2 | N | N1 | 105.9° | 108.2° |
| N | C2 | H3 | 124.4° | 125.8° |
| C2 | C1 | C | 104.8° | 107.9° |
| C2 | C1 | H2 | 127.6° | 126.0° |
| C1 | C2 | H3 | 124.4° | 125.9° |
| N | N1 | C | 109.9° | 107.9° |
| N | N1 | H1 | 125.0° | 126.0° |
| C1 | C | N1 | 108.2° | 107.7° |
| C1 | C | I | 131.3° | 126.2° |
| C | C1 | H2 | 127.6° | 126.0° |
| N1 | C | I | 120.5° | 126.1° |
| C | N1 | H1 | 125.1° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | C1 | H3 | 180.0° | 179.7° |
| N | C2 | C1 | C | 0.6° | 0.4° |
| C2 | N | N1 | C | 0.3° | 0.0° |
| C2 | N | N1 | H1 | 179.7° | 179.8° |
| N | C2 | C1 | H2 | 179.4° | 179.9° |
| C1 | C2 | N | N1 | 0.6° | 0.3° |
| C2 | C1 | C | H2 | 180.0° | 179.5° |
| C2 | C1 | C | N1 | 0.4° | 0.4° |
| C2 | C1 | C | I | 178.7° | 179.5° |
| N | N1 | C | C1 | 0.1° | 0.2° |
| N | N1 | C | H1 | 180.0° | 179.8° |
| N | N1 | C | I | 179.1° | 179.7° |
| N1 | N | C2 | H3 | 179.4° | 180.0° |
| C1 | C | N1 | I | 179.3° | 179.9° |
| C1 | C | N1 | H1 | 179.9° | 180.0° |
| C | C1 | C2 | H3 | 179.3° | 179.9° |
| N1 | C | C1 | H2 | 179.6° | 179.9° |
| I | C | N1 | H1 | 0.8° | 0.1° |
| I | C | C1 | H2 | 1.3° | 0.0° |
| H2 | C1 | C2 | H3 | 0.7° | 0.3° |
