I2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| F2 | C4 | sing | 1.40Å | 1.33Å | |
| N2 | C1 | doub | 1.33Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | F1 | sing | 1.40Å | 1.33Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C5 | N2 | 125.9° | 121.7° |
| C5 | N1 | C3 | 118.1° | 121.0° |
| N1 | C5 | H4 | 117.1° | 119.1° |
| C5 | N2 | C1 | 115.6° | 120.7° |
| N2 | C5 | H4 | 117.1° | 119.2° |
| N1 | C3 | C4 | 116.9° | 120.4° |
| N1 | C3 | C2 | 119.6° | 119.2° |
| F2 | C4 | C3 | 113.4° | 109.5° |
| F2 | C4 | F1 | 105.2° | 109.5° |
| F2 | C4 | H3 | 108.4° | 109.4° |
| N2 | C1 | C2 | 123.0° | 119.0° |
| N2 | C1 | O1 | 115.2° | 120.5° |
| C4 | C3 | C2 | 123.4° | 120.4° |
| C3 | C4 | F1 | 115.1° | 109.5° |
| C3 | C4 | H3 | 106.1° | 109.5° |
| C3 | C2 | C1 | 117.9° | 118.3° |
| C3 | C2 | H2 | 121.0° | 120.9° |
| F1 | C4 | H3 | 108.4° | 109.5° |
| C2 | C1 | O1 | 121.8° | 120.5° |
| C1 | C2 | H2 | 121.1° | 120.8° |
| C1 | O1 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | N2 | H4 | 180.0° | 179.8° |
| N1 | C5 | N2 | C1 | 0.8° | 0.5° |
| C5 | N1 | C3 | C4 | 179.0° | 180.0° |
| C5 | N1 | C3 | C2 | 1.2° | 0.0° |
| N2 | C5 | N1 | C3 | 0.9° | 0.3° |
| C5 | N2 | C1 | C2 | 1.1° | 0.6° |
| C5 | N2 | C1 | O1 | 179.5° | 179.8° |
| N1 | C3 | C4 | F2 | 19.7° | 150.0° |
| N1 | C3 | C4 | C2 | 177.7° | 180.0° |
| N1 | C3 | C4 | F1 | 101.4° | 30.0° |
| N1 | C3 | C2 | C1 | 1.5° | 0.0° |
| N1 | C3 | C2 | H2 | 178.5° | 180.0° |
| N1 | C3 | C4 | H3 | 138.6° | 90.0° |
| C3 | N1 | C5 | H4 | 179.1° | 180.0° |
| F2 | C4 | C3 | F1 | 121.2° | 120.0° |
| F2 | C4 | C3 | H3 | 118.9° | 120.0° |
| F2 | C4 | C3 | C2 | 157.9° | 30.0° |
| F2 | C4 | F1 | H3 | 115.8° | 120.0° |
| N2 | C1 | C2 | C3 | 1.5° | 0.3° |
| N2 | C1 | C2 | O1 | 179.4° | 179.6° |
| N2 | C1 | C2 | H2 | 178.5° | 179.7° |
| C1 | N2 | C5 | H4 | 179.2° | 179.7° |
| N2 | C1 | O1 | H1 | 0.0° | 89.7° |
| C3 | C4 | F1 | H3 | 118.6° | 120.0° |
| C4 | C3 | C2 | C1 | 179.1° | 180.0° |
| C4 | C3 | C2 | H2 | 0.9° | 0.0° |
| C2 | C3 | C4 | F1 | 80.9° | 150.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 179.1° | 180.0° |
| C2 | C3 | C4 | H3 | 39.0° | 90.0° |
| C2 | C1 | O1 | H1 | 179.4° | 89.9° |
| O1 | C1 | C2 | H2 | 0.9° | 0.1° |
