PIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | I6 | sing | 2.09Å | 1.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 120.0° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C1 | C2 | H2 | 117.5° | 120.0° |
| C6 | C1 | H1 | 121.6° | 120.0° |
| C1 | C6 | C5 | 122.5° | 119.9° |
| C1 | C6 | I6 | 117.0° | 120.0° |
| C3 | C2 | H2 | 121.5° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.6° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 121.1° | 120.0° |
| C5 | C4 | H4 | 118.9° | 120.0° |
| C4 | C5 | C6 | 118.1° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C6 | C5 | H5 | 121.4° | 120.0° |
| C5 | C6 | I6 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | I6 | 178.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.5° |
| C1 | C6 | C5 | I6 | 178.2° | 179.8° |
| C1 | C6 | C5 | H5 | 179.5° | 179.9° |
| H1 | C1 | C2 | C3 | 179.7° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.7° | 179.7° |
| H1 | C1 | C6 | I6 | 2.0° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.3° |
| C2 | C3 | C4 | H4 | 179.6° | 179.9° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 179.7° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | I6 | 177.7° | 179.7° |
| H4 | C4 | C5 | C6 | 179.8° | 179.7° |
| H4 | C4 | C5 | H5 | 0.1° | 0.2° |
| H5 | C5 | C6 | I6 | 2.2° | 0.3° |
