PEJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I | O1 | sing | 1.77Å | 1.68Å | |
| I | O2 | doub | 1.77Å | 1.69Å | |
| I | O3 | doub | 1.77Å | 1.69Å | |
| I | O4 | doub | 1.77Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | I | O2 | 114.1° | 109.4° |
| O1 | I | O3 | 106.7° | 109.5° |
| O1 | I | O4 | 107.0° | 109.5° |
| O2 | I | O3 | 111.8° | 109.5° |
| O2 | I | O4 | 109.4° | 109.5° |
| O3 | I | O4 | 107.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | I | O2 | O3 | 121.2° | 120.0° |
| O1 | I | O2 | O4 | 119.7° | 120.0° |
| O1 | I | O3 | O4 | 114.5° | 120.0° |
| O2 | I | O3 | O4 | 120.1° | 120.0° |
