IOL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | O4 | sing | 1.36Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1 | I1 | sing | 2.09Å | 1.59Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.2° | 120.1° |
| C2 | C1 | I1 | 120.3° | 119.9° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | O4 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.9° |
| O4 | C4 | C5 | 120.0° | 120.0° |
| C4 | O4 | HO4 | 119.8° | 106.9° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C6 | C1 | I1 | 119.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C3 | C2 | C1 | I1 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | I1 | 180.0° | 179.9° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H2 | C2 | C1 | C6 | 179.9° | 180.0° |
| H2 | C2 | C1 | I1 | 0.1° | 0.0° |
| C3 | C4 | O4 | C5 | 179.9° | 179.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | C4 | O4 | 0.0° | 0.0° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| O4 | C4 | C5 | C6 | 180.0° | 179.7° |
| O4 | C4 | C5 | H5 | 0.0° | 0.2° |
| C5 | C4 | O4 | HO4 | 0.1° | 90.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | C1 | 0.1° | 0.5° |
| C4 | C5 | C6 | H6 | 179.9° | 179.8° |
| C5 | C6 | C1 | H6 | 180.0° | 179.8° |
| C5 | C6 | C1 | I1 | 179.9° | 179.7° |
| H5 | C5 | C6 | C1 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| H6 | C6 | C1 | I1 | 0.1° | 0.0° |
