DIU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O1 | doub | 1.22Å | 1.25Å | |
| C | O2 | sing | 1.35Å | 1.26Å | |
| C | C1 | sing | 1.47Å | 1.42Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | C2 | sing | 1.36Å | 1.38Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.40Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | I1 | sing | 2.09Å | 2.05Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | I2 | sing | 2.10Å | 2.05Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 119.0° | 120.0° |
| O1 | C | C1 | 120.3° | 120.0° |
| O2 | C | C1 | 120.7° | 120.0° |
| C | O2 | H2 | 119.0° | 120.0° |
| C | C1 | C2 | 121.0° | 120.2° |
| C | C1 | C6 | 119.9° | 120.2° |
| C2 | O3 | H3 | 120.9° | 106.8° |
| O3 | C2 | C1 | 120.9° | 120.1° |
| O3 | C2 | C3 | 119.3° | 120.2° |
| C2 | C1 | C6 | 119.1° | 119.6° |
| C1 | C2 | C3 | 119.8° | 119.7° |
| C1 | C6 | C5 | 120.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | I1 | 120.7° | 119.9° |
| C4 | C3 | I1 | 119.0° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.4° |
| C3 | C4 | H4 | 119.7° | 119.8° |
| C5 | C4 | H4 | 119.7° | 119.8° |
| C4 | C5 | C6 | 120.3° | 120.3° |
| C4 | C5 | I2 | 119.1° | 119.9° |
| C6 | C5 | I2 | 120.6° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | C1 | 179.9° | 179.9° |
| O1 | C | O2 | H2 | 180.0° | 0.0° |
| O1 | C | C1 | C2 | 30.3° | 0.4° |
| O1 | C | C1 | C6 | 150.3° | 180.0° |
| O2 | C | C1 | C2 | 149.6° | 179.7° |
| O2 | C | C1 | C6 | 29.8° | 0.1° |
| C1 | C | O2 | H2 | 0.1° | 180.0° |
| C | C1 | C2 | O3 | 0.5° | 0.3° |
| C | C1 | C2 | C6 | 179.5° | 179.7° |
| C | C1 | C2 | C3 | 179.8° | 179.8° |
| C | C1 | C6 | C5 | 179.8° | 180.0° |
| C | C1 | C6 | H6 | 0.2° | 0.1° |
| O3 | C2 | C1 | C3 | 179.7° | 179.4° |
| O3 | C2 | C1 | C6 | 180.0° | 180.0° |
| O3 | C2 | C3 | C4 | 180.0° | 180.0° |
| O3 | C2 | C3 | I1 | 0.8° | 0.3° |
| H3 | O3 | C2 | C1 | 180.0° | 90.6° |
| H3 | O3 | C2 | C3 | 0.3° | 90.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.6° |
| C1 | C2 | C3 | I1 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C2 | C1 | C6 | H6 | 179.6° | 179.7° |
| C6 | C1 | C2 | C3 | 0.3° | 0.6° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | I2 | 179.9° | 180.0° |
| C2 | C3 | C4 | I1 | 179.3° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 179.7° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C3 | C4 | C5 | I2 | 179.9° | 180.0° |
| I1 | C3 | C4 | C5 | 179.5° | 180.0° |
| I1 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | I2 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | I2 | 0.1° | 0.1° |
| I2 | C5 | C6 | H6 | 0.1° | 0.0° |
