B3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | I1 | sing | 2.10Å | 2.02Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | I2 | sing | 2.09Å | 2.07Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | I3 | sing | 2.10Å | 2.00Å | |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C | O1 | doub | 1.21Å | 1.25Å | |
| C | O2 | sing | 1.35Å | 1.26Å | |
| C | C1 | sing | 1.48Å | 1.40Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.8° | 119.8° |
| C3 | C2 | I1 | 119.7° | 120.1° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C2 | C3 | I2 | 121.7° | 119.9° |
| C1 | C2 | I1 | 120.4° | 120.1° |
| C2 | C1 | C6 | 119.0° | 119.7° |
| C2 | C1 | C | 122.2° | 120.2° |
| C4 | C3 | I2 | 118.8° | 119.9° |
| C3 | C4 | C5 | 119.5° | 120.4° |
| C3 | C4 | H4 | 120.6° | 119.9° |
| C6 | C5 | C4 | 121.7° | 120.2° |
| C6 | C5 | I3 | 118.0° | 119.8° |
| C5 | C6 | C1 | 120.5° | 119.8° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C4 | C5 | I3 | 120.4° | 120.0° |
| C5 | C4 | H4 | 119.9° | 119.8° |
| C1 | C6 | H6 | 119.8° | 120.1° |
| C6 | C1 | C | 118.8° | 120.1° |
| O1 | C | O2 | 119.8° | 119.9° |
| O1 | C | C1 | 120.5° | 120.0° |
| O2 | C | C1 | 119.7° | 120.1° |
| C | O2 | HO2 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | I1 | 179.6° | 179.5° |
| C2 | C3 | C4 | I2 | 179.5° | 179.8° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C1 | C6 | 0.4° | 0.5° |
| C3 | C2 | C1 | C | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.6° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.4° |
| C1 | C2 | C3 | I2 | 179.8° | 179.8° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | C | 179.9° | 179.8° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C2 | C1 | C | O1 | 72.0° | 0.2° |
| C2 | C1 | C | O2 | 108.8° | 179.8° |
| I1 | C2 | C3 | C4 | 179.0° | 180.0° |
| I1 | C2 | C3 | I2 | 0.5° | 0.2° |
| I1 | C2 | C1 | C6 | 179.2° | 180.0° |
| I1 | C2 | C1 | C | 0.7° | 0.2° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C3 | C4 | C5 | I3 | 179.1° | 180.0° |
| I2 | C3 | C4 | C5 | 179.9° | 180.0° |
| I2 | C3 | C4 | H4 | 0.0° | 0.1° |
| C6 | C5 | C4 | I3 | 179.3° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C5 | C6 | C1 | C | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| I3 | C5 | C6 | C1 | 178.9° | 180.0° |
| I3 | C5 | C6 | H6 | 1.1° | 0.0° |
| I3 | C5 | C4 | H4 | 0.8° | 0.1° |
| C6 | C1 | C | O1 | 107.9° | 180.0° |
| C6 | C1 | C | O2 | 71.3° | 0.0° |
| H6 | C6 | C1 | C | 0.1° | 0.0° |
| O1 | C | O2 | C1 | 179.2° | 180.0° |
| O1 | C | O2 | HO2 | 179.9° | 0.1° |
| C1 | C | O2 | HO2 | 0.7° | 180.0° |
