Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1I | C2I | sing | 1.51Å | 1.52Å | |
| C1I | O1I | doub | 1.21Å | 1.24Å | |
| C1I | O3I | sing | 1.34Å | 2.42Å | |
| C2I | C3I | sing | 1.51Å | 1.53Å | |
| C2I | H2I1 | sing | 1.09Å | 1.11Å | |
| C2I | H2I2 | sing | 1.09Å | 1.11Å | |
| C3I | C4I | sing | 1.51Å | 1.53Å | |
| C3I | O2I | doub | 1.21Å | 1.43Å | |
| C4I | H4I1 | sing | 1.09Å | 1.12Å | |
| C4I | H4I2 | sing | 1.09Å | 1.11Å | |
| C4I | H4I3 | sing | 1.09Å | 1.12Å | |
| O3I | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2I | C1I | O1I | 120.3° | 120.1° |
| C2I | C1I | O3I | 127.0° | 119.9° |
| C1I | C2I | C3I | 112.5° | 109.4° |
| C1I | C2I | H2I1 | 111.1° | 109.5° |
| C1I | C2I | H2I2 | 111.1° | 109.5° |
| O1I | C1I | O3I | 111.6° | 120.0° |
| C1I | O3I | HO3 | 127.0° | 120.0° |
| C3I | C2I | H2I1 | 111.1° | 109.5° |
| C3I | C2I | H2I2 | 111.1° | 109.5° |
| C2I | C3I | C4I | 110.8° | 120.0° |
| C2I | C3I | O2I | 109.6° | 120.0° |
| H2I1 | C2I | H2I2 | 99.3° | 109.5° |
| C4I | C3I | O2I | 109.5° | 120.0° |
| C3I | C4I | H4I1 | 110.8° | 109.5° |
| C3I | C4I | H4I2 | 111.7° | 109.5° |
| C3I | C4I | H4I3 | 111.7° | 109.5° |
| H4I1 | C4I | H4I2 | 111.7° | 109.5° |
| H4I1 | C4I | H4I3 | 111.6° | 109.5° |
| H4I2 | C4I | H4I3 | 98.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2I | C1I | O1I | O3I | 168.8° | 180.0° |
| C1I | C2I | C3I | H2I1 | 125.2° | 120.0° |
| C1I | C2I | C3I | H2I2 | 125.3° | 120.0° |
| C1I | C2I | H2I1 | H2I2 | 117.0° | 120.0° |
| C1I | C2I | C3I | C4I | 61.2° | 180.0° |
| C1I | C2I | C3I | O2I | 59.7° | 0.0° |
| C2I | C1I | O3I | HO3 | 180.0° | 180.0° |
| O1I | C1I | C2I | C3I | 10.9° | 0.0° |
| O1I | C1I | C2I | H2I1 | 114.4° | 120.0° |
| O1I | C1I | C2I | H2I2 | 136.1° | 120.0° |
| O1I | C1I | O3I | HO3 | 12.1° | 0.0° |
| O3I | C1I | C2I | C3I | 156.1° | 180.0° |
| O3I | C1I | C2I | H2I1 | 78.7° | 60.0° |
| O3I | C1I | C2I | H2I2 | 30.8° | 60.0° |
| C3I | C2I | H2I1 | H2I2 | 117.0° | 120.0° |
| C2I | C3I | C4I | O2I | 121.1° | 180.0° |
| C2I | C3I | C4I | H4I1 | 179.9° | 180.0° |
| C2I | C3I | C4I | H4I2 | 54.7° | 60.0° |
| C2I | C3I | C4I | H4I3 | 54.8° | 60.0° |
| H2I1 | C2I | C3I | C4I | 173.6° | 60.0° |
| H2I1 | C2I | C3I | O2I | 65.5° | 120.0° |
| H2I2 | C2I | C3I | C4I | 64.1° | 60.0° |
| H2I2 | C2I | C3I | O2I | 175.0° | 120.0° |
| C3I | C4I | H4I1 | H4I2 | 125.3° | 120.0° |
| C3I | C4I | H4I1 | H4I3 | 125.2° | 120.0° |
| C3I | C4I | H4I2 | H4I3 | 117.6° | 120.0° |
| O2I | C3I | C4I | H4I1 | 58.9° | 0.0° |
| O2I | C3I | C4I | H4I2 | 175.8° | 120.0° |
| O2I | C3I | C4I | H4I3 | 66.3° | 120.0° |
| H4I1 | C4I | H4I2 | H4I3 | 117.6° | 119.9° |
