MLI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.51Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | O6 | doub | 1.22Å | 1.27Å | |
| C2 | O7 | sing | 1.22Å | 1.26Å | |
| C3 | O8 | doub | 1.22Å | 1.27Å | |
| C3 | O9 | sing | 1.22Å | 1.22Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 114.8° | 109.5° |
| C2 | C1 | H11 | 110.3° | 109.5° |
| C2 | C1 | H12 | 110.3° | 109.5° |
| C1 | C2 | O6 | 126.5° | 120.1° |
| C1 | C2 | O7 | 114.3° | 120.0° |
| C3 | C1 | H11 | 110.3° | 109.4° |
| C3 | C1 | H12 | 110.3° | 109.5° |
| C1 | C3 | O8 | 115.7° | 120.1° |
| C1 | C3 | O9 | 110.5° | 120.0° |
| H11 | C1 | H12 | 99.9° | 109.5° |
| O6 | C2 | O7 | 119.2° | 119.9° |
| O8 | C3 | O9 | 133.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H11 | 125.3° | 120.0° |
| C2 | C1 | C3 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 116.1° | 120.0° |
| C1 | C2 | O6 | O7 | 179.8° | 179.7° |
| C2 | C1 | C3 | O8 | 129.1° | 0.1° |
| C2 | C1 | C3 | O9 | 57.4° | 180.0° |
| C3 | C1 | H11 | H12 | 116.1° | 120.0° |
| C3 | C1 | C2 | O6 | 59.3° | 0.0° |
| C3 | C1 | C2 | O7 | 120.5° | 179.7° |
| C1 | C3 | O8 | O9 | 171.5° | 179.9° |
| H11 | C1 | C2 | O6 | 65.9° | 120.0° |
| H11 | C1 | C2 | O7 | 114.2° | 60.3° |
| H11 | C1 | C3 | O8 | 3.9° | 120.0° |
| H11 | C1 | C3 | O9 | 177.3° | 60.0° |
| H12 | C1 | C2 | O6 | 175.4° | 120.0° |
| H12 | C1 | C2 | O7 | 4.8° | 59.7° |
| H12 | C1 | C3 | O8 | 105.6° | 120.0° |
| H12 | C1 | C3 | O9 | 67.9° | 60.0° |
