MIE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.49Å | 1.39Å | |
| C12 | C25 | sing | 1.51Å | 1.53Å | |
| C13 | O1 | doub | 1.21Å | 1.32Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C25 | 127.1° | 120.0° |
| C12 | C13 | O1 | 106.5° | 120.0° |
| C12 | C13 | H3 | 126.7° | 120.0° |
| C13 | C12 | O2 | 107.2° | 120.0° |
| C12 | C25 | H5 | 109.5° | 109.5° |
| C12 | C25 | H6 | 109.5° | 109.5° |
| C12 | C25 | H7 | 109.5° | 109.5° |
| C25 | C12 | O2 | 125.7° | 120.0° |
| O1 | C13 | H3 | 126.8° | 120.0° |
| H5 | C25 | H6 | 109.4° | 109.4° |
| H5 | C25 | H7 | 109.5° | 109.5° |
| H6 | C25 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C25 | O2 | 177.8° | 179.8° |
| C12 | C13 | O1 | H3 | 180.0° | 180.0° |
| C13 | C12 | C25 | H5 | 177.8° | 179.7° |
| C13 | C12 | C25 | H6 | 62.2° | 60.3° |
| C13 | C12 | C25 | H7 | 57.8° | 59.7° |
| C25 | C12 | C13 | O1 | 177.5° | 180.0° |
| C25 | C12 | C13 | H3 | 2.5° | 0.0° |
| C12 | C25 | H5 | H6 | 120.0° | 120.1° |
| C12 | C25 | H5 | H7 | 120.0° | 120.0° |
| C12 | C25 | H6 | H7 | 120.0° | 120.0° |
| O1 | C13 | C12 | O2 | 0.6° | 0.3° |
| H3 | C13 | C12 | O2 | 179.3° | 179.8° |
| H5 | C25 | H6 | H7 | 120.0° | 119.9° |
| H5 | C25 | C12 | O2 | 0.0° | 0.0° |
| H6 | C25 | C12 | O2 | 120.0° | 120.0° |
| H7 | C25 | C12 | O2 | 120.0° | 120.0° |
