MRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C1 | H1C3 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C2 | CM | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| O2 | H2 | sing | 0.97Å | 0.99Å | |
| CM | HMC1 | sing | 1.09Å | 1.10Å | |
| CM | HMC2 | sing | 1.09Å | 1.10Å | |
| CM | HMC3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HA | sing | 0.97Å | 0.99Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C5 | H5C3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.5° | 109.4° |
| C2 | C1 | H1C3 | 109.5° | 109.4° |
| C1 | C2 | O2 | 106.7° | 109.5° |
| C1 | C2 | CM | 113.6° | 109.5° |
| C1 | C2 | C3 | 113.2° | 109.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.5° | 109.5° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| O2 | C2 | CM | 110.6° | 109.5° |
| O2 | C2 | C3 | 105.6° | 109.5° |
| C2 | O2 | H2 | 109.5° | 106.8° |
| CM | C2 | C3 | 106.9° | 109.5° |
| C2 | CM | HMC1 | 109.5° | 109.5° |
| C2 | CM | HMC2 | 109.5° | 109.5° |
| C2 | CM | HMC3 | 109.5° | 109.5° |
| C2 | C3 | C4 | 114.5° | 109.4° |
| C2 | C3 | H3C1 | 108.2° | 109.5° |
| C2 | C3 | H3C2 | 106.5° | 109.5° |
| HMC1 | CM | HMC2 | 109.5° | 109.4° |
| HMC1 | CM | HMC3 | 109.5° | 109.4° |
| HMC2 | CM | HMC3 | 109.5° | 109.5° |
| C4 | C3 | H3C1 | 108.2° | 109.5° |
| C4 | C3 | H3C2 | 106.5° | 109.5° |
| C3 | C4 | O4 | 114.3° | 109.5° |
| C3 | C4 | C5 | 108.7° | 109.5° |
| C3 | C4 | H4 | 105.3° | 109.5° |
| H3C1 | C3 | H3C2 | 113.1° | 109.5° |
| O4 | C4 | C5 | 104.7° | 109.4° |
| O4 | C4 | H4 | 109.2° | 109.5° |
| C4 | O4 | HA | 109.5° | 106.8° |
| C5 | C4 | H4 | 114.8° | 109.5° |
| C4 | C5 | H5C1 | 109.5° | 109.5° |
| C4 | C5 | H5C2 | 109.4° | 109.5° |
| C4 | C5 | H5C3 | 109.4° | 109.5° |
| H5C1 | C5 | H5C2 | 109.5° | 109.5° |
| H5C1 | C5 | H5C3 | 109.5° | 109.4° |
| H5C2 | C5 | H5C3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 119.9° |
| C1 | C2 | O2 | CM | 124.0° | 120.0° |
| C1 | C2 | O2 | C3 | 120.6° | 120.0° |
| C1 | C2 | CM | C3 | 125.6° | 120.0° |
| C1 | C2 | O2 | H2 | 174.4° | 60.0° |
| C1 | C2 | CM | HMC1 | 61.8° | 60.0° |
| C1 | C2 | CM | HMC2 | 178.1° | 180.0° |
| C1 | C2 | CM | HMC3 | 58.2° | 59.9° |
| C1 | C2 | C3 | C4 | 52.4° | 180.0° |
| C1 | C2 | C3 | H3C1 | 68.4° | 60.0° |
| C1 | C2 | C3 | H3C2 | 169.8° | 60.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.1° |
| H1C1 | C1 | C2 | O2 | 164.2° | 60.0° |
| H1C1 | C1 | C2 | CM | 73.7° | 60.0° |
| H1C1 | C1 | C2 | C3 | 48.5° | 180.0° |
| H1C2 | C1 | C2 | O2 | 75.8° | 60.0° |
| H1C2 | C1 | C2 | CM | 46.3° | 179.9° |
| H1C2 | C1 | C2 | C3 | 168.5° | 60.0° |
| H1C3 | C1 | C2 | O2 | 44.2° | 180.0° |
| H1C3 | C1 | C2 | CM | 166.3° | 60.0° |
| H1C3 | C1 | C2 | C3 | 71.5° | 60.0° |
| O2 | C2 | CM | C3 | 114.5° | 120.0° |
| O2 | C2 | CM | HMC1 | 178.2° | 180.0° |
| O2 | C2 | CM | HMC2 | 58.2° | 60.0° |
| O2 | C2 | CM | HMC3 | 61.8° | 60.1° |
| O2 | C2 | C3 | C4 | 168.7° | 60.0° |
| O2 | C2 | C3 | H3C1 | 47.9° | 60.0° |
| O2 | C2 | C3 | H3C2 | 73.9° | 180.0° |
| CM | C2 | O2 | H2 | 50.4° | 179.9° |
| C2 | CM | HMC1 | HMC2 | 120.0° | 120.0° |
| C2 | CM | HMC1 | HMC3 | 120.0° | 120.0° |
| C2 | CM | HMC2 | HMC3 | 120.0° | 120.0° |
| CM | C2 | C3 | C4 | 73.5° | 60.0° |
| CM | C2 | C3 | H3C1 | 165.7° | 180.0° |
| CM | C2 | C3 | H3C2 | 43.9° | 60.0° |
| C3 | C2 | O2 | H2 | 65.0° | 59.9° |
| C3 | C2 | CM | HMC1 | 63.8° | 60.0° |
| C3 | C2 | CM | HMC2 | 56.3° | 60.0° |
| C3 | C2 | CM | HMC3 | 176.2° | 179.9° |
| C2 | C3 | C4 | H3C1 | 120.8° | 120.0° |
| C2 | C3 | C4 | H3C2 | 117.4° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C2 | C3 | C4 | O4 | 71.6° | 60.0° |
| C2 | C3 | C4 | C5 | 171.8° | 180.0° |
| C2 | C3 | C4 | H4 | 48.3° | 60.0° |
| HMC1 | CM | HMC2 | HMC3 | 120.0° | 119.9° |
| C4 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C3 | C4 | O4 | C5 | 118.8° | 120.0° |
| C3 | C4 | O4 | H4 | 117.7° | 120.0° |
| C3 | C4 | C5 | H4 | 117.6° | 120.0° |
| C3 | C4 | O4 | HA | 177.9° | 60.0° |
| C3 | C4 | C5 | H5C1 | 176.1° | 180.0° |
| C3 | C4 | C5 | H5C2 | 56.1° | 59.9° |
| C3 | C4 | C5 | H5C3 | 63.9° | 60.0° |
| H3C1 | C3 | C4 | O4 | 167.7° | 60.0° |
| H3C1 | C3 | C4 | C5 | 51.1° | 60.0° |
| H3C1 | C3 | C4 | H4 | 72.4° | 180.0° |
| H3C2 | C3 | C4 | O4 | 45.8° | 180.0° |
| H3C2 | C3 | C4 | C5 | 70.7° | 60.0° |
| H3C2 | C3 | C4 | H4 | 165.7° | 60.0° |
| O4 | C4 | C5 | H4 | 119.8° | 120.0° |
| O4 | C4 | C5 | H5C1 | 61.3° | 59.9° |
| O4 | C4 | C5 | H5C2 | 178.7° | 180.0° |
| O4 | C4 | C5 | H5C3 | 58.7° | 60.0° |
| C5 | C4 | O4 | HA | 63.3° | 60.0° |
| C4 | C5 | H5C1 | H5C2 | 120.0° | 120.1° |
| C4 | C5 | H5C1 | H5C3 | 120.0° | 120.0° |
| C4 | C5 | H5C2 | H5C3 | 119.9° | 119.9° |
| H4 | C4 | O4 | HA | 60.1° | 180.0° |
| H4 | C4 | C5 | H5C1 | 58.5° | 60.0° |
| H4 | C4 | C5 | H5C2 | 61.5° | 60.1° |
| H4 | C4 | C5 | H5C3 | 178.5° | 180.0° |
| H5C1 | C5 | H5C2 | H5C3 | 120.1° | 120.0° |
