MQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| 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 | 1.45Å | |
| C2 | CM | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| O2 | H2 | sing | 0.97Å | 0.99Å | |
| CM | O6 | sing | 1.43Å | 1.44Å | |
| CM | HMC1 | sing | 1.09Å | 1.10Å | |
| CM | HMC2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| 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 | |
| O6 | H6 | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1C1 | 109.5° | 109.4° |
| C2 | C1 | H1C2 | 109.4° | 109.5° |
| C2 | C1 | H1C3 | 109.4° | 109.5° |
| C1 | C2 | O2 | 110.1° | 109.4° |
| C1 | C2 | CM | 111.6° | 109.4° |
| C1 | C2 | C3 | 112.4° | 109.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.4° |
| H1C1 | C1 | H1C3 | 109.5° | 109.4° |
| H1C2 | C1 | H1C3 | 109.5° | 109.5° |
| O2 | C2 | CM | 111.1° | 109.5° |
| O2 | C2 | C3 | 104.1° | 109.5° |
| C2 | O2 | H2 | 109.5° | 106.8° |
| CM | C2 | C3 | 107.3° | 109.5° |
| C2 | CM | O6 | 110.4° | 109.5° |
| C2 | CM | HMC1 | 109.2° | 109.5° |
| C2 | CM | HMC2 | 108.9° | 109.4° |
| C2 | C3 | C4 | 113.7° | 109.5° |
| C2 | C3 | H3C1 | 108.4° | 109.5° |
| C2 | C3 | H3C2 | 107.0° | 109.5° |
| O6 | CM | HMC1 | 109.2° | 109.5° |
| O6 | CM | HMC2 | 108.9° | 109.5° |
| CM | O6 | H6 | 109.5° | 106.8° |
| HMC1 | CM | HMC2 | 110.1° | 109.5° |
| C4 | C3 | H3C1 | 108.4° | 109.5° |
| C4 | C3 | H3C2 | 107.0° | 109.4° |
| C3 | C4 | O4 | 110.3° | 109.5° |
| C3 | C4 | C5 | 107.3° | 109.5° |
| C3 | C4 | H4 | 110.2° | 109.4° |
| H3C1 | C3 | H3C2 | 112.4° | 109.4° |
| O4 | C4 | C5 | 108.7° | 109.5° |
| O4 | C4 | H4 | 108.7° | 109.4° |
| C4 | O4 | HA | 109.5° | 106.7° |
| C5 | C4 | H4 | 111.7° | 109.4° |
| C4 | C5 | H5C1 | 109.5° | 109.5° |
| C4 | C5 | H5C2 | 109.5° | 109.5° |
| C4 | C5 | H5C3 | 109.5° | 109.5° |
| H5C1 | C5 | H5C2 | 109.4° | 109.4° |
| H5C1 | C5 | H5C3 | 109.5° | 109.4° |
| H5C2 | C5 | H5C3 | 109.5° | 109.6° |
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 | 119.9° | 120.1° |
| C1 | C2 | O2 | CM | 124.2° | 119.9° |
| C1 | C2 | O2 | C3 | 120.6° | 120.0° |
| C1 | C2 | CM | C3 | 123.5° | 120.0° |
| C1 | C2 | O2 | H2 | 156.5° | 180.0° |
| C1 | C2 | CM | O6 | 153.7° | 60.0° |
| C1 | C2 | CM | HMC1 | 33.5° | 60.0° |
| C1 | C2 | CM | HMC2 | 86.7° | 180.0° |
| C1 | C2 | C3 | C4 | 79.5° | 60.0° |
| C1 | C2 | C3 | H3C1 | 41.1° | 60.0° |
| C1 | C2 | C3 | H3C2 | 162.6° | 180.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 119.9° |
| H1C1 | C1 | C2 | O2 | 56.5° | 180.0° |
| H1C1 | C1 | C2 | CM | 179.6° | 60.0° |
| H1C1 | C1 | C2 | C3 | 59.0° | 60.0° |
| H1C2 | C1 | C2 | O2 | 176.5° | 60.0° |
| H1C2 | C1 | C2 | CM | 59.6° | 59.9° |
| H1C2 | C1 | C2 | C3 | 61.0° | 180.0° |
| H1C3 | C1 | C2 | O2 | 63.5° | 60.1° |
| H1C3 | C1 | C2 | CM | 60.4° | 180.0° |
| H1C3 | C1 | C2 | C3 | 179.1° | 59.9° |
| O2 | C2 | CM | C3 | 113.2° | 120.1° |
| O2 | C2 | CM | O6 | 30.4° | 60.0° |
| O2 | C2 | CM | HMC1 | 89.8° | 180.0° |
| O2 | C2 | CM | HMC2 | 149.9° | 60.0° |
| O2 | C2 | C3 | C4 | 161.4° | 60.0° |
| O2 | C2 | C3 | H3C1 | 78.0° | 180.0° |
| O2 | C2 | C3 | H3C2 | 43.4° | 60.0° |
| CM | C2 | O2 | H2 | 32.3° | 60.1° |
| C2 | CM | O6 | HMC1 | 120.2° | 120.0° |
| C2 | CM | O6 | HMC2 | 119.6° | 119.9° |
| C2 | CM | HMC1 | HMC2 | 119.6° | 119.9° |
| CM | C2 | C3 | C4 | 43.6° | 180.0° |
| CM | C2 | C3 | H3C1 | 164.2° | 60.0° |
| CM | C2 | C3 | H3C2 | 74.4° | 60.0° |
| C2 | CM | O6 | H6 | 16.6° | 180.0° |
| C3 | C2 | O2 | H2 | 82.9° | 60.0° |
| C3 | C2 | CM | O6 | 82.8° | 180.0° |
| C3 | C2 | CM | HMC1 | 157.0° | 60.0° |
| C3 | C2 | CM | HMC2 | 36.8° | 60.0° |
| C2 | C3 | C4 | H3C1 | 120.6° | 120.0° |
| C2 | C3 | C4 | H3C2 | 117.9° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 118.1° | 120.0° |
| C2 | C3 | C4 | O4 | 70.0° | 59.9° |
| C2 | C3 | C4 | C5 | 171.8° | 180.0° |
| C2 | C3 | C4 | H4 | 50.1° | 60.0° |
| O6 | CM | HMC1 | HMC2 | 119.6° | 120.0° |
| HMC1 | CM | O6 | H6 | 136.7° | 60.0° |
| HMC2 | CM | O6 | H6 | 103.0° | 60.0° |
| C4 | C3 | H3C1 | H3C2 | 118.1° | 119.9° |
| C3 | C4 | O4 | C5 | 117.3° | 120.1° |
| C3 | C4 | O4 | H4 | 120.9° | 120.0° |
| C3 | C4 | C5 | H4 | 120.8° | 120.0° |
| C3 | C4 | O4 | HA | 62.9° | 60.1° |
| C3 | C4 | C5 | H5C1 | 82.6° | 180.0° |
| C3 | C4 | C5 | H5C2 | 157.4° | 60.1° |
| C3 | C4 | C5 | H5C3 | 37.4° | 60.0° |
| H3C1 | C3 | C4 | O4 | 50.6° | 180.0° |
| H3C1 | C3 | C4 | C5 | 67.6° | 59.9° |
| H3C1 | C3 | C4 | H4 | 170.7° | 60.0° |
| H3C2 | C3 | C4 | O4 | 172.1° | 60.1° |
| H3C2 | C3 | C4 | C5 | 53.9° | 60.0° |
| H3C2 | C3 | C4 | H4 | 67.9° | 179.9° |
| O4 | C4 | C5 | H4 | 120.0° | 119.9° |
| O4 | C4 | C5 | H5C1 | 158.2° | 59.9° |
| O4 | C4 | C5 | H5C2 | 38.2° | 60.0° |
| O4 | C4 | C5 | H5C3 | 81.8° | 179.9° |
| C5 | C4 | O4 | HA | 54.5° | 60.0° |
| C4 | C5 | H5C1 | H5C2 | 120.0° | 120.0° |
| C4 | C5 | H5C1 | H5C3 | 120.0° | 120.0° |
| C4 | C5 | H5C2 | H5C3 | 120.0° | 120.0° |
| H4 | C4 | O4 | HA | 176.2° | 180.0° |
| H4 | C4 | C5 | H5C1 | 38.2° | 60.0° |
| H4 | C4 | C5 | H5C2 | 81.7° | 180.0° |
| H4 | C4 | C5 | H5C3 | 158.3° | 59.9° |
| H5C1 | C5 | H5C2 | H5C3 | 120.0° | 120.0° |
