M3P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.70Å | |
| C1 | C6 | doub | 1.36Å | 1.30Å | |
| C1 | O1 | sing | 1.35Å | 1.40Å | |
| C2 | O2 | sing | 1.35Å | 1.42Å | |
| C2 | O3 | doub | 1.22Å | 1.21Å | |
| C3 | C4 | sing | 1.41Å | 1.72Å | |
| C3 | C | sing | 1.51Å | 1.54Å | |
| C3 | O4 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | doub | 1.36Å | 1.28Å | |
| C5 | C6 | sing | 1.41Å | 1.72Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 131.3° | 120.0° |
| C2 | C1 | O1 | 110.7° | 120.0° |
| C1 | C2 | O2 | 116.7° | 120.0° |
| C1 | C2 | O3 | 122.6° | 120.0° |
| C6 | C1 | O1 | 118.0° | 120.0° |
| C1 | C6 | C5 | 126.6° | 120.0° |
| C1 | C6 | H6 | 116.7° | 120.1° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O2 | C2 | O3 | 120.7° | 119.9° |
| C2 | O2 | HO2 | 109.5° | 117.0° |
| C4 | C3 | C | 119.3° | 120.0° |
| C4 | C3 | O4 | 119.5° | 120.0° |
| C3 | C4 | C5 | 116.6° | 120.0° |
| C3 | C4 | H4 | 121.7° | 120.0° |
| C | C3 | O4 | 121.2° | 120.0° |
| C3 | C | H | 109.5° | 109.5° |
| C3 | C | HA | 109.5° | 109.5° |
| C3 | C | HB | 109.4° | 109.5° |
| C4 | C5 | C6 | 114.7° | 120.0° |
| C5 | C4 | H4 | 121.7° | 120.0° |
| C4 | C5 | H5 | 122.6° | 120.0° |
| C6 | C5 | H5 | 122.7° | 120.0° |
| C5 | C6 | H6 | 116.7° | 119.9° |
| H | C | HA | 109.5° | 109.5° |
| H | C | HB | 109.5° | 109.5° |
| HA | C | HB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.1° | 179.8° |
| C1 | C2 | O2 | O3 | 178.6° | 179.9° |
| C2 | C1 | C6 | C5 | 1.7° | 8.6° |
| C2 | C1 | C6 | H6 | 178.3° | 171.4° |
| C2 | C1 | O1 | HO1 | 130.1° | 180.0° |
| C1 | C2 | O2 | HO2 | 178.6° | 180.0° |
| C6 | C1 | C2 | O2 | 179.1° | 173.2° |
| C6 | C1 | C2 | O3 | 0.5° | 6.9° |
| C1 | C6 | C5 | C4 | 94.3° | 174.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 85.7° | 5.9° |
| C6 | C1 | O1 | HO1 | 50.6° | 0.2° |
| O1 | C1 | C2 | O2 | 0.0° | 7.0° |
| O1 | C1 | C2 | O3 | 178.6° | 172.9° |
| O1 | C1 | C6 | C5 | 179.2° | 171.6° |
| O1 | C1 | C6 | H6 | 0.8° | 8.4° |
| O3 | C2 | O2 | HO2 | 0.0° | 0.1° |
| C4 | C3 | C | O4 | 178.1° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 178.5° | 180.0° |
| C3 | C4 | C5 | H5 | 1.5° | 0.1° |
| C4 | C3 | C | H | 160.6° | 0.0° |
| C4 | C3 | C | HA | 40.6° | 120.0° |
| C4 | C3 | C | HB | 79.4° | 120.0° |
| C | C3 | C4 | C5 | 69.8° | 180.0° |
| C | C3 | C4 | H4 | 110.2° | 0.0° |
| C3 | C | H | HA | 120.0° | 120.0° |
| C3 | C | H | HB | 120.0° | 120.0° |
| C3 | C | HA | HB | 120.0° | 120.0° |
| O4 | C3 | C4 | C5 | 112.1° | 0.1° |
| O4 | C3 | C4 | H4 | 68.0° | 180.0° |
| O4 | C3 | C | H | 17.6° | 180.0° |
| O4 | C3 | C | HA | 137.6° | 60.0° |
| O4 | C3 | C | HB | 102.4° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 85.7° | 5.8° |
| C6 | C5 | C4 | H4 | 1.5° | 0.0° |
| H4 | C4 | C5 | H5 | 178.5° | 179.9° |
| H5 | C5 | C6 | H6 | 94.3° | 174.1° |
| H | C | HA | HB | 120.0° | 120.0° |
