OPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N1 | sing | 1.22Å | 1.39Å | |
| N1 | O2 | doub | 1.22Å | 1.38Å | |
| N1 | C1 | sing | 1.48Å | 1.40Å | |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | OH | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| OH | HH | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | O2 | 119.4° | 120.0° |
| O3 | N1 | C1 | 120.3° | 120.0° |
| O2 | N1 | C1 | 120.3° | 120.0° |
| N1 | C1 | C2 | 121.1° | 120.0° |
| N1 | C1 | C6 | 118.5° | 120.0° |
| C2 | C1 | C6 | 120.4° | 119.9° |
| C1 | C2 | OH | 120.3° | 120.0° |
| C1 | C2 | C3 | 118.4° | 119.9° |
| C1 | C6 | C5 | 120.8° | 120.1° |
| C1 | C6 | H6 | 119.6° | 120.0° |
| OH | C2 | C3 | 121.3° | 120.1° |
| C2 | OH | HH | 109.5° | 114.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C2 | C3 | H3 | 119.3° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.1° |
| C5 | C6 | H6 | 119.7° | 119.9° |
| C6 | C5 | H5 | 120.3° | 119.9° |
| C5 | C4 | C3 | 119.8° | 120.1° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | O2 | C1 | 179.0° | 179.8° |
| O3 | N1 | C1 | C2 | 151.7° | 180.0° |
| O3 | N1 | C1 | C6 | 29.6° | 0.3° |
| O2 | N1 | C1 | C2 | 29.3° | 0.2° |
| O2 | N1 | C1 | C6 | 149.3° | 179.5° |
| N1 | C1 | C2 | C6 | 178.6° | 179.7° |
| N1 | C1 | C2 | OH | 1.6° | 0.1° |
| N1 | C1 | C2 | C3 | 179.8° | 180.0° |
| N1 | C1 | C6 | C5 | 179.8° | 180.0° |
| N1 | C1 | C6 | H6 | 0.2° | 0.1° |
| C1 | C2 | OH | C3 | 178.2° | 180.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.3° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C2 | C1 | C6 | H6 | 178.5° | 179.7° |
| C1 | C2 | OH | HH | 14.4° | 90.1° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C6 | C1 | C2 | OH | 179.8° | 179.7° |
| C6 | C1 | C2 | C3 | 1.5° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| OH | C2 | C3 | C4 | 179.1° | 180.0° |
| OH | C2 | C3 | H3 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | OH | HH | 167.4° | 90.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 179.7° |
| C3 | C4 | C5 | H5 | 179.9° | 179.8° |
| H6 | C6 | C5 | H5 | 0.7° | 0.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
