P3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | sing | 1.36Å | 1.35Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C1 | trip | 1.14Å | 1.16Å | |
| C1 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C6 | 116.5° | 120.2° |
| O2 | C7 | C2 | 122.8° | 120.1° |
| C7 | O2 | H5 | 109.5° | 114.0° |
| O1 | C6 | C7 | 118.0° | 119.9° |
| O1 | C6 | C5 | 122.6° | 120.0° |
| C6 | O1 | H4 | 109.5° | 114.0° |
| C6 | C7 | C2 | 120.7° | 119.7° |
| C7 | C6 | C5 | 119.4° | 120.0° |
| C7 | C2 | C1 | 120.4° | 120.2° |
| C7 | C2 | C3 | 118.9° | 119.6° |
| C6 | C5 | C4 | 120.0° | 120.3° |
| C6 | C5 | H2 | 120.0° | 119.8° |
| N1 | C1 | C2 | 176.6° | 180.0° |
| C1 | C2 | C3 | 120.6° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.4° |
| C5 | C4 | H1 | 119.5° | 119.8° |
| C4 | C5 | H2 | 120.0° | 119.9° |
| C3 | C4 | H1 | 119.5° | 119.8° |
| C4 | C3 | H3 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | O1 | 1.3° | 0.1° |
| O2 | C7 | C6 | C2 | 179.8° | 179.9° |
| O2 | C7 | C6 | C5 | 179.5° | 179.9° |
| O2 | C7 | C2 | C1 | 2.0° | 0.1° |
| O2 | C7 | C2 | C3 | 179.3° | 179.8° |
| O1 | C6 | C7 | C5 | 179.2° | 180.0° |
| O1 | C6 | C7 | C2 | 178.9° | 180.0° |
| O1 | C6 | C5 | C4 | 179.7° | 180.0° |
| O1 | C6 | C5 | H2 | 0.3° | 0.0° |
| C6 | C7 | C2 | C1 | 177.8° | 179.9° |
| C6 | C7 | C2 | C3 | 0.4° | 0.3° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C7 | C6 | C5 | H2 | 178.9° | 180.0° |
| C7 | C6 | O1 | H4 | 180.0° | 90.0° |
| C6 | C7 | O2 | H5 | 180.0° | 90.1° |
| C2 | C7 | C6 | C5 | 0.3° | 0.1° |
| C7 | C2 | C1 | N1 | 16.8° | 17.4° |
| C7 | C2 | C1 | C3 | 177.3° | 179.7° |
| C7 | C2 | C3 | C4 | 0.8° | 0.6° |
| C7 | C2 | C3 | H3 | 179.2° | 179.7° |
| C2 | C7 | O2 | H5 | 0.3° | 90.1° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.4° | 0.2° |
| C6 | C5 | C4 | H1 | 177.6° | 180.0° |
| C5 | C6 | O1 | H4 | 0.8° | 89.9° |
| N1 | C1 | C2 | C3 | 165.9° | 162.3° |
| C1 | C2 | C3 | C4 | 176.5° | 179.7° |
| C1 | C2 | C3 | H3 | 3.4° | 0.0° |
| C2 | C3 | C4 | C5 | 2.2° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | H1 | 177.8° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 177.8° | 179.7° |
| C3 | C4 | C5 | H2 | 177.7° | 179.7° |
| H1 | C4 | C5 | H2 | 2.3° | 0.0° |
| H1 | C4 | C3 | H3 | 2.2° | 0.0° |
