PDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C8 | sing | 1.48Å | 1.40Å | |
| C7 | O1 | doub | 1.21Å | 1.33Å | |
| C7 | O2 | sing | 1.35Å | 1.36Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | O3 | doub | 1.21Å | 1.36Å | |
| C8 | O4 | sing | 1.35Å | 1.32Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.5° | 121.6° |
| N1 | C2 | C3 | 120.5° | 120.7° |
| N1 | C2 | C7 | 117.6° | 119.7° |
| N1 | C6 | C5 | 119.1° | 120.7° |
| N1 | C6 | C8 | 117.8° | 119.7° |
| C3 | C2 | C7 | 122.0° | 119.6° |
| C2 | C3 | C4 | 120.0° | 119.3° |
| C2 | C3 | H3 | 119.8° | 120.4° |
| C2 | C7 | O1 | 119.2° | 120.1° |
| C2 | C7 | O2 | 121.5° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.4° |
| C3 | C4 | C5 | 119.8° | 118.5° |
| C3 | C4 | H4 | 119.8° | 120.7° |
| C5 | C4 | H4 | 120.4° | 120.7° |
| C4 | C5 | C6 | 120.2° | 119.3° |
| C4 | C5 | H5 | 119.8° | 120.4° |
| C6 | C5 | H5 | 120.1° | 120.4° |
| C5 | C6 | C8 | 123.1° | 119.6° |
| C6 | C8 | O3 | 121.0° | 120.1° |
| C6 | C8 | O4 | 120.0° | 120.0° |
| O1 | C7 | O2 | 119.2° | 120.0° |
| C7 | O2 | HO2 | 121.4° | 120.0° |
| O3 | C8 | O4 | 118.6° | 120.0° |
| C8 | O4 | HO4 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C7 | 178.2° | 179.8° |
| N1 | C2 | C3 | C4 | 0.7° | 0.2° |
| N1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C2 | N1 | C6 | C5 | 1.6° | 0.4° |
| C2 | N1 | C6 | C8 | 178.0° | 179.8° |
| N1 | C2 | C7 | O1 | 172.3° | 179.8° |
| N1 | C2 | C7 | O2 | 3.2° | 0.2° |
| C6 | N1 | C2 | C3 | 2.0° | 0.4° |
| C6 | N1 | C2 | C7 | 176.2° | 179.8° |
| N1 | C6 | C5 | C4 | 0.1° | 0.2° |
| N1 | C6 | C5 | C8 | 179.6° | 179.8° |
| N1 | C6 | C5 | H5 | 179.9° | 179.8° |
| N1 | C6 | C8 | O3 | 165.9° | 179.8° |
| N1 | C6 | C8 | O4 | 7.6° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C2 | C7 | O1 | 5.9° | 0.0° |
| C3 | C2 | C7 | O2 | 178.6° | 180.0° |
| C7 | C2 | C3 | C4 | 177.4° | 180.0° |
| C7 | C2 | C3 | H3 | 2.5° | 0.1° |
| C2 | C7 | O1 | O2 | 175.5° | 180.0° |
| C2 | C7 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C3 | C4 | C5 | H5 | 178.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.0° | 179.9° |
| H3 | C3 | C4 | H4 | 1.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C8 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 178.7° | 180.0° |
| H4 | C4 | C5 | H5 | 1.4° | 0.0° |
| C5 | C6 | C8 | O3 | 13.7° | 0.0° |
| C5 | C6 | C8 | O4 | 172.8° | 180.0° |
| H5 | C5 | C6 | C8 | 0.3° | 0.0° |
| C6 | C8 | O3 | O4 | 173.6° | 180.0° |
| C6 | C8 | O4 | HO4 | 179.9° | 180.0° |
| O1 | C7 | O2 | HO2 | 4.5° | 0.0° |
| O3 | C8 | O4 | HO4 | 6.3° | 0.0° |
