PD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | C41 | doub | 1.21Å | 1.26Å | |
| C41 | O41 | sing | 1.35Å | 1.25Å | |
| C41 | C4 | sing | 1.48Å | 1.51Å | |
| O41 | H41 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C21 | sing | 1.48Å | 1.51Å | |
| C21 | O21 | doub | 1.21Å | 1.26Å | |
| C21 | O22 | sing | 1.35Å | 1.25Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O42 | C41 | O41 | 121.9° | 120.0° |
| O42 | C41 | C4 | 120.0° | 120.0° |
| O41 | C41 | C4 | 118.1° | 120.0° |
| C41 | O41 | H41 | 109.5° | 120.0° |
| C41 | C4 | C5 | 119.9° | 120.9° |
| C41 | C4 | C3 | 121.5° | 120.9° |
| C5 | C4 | C3 | 118.6° | 118.2° |
| C4 | C5 | C6 | 120.1° | 119.2° |
| C4 | C5 | H5 | 120.0° | 120.4° |
| C4 | C3 | C2 | 119.0° | 118.9° |
| C4 | C3 | H3 | 120.5° | 120.6° |
| C6 | C5 | H5 | 119.9° | 120.5° |
| C5 | C6 | N1 | 120.1° | 121.1° |
| C5 | C6 | H6 | 120.0° | 119.5° |
| N1 | C6 | H6 | 119.9° | 119.4° |
| C6 | N1 | C2 | 121.8° | 122.0° |
| C2 | C3 | H3 | 120.5° | 120.5° |
| C3 | C2 | N1 | 120.4° | 120.7° |
| C3 | C2 | C21 | 121.2° | 119.6° |
| N1 | C2 | C21 | 118.4° | 119.7° |
| C2 | C21 | O21 | 119.3° | 120.0° |
| C2 | C21 | O22 | 117.8° | 120.0° |
| O21 | C21 | O22 | 122.8° | 120.0° |
| C21 | O22 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C41 | O41 | C4 | 178.9° | 180.0° |
| O42 | C41 | O41 | H41 | 0.0° | 0.0° |
| O42 | C41 | C4 | C5 | 157.8° | 180.0° |
| O42 | C41 | C4 | C3 | 23.3° | 0.2° |
| O41 | C41 | C4 | C5 | 23.3° | 0.0° |
| O41 | C41 | C4 | C3 | 155.7° | 179.7° |
| C4 | C41 | O41 | H41 | 178.9° | 180.0° |
| C41 | C4 | C5 | C3 | 179.0° | 179.8° |
| C41 | C4 | C5 | C6 | 179.0° | 180.0° |
| C41 | C4 | C5 | H5 | 1.0° | 0.0° |
| C41 | C4 | C3 | C2 | 180.0° | 179.7° |
| C41 | C4 | C3 | H3 | 0.0° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 1.0° | 0.5° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C4 | C3 | C2 | N1 | 1.5° | 0.6° |
| C4 | C3 | C2 | C21 | 179.9° | 179.7° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| H5 | C5 | C6 | N1 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| C6 | N1 | C2 | C3 | 1.0° | 0.3° |
| C6 | N1 | C2 | C21 | 179.5° | 180.0° |
| H6 | C6 | N1 | C2 | 180.0° | 180.0° |
| C3 | C2 | N1 | C21 | 178.5° | 179.8° |
| C3 | C2 | C21 | O21 | 1.7° | 0.2° |
| C3 | C2 | C21 | O22 | 178.5° | 179.7° |
| H3 | C3 | C2 | N1 | 178.5° | 180.0° |
| H3 | C3 | C2 | C21 | 0.1° | 0.2° |
| N1 | C2 | C21 | O21 | 176.8° | 180.0° |
| N1 | C2 | C21 | O22 | 3.1° | 0.0° |
| C2 | C21 | O21 | O22 | 179.9° | 180.0° |
| C2 | C21 | O22 | H22 | 179.8° | 180.0° |
| O21 | C21 | O22 | H22 | 0.0° | 0.0° |
