PPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.35Å | 1.24Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.45Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.38Å | |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| N7 | N8 | doub | 1.23Å | 1.29Å | |
| N8 | C9 | sing | 1.47Å | 1.38Å | |
| C9 | C4 | sing | 1.51Å | 1.37Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.12Å | |
| C4 | N3 | sing | 1.31Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.42Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O6 | HO6 | 126.9° | 106.8° |
| O6 | C6 | C5 | 126.9° | 120.7° |
| O6 | C6 | N1 | 120.2° | 120.7° |
| C5 | C6 | N1 | 112.9° | 118.6° |
| C6 | C5 | N7 | 130.5° | 133.7° |
| C6 | C5 | C4 | 118.9° | 117.4° |
| C6 | N1 | C2 | 124.9° | 121.3° |
| N7 | C5 | C4 | 110.6° | 108.9° |
| C5 | N7 | N8 | 105.1° | 114.8° |
| C5 | C4 | C9 | 104.3° | 103.9° |
| C5 | C4 | N3 | 128.5° | 120.2° |
| N7 | N8 | C9 | 113.1° | 109.2° |
| N8 | C9 | C4 | 106.9° | 103.2° |
| N8 | C9 | HC91 | 113.2° | 110.6° |
| N8 | C9 | HC92 | 113.2° | 110.7° |
| C4 | C9 | HC91 | 113.2° | 110.6° |
| C4 | C9 | HC92 | 113.2° | 110.7° |
| C9 | C4 | N3 | 127.2° | 135.9° |
| HC91 | C9 | HC92 | 97.2° | 110.7° |
| C4 | N3 | C2 | 113.1° | 120.5° |
| N3 | C2 | N1 | 121.8° | 122.0° |
| N3 | C2 | HC2 | 117.6° | 119.0° |
| N1 | C2 | HC2 | 120.6° | 119.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | N1 | 179.9° | 179.6° |
| O6 | C6 | C5 | N7 | 0.0° | 0.8° |
| O6 | C6 | C5 | C4 | 179.4° | 179.9° |
| O6 | C6 | N1 | C2 | 179.6° | 179.9° |
| HO6 | O6 | C6 | C5 | 180.0° | 90.3° |
| HO6 | O6 | C6 | N1 | 0.1° | 90.0° |
| C6 | C5 | N7 | C4 | 179.4° | 179.1° |
| C6 | C5 | N7 | N8 | 179.6° | 179.5° |
| C6 | C5 | C4 | C9 | 179.6° | 179.7° |
| C6 | C5 | C4 | N3 | 0.5° | 0.5° |
| C5 | C6 | N1 | C2 | 0.3° | 0.2° |
| N1 | C6 | C5 | N7 | 179.8° | 179.6° |
| N1 | C6 | C5 | C4 | 0.4° | 0.5° |
| C6 | N1 | C2 | N3 | 0.1° | 0.1° |
| C6 | N1 | C2 | HC2 | 179.9° | 180.0° |
| C5 | N7 | N8 | C9 | 0.2° | 0.2° |
| N7 | C5 | C4 | C9 | 0.1° | 0.4° |
| N7 | C5 | C4 | N3 | 180.0° | 179.8° |
| C4 | C5 | N7 | N8 | 0.2° | 0.4° |
| C5 | C4 | C9 | N8 | 0.0° | 0.3° |
| C5 | C4 | C9 | N3 | 179.9° | 179.8° |
| C5 | C4 | C9 | HC91 | 125.3° | 118.6° |
| C5 | C4 | C9 | HC92 | 125.3° | 118.2° |
| C5 | C4 | N3 | C2 | 0.3° | 0.2° |
| N7 | N8 | C9 | C4 | 0.1° | 0.0° |
| N7 | N8 | C9 | HC91 | 125.4° | 118.4° |
| N7 | N8 | C9 | HC92 | 125.2° | 118.4° |
| N8 | C9 | C4 | HC91 | 125.3° | 118.4° |
| N8 | C9 | C4 | HC92 | 125.3° | 118.5° |
| N8 | C9 | HC91 | HC92 | 119.1° | 123.2° |
| N8 | C9 | C4 | N3 | 179.9° | 180.0° |
| C4 | C9 | HC91 | HC92 | 119.1° | 123.1° |
| C9 | C4 | N3 | C2 | 179.9° | 180.0° |
| HC91 | C9 | C4 | N3 | 54.6° | 61.6° |
| HC92 | C9 | C4 | N3 | 54.8° | 61.5° |
| C4 | N3 | C2 | N1 | 0.1° | 0.1° |
| C4 | N3 | C2 | HC2 | 179.9° | 180.0° |
| N3 | C2 | N1 | HC2 | 180.0° | 179.9° |
