PPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.35Å | 1.25Å | |
| C1 | C2 | sing | 1.49Å | 1.43Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C2 | O3 | doub | 1.21Å | 1.26Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C3 | C1' | sing | 1.51Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.37Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.38Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.37Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 118.1° | 120.0° |
| O1 | C1 | C2 | 121.5° | 120.0° |
| O2 | C1 | C2 | 118.9° | 120.0° |
| C1 | O2 | HO2 | 118.1° | 120.0° |
| C1 | C2 | O3 | 117.8° | 120.0° |
| C1 | C2 | C3 | 120.4° | 120.0° |
| O3 | C2 | C3 | 117.5° | 120.0° |
| C2 | C3 | C1' | 106.0° | 109.4° |
| C2 | C3 | H31 | 113.5° | 109.4° |
| C2 | C3 | H32 | 113.5° | 109.5° |
| C1' | C3 | H31 | 113.5° | 109.5° |
| C1' | C3 | H32 | 113.5° | 109.5° |
| C3 | C1' | C2' | 119.5° | 120.0° |
| C3 | C1' | C6' | 119.9° | 120.0° |
| H31 | C3 | H32 | 97.0° | 109.5° |
| C2' | C1' | C6' | 120.6° | 119.9° |
| C1' | C2' | C3' | 120.1° | 120.0° |
| C1' | C2' | H2' | 120.3° | 120.0° |
| C1' | C6' | C5' | 118.7° | 120.1° |
| C1' | C6' | H6' | 121.0° | 119.9° |
| C3' | C2' | H2' | 119.6° | 120.0° |
| C2' | C3' | C4' | 119.3° | 120.0° |
| C2' | C3' | H3' | 120.7° | 120.0° |
| C4' | C3' | H3' | 120.1° | 120.0° |
| C3' | C4' | C5' | 120.3° | 120.0° |
| C3' | C4' | H4' | 119.5° | 120.0° |
| C5' | C4' | H4' | 120.2° | 120.0° |
| C4' | C5' | C6' | 121.0° | 120.0° |
| C4' | C5' | H5' | 119.9° | 120.0° |
| C6' | C5' | H5' | 119.1° | 120.0° |
| C5' | C6' | H6' | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 166.5° | 179.9° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.0° |
| O1 | C1 | C2 | O3 | 3.1° | 179.9° |
| O1 | C1 | C2 | C3 | 153.1° | 0.1° |
| O2 | C1 | C2 | O3 | 162.9° | 0.1° |
| O2 | C1 | C2 | C3 | 40.9° | 180.0° |
| C2 | C1 | O2 | HO2 | 13.5° | 180.0° |
| C1 | C2 | O3 | C3 | 156.9° | 179.9° |
| C1 | C2 | C3 | C1' | 163.4° | 179.9° |
| C1 | C2 | C3 | H31 | 38.2° | 60.1° |
| C1 | C2 | C3 | H32 | 71.4° | 59.9° |
| O3 | C2 | C3 | C1' | 40.3° | 0.1° |
| O3 | C2 | C3 | H31 | 165.6° | 120.0° |
| O3 | C2 | C3 | H32 | 84.9° | 120.0° |
| C2 | C3 | C1' | H31 | 125.2° | 120.0° |
| C2 | C3 | C1' | H32 | 125.2° | 120.1° |
| C2 | C3 | H31 | H32 | 119.5° | 120.0° |
| C2 | C3 | C1' | C2' | 90.8° | 90.0° |
| C2 | C3 | C1' | C6' | 85.9° | 90.4° |
| C1' | C3 | H31 | H32 | 119.4° | 120.0° |
| C3 | C1' | C2' | C6' | 176.7° | 179.7° |
| C3 | C1' | C2' | C3' | 176.2° | 179.9° |
| C3 | C1' | C2' | H2' | 3.8° | 0.1° |
| C3 | C1' | C6' | C5' | 176.2° | 179.8° |
| C3 | C1' | C6' | H6' | 3.7° | 0.3° |
| H31 | C3 | C1' | C2' | 34.5° | 30.0° |
| H31 | C3 | C1' | C6' | 148.8° | 149.7° |
| H32 | C3 | C1' | C2' | 144.0° | 150.0° |
| H32 | C3 | C1' | C6' | 39.3° | 29.7° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C1' | C2' | C3' | H3' | 179.7° | 179.9° |
| C2' | C1' | C6' | C5' | 0.5° | 0.5° |
| C2' | C1' | C6' | H6' | 179.6° | 180.0° |
| C6' | C1' | C2' | C3' | 0.5° | 0.3° |
| C6' | C1' | C2' | H2' | 179.5° | 179.7° |
| C1' | C6' | C5' | C4' | 0.2° | 0.5° |
| C1' | C6' | C5' | H6' | 179.9° | 179.5° |
| C1' | C6' | C5' | H5' | 179.8° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 179.9° |
| C2' | C3' | C4' | C5' | 0.0° | 0.1° |
| C2' | C3' | C4' | H4' | 179.9° | 179.9° |
| H2' | C2' | C3' | C4' | 179.8° | 180.0° |
| H2' | C2' | C3' | H3' | 0.2° | 0.1° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.1° | 0.2° |
| C3' | C4' | C5' | H5' | 179.9° | 180.0° |
| H3' | C3' | C4' | C5' | 180.0° | 180.0° |
| H3' | C3' | C4' | H4' | 0.0° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.8° |
| C4' | C5' | C6' | H6' | 179.9° | 180.0° |
| H4' | C4' | C5' | C6' | 179.9° | 179.8° |
| H4' | C4' | C5' | H5' | 0.1° | 0.0° |
| H5' | C5' | C6' | H6' | 0.1° | 0.2° |
