PYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.43Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.60Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.19Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.5° | 121.7° |
| N1 | C2 | C3 | 121.4° | 120.7° |
| N1 | C2 | H2 | 119.4° | 119.5° |
| N1 | C6 | C5 | 120.1° | 120.8° |
| N1 | C6 | H6 | 120.2° | 119.6° |
| C3 | C2 | H2 | 119.1° | 119.7° |
| C2 | C3 | C4 | 114.5° | 119.2° |
| C2 | C3 | C7 | 123.6° | 120.4° |
| C4 | C3 | C7 | 121.9° | 120.4° |
| C3 | C4 | C5 | 124.0° | 118.4° |
| C3 | C4 | H4 | 120.0° | 120.9° |
| C3 | C7 | O7 | 120.2° | 109.5° |
| C3 | C7 | H71 | 108.3° | 109.5° |
| C3 | C7 | H72 | 108.4° | 109.5° |
| C5 | C4 | H4 | 116.0° | 120.7° |
| C4 | C5 | C6 | 119.5° | 119.1° |
| C4 | C5 | H5 | 120.3° | 120.4° |
| C6 | C5 | H5 | 120.2° | 120.4° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| O7 | C7 | H71 | 108.4° | 109.5° |
| O7 | C7 | H72 | 108.4° | 109.5° |
| C7 | O7 | HO7 | 120.2° | 106.8° |
| H71 | C7 | H72 | 101.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.5° |
| N1 | C2 | C3 | C4 | 0.4° | 0.5° |
| N1 | C2 | C3 | C7 | 179.1° | 179.7° |
| C2 | N1 | C6 | C5 | 0.2° | 0.2° |
| C2 | N1 | C6 | H6 | 179.8° | 179.7° |
| C6 | N1 | C2 | C3 | 0.1° | 0.6° |
| C6 | N1 | C2 | H2 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.8° | 179.9° |
| C2 | C3 | C4 | C7 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.2° |
| C2 | C3 | C4 | H4 | 179.6° | 179.7° |
| C2 | C3 | C7 | O7 | 178.8° | 90.3° |
| C2 | C3 | C7 | H71 | 53.6° | 149.7° |
| C2 | C3 | C7 | H72 | 55.9° | 29.7° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C7 | 0.9° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C3 | C7 | O7 | 0.7° | 90.0° |
| C4 | C3 | C7 | H71 | 125.9° | 30.0° |
| C4 | C3 | C7 | H72 | 124.6° | 150.0° |
| C7 | C3 | C4 | C5 | 179.1° | 179.9° |
| C7 | C3 | C4 | H4 | 0.9° | 0.0° |
| C3 | C7 | O7 | H71 | 125.2° | 120.0° |
| C3 | C7 | O7 | H72 | 125.3° | 120.0° |
| C3 | C7 | H71 | H72 | 114.0° | 120.0° |
| C3 | C7 | O7 | HO7 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.1° |
| H5 | C5 | C6 | H6 | 0.2° | 0.1° |
| O7 | C7 | H71 | H72 | 114.0° | 120.0° |
| H71 | C7 | O7 | HO7 | 54.8° | 60.0° |
| H72 | C7 | O7 | HO7 | 54.7° | 60.0° |
