PWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C5 | doub | 1.30Å | 1.35Å | |
| N | C4 | sing | 1.36Å | 1.38Å | |
| C5 | N1 | sing | 1.36Å | 1.40Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C | sing | 1.38Å | 1.39Å | Aromatic |
| F | C | sing | 1.35Å | 1.36Å | |
| C4 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.45Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.42Å | |
| C6 | C7 | sing | 1.47Å | 1.45Å | |
| C6 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N | C4 | 115.7° | 121.6° |
| N | C5 | N1 | 125.4° | 123.3° |
| N | C5 | H2 | 117.3° | 118.3° |
| N | C4 | C3 | 115.3° | 121.7° |
| N | C4 | C6 | 123.8° | 119.0° |
| C5 | N1 | C7 | 119.9° | 120.7° |
| C5 | N1 | H1 | 120.1° | 119.7° |
| N1 | C5 | H2 | 117.3° | 118.3° |
| C4 | C3 | C | 118.8° | 119.5° |
| C3 | C4 | C6 | 120.9° | 119.3° |
| C4 | C3 | H5 | 120.6° | 120.3° |
| C3 | C | F | 117.2° | 119.6° |
| C3 | C | C1 | 120.6° | 120.8° |
| C | C3 | H5 | 120.6° | 120.3° |
| F | C | C1 | 122.1° | 119.6° |
| C4 | C6 | C7 | 119.8° | 118.0° |
| C4 | C6 | C2 | 120.3° | 120.1° |
| C | C1 | C2 | 119.1° | 120.7° |
| C | C1 | H3 | 120.4° | 119.7° |
| N1 | C7 | C6 | 115.4° | 117.4° |
| N1 | C7 | O | 119.3° | 121.3° |
| C7 | N1 | H1 | 120.0° | 119.7° |
| C7 | C6 | C2 | 119.9° | 121.9° |
| C6 | C7 | O | 125.4° | 121.3° |
| C6 | C2 | C1 | 120.2° | 119.6° |
| C6 | C2 | H4 | 119.9° | 120.2° |
| C2 | C1 | H3 | 120.5° | 119.6° |
| C1 | C2 | H4 | 119.9° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | N1 | H2 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 179.8° | 179.7° |
| C5 | N | C4 | C6 | 0.4° | 0.3° |
| N | C5 | N1 | C7 | 0.2° | 0.1° |
| N | C5 | N1 | H1 | 179.8° | 179.8° |
| C4 | N | C5 | N1 | 0.1° | 0.0° |
| N | C4 | C3 | C6 | 179.8° | 179.4° |
| N | C4 | C3 | C | 178.6° | 179.5° |
| N | C4 | C6 | C7 | 0.8° | 0.5° |
| N | C4 | C6 | C2 | 179.3° | 180.0° |
| C4 | N | C5 | H2 | 179.9° | 180.0° |
| N | C4 | C3 | H5 | 1.4° | 0.6° |
| C5 | N1 | C7 | H1 | 180.0° | 179.8° |
| C5 | N1 | C7 | C6 | 0.2° | 0.2° |
| C5 | N1 | C7 | O | 179.3° | 179.7° |
| C4 | C3 | C | H5 | 180.0° | 180.0° |
| C4 | C3 | C | F | 177.7° | 179.4° |
| C4 | C3 | C | C1 | 1.3° | 1.0° |
| C3 | C4 | C6 | C7 | 179.4° | 179.9° |
| C3 | C4 | C6 | C2 | 0.4° | 0.5° |
| C3 | C | F | C1 | 179.0° | 178.4° |
| C | C3 | C4 | C6 | 1.2° | 0.0° |
| C3 | C | C1 | C2 | 0.6° | 1.6° |
| C3 | C | C1 | H3 | 179.4° | 180.0° |
| F | C | C1 | C2 | 178.4° | 180.0° |
| F | C | C1 | H3 | 1.6° | 1.6° |
| F | C | C3 | H5 | 2.2° | 0.6° |
| C4 | C6 | C7 | N1 | 0.6° | 0.5° |
| C4 | C6 | C7 | C2 | 179.9° | 179.5° |
| C4 | C6 | C7 | O | 178.8° | 179.5° |
| C4 | C6 | C2 | C1 | 0.3° | 0.1° |
| C4 | C6 | C2 | H4 | 179.7° | 180.0° |
| C6 | C4 | C3 | H5 | 178.8° | 180.0° |
| C | C1 | C2 | C6 | 0.2° | 1.1° |
| C | C1 | C2 | H3 | 180.0° | 178.4° |
| C | C1 | C2 | H4 | 179.8° | 179.0° |
| C1 | C | C3 | H5 | 178.8° | 179.0° |
| N1 | C7 | C6 | O | 179.4° | 179.9° |
| N1 | C7 | C6 | C2 | 179.5° | 180.0° |
| C7 | N1 | C5 | H2 | 179.8° | 180.0° |
| C7 | C6 | C2 | C1 | 179.8° | 179.5° |
| C6 | C7 | N1 | H1 | 179.8° | 180.0° |
| C7 | C6 | C2 | H4 | 0.2° | 0.4° |
| C2 | C6 | C7 | O | 1.1° | 0.1° |
| C6 | C2 | C1 | H4 | 180.0° | 179.9° |
| C6 | C2 | C1 | H3 | 179.8° | 179.5° |
| O | C7 | N1 | H1 | 0.7° | 0.1° |
| H1 | N1 | C5 | H2 | 0.2° | 0.2° |
| H3 | C1 | C2 | H4 | 0.2° | 0.6° |
