PWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.34Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | C2 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | N | sing | 1.33Å | 1.37Å | Aromatic |
| C6 | C | doub | 1.38Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.43Å | Aromatic |
| C | F | sing | 1.35Å | 1.34Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | 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) |
| C4 | C3 | N1 | 110.2° | 109.9° |
| C3 | C4 | C5 | 107.7° | 106.9° |
| C3 | C4 | H2 | 126.1° | 126.5° |
| C4 | C3 | H5 | 124.9° | 125.1° |
| C3 | N1 | C2 | 107.2° | 110.0° |
| C3 | N1 | H1 | 126.4° | 124.9° |
| N1 | C3 | H5 | 124.9° | 125.0° |
| C4 | C5 | C2 | 106.3° | 106.2° |
| C4 | C5 | C6 | 134.8° | 134.3° |
| C5 | C4 | H2 | 126.1° | 126.5° |
| N1 | C2 | C5 | 108.5° | 107.0° |
| N1 | C2 | N | 126.2° | 133.1° |
| C2 | N1 | H1 | 126.4° | 125.0° |
| C2 | C5 | C6 | 118.9° | 119.5° |
| C5 | C2 | N | 125.3° | 119.9° |
| C5 | C6 | C | 115.6° | 118.0° |
| C5 | C6 | H3 | 122.2° | 121.0° |
| C2 | N | C1 | 114.2° | 121.7° |
| C6 | C | C1 | 121.1° | 119.4° |
| C6 | C | F | 122.4° | 120.3° |
| C | C6 | H3 | 122.2° | 121.0° |
| N | C1 | C | 124.9° | 121.6° |
| N | C1 | H4 | 117.6° | 119.2° |
| C1 | C | F | 116.5° | 120.3° |
| C | C1 | H4 | 117.5° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C4 | C3 | N1 | C2 | 0.3° | 0.0° |
| C3 | C4 | C5 | C2 | 0.7° | 0.4° |
| C3 | C4 | C5 | C6 | 179.0° | 179.5° |
| C4 | C3 | N1 | H1 | 179.7° | 179.8° |
| N1 | C3 | C4 | C5 | 0.3° | 0.2° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| C3 | N1 | C2 | C5 | 0.7° | 0.2° |
| C3 | N1 | C2 | N | 179.0° | 179.7° |
| N1 | C3 | C4 | H2 | 179.7° | 179.9° |
| C4 | C5 | C2 | N1 | 0.9° | 0.4° |
| C4 | C5 | C2 | C6 | 179.8° | 179.9° |
| C4 | C5 | C2 | N | 178.8° | 179.6° |
| C4 | C5 | C6 | C | 179.3° | 179.9° |
| C4 | C5 | C6 | H3 | 0.7° | 0.1° |
| C5 | C4 | C3 | H5 | 179.7° | 180.0° |
| N1 | C2 | C5 | N | 179.7° | 180.0° |
| N1 | C2 | C5 | C6 | 178.9° | 179.6° |
| N1 | C2 | N | C1 | 179.9° | 180.0° |
| C2 | N1 | C3 | H5 | 179.7° | 179.8° |
| C2 | C5 | C6 | C | 1.0° | 0.0° |
| C5 | C2 | N | C1 | 0.4° | 0.0° |
| C5 | C2 | N1 | H1 | 179.3° | 180.0° |
| C2 | C5 | C4 | H2 | 179.3° | 180.0° |
| C2 | C5 | C6 | H3 | 179.0° | 180.0° |
| C6 | C5 | C2 | N | 1.4° | 0.5° |
| C5 | C6 | C | H3 | 180.0° | 180.0° |
| C5 | C6 | C | C1 | 0.2° | 0.8° |
| C5 | C6 | C | F | 178.8° | 180.0° |
| C6 | C5 | C4 | H2 | 0.9° | 0.1° |
| C2 | N | C1 | C | 0.9° | 0.9° |
| N | C2 | N1 | H1 | 1.0° | 0.0° |
| C2 | N | C1 | H4 | 179.1° | 180.0° |
| C6 | C | C1 | N | 1.2° | 1.3° |
| C6 | C | C1 | F | 179.1° | 179.2° |
| C6 | C | C1 | H4 | 178.8° | 179.6° |
| N | C1 | C | H4 | 180.0° | 179.1° |
| N | C1 | C | F | 177.8° | 179.5° |
| C1 | C | C6 | H3 | 179.8° | 179.2° |
| F | C | C6 | H3 | 1.2° | 0.0° |
| F | C | C1 | H4 | 2.2° | 0.4° |
| H1 | N1 | C3 | H5 | 0.3° | 0.0° |
| H2 | C4 | C3 | H5 | 0.2° | 0.4° |
