PWP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C4 | doub | 1.30Å | 1.33Å | |
| N | C3 | sing | 1.36Å | 1.39Å | |
| C4 | N1 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| C6 | C7 | sing | 1.47Å | 1.41Å | |
| C6 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.37Å | |
| C | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C | F | sing | 1.35Å | 1.33Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N | C3 | 112.0° | 121.6° |
| N | C4 | N1 | 130.6° | 123.4° |
| N | C4 | H2 | 114.7° | 118.4° |
| N | C3 | C2 | 117.9° | 121.6° |
| N | C3 | C6 | 124.2° | 119.0° |
| C4 | N1 | C7 | 114.8° | 120.6° |
| C4 | N1 | H1 | 122.6° | 119.7° |
| N1 | C4 | H2 | 114.7° | 118.3° |
| C3 | C2 | C1 | 120.0° | 119.7° |
| C2 | C3 | C6 | 117.9° | 119.4° |
| C3 | C2 | H5 | 120.0° | 120.1° |
| C2 | C1 | C | 120.9° | 120.8° |
| C2 | C1 | H4 | 119.5° | 119.5° |
| C1 | C2 | H5 | 120.0° | 120.2° |
| C3 | C6 | C7 | 115.1° | 118.0° |
| C3 | C6 | C5 | 122.2° | 120.1° |
| C1 | C | C5 | 121.6° | 120.5° |
| C1 | C | F | 116.4° | 119.8° |
| C | C1 | H4 | 119.6° | 119.6° |
| N1 | C7 | C6 | 123.2° | 117.4° |
| N1 | C7 | O | 117.2° | 121.3° |
| C7 | N1 | H1 | 122.6° | 119.7° |
| C7 | C6 | C5 | 122.7° | 121.9° |
| C6 | C7 | O | 119.6° | 121.3° |
| C6 | C5 | C | 117.2° | 119.5° |
| C6 | C5 | H3 | 121.4° | 120.3° |
| C5 | C | F | 121.9° | 119.7° |
| C | C5 | H3 | 121.4° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | N1 | H2 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 175.7° | 179.9° |
| C4 | N | C3 | C6 | 3.8° | 0.3° |
| N | C4 | N1 | C7 | 1.7° | 0.1° |
| N | C4 | N1 | H1 | 178.4° | 179.6° |
| C3 | N | C4 | N1 | 0.9° | 0.1° |
| N | C3 | C2 | C6 | 179.6° | 179.7° |
| N | C3 | C2 | C1 | 177.2° | 180.0° |
| N | C3 | C6 | C7 | 4.1° | 0.6° |
| N | C3 | C6 | C5 | 176.4° | 180.0° |
| C3 | N | C4 | H2 | 179.2° | 180.0° |
| N | C3 | C2 | H5 | 2.8° | 0.1° |
| C4 | N1 | C7 | H1 | 180.0° | 179.7° |
| C4 | N1 | C7 | C6 | 1.4° | 0.3° |
| C4 | N1 | C7 | O | 179.4° | 179.7° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.6° |
| C2 | C3 | C6 | C7 | 175.5° | 179.7° |
| C2 | C3 | C6 | C5 | 4.1° | 0.3° |
| C3 | C2 | C1 | H4 | 179.9° | 179.7° |
| C1 | C2 | C3 | C6 | 3.2° | 0.3° |
| C2 | C1 | C | H4 | 180.0° | 179.1° |
| C2 | C1 | C | C5 | 2.4° | 0.9° |
| C2 | C1 | C | F | 174.3° | 179.9° |
| C3 | C6 | C7 | N1 | 1.2° | 0.6° |
| C3 | C6 | C7 | C5 | 179.5° | 179.4° |
| C3 | C6 | C7 | O | 178.0° | 179.4° |
| C3 | C6 | C5 | C | 1.7° | 0.6° |
| C3 | C6 | C5 | H3 | 178.3° | 179.4° |
| C6 | C3 | C2 | H5 | 176.8° | 179.7° |
| C1 | C | C5 | C6 | 1.6° | 0.9° |
| C1 | C | C5 | F | 176.6° | 179.1° |
| C1 | C | C5 | H3 | 178.4° | 179.1° |
| C | C1 | C2 | H5 | 179.9° | 179.4° |
| N1 | C7 | C6 | O | 179.2° | 179.9° |
| N1 | C7 | C6 | C5 | 179.3° | 180.0° |
| C7 | N1 | C4 | H2 | 178.3° | 180.0° |
| C7 | C6 | C5 | C | 177.8° | 180.0° |
| C6 | C7 | N1 | H1 | 178.6° | 180.0° |
| C7 | C6 | C5 | H3 | 2.2° | 0.0° |
| C5 | C6 | C7 | O | 1.5° | 0.0° |
| C6 | C5 | C | H3 | 180.0° | 180.0° |
| C6 | C5 | C | F | 175.0° | 180.0° |
| O | C7 | N1 | H1 | 0.6° | 0.0° |
| C5 | C | C1 | H4 | 177.6° | 180.0° |
| F | C | C5 | H3 | 5.0° | 0.0° |
| F | C | C1 | H4 | 5.7° | 0.8° |
| H1 | N1 | C4 | H2 | 1.7° | 0.3° |
| H4 | C1 | C2 | H5 | 0.1° | 0.3° |
