PWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C5 | doub | 1.30Å | 1.34Å | |
| N | C4 | sing | 1.36Å | 1.37Å | |
| C5 | N1 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C7 | C6 | sing | 1.47Å | 1.44Å | |
| C7 | C | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | O | doub | 1.22Å | 1.34Å | |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| C | F | sing | 1.35Å | 1.34Å | |
| 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 | 116.0° | 121.6° |
| N | C5 | N1 | 128.1° | 123.4° |
| N | C5 | H2 | 116.0° | 118.3° |
| N | C4 | C3 | 117.0° | 121.7° |
| N | C4 | C7 | 122.7° | 119.0° |
| C5 | N1 | C6 | 114.3° | 120.6° |
| C5 | N1 | H1 | 122.8° | 119.7° |
| N1 | C5 | H2 | 116.0° | 118.3° |
| C4 | C3 | C2 | 119.3° | 119.8° |
| C3 | C4 | C7 | 120.3° | 119.3° |
| C4 | C3 | H5 | 120.4° | 120.1° |
| C3 | C2 | C1 | 120.9° | 120.9° |
| C3 | C2 | H4 | 119.5° | 119.6° |
| C2 | C3 | H5 | 120.3° | 120.1° |
| C4 | C7 | C6 | 114.9° | 118.0° |
| C4 | C7 | C | 117.9° | 120.0° |
| C2 | C1 | C | 120.1° | 120.5° |
| C2 | C1 | H3 | 119.9° | 119.8° |
| C1 | C2 | H4 | 119.5° | 119.5° |
| N1 | C6 | C7 | 123.9° | 117.5° |
| N1 | C6 | O | 114.2° | 121.2° |
| C6 | N1 | H1 | 122.8° | 119.8° |
| C6 | C7 | C | 127.2° | 122.0° |
| C7 | C6 | O | 121.9° | 121.3° |
| C7 | C | C1 | 121.4° | 119.5° |
| C7 | C | F | 120.5° | 120.3° |
| C1 | C | F | 118.0° | 120.3° |
| C | C1 | H3 | 120.0° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C5 | N1 | H2 | 180.0° | 179.9° |
| C5 | N | C4 | C3 | 177.7° | 179.3° |
| C5 | N | C4 | C7 | 1.9° | 0.7° |
| N | C5 | N1 | C6 | 2.1° | 0.1° |
| N | C5 | N1 | H1 | 177.9° | 179.8° |
| C4 | N | C5 | N1 | 0.9° | 0.4° |
| N | C4 | C3 | C7 | 179.6° | 180.0° |
| N | C4 | C3 | C2 | 179.2° | 179.9° |
| N | C4 | C7 | C6 | 3.0° | 0.5° |
| N | C4 | C7 | C | 177.8° | 180.0° |
| C4 | N | C5 | H2 | 179.1° | 179.5° |
| N | C4 | C3 | H5 | 0.9° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 0.6° | 0.3° |
| C5 | N1 | C6 | O | 179.8° | 179.7° |
| C4 | C3 | C2 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C3 | C4 | C7 | C6 | 176.5° | 179.5° |
| C3 | C4 | C7 | C | 2.6° | 0.0° |
| C4 | C3 | C2 | H4 | 179.5° | 180.0° |
| C2 | C3 | C4 | C7 | 1.2° | 0.1° |
| C3 | C2 | C1 | H4 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.7° | 0.1° |
| C3 | C2 | C1 | H3 | 179.3° | 179.9° |
| C4 | C7 | C6 | N1 | 1.7° | 0.0° |
| C4 | C7 | C6 | C | 179.0° | 179.5° |
| C4 | C7 | C6 | O | 177.8° | 180.0° |
| C4 | C7 | C | C1 | 2.4° | 0.0° |
| C4 | C7 | C | F | 174.3° | 179.9° |
| C7 | C4 | C3 | H5 | 178.7° | 179.9° |
| C2 | C1 | C | C7 | 0.7° | 0.0° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | F | 176.0° | 179.9° |
| C1 | C2 | C3 | H5 | 179.6° | 179.9° |
| N1 | C6 | C7 | O | 179.6° | 180.0° |
| N1 | C6 | C7 | C | 179.2° | 179.5° |
| C6 | N1 | C5 | H2 | 177.9° | 180.0° |
| C6 | C7 | C | C1 | 176.6° | 179.5° |
| C6 | C7 | C | F | 6.7° | 0.6° |
| C7 | C6 | N1 | H1 | 179.4° | 180.0° |
| C | C7 | C6 | O | 1.2° | 0.5° |
| C7 | C | C1 | F | 176.8° | 180.0° |
| C7 | C | C1 | H3 | 179.3° | 180.0° |
| O | C6 | N1 | H1 | 0.2° | 0.0° |
| C | C1 | C2 | H4 | 179.3° | 179.9° |
| F | C | C1 | H3 | 4.0° | 0.0° |
| H1 | N1 | C5 | H2 | 2.1° | 0.3° |
| H3 | C1 | C2 | H4 | 0.7° | 0.0° |
| H4 | C2 | C3 | H5 | 0.4° | 0.2° |
