CFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | CL6 | sing | 1.74Å | 1.35Å | |
| C6 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | F2 | sing | 1.35Å | 1.00Å | |
| N3 | C4 | sing | 1.33Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | C4 | 105.7° | 107.5° |
| C8 | N9 | HN9 | 127.2° | 126.2° |
| N9 | C8 | N7 | 114.1° | 110.0° |
| N9 | C8 | H8 | 122.9° | 125.0° |
| C4 | N9 | HN9 | 127.1° | 126.2° |
| N9 | C4 | C5 | 105.7° | 106.0° |
| N9 | C4 | N3 | 127.0° | 135.0° |
| N7 | C8 | H8 | 123.0° | 125.0° |
| C8 | N7 | C5 | 104.2° | 109.4° |
| N7 | C5 | C6 | 134.5° | 134.7° |
| N7 | C5 | C4 | 110.3° | 107.0° |
| C6 | C5 | C4 | 115.3° | 118.3° |
| C5 | C6 | CL6 | 125.3° | 120.7° |
| C5 | C6 | N1 | 118.2° | 118.6° |
| C5 | C4 | N3 | 127.3° | 119.0° |
| CL6 | C6 | N1 | 116.5° | 120.7° |
| C6 | N1 | C2 | 120.0° | 121.3° |
| N1 | C2 | N3 | 126.6° | 122.3° |
| N1 | C2 | F2 | 117.2° | 118.9° |
| N3 | C2 | F2 | 116.1° | 118.8° |
| C2 | N3 | C4 | 112.6° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N9 | C4 | HN9 | 180.0° | 179.9° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.0° | 0.0° |
| C8 | N9 | C4 | C5 | 0.1° | 0.0° |
| C8 | N9 | C4 | N3 | 180.0° | 179.8° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| N9 | C4 | C5 | C6 | 180.0° | 180.0° |
| N9 | C4 | C5 | N3 | 179.9° | 179.8° |
| N9 | C4 | N3 | C2 | 180.0° | 179.8° |
| HN9 | N9 | C8 | N7 | 180.0° | 179.9° |
| HN9 | N9 | C8 | H8 | 0.0° | 0.1° |
| HN9 | N9 | C4 | C5 | 180.0° | 179.9° |
| HN9 | N9 | C4 | N3 | 0.0° | 0.3° |
| C8 | N7 | C5 | C6 | 180.0° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| H8 | C8 | N7 | C5 | 180.0° | 180.0° |
| N7 | C5 | C6 | C4 | 180.0° | 180.0° |
| N7 | C5 | C6 | CL6 | 0.0° | 0.0° |
| N7 | C5 | C6 | N1 | 180.0° | 180.0° |
| N7 | C5 | C4 | N3 | 180.0° | 179.8° |
| C5 | C6 | CL6 | N1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | N3 | 0.0° | 0.2° |
| C4 | C5 | C6 | CL6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.4° |
| CL6 | C6 | N1 | C2 | 180.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.0° | 0.3° |
| C6 | N1 | C2 | F2 | 179.9° | 180.0° |
| N1 | C2 | N3 | F2 | 179.9° | 179.6° |
| N1 | C2 | N3 | C4 | 0.1° | 0.5° |
| F2 | C2 | N3 | C4 | 180.0° | 179.8° |
