EXD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C7 | sing | 1.40Å | 1.33Å | |
| N | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| N | C5 | doub | 1.30Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| F2 | C7 | sing | 1.40Å | 1.32Å | |
| C7 | C5 | sing | 1.51Å | 1.51Å | |
| C7 | F1 | sing | 1.40Å | 1.33Å | |
| C5 | N1 | sing | 1.36Å | 1.31Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.40Å | Aromatic |
| C | O | sing | 1.36Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C7 | F2 | 106.8° | 109.5° |
| F | C7 | C5 | 111.1° | 109.5° |
| F | C7 | F1 | 108.2° | 109.5° |
| C4 | N | C5 | 105.2° | 109.6° |
| N | C4 | C3 | 131.0° | 133.5° |
| N | C4 | C6 | 105.7° | 107.0° |
| N | C5 | C7 | 122.8° | 125.0° |
| N | C5 | N1 | 114.4° | 110.1° |
| C4 | C3 | C2 | 118.7° | 120.0° |
| C3 | C4 | C6 | 123.2° | 119.5° |
| C4 | C3 | H3 | 120.7° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.7° |
| C3 | C2 | H2 | 119.8° | 119.7° |
| C2 | C3 | H3 | 120.6° | 120.0° |
| C4 | C6 | N1 | 109.9° | 106.0° |
| C4 | C6 | C | 115.7° | 119.8° |
| F2 | C7 | C5 | 112.7° | 109.5° |
| F2 | C7 | F1 | 107.0° | 109.5° |
| C5 | C7 | F1 | 110.8° | 109.5° |
| C7 | C5 | N1 | 122.5° | 125.0° |
| C5 | N1 | C6 | 104.7° | 107.3° |
| C5 | N1 | H4 | 127.7° | 126.3° |
| C2 | C1 | C | 120.3° | 120.4° |
| C2 | C1 | H1 | 119.9° | 119.7° |
| C1 | C2 | H2 | 119.8° | 119.6° |
| N1 | C6 | C | 134.3° | 134.2° |
| C6 | N1 | H4 | 127.7° | 126.3° |
| C6 | C | C1 | 121.7° | 119.6° |
| C6 | C | O | 117.1° | 120.1° |
| C1 | C | O | 121.1° | 120.2° |
| C | C1 | H1 | 119.9° | 119.8° |
| C | O | H6 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C7 | C5 | N | 16.5° | 135.0° |
| F | C7 | F2 | C5 | 122.3° | 120.0° |
| F | C7 | F2 | F1 | 115.7° | 120.0° |
| F | C7 | C5 | F1 | 120.3° | 120.0° |
| F | C7 | C5 | N1 | 168.7° | 45.0° |
| N | C4 | C3 | C6 | 177.8° | 179.9° |
| N | C4 | C3 | C2 | 176.9° | 180.0° |
| C4 | N | C5 | C7 | 173.9° | 180.0° |
| C4 | N | C5 | N1 | 1.3° | 0.0° |
| N | C4 | C6 | N1 | 0.8° | 0.0° |
| N | C4 | C6 | C | 177.3° | 180.0° |
| N | C4 | C3 | H3 | 3.1° | 0.0° |
| C5 | N | C4 | C3 | 177.9° | 180.0° |
| C5 | N | C4 | C6 | 0.2° | 0.1° |
| N | C5 | C7 | F2 | 136.4° | 105.0° |
| N | C5 | C7 | N1 | 174.8° | 180.0° |
| N | C5 | C7 | F1 | 103.8° | 15.0° |
| N | C5 | N1 | C6 | 1.8° | 0.0° |
| N | C5 | N1 | H4 | 178.3° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C3 | C4 | C6 | N1 | 179.1° | 180.0° |
| C3 | C4 | C6 | C | 1.0° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C2 | C3 | C4 | C6 | 0.9° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C4 | C6 | N1 | C5 | 1.5° | 0.0° |
| C4 | C6 | N1 | C | 177.6° | 179.9° |
| C4 | C6 | C | C1 | 0.5° | 0.1° |
| C4 | C6 | C | O | 177.8° | 179.7° |
| C6 | C4 | C3 | H3 | 179.1° | 179.9° |
| C4 | C6 | N1 | H4 | 178.5° | 180.0° |
| F2 | C7 | C5 | F1 | 119.8° | 120.0° |
| F2 | C7 | C5 | N1 | 48.8° | 75.0° |
| C7 | C5 | N1 | C6 | 173.4° | 180.0° |
| C7 | C5 | N1 | H4 | 6.5° | 0.0° |
| F1 | C7 | C5 | N1 | 71.0° | 165.0° |
| C5 | N1 | C6 | H4 | 180.0° | 180.0° |
| C5 | N1 | C6 | C | 176.0° | 179.9° |
| C2 | C1 | C | C6 | 0.1° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | O | 178.3° | 179.7° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| N1 | C6 | C | C1 | 178.0° | 180.0° |
| N1 | C6 | C | O | 0.3° | 0.2° |
| C6 | C | C1 | O | 178.3° | 179.7° |
| C6 | C | C1 | H1 | 180.0° | 179.7° |
| C | C6 | N1 | H4 | 3.9° | 0.1° |
| C6 | C | O | H6 | 180.0° | 90.3° |
| C | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C | O | H6 | 1.6° | 89.9° |
| O | C | C1 | H1 | 1.7° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
