47M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C5 | sing | 1.40Å | 1.31Å | |
| F1 | C5 | sing | 1.40Å | 1.32Å | |
| C3 | C2 | sing | 1.41Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C5 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | O | sing | 1.34Å | 1.38Å | Aromatic |
| N | C | sing | 1.47Å | 1.45Å | |
| C1 | O | sing | 1.34Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| N | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C5 | F1 | 107.2° | 109.5° |
| F | C5 | C4 | 112.0° | 109.5° |
| F | C5 | F2 | 106.1° | 109.5° |
| F1 | C5 | C4 | 111.9° | 109.5° |
| F1 | C5 | F2 | 107.2° | 109.5° |
| C2 | C3 | C4 | 107.2° | 106.9° |
| C3 | C2 | C1 | 107.3° | 106.8° |
| C2 | C3 | H1 | 126.4° | 126.5° |
| C3 | C2 | H2 | 126.4° | 126.6° |
| C3 | C4 | C5 | 135.7° | 125.8° |
| C3 | C4 | O | 109.3° | 108.4° |
| C4 | C3 | H1 | 126.4° | 126.6° |
| C2 | C1 | O | 109.5° | 108.4° |
| C2 | C1 | C | 133.9° | 125.8° |
| C1 | C2 | H2 | 126.4° | 126.5° |
| C4 | C5 | F2 | 112.1° | 109.4° |
| C5 | C4 | O | 115.0° | 125.8° |
| C4 | O | C1 | 106.8° | 109.5° |
| N | C | C1 | 113.6° | 109.5° |
| N | C | H3 | 108.4° | 109.5° |
| N | C | H4 | 108.4° | 109.5° |
| C | N | H5 | 109.5° | 111.0° |
| C | N | H6 | 109.4° | 111.0° |
| O | C1 | C | 116.7° | 125.8° |
| C1 | C | H3 | 108.4° | 109.5° |
| C1 | C | H4 | 108.4° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H5 | N | H6 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C5 | F1 | C4 | 123.2° | 120.0° |
| F | C5 | F1 | F2 | 113.5° | 120.0° |
| F | C5 | C4 | C3 | 122.7° | 149.6° |
| F | C5 | C4 | F2 | 119.1° | 120.0° |
| F | C5 | C4 | O | 58.5° | 30.0° |
| F1 | C5 | C4 | C3 | 2.3° | 29.6° |
| F1 | C5 | C4 | F2 | 120.5° | 120.0° |
| F1 | C5 | C4 | O | 178.9° | 150.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.8° | 179.7° |
| C2 | C3 | C4 | O | 0.0° | 0.0° |
| C3 | C2 | C1 | O | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | O | 178.8° | 179.6° |
| C3 | C4 | C5 | F2 | 118.2° | 90.3° |
| C3 | C4 | O | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C2 | C1 | O | C4 | 0.1° | 0.0° |
| C2 | C1 | C | N | 109.0° | 90.0° |
| C2 | C1 | O | C | 179.7° | 180.0° |
| C1 | C2 | C3 | H1 | 179.9° | 179.9° |
| C2 | C1 | C | H3 | 130.4° | 150.0° |
| C2 | C1 | C | H4 | 11.6° | 30.0° |
| C5 | C4 | O | C1 | 179.0° | 179.7° |
| C5 | C4 | C3 | H1 | 1.2° | 0.4° |
| F2 | C5 | C4 | O | 60.6° | 90.1° |
| C4 | O | C1 | C | 179.8° | 180.0° |
| O | C4 | C3 | H1 | 180.0° | 179.9° |
| N | C | C1 | O | 70.6° | 90.1° |
| N | C | C1 | H3 | 120.6° | 120.0° |
| N | C | C1 | H4 | 120.6° | 120.0° |
| N | C | H3 | H4 | 118.1° | 120.0° |
| C | N | H5 | H6 | 120.0° | 124.0° |
| O | C1 | C2 | H2 | 179.9° | 179.9° |
| O | C1 | C | H3 | 50.0° | 30.0° |
| O | C1 | C | H4 | 168.8° | 150.0° |
| C | C1 | C2 | H2 | 0.3° | 0.0° |
| C1 | C | H3 | H4 | 118.1° | 120.0° |
| C1 | C | N | H5 | 180.0° | 180.0° |
| C1 | C | N | H6 | 60.0° | 56.0° |
| H1 | C3 | C2 | H2 | 0.1° | 0.0° |
| H3 | C | N | H5 | 59.4° | 60.0° |
| H3 | C | N | H6 | 60.6° | 176.0° |
| H4 | C | N | H5 | 59.4° | 60.0° |
| H4 | C | N | H6 | 179.4° | 63.9° |
