46R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| O1 | N1 | sing | 1.21Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.42Å | 1.40Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C4 | N | sing | 1.35Å | 1.33Å | |
| N | C5 | sing | 1.46Å | 1.45Å | |
| F | C6 | sing | 1.40Å | 1.33Å | |
| C5 | C6 | sing | 1.53Å | 1.59Å | |
| C6 | F2 | sing | 1.40Å | 1.33Å | |
| C6 | F1 | sing | 1.40Å | 1.32Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 109.7° | 106.7° |
| C1 | O1 | N1 | 108.5° | 111.9° |
| O1 | C1 | H5 | 125.1° | 126.7° |
| C1 | C2 | C3 | 105.4° | 103.9° |
| C1 | C2 | H1 | 127.3° | 128.0° |
| C2 | C1 | H5 | 125.1° | 126.7° |
| O1 | N1 | C3 | 104.7° | 111.4° |
| C2 | C3 | N1 | 111.7° | 106.1° |
| C2 | C3 | C4 | 127.5° | 126.9° |
| C3 | C2 | H1 | 127.3° | 128.0° |
| N1 | C3 | C4 | 120.9° | 126.9° |
| C3 | C4 | O | 121.4° | 120.0° |
| C3 | C4 | N | 115.7° | 120.0° |
| O | C4 | N | 122.9° | 120.0° |
| C4 | N | C5 | 123.1° | 120.0° |
| C4 | N | H4 | 118.4° | 120.0° |
| N | C5 | C6 | 109.3° | 109.5° |
| N | C5 | H2 | 109.5° | 109.5° |
| N | C5 | H3 | 109.5° | 109.5° |
| C5 | N | H4 | 118.4° | 120.0° |
| F | C6 | C5 | 112.2° | 109.5° |
| F | C6 | F2 | 106.8° | 109.5° |
| F | C6 | F1 | 106.4° | 109.5° |
| C5 | C6 | F2 | 112.2° | 109.5° |
| C5 | C6 | F1 | 112.1° | 109.4° |
| C6 | C5 | H2 | 109.5° | 109.5° |
| C6 | C5 | H3 | 109.5° | 109.5° |
| F2 | C6 | F1 | 106.8° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H5 | 180.0° | 179.9° |
| O1 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | O1 | N1 | C3 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 179.9° | 180.0° |
| C2 | C1 | O1 | N1 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 0.0° | 0.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| O1 | N1 | C3 | C2 | 0.0° | 0.0° |
| O1 | N1 | C3 | C4 | 179.9° | 180.0° |
| N1 | O1 | C1 | H5 | 180.0° | 179.9° |
| C2 | C3 | N1 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | O | 18.0° | 0.0° |
| C2 | C3 | C4 | N | 162.1° | 180.0° |
| C3 | C2 | C1 | H5 | 180.0° | 179.9° |
| N1 | C3 | C4 | O | 161.9° | 180.0° |
| N1 | C3 | C4 | N | 18.0° | 0.0° |
| N1 | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | C4 | O | N | 179.9° | 180.0° |
| C3 | C4 | N | C5 | 179.3° | 180.0° |
| C4 | C3 | C2 | H1 | 0.2° | 0.0° |
| C3 | C4 | N | H4 | 0.7° | 0.0° |
| O | C4 | N | C5 | 0.6° | 0.0° |
| O | C4 | N | H4 | 179.4° | 180.0° |
| C4 | N | C5 | H4 | 180.0° | 180.0° |
| C4 | N | C5 | C6 | 80.0° | 180.0° |
| C4 | N | C5 | H2 | 160.0° | 60.0° |
| C4 | N | C5 | H3 | 39.9° | 60.0° |
| N | C5 | C6 | F | 56.3° | 180.0° |
| N | C5 | C6 | H2 | 120.0° | 120.0° |
| N | C5 | C6 | H3 | 120.0° | 120.0° |
| N | C5 | C6 | F2 | 64.0° | 60.0° |
| N | C5 | C6 | F1 | 176.0° | 60.0° |
| N | C5 | H2 | H3 | 120.0° | 120.0° |
| F | C6 | C5 | F2 | 120.2° | 120.0° |
| F | C6 | C5 | F1 | 119.7° | 120.0° |
| F | C6 | F2 | F1 | 113.6° | 120.0° |
| F | C6 | C5 | H2 | 176.3° | 60.0° |
| F | C6 | C5 | H3 | 63.7° | 60.0° |
| C5 | C6 | F2 | F1 | 123.1° | 120.0° |
| C6 | C5 | H2 | H3 | 120.1° | 120.0° |
| C6 | C5 | N | H4 | 100.0° | 0.0° |
| F2 | C6 | C5 | H2 | 56.0° | 180.0° |
| F2 | C6 | C5 | H3 | 176.1° | 60.0° |
| F1 | C6 | C5 | H2 | 64.0° | 60.0° |
| F1 | C6 | C5 | H3 | 56.0° | 180.0° |
| H1 | C2 | C1 | H5 | 0.1° | 0.1° |
| H2 | C5 | N | H4 | 20.0° | 120.0° |
| H3 | C5 | N | H4 | 140.0° | 120.0° |
