W3B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C9 | sing | 1.40Å | 1.29Å | |
| O2 | C9 | sing | 1.43Å | 1.39Å | |
| O2 | C6 | sing | 1.36Å | 1.34Å | |
| C9 | F1 | sing | 1.40Å | 1.25Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.34Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| CL | C7 | sing | 1.74Å | 1.65Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.45Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.40Å | |
| C1 | O | sing | 1.34Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| N | C2 | sing | 1.46Å | 1.46Å | |
| O | C | sing | 1.45Å | 1.40Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C9 | O2 | 106.5° | 109.5° |
| F | C9 | F1 | 98.6° | 109.5° |
| F | C9 | H2 | 117.4° | 109.5° |
| C9 | O2 | C6 | 114.4° | 117.0° |
| O2 | C9 | F1 | 97.7° | 109.5° |
| O2 | C9 | H2 | 115.2° | 109.4° |
| O2 | C6 | C5 | 116.6° | 120.0° |
| O2 | C6 | C7 | 123.6° | 119.9° |
| F1 | C9 | H2 | 118.4° | 109.5° |
| C6 | C5 | C4 | 120.6° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.0° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C6 | C7 | CL | 116.2° | 120.0° |
| C6 | C7 | C8 | 123.2° | 120.0° |
| O1 | C1 | O | 113.2° | 120.0° |
| O1 | C1 | C2 | 123.3° | 120.0° |
| CL | C7 | C8 | 120.5° | 120.0° |
| C7 | C8 | C3 | 116.8° | 120.0° |
| C7 | C8 | H1 | 121.6° | 120.0° |
| C4 | C3 | C8 | 119.6° | 119.9° |
| C4 | C3 | N | 121.5° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C8 | C3 | N | 118.9° | 120.1° |
| C3 | C8 | H1 | 121.6° | 120.0° |
| C3 | N | C2 | 121.8° | 120.0° |
| C3 | N | H7 | 106.3° | 120.0° |
| O | C1 | C2 | 123.5° | 120.0° |
| C1 | O | C | 119.6° | 117.0° |
| C1 | C2 | N | 108.4° | 109.5° |
| C1 | C2 | H5 | 109.7° | 109.4° |
| C1 | C2 | H6 | 109.8° | 109.5° |
| N | C2 | H5 | 109.8° | 109.5° |
| N | C2 | H6 | 109.7° | 109.5° |
| C2 | N | H7 | 106.3° | 120.0° |
| O | C | H8 | 109.5° | 109.5° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C9 | O2 | F1 | 101.4° | 120.0° |
| F | C9 | O2 | H2 | 132.1° | 120.0° |
| F | C9 | O2 | C6 | 134.6° | 60.0° |
| F | C9 | F1 | H2 | 127.7° | 120.0° |
| O2 | C9 | F1 | H2 | 124.2° | 120.0° |
| C9 | O2 | C6 | C5 | 32.6° | 0.0° |
| C9 | O2 | C6 | C7 | 150.7° | 180.0° |
| C6 | O2 | C9 | F1 | 124.0° | 60.0° |
| O2 | C6 | C5 | C7 | 176.8° | 180.0° |
| O2 | C6 | C5 | C4 | 176.9° | 180.0° |
| O2 | C6 | C7 | CL | 3.4° | 0.3° |
| O2 | C6 | C7 | C8 | 176.2° | 180.0° |
| C6 | O2 | C9 | H2 | 2.5° | 180.0° |
| O2 | C6 | C5 | H3 | 3.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H4 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.5° | 0.0° |
| C5 | C4 | C3 | N | 178.3° | 180.0° |
| C6 | C7 | CL | C8 | 179.6° | 179.7° |
| C6 | C7 | C8 | C3 | 0.3° | 0.0° |
| C6 | C7 | C8 | H1 | 179.6° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| O1 | C1 | O | C2 | 179.3° | 180.0° |
| O1 | C1 | C2 | N | 14.5° | 0.1° |
| O1 | C1 | O | C | 178.9° | 0.0° |
| O1 | C1 | C2 | H5 | 105.4° | 120.0° |
| O1 | C1 | C2 | H6 | 134.3° | 120.0° |
| CL | C7 | C8 | C3 | 179.9° | 179.7° |
| CL | C7 | C8 | H1 | 0.1° | 0.3° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C7 | C8 | C3 | H1 | 180.0° | 180.0° |
| C7 | C8 | C3 | N | 178.7° | 180.0° |
| C4 | C3 | C8 | N | 178.9° | 179.9° |
| C4 | C3 | N | C2 | 37.9° | 180.0° |
| C4 | C3 | C8 | H1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.5° | 179.9° |
| C4 | C3 | N | H7 | 83.8° | 0.0° |
| C8 | C3 | N | C2 | 143.2° | 0.1° |
| C8 | C3 | C4 | H4 | 179.5° | 180.0° |
| C8 | C3 | N | H7 | 95.0° | 179.9° |
| C3 | N | C2 | C1 | 105.7° | 180.0° |
| C3 | N | C2 | H7 | 121.7° | 180.0° |
| N | C3 | C8 | H1 | 1.2° | 0.1° |
| N | C3 | C4 | H4 | 1.7° | 0.1° |
| C3 | N | C2 | H5 | 14.1° | 60.0° |
| C3 | N | C2 | H6 | 134.4° | 60.0° |
| O | C1 | C2 | N | 164.8° | 180.0° |
| O | C1 | C2 | H5 | 75.4° | 60.0° |
| O | C1 | C2 | H6 | 44.9° | 59.9° |
| C1 | O | C | H8 | 180.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 180.0° |
| C1 | C2 | N | H5 | 119.8° | 120.0° |
| C1 | C2 | N | H6 | 119.9° | 120.0° |
| C2 | C1 | O | C | 0.5° | 180.0° |
| C1 | C2 | H5 | H6 | 120.5° | 120.0° |
| C1 | C2 | N | H7 | 16.0° | 0.0° |
| N | C2 | H5 | H6 | 120.5° | 120.1° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| O | C | H8 | H10 | 120.0° | 120.1° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| H3 | C5 | C4 | H4 | 0.5° | 0.0° |
| H5 | C2 | N | H7 | 135.8° | 120.0° |
| H6 | C2 | N | H7 | 103.9° | 120.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
