WJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.58Å | |
| C01 | C03 | sing | 1.53Å | 1.52Å | |
| C01 | C04 | sing | 1.51Å | 1.54Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C06 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | C09 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | O10 | sing | 1.43Å | 1.40Å | |
| C03 | F11 | sing | 1.40Å | 1.32Å | |
| C03 | F12 | sing | 1.40Å | 1.34Å | |
| C03 | F13 | sing | 1.40Å | 1.30Å | |
| C02 | F14 | sing | 1.40Å | 1.33Å | |
| C02 | F15 | sing | 1.40Å | 1.36Å | |
| C02 | F16 | sing | 1.40Å | 1.32Å | |
| C07 | CL17 | sing | 1.74Å | 1.70Å | |
| C06 | CL18 | sing | 1.74Å | 1.74Å | |
| C05 | O19 | sing | 1.36Å | 1.35Å | |
| C08 | H20 | sing | 1.08Å | 1.08Å | |
| C09 | H21 | sing | 1.08Å | 1.08Å | |
| O10 | H22 | sing | 0.97Å | 0.95Å | |
| O19 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 107.6° | 109.5° |
| C02 | C01 | C04 | 111.3° | 109.5° |
| C02 | C01 | O10 | 107.4° | 109.5° |
| C01 | C02 | F14 | 109.0° | 109.5° |
| C01 | C02 | F15 | 113.1° | 109.5° |
| C01 | C02 | F16 | 112.1° | 109.5° |
| C03 | C01 | C04 | 110.0° | 109.4° |
| C03 | C01 | O10 | 112.2° | 109.4° |
| C01 | C03 | F11 | 111.7° | 109.4° |
| C01 | C03 | F12 | 107.8° | 109.5° |
| C01 | C03 | F13 | 114.5° | 109.5° |
| C01 | C04 | C08 | 115.9° | 120.0° |
| C01 | C04 | C09 | 125.5° | 119.9° |
| C04 | C01 | O10 | 108.4° | 109.4° |
| C06 | C05 | C07 | 118.2° | 119.9° |
| C05 | C06 | C08 | 119.6° | 119.9° |
| C05 | C06 | CL18 | 119.9° | 120.0° |
| C06 | C05 | O19 | 121.7° | 120.1° |
| C05 | C07 | C09 | 121.8° | 119.9° |
| C05 | C07 | CL17 | 120.9° | 120.0° |
| C07 | C05 | O19 | 120.0° | 120.1° |
| C04 | C08 | C06 | 122.1° | 120.1° |
| C08 | C04 | C09 | 118.6° | 120.1° |
| C04 | C08 | H20 | 118.9° | 120.0° |
| C08 | C06 | CL18 | 120.5° | 120.0° |
| C06 | C08 | H20 | 119.0° | 119.9° |
| C04 | C09 | C07 | 119.4° | 120.1° |
| C04 | C09 | H21 | 120.3° | 120.0° |
| C09 | C07 | CL17 | 117.3° | 120.0° |
| C07 | C09 | H21 | 120.3° | 120.0° |
| C01 | O10 | H22 | 109.5° | 113.9° |
| F11 | C03 | F12 | 112.4° | 109.5° |
| F11 | C03 | F13 | 105.8° | 109.4° |
| F12 | C03 | F13 | 104.5° | 109.5° |
| F14 | C02 | F15 | 105.7° | 109.5° |
| F14 | C02 | F16 | 111.9° | 109.5° |
| F15 | C02 | F16 | 104.8° | 109.5° |
| C05 | O19 | H23 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 121.4° | 120.0° |
| C02 | C01 | C03 | O10 | 117.9° | 120.0° |
| C02 | C01 | C04 | O10 | 117.8° | 120.0° |
| C02 | C01 | C04 | C08 | 155.6° | 122.9° |
| C02 | C01 | C04 | C09 | 21.6° | 56.8° |
| C02 | C01 | C03 | F11 | 55.3° | 60.0° |
| C02 | C01 | C03 | F12 | 179.2° | 180.0° |
| C02 | C01 | C03 | F13 | 64.9° | 60.0° |
| C01 | C02 | F14 | F15 | 121.9° | 120.0° |
| C01 | C02 | F14 | F16 | 124.6° | 120.0° |
| C01 | C02 | F15 | F16 | 122.4° | 120.0° |
| C02 | C01 | O10 | H22 | 180.0° | 60.0° |
| C03 | C01 | C04 | O10 | 123.0° | 119.9° |
| C03 | C01 | C04 | C08 | 85.2° | 117.0° |
| C03 | C01 | C04 | C09 | 97.5° | 63.3° |
| C01 | C03 | F11 | F12 | 121.3° | 120.0° |
| C01 | C03 | F11 | F13 | 125.2° | 119.9° |
| C01 | C03 | F12 | F13 | 122.2° | 120.0° |
| C03 | C01 | C02 | F14 | 68.7° | 54.5° |
| C03 | C01 | C02 | F15 | 174.1° | 174.4° |
| C03 | C01 | C02 | F16 | 55.8° | 65.6° |
| C03 | C01 | O10 | H22 | 62.0° | 180.0° |
| C01 | C04 | C08 | C09 | 177.5° | 179.7° |
| C01 | C04 | C08 | C06 | 174.7° | 180.0° |
| C01 | C04 | C09 | C07 | 174.5° | 179.9° |
| C04 | C01 | C03 | F11 | 66.1° | 180.0° |
| C04 | C01 | C03 | F12 | 57.8° | 60.0° |
| C04 | C01 | C03 | F13 | 173.7° | 60.1° |
| C04 | C01 | C02 | F14 | 170.7° | 65.5° |
| C04 | C01 | C02 | F15 | 53.5° | 54.5° |
| C04 | C01 | C02 | F16 | 64.8° | 174.4° |
| C01 | C04 | C08 | H20 | 5.3° | 0.1° |
| C01 | C04 | C09 | H21 | 5.5° | 0.0° |
| C04 | C01 | O10 | H22 | 59.7° | 60.1° |
| C06 | C05 | C07 | O19 | 179.7° | 179.8° |
| C05 | C06 | C08 | C04 | 1.5° | 0.1° |
| C05 | C06 | C08 | CL18 | 177.6° | 179.8° |
| C06 | C05 | C07 | C09 | 5.6° | 0.3° |
| C06 | C05 | C07 | CL17 | 175.9° | 180.0° |
| C05 | C06 | C08 | H20 | 178.5° | 180.0° |
| C06 | C05 | O19 | H23 | 180.0° | 90.0° |
| C07 | C05 | C06 | C08 | 5.5° | 0.2° |
| C05 | C07 | C09 | C04 | 1.4° | 0.1° |
| C05 | C07 | C09 | CL17 | 178.6° | 179.7° |
| C07 | C05 | C06 | CL18 | 172.1° | 180.0° |
| C05 | C07 | C09 | H21 | 178.6° | 180.0° |
| C07 | C05 | O19 | H23 | 0.3° | 89.8° |
| C04 | C08 | C06 | H20 | 180.0° | 180.0° |
| C08 | C04 | C09 | C07 | 2.7° | 0.2° |
| C08 | C04 | C01 | O10 | 37.8° | 2.9° |
| C04 | C08 | C06 | CL18 | 176.1° | 179.8° |
| C08 | C04 | C09 | H21 | 177.3° | 179.7° |
| C06 | C08 | C04 | C09 | 2.7° | 0.3° |
| C08 | C06 | C05 | O19 | 174.2° | 180.0° |
| C04 | C09 | C07 | H21 | 180.0° | 180.0° |
| C09 | C04 | C01 | O10 | 139.5° | 176.8° |
| C04 | C09 | C07 | CL17 | 180.0° | 179.7° |
| C09 | C04 | C08 | H20 | 177.3° | 179.7° |
| C09 | C07 | C05 | O19 | 174.2° | 179.9° |
| O10 | C01 | C03 | F11 | 173.2° | 60.1° |
| O10 | C01 | C03 | F12 | 62.9° | 59.9° |
| O10 | C01 | C03 | F13 | 52.9° | 180.0° |
| O10 | C01 | C02 | F14 | 52.3° | 174.5° |
| O10 | C01 | C02 | F15 | 65.0° | 65.5° |
| O10 | C01 | C02 | F16 | 176.8° | 54.4° |
| F11 | C03 | F12 | F13 | 114.2° | 120.0° |
| F14 | C02 | F15 | F16 | 118.4° | 120.0° |
| CL17 | C07 | C05 | O19 | 4.4° | 0.2° |
| CL17 | C07 | C09 | H21 | 0.0° | 0.3° |
| CL18 | C06 | C05 | O19 | 8.2° | 0.2° |
| CL18 | C06 | C08 | H20 | 4.0° | 0.2° |
