WCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C8 | sing | 1.40Å | 1.26Å | |
| F1 | C8 | sing | 1.40Å | 1.20Å | |
| F | C8 | sing | 1.40Å | 1.29Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | O2 | sing | 1.43Å | 1.35Å | |
| C7 | C6 | sing | 1.53Å | 1.48Å | |
| C6 | C5 | sing | 1.53Å | 1.46Å | |
| C5 | N1 | sing | 1.46Å | 1.43Å | |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O1 | doub | 1.22Å | 1.20Å | |
| C4 | C3 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | doub | 1.37Å | 1.36Å | Aromatic |
| C3 | O | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.45Å | Aromatic |
| O | N | sing | 1.21Å | 1.29Å | Aromatic |
| C1 | N | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C8 | F1 | 103.5° | 109.4° |
| F2 | C8 | F | 108.6° | 109.5° |
| F2 | C8 | C7 | 114.6° | 109.5° |
| F1 | C8 | F | 100.4° | 109.4° |
| F1 | C8 | C7 | 112.9° | 109.5° |
| F | C8 | C7 | 115.2° | 109.5° |
| C8 | C7 | O2 | 108.5° | 109.5° |
| C8 | C7 | C6 | 108.0° | 109.5° |
| C8 | C7 | H2 | 110.4° | 109.5° |
| O2 | C7 | C6 | 105.5° | 109.5° |
| O2 | C7 | H2 | 113.1° | 109.5° |
| C7 | O2 | H8 | 109.5° | 114.0° |
| C7 | C6 | C5 | 102.3° | 109.5° |
| C6 | C7 | H2 | 111.1° | 109.4° |
| C7 | C6 | H5 | 111.2° | 109.5° |
| C7 | C6 | H6 | 111.2° | 109.5° |
| C6 | C5 | N1 | 112.7° | 109.5° |
| C6 | C5 | H3 | 108.7° | 109.5° |
| C6 | C5 | H4 | 108.7° | 109.5° |
| C5 | C6 | H5 | 111.2° | 109.4° |
| C5 | C6 | H6 | 111.3° | 109.5° |
| C5 | N1 | C4 | 123.4° | 120.0° |
| C5 | N1 | H1 | 118.3° | 120.0° |
| N1 | C5 | H3 | 108.7° | 109.5° |
| N1 | C5 | H4 | 108.6° | 109.5° |
| N1 | C4 | O1 | 122.8° | 120.0° |
| N1 | C4 | C3 | 115.4° | 120.0° |
| C4 | N1 | H1 | 118.3° | 120.0° |
| O1 | C4 | C3 | 121.8° | 120.0° |
| C4 | C3 | C2 | 132.1° | 127.0° |
| C4 | C3 | O | 121.7° | 126.9° |
| C2 | C3 | O | 106.2° | 106.1° |
| C3 | C2 | C1 | 104.8° | 103.9° |
| C3 | C2 | H7 | 127.6° | 128.0° |
| C3 | O | N | 112.3° | 111.5° |
| C2 | C1 | N | 107.5° | 106.6° |
| C2 | C1 | C | 128.0° | 126.7° |
| C1 | C2 | H7 | 127.6° | 128.1° |
| O | N | C1 | 109.1° | 112.0° |
| N | C1 | C | 124.4° | 126.7° |
| C1 | C | H9 | 109.5° | 109.4° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.4° |
| H9 | C | H10 | 109.4° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C8 | F1 | F | 112.2° | 119.9° |
| F2 | C8 | F1 | C7 | 124.6° | 120.1° |
| F2 | C8 | F | C7 | 130.2° | 120.1° |
| F2 | C8 | C7 | O2 | 39.6° | 60.0° |
| F2 | C8 | C7 | C6 | 74.2° | 180.0° |
| F2 | C8 | C7 | H2 | 164.1° | 60.1° |
| F1 | C8 | F | C7 | 121.6° | 120.0° |
| F1 | C8 | C7 | O2 | 157.9° | 60.0° |
| F1 | C8 | C7 | C6 | 44.0° | 60.0° |
| F1 | C8 | C7 | H2 | 77.7° | 180.0° |
| F | C8 | C7 | O2 | 87.5° | 180.0° |
| F | C8 | C7 | C6 | 158.6° | 60.0° |
| F | C8 | C7 | H2 | 36.9° | 60.0° |
| C8 | C7 | O2 | C6 | 115.5° | 120.0° |
| C8 | C7 | O2 | H2 | 122.8° | 120.0° |
| C8 | C7 | C6 | H2 | 121.2° | 120.0° |
| C8 | C7 | C6 | C5 | 176.1° | 175.0° |
| C8 | C7 | C6 | H5 | 65.1° | 65.0° |
| C8 | C7 | C6 | H6 | 57.2° | 54.9° |
| C8 | C7 | O2 | H8 | 180.0° | 60.0° |
| O2 | C7 | C6 | H2 | 123.0° | 119.9° |
| O2 | C7 | C6 | C5 | 68.0° | 65.0° |
| O2 | C7 | C6 | H5 | 50.8° | 55.0° |
| O2 | C7 | C6 | H6 | 173.1° | 175.0° |
| C7 | C6 | C5 | H5 | 118.8° | 120.0° |
| C7 | C6 | C5 | H6 | 118.9° | 120.1° |
| C7 | C6 | C5 | N1 | 55.6° | 180.0° |
| C7 | C6 | C5 | H3 | 64.9° | 60.0° |
| C7 | C6 | C5 | H4 | 176.1° | 60.0° |
| C7 | C6 | H5 | H6 | 123.3° | 120.0° |
| C6 | C7 | O2 | H8 | 64.5° | 60.1° |
| C6 | C5 | N1 | H3 | 120.5° | 120.0° |
| C6 | C5 | N1 | H4 | 120.5° | 120.0° |
| C6 | C5 | N1 | C4 | 120.6° | 180.0° |
| C6 | C5 | N1 | H1 | 59.4° | 0.3° |
| C5 | C6 | C7 | H2 | 54.9° | 55.0° |
| C6 | C5 | H3 | H4 | 118.5° | 120.0° |
| C5 | C6 | H5 | H6 | 123.3° | 120.0° |
| C5 | N1 | C4 | H1 | 180.0° | 179.7° |
| C5 | N1 | C4 | O1 | 1.4° | 0.3° |
| C5 | N1 | C4 | C3 | 178.1° | 179.8° |
| N1 | C5 | H3 | H4 | 118.5° | 120.0° |
| N1 | C5 | C6 | H5 | 174.5° | 60.0° |
| N1 | C5 | C6 | H6 | 63.2° | 60.0° |
| N1 | C4 | O1 | C3 | 179.5° | 179.9° |
| N1 | C4 | C3 | C2 | 2.6° | 180.0° |
| N1 | C4 | C3 | O | 177.0° | 0.3° |
| C4 | N1 | C5 | H3 | 0.1° | 60.0° |
| C4 | N1 | C5 | H4 | 119.0° | 60.0° |
| O1 | C4 | C3 | C2 | 176.9° | 0.1° |
| O1 | C4 | C3 | O | 3.5° | 179.8° |
| O1 | C4 | N1 | H1 | 178.6° | 179.9° |
| C4 | C3 | C2 | O | 179.7° | 179.7° |
| C4 | C3 | C2 | C1 | 179.7° | 179.9° |
| C4 | C3 | O | N | 179.5° | 179.9° |
| C3 | C4 | N1 | H1 | 1.9° | 0.0° |
| C4 | C3 | C2 | H7 | 0.2° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C2 | C3 | O | N | 0.2° | 0.4° |
| C3 | C2 | C1 | N | 0.3° | 0.0° |
| C3 | C2 | C1 | C | 178.2° | 179.7° |
| O | C3 | C2 | C1 | 0.1° | 0.2° |
| C3 | O | N | C1 | 0.5° | 0.4° |
| O | C3 | C2 | H7 | 179.9° | 179.8° |
| C2 | C1 | N | O | 0.5° | 0.2° |
| C2 | C1 | N | C | 178.6° | 179.7° |
| C2 | C1 | C | H9 | 178.3° | 89.7° |
| C2 | C1 | C | H10 | 58.4° | 30.3° |
| C2 | C1 | C | H11 | 61.6° | 150.3° |
| O | N | C1 | C | 178.1° | 180.0° |
| N | C1 | C2 | H7 | 179.6° | 180.0° |
| N | C1 | C | H9 | 0.0° | 90.0° |
| N | C1 | C | H10 | 120.0° | 150.0° |
| N | C1 | C | H11 | 120.0° | 30.0° |
| C | C1 | C2 | H7 | 1.8° | 0.3° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| H1 | N1 | C5 | H3 | 179.9° | 119.8° |
| H1 | N1 | C5 | H4 | 61.1° | 120.3° |
| H2 | C7 | C6 | H5 | 173.7° | 175.0° |
| H2 | C7 | C6 | H6 | 64.0° | 65.1° |
| H2 | C7 | O2 | H8 | 57.1° | 180.0° |
| H3 | C5 | C6 | H5 | 54.0° | 60.0° |
| H3 | C5 | C6 | H6 | 176.3° | 180.0° |
| H4 | C5 | C6 | H5 | 65.1° | 180.0° |
| H4 | C5 | C6 | H6 | 57.2° | 60.1° |
| H9 | C | H10 | H11 | 120.0° | 120.1° |
