WD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C9 | sing | 1.40Å | 1.34Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | F1 | sing | 1.40Å | 1.32Å | |
| C9 | C2 | sing | 1.51Å | 1.53Å | |
| C9 | F | sing | 1.40Å | 1.34Å | |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| N | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.39Å | 1.42Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C9 | F1 | 109.1° | 109.5° |
| F2 | C9 | C2 | 108.1° | 109.5° |
| F2 | C9 | F | 108.0° | 109.4° |
| C | C1 | C2 | 119.1° | 119.3° |
| C1 | C | N | 121.5° | 120.8° |
| C | C1 | H1 | 120.5° | 120.3° |
| C1 | C | H3 | 119.2° | 119.6° |
| C1 | C2 | C9 | 119.4° | 120.7° |
| C1 | C2 | C3 | 118.5° | 118.5° |
| C2 | C1 | H1 | 120.4° | 120.4° |
| C | N | C4 | 121.9° | 121.6° |
| N | C | H3 | 119.3° | 119.6° |
| F1 | C9 | C2 | 109.6° | 109.5° |
| F1 | C9 | F | 108.7° | 109.5° |
| C2 | C9 | F | 113.4° | 109.5° |
| C9 | C2 | C3 | 122.0° | 120.7° |
| C2 | C3 | C4 | 120.9° | 119.1° |
| C2 | C3 | H2 | 119.5° | 120.5° |
| N | C4 | C3 | 118.1° | 120.6° |
| N | C4 | N1 | 119.0° | 119.7° |
| C3 | C4 | N1 | 122.9° | 119.7° |
| C4 | C3 | H2 | 119.6° | 120.5° |
| C4 | N1 | C5 | 115.9° | 111.0° |
| C4 | N1 | C8 | 121.8° | 111.0° |
| C5 | N1 | C8 | 122.1° | 110.9° |
| N1 | C5 | C6 | 112.0° | 109.3° |
| N1 | C5 | H12 | 108.8° | 109.5° |
| N1 | C5 | H13 | 108.8° | 109.5° |
| N1 | C8 | C7 | 113.7° | 109.4° |
| N1 | C8 | H4 | 108.4° | 109.5° |
| N1 | C8 | H5 | 108.4° | 109.5° |
| C5 | C6 | N2 | 111.7° | 109.4° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| C5 | C6 | H11 | 108.9° | 109.5° |
| C6 | C5 | H12 | 108.8° | 109.5° |
| C6 | C5 | H13 | 108.8° | 109.5° |
| C8 | C7 | N2 | 110.3° | 109.4° |
| C7 | C8 | H4 | 108.4° | 109.5° |
| C7 | C8 | H5 | 108.4° | 109.5° |
| C8 | C7 | H6 | 109.3° | 109.5° |
| C8 | C7 | H7 | 109.3° | 109.5° |
| C6 | N2 | C7 | 107.4° | 110.9° |
| C6 | N2 | H8 | 110.0° | 110.9° |
| N2 | C6 | H10 | 108.9° | 109.5° |
| N2 | C6 | H11 | 108.9° | 109.5° |
| N2 | C7 | H6 | 109.3° | 109.5° |
| N2 | C7 | H7 | 109.3° | 109.5° |
| C7 | N2 | H8 | 110.0° | 111.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.4° |
| H12 | C5 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C9 | C2 | C1 | 50.5° | 89.8° |
| F2 | C9 | F1 | C2 | 118.1° | 120.0° |
| F2 | C9 | F1 | F | 117.5° | 120.0° |
| F2 | C9 | C2 | F | 119.7° | 120.0° |
| F2 | C9 | C2 | C3 | 127.0° | 90.1° |
| C | C1 | C2 | H1 | 180.0° | 179.9° |
| C1 | C | N | H3 | 180.0° | 180.0° |
| C | C1 | C2 | C9 | 178.8° | 180.0° |
| C | C1 | C2 | C3 | 1.2° | 0.1° |
| C1 | C | N | C4 | 1.6° | 0.3° |
| C2 | C1 | C | N | 1.0° | 0.1° |
| C1 | C2 | C9 | F1 | 68.2° | 30.2° |
| C1 | C2 | C9 | C3 | 177.5° | 179.8° |
| C1 | C2 | C9 | F | 170.2° | 150.2° |
| C1 | C2 | C3 | C4 | 2.0° | 0.2° |
| C1 | C2 | C3 | H2 | 178.0° | 179.8° |
| C2 | C1 | C | H3 | 179.0° | 180.0° |
| C | N | C4 | C3 | 2.4° | 0.2° |
| C | N | C4 | N1 | 179.0° | 179.7° |
| N | C | C1 | H1 | 179.0° | 180.0° |
| F1 | C9 | C2 | F | 121.6° | 120.0° |
| F1 | C9 | C2 | C3 | 114.3° | 149.9° |
| C9 | C2 | C3 | C4 | 179.6° | 180.0° |
| C9 | C2 | C1 | H1 | 1.2° | 0.1° |
| C9 | C2 | C3 | H2 | 0.4° | 0.1° |
| F | C9 | C2 | C3 | 7.3° | 29.9° |
| C2 | C3 | C4 | N | 2.6° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 179.0° | 179.9° |
| C3 | C2 | C1 | H1 | 178.8° | 179.8° |
| N | C4 | C3 | N1 | 176.5° | 180.0° |
| N | C4 | N1 | C5 | 6.6° | 0.0° |
| N | C4 | N1 | C8 | 177.5° | 123.9° |
| N | C4 | C3 | H2 | 177.4° | 179.9° |
| C4 | N | C | H3 | 178.4° | 179.8° |
| C3 | C4 | N1 | C5 | 169.9° | 180.0° |
| C3 | C4 | N1 | C8 | 6.1° | 56.2° |
| C4 | N1 | C5 | C8 | 175.9° | 123.8° |
| C4 | N1 | C5 | C6 | 160.1° | 176.8° |
| C4 | N1 | C8 | C7 | 162.2° | 176.8° |
| N1 | C4 | C3 | H2 | 1.0° | 0.0° |
| C4 | N1 | C8 | H4 | 41.5° | 56.8° |
| C4 | N1 | C8 | H5 | 77.2° | 63.2° |
| C4 | N1 | C5 | H12 | 79.5° | 63.2° |
| C4 | N1 | C5 | H13 | 39.7° | 56.9° |
| N1 | C5 | C6 | H12 | 120.4° | 119.9° |
| N1 | C5 | C6 | H13 | 120.4° | 119.9° |
| C5 | N1 | C8 | C7 | 22.1° | 59.3° |
| N1 | C5 | C6 | N2 | 46.5° | 58.4° |
| C5 | N1 | C8 | H4 | 142.7° | 179.3° |
| C5 | N1 | C8 | H5 | 98.5° | 60.6° |
| N1 | C5 | C6 | H10 | 166.8° | 61.6° |
| N1 | C5 | C6 | H11 | 73.9° | 178.4° |
| N1 | C5 | H12 | H13 | 118.9° | 120.1° |
| C8 | N1 | C5 | C6 | 24.0° | 59.3° |
| N1 | C8 | C7 | H4 | 120.6° | 120.0° |
| N1 | C8 | C7 | H5 | 120.6° | 120.0° |
| N1 | C8 | C7 | N2 | 41.5° | 58.4° |
| N1 | C8 | H4 | H5 | 118.1° | 120.1° |
| N1 | C8 | C7 | H6 | 78.6° | 61.6° |
| N1 | C8 | C7 | H7 | 161.6° | 178.4° |
| C8 | N1 | C5 | H12 | 96.4° | 60.6° |
| C8 | N1 | C5 | H13 | 144.3° | 179.3° |
| C5 | C6 | N2 | H10 | 120.3° | 120.0° |
| C5 | C6 | N2 | H11 | 120.3° | 120.0° |
| C5 | C6 | N2 | C7 | 68.6° | 59.3° |
| C5 | C6 | N2 | H8 | 51.1° | 64.5° |
| C5 | C6 | H10 | H11 | 119.0° | 120.0° |
| C6 | C5 | H12 | H13 | 118.8° | 120.1° |
| C8 | C7 | N2 | C6 | 64.8° | 59.3° |
| C8 | C7 | N2 | H6 | 120.1° | 120.0° |
| C8 | C7 | N2 | H7 | 120.1° | 120.0° |
| C7 | C8 | H4 | H5 | 118.1° | 120.0° |
| C8 | C7 | H6 | H7 | 119.6° | 120.1° |
| C8 | C7 | N2 | H8 | 54.9° | 64.5° |
| C6 | N2 | C7 | H8 | 119.7° | 123.8° |
| C6 | N2 | C7 | H6 | 55.3° | 60.7° |
| C6 | N2 | C7 | H7 | 175.1° | 179.3° |
| N2 | C6 | H10 | H11 | 119.0° | 120.0° |
| N2 | C6 | C5 | H12 | 73.9° | 61.5° |
| N2 | C6 | C5 | H13 | 166.9° | 178.4° |
| N2 | C7 | C8 | H4 | 162.2° | 178.4° |
| N2 | C7 | C8 | H5 | 79.1° | 61.6° |
| N2 | C7 | H6 | H7 | 119.7° | 120.1° |
| C7 | N2 | C6 | H10 | 171.1° | 60.7° |
| C7 | N2 | C6 | H11 | 51.8° | 179.3° |
| H1 | C1 | C | H3 | 1.0° | 0.0° |
| H4 | C8 | C7 | H6 | 42.1° | 58.5° |
| H4 | C8 | C7 | H7 | 77.7° | 61.6° |
| H5 | C8 | C7 | H6 | 160.8° | 178.5° |
| H5 | C8 | C7 | H7 | 41.0° | 58.4° |
| H6 | C7 | N2 | H8 | 175.0° | 175.5° |
| H7 | C7 | N2 | H8 | 65.2° | 55.5° |
| H8 | N2 | C6 | H10 | 69.2° | 175.4° |
| H8 | N2 | C6 | H11 | 171.5° | 55.5° |
| H10 | C6 | C5 | H12 | 46.4° | 178.5° |
| H10 | C6 | C5 | H13 | 72.8° | 58.4° |
| H11 | C6 | C5 | H12 | 165.8° | 58.4° |
| H11 | C6 | C5 | H13 | 46.5° | 61.7° |
