XDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C13 | sing | 1.40Å | 1.32Å | |
| F1 | C13 | sing | 1.40Å | 1.32Å | |
| C13 | F2 | sing | 1.40Å | 1.33Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| N2 | C12 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C1 | sing | 1.35Å | 1.37Å | |
| C1 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.34Å | 1.31Å | |
| C4 | C5 | sing | 1.47Å | 1.47Å | |
| CL2 | C10 | sing | 1.74Å | 1.80Å | |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.79Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C13 | F1 | 110.9° | 109.5° |
| F3 | C13 | F2 | 108.8° | 109.4° |
| F3 | C13 | C12 | 108.5° | 109.5° |
| F1 | C13 | F2 | 110.9° | 109.4° |
| F1 | C13 | C12 | 108.6° | 109.5° |
| F2 | C13 | C12 | 109.1° | 109.5° |
| C13 | C12 | N2 | 123.4° | 120.4° |
| C13 | C12 | C11 | 116.8° | 120.4° |
| C12 | N2 | C1 | 120.9° | 121.1° |
| N2 | C12 | C11 | 119.8° | 119.3° |
| N2 | C1 | O1 | 117.5° | 119.1° |
| N2 | C1 | N1 | 120.5° | 121.8° |
| C12 | C11 | C2 | 119.1° | 118.4° |
| C12 | C11 | H8 | 120.4° | 120.8° |
| O1 | C1 | N1 | 122.1° | 119.1° |
| C1 | O1 | H1 | 109.5° | 113.9° |
| C1 | N1 | C2 | 118.6° | 120.6° |
| C11 | C2 | N1 | 121.1° | 118.9° |
| C11 | C2 | C3 | 110.6° | 120.6° |
| C2 | C11 | H8 | 120.4° | 120.8° |
| N1 | C2 | C3 | 128.2° | 120.6° |
| C2 | C3 | C4 | 124.6° | 120.0° |
| C2 | C3 | H2 | 117.7° | 120.0° |
| C3 | C4 | C5 | 114.5° | 120.0° |
| C4 | C3 | H2 | 117.7° | 120.0° |
| C3 | C4 | H3 | 122.8° | 120.0° |
| C4 | C5 | C10 | 125.0° | 120.2° |
| C4 | C5 | C6 | 114.5° | 120.1° |
| C5 | C4 | H3 | 122.7° | 120.0° |
| CL2 | C10 | C5 | 125.4° | 120.1° |
| CL2 | C10 | C9 | 114.9° | 120.1° |
| C10 | C5 | C6 | 119.9° | 119.7° |
| C5 | C10 | C9 | 119.7° | 119.9° |
| C5 | C6 | C7 | 119.6° | 119.9° |
| C5 | C6 | H5 | 120.2° | 120.0° |
| C10 | C9 | C8 | 119.8° | 120.1° |
| C10 | C9 | H7 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.8° | 120.2° |
| C7 | C6 | H5 | 120.2° | 120.1° |
| C6 | C7 | H6 | 119.6° | 119.9° |
| C9 | C8 | C7 | 120.0° | 120.3° |
| C9 | C8 | CL1 | 119.8° | 119.8° |
| C8 | C9 | H7 | 120.1° | 119.9° |
| C7 | C8 | CL1 | 120.2° | 119.9° |
| C8 | C7 | H6 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C13 | F1 | F2 | 121.0° | 120.0° |
| F3 | C13 | F1 | C12 | 119.1° | 120.0° |
| F3 | C13 | F2 | C12 | 118.2° | 120.0° |
| F3 | C13 | C12 | N2 | 70.0° | 125.0° |
| F3 | C13 | C12 | C11 | 109.7° | 55.5° |
| F1 | C13 | F2 | C12 | 119.5° | 120.0° |
| F1 | C13 | C12 | N2 | 50.6° | 115.0° |
| F1 | C13 | C12 | C11 | 129.6° | 64.5° |
| F2 | C13 | C12 | N2 | 171.6° | 5.0° |
| F2 | C13 | C12 | C11 | 8.7° | 175.5° |
| C13 | C12 | N2 | C11 | 179.7° | 179.5° |
| C13 | C12 | N2 | C1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C2 | 179.3° | 179.7° |
| C13 | C12 | C11 | H8 | 0.7° | 0.3° |
| C12 | N2 | C1 | O1 | 179.8° | 179.7° |
| C12 | N2 | C1 | N1 | 0.3° | 0.0° |
| N2 | C12 | C11 | C2 | 1.0° | 0.8° |
| N2 | C12 | C11 | H8 | 179.0° | 179.8° |
| C1 | N2 | C12 | C11 | 0.3° | 0.5° |
| N2 | C1 | O1 | N1 | 180.0° | 179.8° |
| N2 | C1 | N1 | C2 | 0.9° | 0.2° |
| N2 | C1 | O1 | H1 | 0.0° | 89.7° |
| C12 | C11 | C2 | H8 | 180.0° | 179.4° |
| C12 | C11 | C2 | N1 | 1.7° | 0.5° |
| C12 | C11 | C2 | C3 | 178.1° | 179.5° |
| O1 | C1 | N1 | C2 | 179.1° | 180.0° |
| C1 | N1 | C2 | C11 | 1.6° | 0.0° |
| C1 | N1 | C2 | C3 | 177.4° | 180.0° |
| N1 | C1 | O1 | H1 | 180.0° | 90.1° |
| C11 | C2 | N1 | C3 | 175.8° | 179.9° |
| C11 | C2 | C3 | C4 | 167.7° | 180.0° |
| C11 | C2 | C3 | H2 | 12.3° | 0.0° |
| N1 | C2 | C3 | C4 | 8.4° | 0.0° |
| N1 | C2 | C3 | H2 | 171.5° | 180.0° |
| N1 | C2 | C11 | H8 | 178.3° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 172.3° | 180.0° |
| C2 | C3 | C4 | H3 | 7.7° | 0.0° |
| C3 | C2 | C11 | H8 | 1.8° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C10 | 27.5° | 180.0° |
| C3 | C4 | C5 | C6 | 144.0° | 0.2° |
| C4 | C5 | C10 | CL2 | 8.0° | 0.0° |
| C4 | C5 | C10 | C6 | 171.0° | 179.8° |
| C4 | C5 | C10 | C9 | 173.8° | 179.6° |
| C4 | C5 | C6 | C7 | 174.8° | 180.0° |
| C5 | C4 | C3 | H2 | 7.7° | 0.1° |
| C4 | C5 | C6 | H5 | 5.2° | 0.0° |
| CL2 | C10 | C5 | C9 | 178.2° | 179.7° |
| CL2 | C10 | C5 | C6 | 179.0° | 179.8° |
| CL2 | C10 | C9 | C8 | 179.7° | 179.7° |
| CL2 | C10 | C9 | H7 | 0.3° | 0.0° |
| C10 | C5 | C6 | C7 | 2.9° | 0.2° |
| C5 | C10 | C9 | C8 | 1.3° | 0.6° |
| C10 | C5 | C4 | H3 | 152.5° | 0.1° |
| C10 | C5 | C6 | H5 | 177.1° | 179.8° |
| C5 | C10 | C9 | H7 | 178.7° | 179.6° |
| C6 | C5 | C10 | C9 | 2.8° | 0.6° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.5° | 0.1° |
| C6 | C5 | C4 | H3 | 36.1° | 179.7° |
| C5 | C6 | C7 | H6 | 178.5° | 179.9° |
| C10 | C9 | C8 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.1° | 0.3° |
| C10 | C9 | C8 | CL1 | 179.4° | 179.7° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL1 | 179.3° | 180.0° |
| C9 | C8 | C7 | CL1 | 179.3° | 180.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 178.5° | 180.0° |
| C7 | C8 | C9 | H7 | 179.9° | 179.9° |
| CL1 | C8 | C7 | H6 | 0.7° | 0.0° |
| CL1 | C8 | C9 | H7 | 0.6° | 0.1° |
| H2 | C3 | C4 | H3 | 172.3° | 180.0° |
| H5 | C6 | C7 | H6 | 1.5° | 0.0° |
