XE0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C13 | sing | 1.40Å | 1.32Å | |
| F3 | C13 | sing | 1.40Å | 1.32Å | |
| C13 | F1 | sing | 1.40Å | 1.32Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| O | C1 | sing | 1.35Å | 1.36Å | |
| C1 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C11 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| CL2 | C10 | sing | 1.74Å | 1.79Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.81Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| O | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C13 | F3 | 110.3° | 109.5° |
| F2 | C13 | F1 | 109.0° | 109.5° |
| F2 | C13 | C12 | 108.5° | 109.5° |
| F3 | C13 | F1 | 111.1° | 109.4° |
| F3 | C13 | C12 | 108.7° | 109.5° |
| F1 | C13 | C12 | 109.1° | 109.4° |
| C13 | C12 | N2 | 122.2° | 120.4° |
| C13 | C12 | C11 | 118.1° | 120.4° |
| C12 | N2 | C1 | 120.8° | 120.8° |
| N2 | C12 | C11 | 119.7° | 119.2° |
| N2 | C1 | O | 117.1° | 119.2° |
| N2 | C1 | N1 | 120.7° | 121.6° |
| C12 | C11 | C2 | 119.7° | 118.6° |
| C12 | C11 | H6 | 120.1° | 120.7° |
| O | C1 | N1 | 122.1° | 119.2° |
| C1 | O | H7 | 109.5° | 114.0° |
| C1 | N1 | C2 | 119.0° | 120.8° |
| C11 | C2 | N1 | 120.1° | 119.1° |
| C11 | C2 | C3 | 113.3° | 120.4° |
| C2 | C11 | H6 | 120.1° | 120.7° |
| N1 | C2 | C3 | 126.5° | 120.4° |
| C2 | C3 | C4 | 118.4° | 109.4° |
| C2 | C3 | H1 | 107.2° | 109.4° |
| C2 | C3 | H2 | 107.2° | 109.5° |
| C3 | C4 | C5 | 100.8° | 109.4° |
| C4 | C3 | H1 | 107.2° | 109.5° |
| C4 | C3 | H2 | 107.2° | 109.5° |
| C3 | C4 | H8 | 111.6° | 109.4° |
| C3 | C4 | H9 | 111.6° | 109.5° |
| C4 | C5 | C10 | 121.6° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C5 | C4 | H8 | 111.6° | 109.5° |
| C5 | C4 | H9 | 111.6° | 109.5° |
| CL2 | C10 | C5 | 122.5° | 120.0° |
| CL2 | C10 | C9 | 117.1° | 120.0° |
| C10 | C5 | C6 | 119.3° | 120.0° |
| C5 | C10 | C9 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C10 | C9 | H5 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | H3 | 120.0° | 120.0° |
| C6 | C7 | H4 | 119.7° | 120.0° |
| C9 | C8 | C7 | 119.0° | 119.9° |
| C9 | C8 | CL1 | 119.5° | 120.0° |
| C8 | C9 | H5 | 119.7° | 120.0° |
| C7 | C8 | CL1 | 121.6° | 120.0° |
| C8 | C7 | H4 | 119.7° | 119.9° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C13 | F3 | F1 | 121.0° | 120.0° |
| F2 | C13 | F3 | C12 | 118.9° | 120.0° |
| F2 | C13 | F1 | C12 | 118.3° | 120.0° |
| F2 | C13 | C12 | N2 | 81.1° | 30.1° |
| F2 | C13 | C12 | C11 | 98.5° | 150.0° |
| F3 | C13 | F1 | C12 | 119.9° | 120.0° |
| F3 | C13 | C12 | N2 | 38.9° | 90.0° |
| F3 | C13 | C12 | C11 | 141.5° | 90.0° |
| F1 | C13 | C12 | N2 | 160.3° | 150.0° |
| F1 | C13 | C12 | C11 | 20.1° | 30.0° |
| C13 | C12 | N2 | C11 | 179.6° | 179.9° |
| C13 | C12 | N2 | C1 | 179.6° | 179.9° |
| C13 | C12 | C11 | C2 | 179.9° | 179.9° |
| C13 | C12 | C11 | H6 | 0.1° | 0.0° |
| C12 | N2 | C1 | O | 179.7° | 179.7° |
| C12 | N2 | C1 | N1 | 0.2° | 0.0° |
| N2 | C12 | C11 | C2 | 0.5° | 0.0° |
| N2 | C12 | C11 | H6 | 179.6° | 180.0° |
| C1 | N2 | C12 | C11 | 0.0° | 0.0° |
| N2 | C1 | O | N1 | 179.5° | 179.7° |
| N2 | C1 | N1 | C2 | 0.7° | 0.0° |
| N2 | C1 | O | H7 | 0.0° | 90.2° |
| C12 | C11 | C2 | H6 | 180.0° | 180.0° |
| C12 | C11 | C2 | N1 | 1.0° | 0.0° |
| C12 | C11 | C2 | C3 | 179.0° | 180.0° |
| O | C1 | N1 | C2 | 179.8° | 179.7° |
| C1 | N1 | C2 | C11 | 1.2° | 0.0° |
| C1 | N1 | C2 | C3 | 178.9° | 180.0° |
| N1 | C1 | O | H7 | 179.5° | 90.0° |
| C11 | C2 | N1 | C3 | 177.7° | 180.0° |
| C11 | C2 | C3 | C4 | 132.0° | 125.0° |
| C11 | C2 | C3 | H1 | 106.8° | 115.0° |
| C11 | C2 | C3 | H2 | 10.7° | 5.0° |
| N1 | C2 | C3 | C4 | 50.2° | 55.0° |
| N1 | C2 | C3 | H1 | 71.1° | 65.0° |
| N1 | C2 | C3 | H2 | 171.5° | 175.0° |
| N1 | C2 | C11 | H6 | 179.0° | 180.0° |
| C2 | C3 | C4 | H1 | 121.3° | 119.9° |
| C2 | C3 | C4 | H2 | 121.3° | 120.0° |
| C2 | C3 | C4 | C5 | 178.3° | 180.0° |
| C2 | C3 | H1 | H2 | 115.9° | 120.0° |
| C3 | C2 | C11 | H6 | 1.0° | 0.0° |
| C2 | C3 | C4 | H8 | 59.8° | 60.0° |
| C2 | C3 | C4 | H9 | 63.1° | 60.0° |
| C3 | C4 | C5 | H8 | 118.6° | 120.0° |
| C3 | C4 | C5 | H9 | 118.6° | 120.0° |
| C3 | C4 | C5 | C10 | 90.3° | 85.0° |
| C3 | C4 | C5 | C6 | 88.5° | 94.7° |
| C4 | C3 | H1 | H2 | 116.0° | 120.1° |
| C3 | C4 | H8 | H9 | 124.0° | 120.0° |
| C4 | C5 | C10 | CL2 | 0.4° | 0.2° |
| C4 | C5 | C10 | C6 | 178.8° | 179.7° |
| C4 | C5 | C10 | C9 | 179.9° | 179.8° |
| C4 | C5 | C6 | C7 | 179.9° | 179.8° |
| C5 | C4 | C3 | H1 | 60.4° | 60.1° |
| C5 | C4 | C3 | H2 | 57.1° | 60.0° |
| C4 | C5 | C6 | H3 | 0.1° | 0.3° |
| C5 | C4 | H8 | H9 | 124.1° | 120.1° |
| CL2 | C10 | C5 | C9 | 179.8° | 180.0° |
| CL2 | C10 | C5 | C6 | 179.1° | 180.0° |
| CL2 | C10 | C9 | C8 | 179.8° | 180.0° |
| CL2 | C10 | C9 | H5 | 0.2° | 0.1° |
| C10 | C5 | C6 | C7 | 1.3° | 0.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.1° |
| C10 | C5 | C6 | H3 | 178.7° | 180.0° |
| C5 | C10 | C9 | H5 | 179.6° | 180.0° |
| C10 | C5 | C4 | H8 | 28.3° | 35.0° |
| C10 | C5 | C4 | H9 | 151.2° | 155.0° |
| C6 | C5 | C10 | C9 | 1.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.1° |
| C5 | C6 | C7 | H4 | 179.2° | 180.0° |
| C6 | C5 | C4 | H8 | 152.9° | 145.3° |
| C6 | C5 | C4 | H9 | 30.1° | 25.3° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | CL1 | 179.6° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL1 | 179.5° | 179.9° |
| C9 | C8 | C7 | CL1 | 179.6° | 179.9° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C7 | C6 | H3 | 179.2° | 180.0° |
| C7 | C8 | C9 | H5 | 179.9° | 180.0° |
| CL1 | C8 | C7 | H4 | 0.5° | 0.1° |
| CL1 | C8 | C9 | H5 | 0.4° | 0.2° |
| H1 | C3 | C4 | H8 | 179.0° | 180.0° |
| H1 | C3 | C4 | H9 | 58.2° | 60.0° |
| H2 | C3 | C4 | H8 | 61.5° | 60.0° |
| H2 | C3 | C4 | H9 | 175.7° | 180.0° |
| H3 | C6 | C7 | H4 | 0.8° | 0.1° |
