XEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.38Å | |
| N2 | N1 | sing | 1.40Å | 1.36Å | |
| N1 | C5 | doub | 1.30Å | 1.28Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C13 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C9 | C10 | 118.5° | 119.9° |
| F1 | C9 | C8 | 118.3° | 119.9° |
| C10 | C9 | C8 | 123.2° | 120.2° |
| C9 | C10 | C11 | 118.6° | 120.0° |
| C9 | C10 | H11 | 120.7° | 120.0° |
| C9 | C8 | C7 | 118.7° | 120.0° |
| C9 | C8 | H10 | 120.7° | 120.0° |
| C10 | C11 | C6 | 119.7° | 119.9° |
| C11 | C10 | H11 | 120.7° | 120.0° |
| C10 | C11 | H12 | 120.1° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.0° |
| C8 | C7 | H9 | 120.1° | 120.0° |
| C7 | C8 | H10 | 120.7° | 120.0° |
| C11 | C6 | C7 | 120.0° | 119.9° |
| C11 | C6 | N2 | 120.4° | 120.0° |
| C6 | C11 | H12 | 120.1° | 120.1° |
| C7 | C6 | N2 | 119.5° | 120.0° |
| C6 | C7 | H9 | 120.1° | 120.1° |
| C6 | N2 | N1 | 119.5° | 120.0° |
| C6 | N2 | H8 | 120.3° | 120.0° |
| N2 | N1 | C5 | 117.3° | 120.0° |
| N1 | N2 | H8 | 120.3° | 120.0° |
| N1 | C5 | C4 | 119.8° | 120.0° |
| N1 | C5 | H3 | 120.1° | 120.0° |
| C13 | C12 | C4 | 121.0° | 119.9° |
| C12 | C13 | C1 | 119.0° | 120.1° |
| C13 | C12 | H5 | 119.5° | 120.1° |
| C12 | C13 | H6 | 120.5° | 119.9° |
| C12 | C4 | C5 | 119.8° | 120.2° |
| C12 | C4 | C3 | 118.6° | 119.7° |
| C4 | C12 | H5 | 119.5° | 120.1° |
| C5 | C4 | C3 | 121.6° | 120.1° |
| C4 | C5 | H3 | 120.1° | 120.0° |
| C13 | C1 | C2 | 121.6° | 120.3° |
| C13 | C1 | CL1 | 119.1° | 119.8° |
| C1 | C13 | H6 | 120.5° | 120.0° |
| C4 | C3 | C2 | 120.7° | 119.9° |
| C4 | C3 | H2 | 119.7° | 120.1° |
| C2 | C1 | CL1 | 119.4° | 119.9° |
| C1 | C2 | C3 | 119.1° | 120.1° |
| C1 | C2 | H1 | 120.5° | 119.9° |
| C3 | C2 | H1 | 120.5° | 119.9° |
| C2 | C3 | H2 | 119.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C9 | C10 | C8 | 179.7° | 179.7° |
| F1 | C9 | C10 | C11 | 179.4° | 180.0° |
| F1 | C9 | C8 | C7 | 179.6° | 179.7° |
| F1 | C9 | C8 | H10 | 0.4° | 0.3° |
| F1 | C9 | C10 | H11 | 0.6° | 0.3° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.6° |
| C10 | C9 | C8 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H12 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.3° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H9 | 179.5° | 179.9° |
| C8 | C9 | C10 | H11 | 179.7° | 180.0° |
| C10 | C11 | C6 | H12 | 180.0° | 179.4° |
| C10 | C11 | C6 | C7 | 0.7° | 0.6° |
| C10 | C11 | C6 | N2 | 179.3° | 179.7° |
| C8 | C7 | C6 | C11 | 0.9° | 0.3° |
| C8 | C7 | C6 | H9 | 180.0° | 179.9° |
| C8 | C7 | C6 | N2 | 179.5° | 180.0° |
| C11 | C6 | C7 | N2 | 178.6° | 179.7° |
| C11 | C6 | N2 | N1 | 145.2° | 0.3° |
| C11 | C6 | N2 | H8 | 34.8° | 179.7° |
| C11 | C6 | C7 | H9 | 179.1° | 179.8° |
| C6 | C11 | C10 | H11 | 179.9° | 179.7° |
| C7 | C6 | N2 | N1 | 33.4° | 180.0° |
| C7 | C6 | N2 | H8 | 146.6° | 0.0° |
| C6 | C7 | C8 | H10 | 179.5° | 180.0° |
| C7 | C6 | C11 | H12 | 179.3° | 180.0° |
| C6 | N2 | N1 | H8 | 179.9° | 180.0° |
| C6 | N2 | N1 | C5 | 123.6° | 180.0° |
| N2 | C6 | C7 | H9 | 0.5° | 0.1° |
| N2 | C6 | C11 | H12 | 0.7° | 0.3° |
| N2 | N1 | C5 | C4 | 148.0° | 180.0° |
| N2 | N1 | C5 | H3 | 32.0° | 0.0° |
| N1 | C5 | C4 | C12 | 32.4° | 0.1° |
| N1 | C5 | C4 | H3 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 146.0° | 180.0° |
| C5 | N1 | N2 | H8 | 56.4° | 0.0° |
| C13 | C12 | C4 | H5 | 180.0° | 179.6° |
| C13 | C12 | C4 | C5 | 179.2° | 179.7° |
| C12 | C13 | C1 | H6 | 180.0° | 179.5° |
| C13 | C12 | C4 | C3 | 0.7° | 0.2° |
| C12 | C13 | C1 | C2 | 0.0° | 0.5° |
| C12 | C13 | C1 | CL1 | 179.9° | 179.8° |
| C12 | C4 | C5 | C3 | 178.4° | 179.9° |
| C4 | C12 | C13 | C1 | 0.3° | 0.5° |
| C12 | C4 | C3 | C2 | 0.7° | 0.0° |
| C12 | C4 | C3 | H2 | 179.3° | 180.0° |
| C12 | C4 | C5 | H3 | 147.6° | 180.0° |
| C4 | C12 | C13 | H6 | 179.6° | 180.0° |
| C5 | C4 | C3 | C2 | 179.2° | 180.0° |
| C5 | C4 | C3 | H2 | 0.9° | 0.1° |
| C5 | C4 | C12 | H5 | 0.8° | 0.2° |
| C13 | C1 | C2 | CL1 | 179.9° | 179.7° |
| C13 | C1 | C2 | C3 | 0.1° | 0.3° |
| C13 | C1 | C2 | H1 | 179.9° | 179.7° |
| C1 | C13 | C12 | H5 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | H3 | 33.9° | 0.0° |
| C3 | C4 | C12 | H5 | 179.3° | 179.8° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.6° | 179.9° |
| C2 | C1 | C13 | H6 | 179.9° | 180.0° |
| CL1 | C1 | C2 | C3 | 179.9° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.0° | 0.0° |
| CL1 | C1 | C13 | H6 | 0.1° | 0.3° |
| H1 | C2 | C3 | H2 | 0.4° | 0.1° |
| H5 | C12 | C13 | H6 | 0.4° | 0.5° |
| H9 | C7 | C8 | H10 | 0.5° | 0.1° |
| H11 | C10 | C11 | H12 | 0.1° | 0.3° |
