XE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | O3 | sing | 1.34Å | 1.30Å | Aromatic |
| C9 | O3 | sing | 1.35Å | 1.30Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.53Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C15 | doub | 1.42Å | 1.36Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C15 | C2 | sing | 1.47Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | O2 | sing | 1.35Å | 1.40Å | |
| C2 | C1 | sing | 1.46Å | 1.53Å | |
| C1 | O1 | doub | 1.21Å | 1.07Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 104.7° | 107.0° |
| C11 | C10 | C9 | 105.2° | 106.7° |
| C11 | C10 | H10 | 127.4° | 126.7° |
| C10 | C11 | H11 | 127.6° | 126.4° |
| C11 | C12 | O3 | 109.5° | 108.7° |
| C12 | C11 | H11 | 127.7° | 126.6° |
| C11 | C12 | H12 | 125.2° | 125.7° |
| C10 | C9 | O3 | 109.1° | 108.1° |
| C10 | C9 | C8 | 125.7° | 125.9° |
| C9 | C10 | H10 | 127.4° | 126.6° |
| C12 | O3 | C9 | 111.4° | 109.4° |
| O3 | C12 | H12 | 125.3° | 125.7° |
| O3 | C9 | C8 | 125.1° | 125.9° |
| C9 | C8 | C7 | 120.4° | 119.8° |
| C9 | C8 | C13 | 119.6° | 119.8° |
| C8 | C7 | C6 | 120.0° | 119.5° |
| C7 | C8 | C13 | 120.0° | 120.4° |
| C8 | C7 | H7 | 120.0° | 120.2° |
| C7 | C6 | C5 | 120.2° | 121.1° |
| C7 | C6 | C15 | 119.9° | 119.4° |
| C6 | C7 | H7 | 120.0° | 120.3° |
| C8 | C13 | C14 | 120.0° | 120.8° |
| C8 | C13 | H13 | 120.0° | 119.6° |
| C6 | C5 | C4 | 119.8° | 120.9° |
| C5 | C6 | C15 | 119.9° | 119.6° |
| C6 | C5 | H5 | 120.1° | 119.6° |
| C5 | C4 | C3 | 120.4° | 121.8° |
| C5 | C4 | H4 | 119.8° | 119.1° |
| C4 | C5 | H5 | 120.1° | 119.5° |
| C6 | C15 | C14 | 119.9° | 120.0° |
| C6 | C15 | C2 | 120.1° | 118.8° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.6° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.3° |
| C4 | C3 | O2 | 120.0° | 119.9° |
| C3 | C4 | H4 | 119.8° | 119.1° |
| C14 | C15 | C2 | 120.0° | 121.2° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C15 | C2 | C3 | 119.9° | 118.5° |
| C15 | C2 | C1 | 120.1° | 120.7° |
| C2 | C3 | O2 | 120.2° | 119.8° |
| C3 | C2 | C1 | 120.0° | 120.8° |
| C3 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C1 | O1 | 109.6° | 119.9° |
| C2 | C1 | H1 | 125.2° | 120.1° |
| O1 | C1 | H1 | 125.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | O3 | 0.2° | 0.0° |
| C11 | C10 | C9 | O3 | 0.0° | 0.0° |
| C11 | C10 | C9 | C8 | 179.4° | 179.7° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | O3 | H12 | 180.0° | 179.9° |
| C11 | C12 | O3 | C9 | 0.2° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.7° |
| C10 | C9 | O3 | C12 | 0.1° | 0.0° |
| C10 | C9 | O3 | C8 | 179.4° | 179.7° |
| C10 | C9 | C8 | C7 | 5.5° | 180.0° |
| C10 | C9 | C8 | C13 | 175.2° | 0.5° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C12 | O3 | C9 | C8 | 179.5° | 179.7° |
| O3 | C12 | C11 | H11 | 179.8° | 179.9° |
| O3 | C9 | C8 | C7 | 173.8° | 0.3° |
| O3 | C9 | C8 | C13 | 5.6° | 179.2° |
| O3 | C9 | C10 | H10 | 180.0° | 179.8° |
| C9 | O3 | C12 | H12 | 179.8° | 180.0° |
| C9 | C8 | C7 | C13 | 179.4° | 179.5° |
| C9 | C8 | C7 | C6 | 179.7° | 180.0° |
| C9 | C8 | C13 | C14 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 0.6° | 0.0° |
| C9 | C8 | C13 | H13 | 0.4° | 0.2° |
| C9 | C8 | C7 | H7 | 0.3° | 0.5° |
| C8 | C7 | C6 | H7 | 180.0° | 179.5° |
| C8 | C7 | C6 | C5 | 179.8° | 179.7° |
| C8 | C7 | C6 | C15 | 0.2° | 0.3° |
| C7 | C8 | C13 | C14 | 0.3° | 0.5° |
| C7 | C8 | C13 | H13 | 179.7° | 179.7° |
| C6 | C7 | C8 | C13 | 0.4° | 0.5° |
| C7 | C6 | C5 | C15 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C15 | C14 | 0.0° | 0.1° |
| C7 | C6 | C15 | C2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H5 | 0.2° | 0.0° |
| C8 | C13 | C14 | H13 | 180.0° | 179.8° |
| C8 | C13 | C14 | C15 | 0.1° | 0.2° |
| C8 | C13 | C14 | H14 | 179.9° | 179.8° |
| C13 | C8 | C7 | H7 | 179.6° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C15 | C14 | 180.0° | 180.0° |
| C5 | C6 | C15 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C6 | C7 | H7 | 0.2° | 0.2° |
| C4 | C5 | C6 | C15 | 0.2° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C5 | C4 | C3 | O2 | 180.0° | 180.0° |
| C6 | C15 | C14 | C13 | 0.1° | 0.0° |
| C6 | C15 | C14 | C2 | 180.0° | 179.9° |
| C6 | C15 | C2 | C3 | 0.1° | 0.1° |
| C6 | C15 | C2 | C1 | 180.0° | 180.0° |
| C6 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C6 | C5 | H5 | 179.8° | 180.0° |
| C15 | C6 | C7 | H7 | 179.7° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C2 | 179.9° | 179.9° |
| C4 | C3 | C2 | C15 | 0.4° | 0.0° |
| C4 | C3 | C2 | O2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | O2 | HO2 | 180.0° | 90.0° |
| C14 | C15 | C2 | C3 | 179.9° | 180.0° |
| C14 | C15 | C2 | C1 | 0.0° | 0.1° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C2 | C3 | C1 | 179.8° | 179.9° |
| C15 | C2 | C3 | O2 | 179.8° | 179.9° |
| C15 | C2 | C1 | O1 | 0.1° | 180.0° |
| C15 | C2 | C1 | H1 | 179.9° | 0.2° |
| C2 | C15 | C14 | H14 | 0.1° | 0.1° |
| C3 | C2 | C1 | O1 | 180.0° | 0.1° |
| C3 | C2 | C1 | H1 | 0.0° | 179.7° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C2 | C3 | O2 | HO2 | 0.5° | 90.0° |
| O2 | C3 | C2 | C1 | 0.3° | 0.0° |
| O2 | C3 | C4 | H4 | 0.0° | 0.0° |
| C2 | C1 | O1 | H1 | 180.0° | 179.7° |
| H10 | C10 | C11 | H11 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
