XIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.26Å | |
| C2 | C3 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.36Å | |
| C12 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | O18 | doub | 1.21Å | 1.26Å | |
| C17 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 117.0° | 120.0° |
| O1 | C2 | O18 | 125.0° | 120.0° |
| C2 | O1 | H1 | 109.5° | 117.0° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C3 | C2 | O18 | 118.0° | 119.9° |
| C2 | C3 | C17 | 120.9° | 120.2° |
| C3 | C4 | C5 | 120.6° | 119.8° |
| C4 | C3 | C17 | 118.5° | 119.7° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | 121.1° | 120.2° |
| C5 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | H5 | 119.5° | 119.9° |
| C5 | C6 | C7 | 120.8° | 119.8° |
| C5 | C6 | C16 | 118.3° | 120.3° |
| C6 | C5 | H5 | 119.4° | 119.9° |
| C6 | C7 | C8 | 113.9° | 109.5° |
| C7 | C6 | C16 | 120.9° | 119.9° |
| C6 | C7 | H7B | 108.4° | 109.5° |
| C6 | C7 | H7A | 108.4° | 109.5° |
| C7 | C8 | C9 | 111.6° | 109.5° |
| C7 | C8 | H8A | 108.9° | 109.4° |
| C7 | C8 | H8B | 108.9° | 109.4° |
| C8 | C7 | H7B | 108.4° | 109.4° |
| C8 | C7 | H7A | 108.3° | 109.5° |
| C8 | C9 | C10 | 120.9° | 119.9° |
| C8 | C9 | C15 | 120.6° | 120.0° |
| C9 | C8 | H8A | 109.0° | 109.5° |
| C9 | C8 | H8B | 108.9° | 109.5° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C10 | C9 | C15 | 118.3° | 120.1° |
| C9 | C10 | H10 | 119.4° | 119.9° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.1° |
| C11 | C12 | O13 | 120.7° | 120.1° |
| C11 | C12 | C14 | 119.6° | 119.9° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| O13 | C12 | C14 | 119.7° | 120.0° |
| C12 | O13 | H13 | 109.5° | 114.1° |
| C12 | C14 | C15 | 119.9° | 119.9° |
| C12 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C9 | 121.2° | 120.1° |
| C15 | C14 | H14 | 120.1° | 120.1° |
| C14 | C15 | H15 | 119.4° | 120.0° |
| C6 | C16 | C17 | 121.0° | 120.2° |
| C6 | C16 | H16 | 119.5° | 119.9° |
| C16 | C17 | C3 | 120.6° | 119.8° |
| C16 | C17 | H17 | 119.7° | 120.1° |
| C17 | C16 | H16 | 119.5° | 119.9° |
| C3 | C17 | H17 | 119.7° | 120.1° |
| C9 | C15 | H15 | 119.4° | 119.9° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H7B | C7 | H7A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | O18 | 179.7° | 179.9° |
| O1 | C2 | C3 | C4 | 6.2° | 0.0° |
| O1 | C2 | C3 | C17 | 175.2° | 180.0° |
| C2 | C3 | C4 | C17 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C17 | C16 | 178.6° | 179.7° |
| C2 | C3 | C17 | H17 | 1.5° | 0.0° |
| C2 | C3 | C4 | H4 | 1.5° | 0.0° |
| C3 | C2 | O1 | H1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C17 | C16 | 0.1° | 0.3° |
| C4 | C3 | C2 | O18 | 173.4° | 179.9° |
| C4 | C3 | C17 | H17 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 178.7° | 179.8° |
| C4 | C5 | C6 | C16 | 0.1° | 0.2° |
| C5 | C4 | C3 | C17 | 0.1° | 0.0° |
| C5 | C6 | C7 | C16 | 178.8° | 179.5° |
| C5 | C6 | C7 | C8 | 91.2° | 90.5° |
| C5 | C6 | C16 | C17 | 0.1° | 0.5° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C16 | H16 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7B | 148.1° | 149.6° |
| C5 | C6 | C7 | H7A | 29.4° | 29.5° |
| C6 | C7 | C8 | H7B | 120.7° | 120.0° |
| C6 | C7 | C8 | H7A | 120.6° | 120.0° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C7 | C6 | C16 | C17 | 178.7° | 180.0° |
| C6 | C7 | C8 | H8A | 59.0° | 60.0° |
| C6 | C7 | C8 | H8B | 60.4° | 60.0° |
| C7 | C6 | C5 | H5 | 1.3° | 0.2° |
| C7 | C6 | C16 | H16 | 1.3° | 0.5° |
| C6 | C7 | H7B | H7A | 118.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.3° | 120.0° |
| C7 | C8 | C9 | H8B | 120.3° | 120.0° |
| C7 | C8 | C9 | C10 | 100.5° | 90.0° |
| C8 | C7 | C6 | C16 | 90.0° | 90.0° |
| C7 | C8 | C9 | C15 | 75.0° | 90.0° |
| C7 | C8 | H8A | H8B | 119.0° | 120.0° |
| C8 | C7 | H7B | H7A | 118.0° | 120.0° |
| C8 | C9 | C10 | C15 | 175.6° | 180.0° |
| C8 | C9 | C10 | C11 | 175.5° | 180.0° |
| C8 | C9 | C15 | C14 | 175.5° | 179.5° |
| C9 | C8 | H8A | H8B | 119.1° | 120.0° |
| C8 | C9 | C10 | H10 | 4.5° | 0.2° |
| C8 | C9 | C15 | H15 | 4.5° | 0.3° |
| C9 | C8 | C7 | H7B | 60.0° | 60.0° |
| C9 | C8 | C7 | H7A | 58.7° | 60.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.0° | 0.2° |
| C10 | C9 | C15 | C14 | 0.1° | 0.5° |
| C10 | C9 | C8 | H8A | 139.2° | 150.1° |
| C10 | C9 | C8 | H8B | 19.8° | 30.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C9 | C15 | H15 | 179.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | O13 | 178.4° | 180.0° |
| C10 | C11 | C12 | C14 | 0.1° | 0.1° |
| C11 | C10 | C9 | C15 | 0.1° | 0.0° |
| C11 | C12 | O13 | C14 | 178.5° | 179.9° |
| C11 | C12 | C14 | C15 | 0.1° | 0.6° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C14 | H14 | 179.9° | 180.0° |
| C11 | C12 | O13 | H13 | 180.0° | 90.0° |
| O13 | C12 | C14 | C15 | 178.4° | 179.5° |
| O13 | C12 | C11 | H11 | 1.6° | 0.1° |
| O13 | C12 | C14 | H14 | 1.6° | 0.1° |
| C12 | C14 | C15 | H14 | 180.0° | 179.4° |
| C12 | C14 | C15 | C9 | 0.1° | 0.8° |
| C14 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C12 | O13 | H13 | 1.5° | 89.9° |
| C14 | C15 | C9 | H15 | 180.0° | 179.2° |
| C6 | C16 | C17 | H16 | 180.0° | 179.5° |
| C6 | C16 | C17 | C3 | 0.1° | 0.5° |
| C6 | C16 | C17 | H17 | 179.9° | 179.8° |
| C16 | C6 | C5 | H5 | 179.9° | 179.8° |
| C16 | C6 | C7 | H7B | 30.7° | 30.0° |
| C16 | C6 | C7 | H7A | 149.4° | 150.0° |
| C16 | C17 | C3 | H17 | 180.0° | 179.7° |
| O18 | C2 | C3 | C17 | 5.1° | 0.0° |
| O18 | C2 | O1 | H1 | 0.0° | 0.1° |
| C17 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C17 | C16 | H16 | 179.9° | 180.0° |
| C15 | C9 | C8 | H8A | 45.3° | 30.0° |
| C15 | C9 | C8 | H8B | 164.7° | 150.0° |
| C15 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C15 | C14 | H14 | 180.0° | 179.8° |
| H17 | C17 | C16 | H16 | 0.1° | 0.3° |
| H8A | C8 | C7 | H7B | 179.7° | 180.0° |
| H8A | C8 | C7 | H7A | 61.7° | 60.0° |
| H8B | C8 | C7 | H7B | 60.3° | 60.0° |
| H8B | C8 | C7 | H7A | 179.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.1° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.6° |
