95X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| F01 | C18 | sing | 1.35Å | 1.34Å | |
| CL01 | C19 | sing | 1.74Å | 1.73Å | |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | O01 | sing | 1.43Å | 1.44Å | |
| C15 | CL02 | sing | 1.74Å | 1.74Å | |
| O01 | C09 | sing | 1.36Å | 1.37Å | |
| C09 | C08 | doub | 1.37Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C07 | C02 | doub | 1.40Å | 1.44Å | Aromatic |
| C07 | C06 | sing | 1.42Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C06 | C05 | doub | 1.41Å | 1.40Å | Aromatic |
| C03 | C20 | sing | 1.47Å | 1.47Å | |
| C03 | C04 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.35Å | |
| O02 | C22 | doub | 1.22Å | 1.26Å | |
| C05 | C04 | sing | 1.36Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.46Å | 1.51Å | |
| C22 | O03 | sing | 1.35Å | 1.27Å | |
| C12 | H01 | sing | 1.09Å | 1.10Å | |
| C11 | H09 | sing | 1.08Å | 1.08Å | |
| C10 | H08 | sing | 1.08Å | 1.08Å | |
| C01 | H02 | sing | 1.09Å | 1.10Å | |
| C01 | H04 | sing | 1.09Å | 1.10Å | |
| C01 | H03 | sing | 1.09Å | 1.10Å | |
| C04 | H05 | sing | 1.08Å | 1.08Å | |
| C05 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | H07 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.08Å | 1.08Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C14 | 110.5° | 109.5° |
| C13 | C12 | O01 | 108.6° | 109.5° |
| C13 | C12 | H01 | 107.7° | 109.5° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| F01 | C18 | C19 | 121.4° | 120.0° |
| F01 | C18 | C17 | 117.2° | 120.0° |
| CL01 | C19 | C18 | 118.0° | 120.1° |
| CL01 | C19 | C14 | 121.2° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C18 | C19 | C14 | 120.8° | 119.9° |
| C18 | C17 | C16 | 119.0° | 120.0° |
| C18 | C17 | H14 | 120.5° | 120.0° |
| C19 | C14 | C12 | 120.3° | 120.0° |
| C19 | C14 | C15 | 116.6° | 120.0° |
| C17 | C16 | C15 | 120.4° | 120.1° |
| C17 | C16 | H13 | 119.8° | 120.0° |
| C16 | C17 | H14 | 120.5° | 120.0° |
| C12 | C14 | C15 | 123.1° | 120.0° |
| C14 | C12 | O01 | 113.6° | 109.5° |
| C14 | C12 | H01 | 107.5° | 109.5° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C14 | C15 | CL02 | 124.0° | 120.0° |
| C16 | C15 | CL02 | 114.2° | 120.0° |
| C15 | C16 | H13 | 119.8° | 120.0° |
| C12 | O01 | C09 | 117.5° | 117.0° |
| O01 | C12 | H01 | 108.7° | 109.5° |
| O01 | C09 | C08 | 125.2° | 119.6° |
| O01 | C09 | C10 | 115.2° | 119.6° |
| C08 | C09 | C10 | 119.6° | 120.8° |
| C09 | C08 | C07 | 122.8° | 119.7° |
| C09 | C08 | H07 | 118.6° | 120.2° |
| C09 | C10 | C11 | 119.7° | 120.9° |
| C09 | C10 | H08 | 120.2° | 119.6° |
| C08 | C07 | C02 | 122.5° | 121.1° |
| C08 | C07 | C06 | 116.6° | 119.4° |
| C07 | C08 | H07 | 118.6° | 120.1° |
| C01 | C02 | C07 | 118.9° | 120.2° |
| C01 | C02 | C03 | 122.7° | 120.3° |
| C02 | C01 | H02 | 109.5° | 109.5° |
| C02 | C01 | H04 | 109.5° | 109.5° |
| C02 | C01 | H03 | 109.4° | 109.5° |
| C10 | C11 | C06 | 120.6° | 119.8° |
| C10 | C11 | H09 | 119.7° | 120.1° |
| C11 | C10 | H08 | 120.1° | 119.5° |
| C02 | C07 | C06 | 120.9° | 119.5° |
| C07 | C02 | C03 | 118.5° | 119.4° |
| C07 | C06 | C11 | 120.7° | 119.4° |
| C07 | C06 | C05 | 118.9° | 119.6° |
| C02 | C03 | C20 | 123.0° | 119.8° |
| C02 | C03 | C04 | 119.3° | 120.4° |
| C11 | C06 | C05 | 120.4° | 121.0° |
| C06 | C11 | H09 | 119.7° | 120.1° |
| C06 | C05 | C04 | 120.7° | 120.1° |
| C06 | C05 | H06 | 119.6° | 119.9° |
| C20 | C03 | C04 | 117.7° | 119.8° |
| C03 | C20 | C21 | 120.2° | 120.0° |
| C03 | C20 | H15 | 119.9° | 120.0° |
| C03 | C04 | C05 | 121.7° | 120.8° |
| C03 | C04 | H05 | 119.2° | 119.6° |
| C20 | C21 | C22 | 122.5° | 120.0° |
| C21 | C20 | H15 | 119.9° | 120.0° |
| C20 | C21 | H16 | 118.7° | 120.0° |
| O02 | C22 | C21 | 116.3° | 120.0° |
| O02 | C22 | O03 | 127.6° | 120.0° |
| C05 | C04 | H05 | 119.1° | 119.6° |
| C04 | C05 | H06 | 119.6° | 119.9° |
| C21 | C22 | O03 | 116.1° | 120.0° |
| C22 | C21 | H16 | 118.7° | 120.0° |
| C22 | O03 | H1 | 109.5° | 114.0° |
| H02 | C01 | H04 | 109.5° | 109.5° |
| H02 | C01 | H03 | 109.5° | 109.5° |
| H04 | C01 | H03 | 109.5° | 109.5° |
| H12 | C13 | H11 | 109.5° | 109.5° |
| H12 | C13 | H10 | 109.5° | 109.4° |
| H11 | C13 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C14 | C19 | 94.2° | 74.7° |
| C13 | C12 | C14 | O01 | 122.4° | 120.0° |
| C13 | C12 | C14 | H01 | 117.2° | 120.0° |
| C13 | C12 | C14 | C15 | 86.0° | 105.0° |
| C13 | C12 | O01 | H01 | 116.9° | 120.0° |
| C13 | C12 | O01 | C09 | 154.6° | 84.6° |
| C12 | C13 | H12 | H11 | 120.0° | 120.0° |
| C12 | C13 | H12 | H10 | 120.0° | 119.9° |
| C12 | C13 | H11 | H10 | 120.0° | 120.0° |
| F01 | C18 | C19 | CL01 | 0.5° | 0.6° |
| F01 | C18 | C19 | C17 | 179.6° | 179.4° |
| F01 | C18 | C19 | C14 | 180.0° | 180.0° |
| F01 | C18 | C17 | C16 | 180.0° | 179.7° |
| F01 | C18 | C17 | H14 | 0.0° | 0.3° |
| CL01 | C19 | C18 | C14 | 179.5° | 179.4° |
| CL01 | C19 | C18 | C17 | 179.9° | 180.0° |
| CL01 | C19 | C14 | C12 | 0.1° | 0.3° |
| CL01 | C19 | C14 | C15 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 0.4° | 0.3° |
| C18 | C19 | C14 | C12 | 179.6° | 179.7° |
| C18 | C19 | C14 | C15 | 0.3° | 0.6° |
| C19 | C18 | C17 | H14 | 179.6° | 179.7° |
| C17 | C18 | C19 | C14 | 0.4° | 0.6° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H13 | 179.7° | 180.0° |
| C19 | C14 | C12 | C15 | 179.8° | 179.7° |
| C19 | C14 | C15 | C16 | 0.2° | 0.3° |
| C19 | C14 | C12 | O01 | 143.4° | 45.3° |
| C19 | C14 | C15 | CL02 | 179.8° | 179.7° |
| C19 | C14 | C12 | H01 | 23.0° | 165.3° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C17 | C16 | C15 | CL02 | 179.8° | 180.0° |
| C12 | C14 | C15 | C16 | 179.6° | 180.0° |
| C14 | C12 | O01 | H01 | 119.7° | 120.0° |
| C12 | C14 | C15 | CL02 | 0.4° | 0.0° |
| C14 | C12 | O01 | C09 | 82.0° | 155.5° |
| C14 | C12 | C13 | H12 | 180.0° | 60.0° |
| C14 | C12 | C13 | H11 | 60.0° | 60.0° |
| C14 | C12 | C13 | H10 | 60.0° | 180.0° |
| C14 | C15 | C16 | CL02 | 180.0° | 180.0° |
| C15 | C14 | C12 | O01 | 36.4° | 135.0° |
| C15 | C14 | C12 | H01 | 156.8° | 15.0° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H14 | 179.7° | 180.0° |
| C12 | O01 | C09 | C08 | 2.1° | 174.4° |
| C12 | O01 | C09 | C10 | 177.8° | 4.7° |
| O01 | C12 | C13 | H12 | 54.7° | 59.9° |
| O01 | C12 | C13 | H11 | 65.3° | 180.0° |
| O01 | C12 | C13 | H10 | 174.7° | 60.0° |
| CL02 | C15 | C16 | H13 | 0.2° | 0.0° |
| O01 | C09 | C08 | C10 | 179.9° | 179.2° |
| O01 | C09 | C08 | C07 | 180.0° | 180.0° |
| O01 | C09 | C10 | C11 | 180.0° | 179.7° |
| C09 | O01 | C12 | H01 | 37.7° | 35.4° |
| O01 | C09 | C10 | H08 | 0.0° | 0.2° |
| O01 | C09 | C08 | H07 | 0.0° | 0.6° |
| C09 | C08 | C07 | H07 | 180.0° | 179.4° |
| C08 | C09 | C10 | C11 | 0.0° | 0.5° |
| C09 | C08 | C07 | C02 | 180.0° | 179.4° |
| C09 | C08 | C07 | C06 | 0.1° | 0.6° |
| C08 | C09 | C10 | H08 | 180.0° | 179.4° |
| C10 | C09 | C08 | C07 | 0.1° | 0.8° |
| C09 | C10 | C11 | H08 | 180.0° | 179.9° |
| C09 | C10 | C11 | C06 | 0.1° | 0.0° |
| C09 | C10 | C11 | H09 | 179.9° | 179.7° |
| C10 | C09 | C08 | H07 | 179.9° | 179.8° |
| C08 | C07 | C02 | C01 | 0.0° | 0.0° |
| C08 | C07 | C02 | C06 | 179.8° | 180.0° |
| C08 | C07 | C02 | C03 | 179.6° | 180.0° |
| C08 | C07 | C06 | C11 | 0.2° | 0.1° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C01 | C02 | C07 | C03 | 179.6° | 180.0° |
| C01 | C02 | C07 | C06 | 179.9° | 180.0° |
| C01 | C02 | C03 | C20 | 1.6° | 0.0° |
| C01 | C02 | C03 | C04 | 179.7° | 180.0° |
| C02 | C01 | H02 | H04 | 120.0° | 120.0° |
| C02 | C01 | H02 | H03 | 120.0° | 120.0° |
| C02 | C01 | H04 | H03 | 120.0° | 120.0° |
| C10 | C11 | C06 | C07 | 0.1° | 0.2° |
| C10 | C11 | C06 | H09 | 180.0° | 179.8° |
| C10 | C11 | C06 | C05 | 179.8° | 179.7° |
| C02 | C07 | C06 | C11 | 180.0° | 179.9° |
| C02 | C07 | C06 | C05 | 0.1° | 0.1° |
| C07 | C02 | C03 | C20 | 178.8° | 180.0° |
| C07 | C02 | C03 | C04 | 0.7° | 0.0° |
| C07 | C02 | C01 | H02 | 89.8° | 90.0° |
| C07 | C02 | C01 | H04 | 150.2° | 30.0° |
| C07 | C02 | C01 | H03 | 30.2° | 150.0° |
| C02 | C07 | C08 | H07 | 0.0° | 0.0° |
| C06 | C07 | C02 | C03 | 0.2° | 0.0° |
| C07 | C06 | C11 | C05 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C11 | H09 | 179.9° | 180.0° |
| C07 | C06 | C05 | H06 | 179.7° | 180.0° |
| C06 | C07 | C08 | H07 | 179.9° | 180.0° |
| C02 | C03 | C20 | C04 | 178.2° | 180.0° |
| C02 | C03 | C20 | C21 | 117.6° | 180.0° |
| C02 | C03 | C04 | C05 | 0.9° | 0.0° |
| C03 | C02 | C01 | H02 | 89.8° | 90.0° |
| C03 | C02 | C01 | H04 | 30.2° | 150.0° |
| C03 | C02 | C01 | H03 | 150.2° | 30.0° |
| C02 | C03 | C04 | H05 | 179.1° | 179.9° |
| C02 | C03 | C20 | H15 | 62.4° | 0.0° |
| C11 | C06 | C05 | C04 | 179.8° | 179.9° |
| C06 | C11 | C10 | H08 | 179.9° | 179.9° |
| C11 | C06 | C05 | H06 | 0.3° | 0.1° |
| C06 | C05 | C04 | C03 | 0.8° | 0.0° |
| C06 | C05 | C04 | H06 | 180.0° | 180.0° |
| C05 | C06 | C11 | H09 | 0.2° | 0.1° |
| C06 | C05 | C04 | H05 | 179.3° | 179.9° |
| C03 | C20 | C21 | H15 | 180.0° | 180.0° |
| C20 | C03 | C04 | C05 | 179.2° | 180.0° |
| C03 | C20 | C21 | C22 | 178.8° | 180.0° |
| C20 | C03 | C04 | H05 | 0.8° | 0.1° |
| C03 | C20 | C21 | H16 | 1.1° | 0.1° |
| C04 | C03 | C20 | C21 | 60.5° | 0.0° |
| C03 | C04 | C05 | H05 | 180.0° | 179.9° |
| C03 | C04 | C05 | H06 | 179.2° | 180.0° |
| C04 | C03 | C20 | H15 | 119.4° | 180.0° |
| C20 | C21 | C22 | O02 | 27.4° | 0.0° |
| C20 | C21 | C22 | H16 | 180.0° | 179.9° |
| C20 | C21 | C22 | O03 | 153.1° | 180.0° |
| O02 | C22 | C21 | O03 | 179.5° | 180.0° |
| O02 | C22 | C21 | H16 | 152.6° | 180.0° |
| O02 | C22 | O03 | H1 | 0.0° | 0.0° |
| C22 | C21 | C20 | H15 | 1.2° | 0.0° |
| C21 | C22 | O03 | H1 | 179.4° | 180.0° |
| O03 | C22 | C21 | H16 | 26.9° | 0.1° |
| H01 | C12 | C13 | H12 | 62.8° | 179.9° |
| H01 | C12 | C13 | H11 | 177.2° | 60.0° |
| H01 | C12 | C13 | H10 | 57.2° | 60.0° |
| H09 | C11 | C10 | H08 | 0.0° | 0.3° |
| H02 | C01 | H04 | H03 | 120.0° | 120.0° |
| H05 | C04 | C05 | H06 | 0.8° | 0.1° |
| H12 | C13 | H11 | H10 | 120.0° | 120.0° |
| H13 | C16 | C17 | H14 | 0.3° | 0.1° |
| H15 | C20 | C21 | H16 | 178.8° | 180.0° |
