XKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C9 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.35Å | 1.40Å | |
| N12 | C24 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | O23 | doub | 1.21Å | 1.24Å | |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | CL19 | sing | 1.74Å | 1.71Å | |
| C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.76Å | |
| C20 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.56Å | |
| C25 | C26 | sing | 1.51Å | 1.47Å | |
| C26 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H37 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.08Å | 1.08Å | |
| C17 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.08Å | 1.08Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.08Å | 1.08Å | |
| C28 | H48 | sing | 1.08Å | 1.08Å | |
| C3 | H30 | sing | 1.08Å | 1.08Å | |
| C4 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C7 | H33 | sing | 1.08Å | 1.08Å | |
| C8 | H35 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.09Å | 1.10Å | |
| C14 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 119.9° | 120.0° |
| F1 | C2 | C7 | 119.1° | 120.1° |
| C3 | C2 | C7 | 121.1° | 119.9° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H30 | 119.9° | 120.0° |
| C2 | C7 | C6 | 118.1° | 120.0° |
| C2 | C7 | H33 | 120.9° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C4 | C3 | H30 | 119.9° | 120.0° |
| C3 | C4 | H31 | 120.0° | 120.0° |
| C4 | C5 | C6 | 118.5° | 120.1° |
| C4 | C5 | C8 | 122.1° | 120.0° |
| C5 | C4 | H31 | 120.0° | 119.9° |
| C6 | C5 | C8 | 119.3° | 119.9° |
| C5 | C6 | C7 | 122.1° | 120.0° |
| C5 | C6 | H32 | 119.0° | 120.0° |
| C5 | C8 | C9 | 112.3° | 109.5° |
| C5 | C8 | H35 | 108.7° | 109.5° |
| C5 | C8 | H34 | 108.8° | 109.4° |
| C7 | C6 | H32 | 118.9° | 120.0° |
| C6 | C7 | H33 | 121.0° | 120.0° |
| C8 | C9 | C10 | 123.1° | 119.8° |
| C8 | C9 | C29 | 116.2° | 119.7° |
| C9 | C8 | H35 | 108.7° | 109.5° |
| C9 | C8 | H34 | 108.8° | 109.5° |
| C10 | C9 | C29 | 120.7° | 120.5° |
| C9 | C10 | C11 | 120.6° | 117.8° |
| C9 | C10 | C26 | 119.5° | 119.8° |
| C9 | C29 | C28 | 119.7° | 119.7° |
| C9 | C29 | H49 | 120.1° | 120.2° |
| C11 | C10 | C26 | 119.9° | 122.4° |
| C10 | C11 | N12 | 110.7° | 109.7° |
| C10 | C11 | H37 | 109.1° | 109.5° |
| C10 | C11 | H36 | 109.2° | 109.4° |
| C10 | C26 | C25 | 123.3° | 122.8° |
| C10 | C26 | C27 | 120.5° | 119.6° |
| C11 | N12 | C13 | 120.9° | 121.3° |
| C11 | N12 | C24 | 112.4° | 117.3° |
| N12 | C11 | H37 | 109.2° | 109.4° |
| N12 | C11 | H36 | 109.2° | 109.4° |
| C13 | N12 | C24 | 126.2° | 121.4° |
| N12 | C13 | C14 | 118.8° | 120.0° |
| N12 | C13 | O23 | 120.1° | 120.0° |
| N12 | C24 | C25 | 109.1° | 108.0° |
| N12 | C24 | H43 | 109.5° | 109.8° |
| N12 | C24 | H44 | 109.6° | 109.8° |
| C14 | C13 | O23 | 121.1° | 120.0° |
| C13 | C14 | C15 | 110.1° | 109.5° |
| C13 | C14 | H38 | 109.3° | 109.4° |
| C13 | C14 | H39 | 109.3° | 109.5° |
| C14 | C15 | C16 | 117.4° | 120.0° |
| C14 | C15 | C22 | 123.0° | 119.9° |
| C15 | C14 | H38 | 109.3° | 109.4° |
| C15 | C14 | H39 | 109.3° | 109.5° |
| C16 | C15 | C22 | 119.4° | 120.1° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C15 | C16 | H40 | 119.9° | 120.0° |
| C15 | C22 | C20 | 120.0° | 120.0° |
| C15 | C22 | H42 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C17 | C16 | H40 | 120.0° | 120.0° |
| C16 | C17 | H41 | 119.6° | 120.0° |
| C17 | C18 | CL19 | 118.5° | 120.0° |
| C17 | C18 | C20 | 121.5° | 120.0° |
| C18 | C17 | H41 | 119.6° | 120.1° |
| CL19 | C18 | C20 | 120.0° | 120.0° |
| C18 | C20 | CL21 | 120.1° | 120.0° |
| C18 | C20 | C22 | 118.3° | 119.9° |
| CL21 | C20 | C22 | 121.6° | 120.0° |
| C20 | C22 | H42 | 120.0° | 120.0° |
| C24 | C25 | C26 | 113.5° | 110.8° |
| C25 | C24 | H43 | 109.6° | 109.8° |
| C25 | C24 | H44 | 109.6° | 109.8° |
| C24 | C25 | H45 | 108.5° | 109.2° |
| C24 | C25 | H46 | 108.4° | 109.2° |
| C25 | C26 | C27 | 116.1° | 117.6° |
| C26 | C25 | H45 | 108.5° | 109.2° |
| C26 | C25 | H46 | 108.5° | 109.2° |
| C26 | C27 | C28 | 119.2° | 120.6° |
| C26 | C27 | H47 | 120.4° | 119.7° |
| C27 | C28 | C29 | 120.3° | 119.8° |
| C28 | C27 | H47 | 120.4° | 119.7° |
| C27 | C28 | H48 | 119.8° | 120.1° |
| C29 | C28 | H48 | 119.9° | 120.0° |
| C28 | C29 | H49 | 120.1° | 120.1° |
| H37 | C11 | H36 | 109.5° | 109.4° |
| H43 | C24 | H44 | 109.5° | 109.7° |
| H45 | C25 | H46 | 109.4° | 109.2° |
| H35 | C8 | H34 | 109.5° | 109.5° |
| H38 | C14 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | C7 | 179.7° | 179.7° |
| F1 | C2 | C3 | C4 | 178.3° | 180.0° |
| F1 | C2 | C7 | C6 | 177.9° | 179.8° |
| F1 | C2 | C3 | H30 | 1.7° | 0.1° |
| F1 | C2 | C7 | H33 | 2.1° | 0.0° |
| C2 | C3 | C4 | H30 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C3 | C2 | C7 | C6 | 1.8° | 0.5° |
| C2 | C3 | C4 | H31 | 179.5° | 180.0° |
| C3 | C2 | C7 | H33 | 178.2° | 179.7° |
| C7 | C2 | C3 | C4 | 1.4° | 0.3° |
| C2 | C7 | C6 | C5 | 0.3° | 0.4° |
| C2 | C7 | C6 | H33 | 180.0° | 179.8° |
| C7 | C2 | C3 | H30 | 178.5° | 179.8° |
| C2 | C7 | C6 | H32 | 179.6° | 179.8° |
| C3 | C4 | C5 | H31 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | C8 | 178.1° | 179.9° |
| C4 | C5 | C6 | C8 | 176.4° | 180.0° |
| C4 | C5 | C6 | C7 | 1.5° | 0.2° |
| C4 | C5 | C8 | C9 | 115.0° | 83.2° |
| C5 | C4 | C3 | H30 | 179.6° | 180.0° |
| C4 | C5 | C6 | H32 | 178.5° | 180.0° |
| C4 | C5 | C8 | H35 | 124.6° | 156.8° |
| C4 | C5 | C8 | H34 | 5.4° | 36.8° |
| C5 | C6 | C7 | H32 | 180.0° | 179.8° |
| C6 | C5 | C8 | C9 | 68.7° | 96.8° |
| C6 | C5 | C4 | H31 | 178.1° | 180.0° |
| C5 | C6 | C7 | H33 | 179.7° | 179.7° |
| C6 | C5 | C8 | H35 | 51.7° | 23.2° |
| C6 | C5 | C8 | H34 | 170.8° | 143.2° |
| C8 | C5 | C6 | C7 | 177.9° | 179.8° |
| C5 | C8 | C9 | H35 | 120.4° | 120.0° |
| C5 | C8 | C9 | H34 | 120.4° | 120.0° |
| C5 | C8 | C9 | C10 | 89.4° | 87.7° |
| C5 | C8 | C9 | C29 | 92.4° | 92.5° |
| C8 | C5 | C4 | H31 | 1.9° | 0.0° |
| C8 | C5 | C6 | H32 | 2.2° | 0.0° |
| C5 | C8 | H35 | H34 | 118.7° | 120.0° |
| C8 | C9 | C10 | C29 | 178.1° | 179.8° |
| C8 | C9 | C10 | C11 | 1.1° | 0.4° |
| C8 | C9 | C10 | C26 | 177.5° | 179.9° |
| C8 | C9 | C29 | C28 | 177.9° | 179.7° |
| C9 | C8 | H35 | H34 | 118.7° | 120.0° |
| C8 | C9 | C29 | H49 | 2.2° | 0.0° |
| C9 | C10 | C11 | C26 | 178.6° | 179.7° |
| C9 | C10 | C11 | N12 | 159.5° | 169.2° |
| C9 | C10 | C26 | C25 | 179.0° | 179.4° |
| C9 | C10 | C26 | C27 | 0.1° | 0.3° |
| C10 | C9 | C29 | C28 | 0.4° | 0.4° |
| C9 | C10 | C11 | H37 | 39.3° | 70.8° |
| C9 | C10 | C11 | H36 | 80.4° | 49.1° |
| C10 | C9 | C8 | H35 | 150.2° | 32.3° |
| C10 | C9 | C8 | H34 | 31.0° | 152.3° |
| C10 | C9 | C29 | H49 | 179.6° | 179.8° |
| C29 | C9 | C10 | C11 | 179.2° | 179.8° |
| C29 | C9 | C10 | C26 | 0.6° | 0.1° |
| C9 | C29 | C28 | C27 | 0.6° | 0.4° |
| C9 | C29 | C28 | H49 | 180.0° | 179.8° |
| C9 | C29 | C28 | H48 | 179.4° | 179.6° |
| C29 | C9 | C8 | H35 | 28.0° | 147.5° |
| C29 | C9 | C8 | H34 | 147.1° | 27.5° |
| C10 | C11 | N12 | H37 | 120.2° | 120.1° |
| C10 | C11 | N12 | H36 | 120.2° | 120.1° |
| C10 | C11 | N12 | C13 | 134.0° | 135.6° |
| C10 | C11 | N12 | C24 | 53.4° | 44.3° |
| C11 | C10 | C26 | C25 | 2.4° | 0.9° |
| C11 | C10 | C26 | C27 | 178.5° | 179.4° |
| C10 | C11 | H37 | H36 | 119.4° | 119.9° |
| C26 | C10 | C11 | N12 | 19.1° | 11.2° |
| C10 | C26 | C25 | C24 | 8.7° | 19.8° |
| C10 | C26 | C25 | C27 | 179.1° | 179.7° |
| C10 | C26 | C27 | C28 | 1.0° | 0.4° |
| C26 | C10 | C11 | H37 | 139.3° | 108.9° |
| C26 | C10 | C11 | H36 | 101.0° | 131.2° |
| C10 | C26 | C25 | H45 | 111.9° | 140.1° |
| C10 | C26 | C25 | H46 | 129.3° | 100.6° |
| C10 | C26 | C27 | H47 | 179.0° | 179.7° |
| C11 | N12 | C13 | C24 | 171.6° | 179.9° |
| C11 | N12 | C13 | C14 | 175.4° | 180.0° |
| C11 | N12 | C13 | O23 | 3.4° | 0.1° |
| C11 | N12 | C24 | C25 | 65.0° | 64.3° |
| N12 | C11 | H37 | H36 | 119.5° | 119.9° |
| C11 | N12 | C24 | H43 | 175.1° | 176.1° |
| C11 | N12 | C24 | H44 | 55.0° | 55.4° |
| N12 | C13 | C14 | O23 | 178.7° | 180.0° |
| N12 | C13 | C14 | C15 | 95.5° | 180.0° |
| C13 | N12 | C24 | C25 | 122.8° | 115.6° |
| C13 | N12 | C11 | H37 | 13.8° | 104.3° |
| C13 | N12 | C11 | H36 | 105.9° | 15.5° |
| C13 | N12 | C24 | H43 | 2.9° | 4.0° |
| C13 | N12 | C24 | H44 | 117.2° | 124.7° |
| N12 | C13 | C14 | H38 | 144.4° | 60.1° |
| N12 | C13 | C14 | H39 | 24.5° | 59.9° |
| C24 | N12 | C13 | C14 | 13.1° | 0.1° |
| C24 | N12 | C13 | O23 | 168.2° | 179.9° |
| N12 | C24 | C25 | H43 | 119.9° | 119.6° |
| N12 | C24 | C25 | H44 | 120.0° | 119.7° |
| N12 | C24 | C25 | C26 | 40.5° | 47.4° |
| C24 | N12 | C11 | H37 | 173.5° | 75.8° |
| C24 | N12 | C11 | H36 | 66.8° | 164.4° |
| N12 | C24 | H43 | H44 | 120.1° | 120.7° |
| N12 | C24 | C25 | H45 | 80.1° | 167.7° |
| N12 | C24 | C25 | H46 | 161.1° | 72.9° |
| C13 | C14 | C15 | H38 | 120.1° | 119.9° |
| C13 | C14 | C15 | H39 | 120.1° | 120.1° |
| C13 | C14 | C15 | C16 | 133.1° | 90.0° |
| C13 | C14 | C15 | C22 | 43.2° | 90.3° |
| C13 | C14 | H38 | H39 | 119.7° | 120.0° |
| O23 | C13 | C14 | C15 | 83.2° | 0.0° |
| O23 | C13 | C14 | H38 | 36.9° | 120.0° |
| O23 | C13 | C14 | H39 | 156.7° | 120.0° |
| C14 | C15 | C16 | C22 | 176.5° | 179.7° |
| C14 | C15 | C16 | C17 | 175.6° | 179.7° |
| C14 | C15 | C22 | C20 | 174.9° | 179.8° |
| C14 | C15 | C16 | H40 | 4.4° | 0.3° |
| C14 | C15 | C22 | H42 | 5.1° | 0.4° |
| C15 | C14 | H38 | H39 | 119.7° | 120.0° |
| C15 | C16 | C17 | H40 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| C16 | C15 | C22 | C20 | 1.4° | 0.1° |
| C15 | C16 | C17 | H41 | 179.3° | 180.0° |
| C16 | C15 | C22 | H42 | 178.7° | 179.9° |
| C16 | C15 | C14 | H38 | 13.0° | 29.9° |
| C16 | C15 | C14 | H39 | 106.8° | 150.0° |
| C22 | C15 | C16 | C17 | 0.9° | 0.1° |
| C15 | C22 | C20 | C18 | 0.3° | 0.1° |
| C15 | C22 | C20 | CL21 | 179.1° | 179.9° |
| C15 | C22 | C20 | H42 | 180.0° | 179.9° |
| C22 | C15 | C16 | H40 | 179.1° | 180.0° |
| C22 | C15 | C14 | H38 | 163.3° | 149.7° |
| C22 | C15 | C14 | H39 | 76.8° | 29.7° |
| C16 | C17 | C18 | H41 | 180.0° | 180.0° |
| C16 | C17 | C18 | CL19 | 176.3° | 180.0° |
| C16 | C17 | C18 | C20 | 1.8° | 0.0° |
| C17 | C18 | CL19 | C20 | 178.1° | 179.9° |
| C17 | C18 | C20 | CL21 | 179.3° | 179.9° |
| C17 | C18 | C20 | C22 | 1.2° | 0.1° |
| C18 | C17 | C16 | H40 | 179.3° | 180.0° |
| CL19 | C18 | C20 | CL21 | 2.6° | 0.0° |
| CL19 | C18 | C20 | C22 | 176.8° | 180.0° |
| CL19 | C18 | C17 | H41 | 3.7° | 0.1° |
| C18 | C20 | CL21 | C22 | 179.4° | 180.0° |
| C20 | C18 | C17 | H41 | 178.2° | 180.0° |
| C18 | C20 | C22 | H42 | 179.7° | 179.9° |
| CL21 | C20 | C22 | H42 | 0.9° | 0.1° |
| C24 | C25 | C26 | H45 | 120.6° | 120.3° |
| C24 | C25 | C26 | H46 | 120.6° | 120.3° |
| C24 | C25 | C26 | C27 | 170.4° | 160.5° |
| C25 | C24 | H43 | H44 | 120.2° | 120.7° |
| C24 | C25 | H45 | H46 | 118.1° | 119.4° |
| C25 | C26 | C27 | C28 | 178.1° | 179.3° |
| C26 | C25 | C24 | H43 | 160.4° | 167.1° |
| C26 | C25 | C24 | H44 | 79.5° | 72.2° |
| C26 | C25 | H45 | H46 | 118.2° | 119.3° |
| C25 | C26 | C27 | H47 | 1.9° | 0.6° |
| C26 | C27 | C28 | H47 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 1.3° | 0.1° |
| C27 | C26 | C25 | H45 | 69.0° | 40.1° |
| C27 | C26 | C25 | H46 | 49.8° | 79.2° |
| C26 | C27 | C28 | H48 | 178.7° | 180.0° |
| C27 | C28 | C29 | H48 | 180.0° | 179.9° |
| C27 | C28 | C29 | H49 | 179.5° | 179.9° |
| C29 | C28 | C27 | H47 | 178.7° | 180.0° |
| H40 | C16 | C17 | H41 | 0.7° | 0.0° |
| H43 | C24 | C25 | H45 | 39.8° | 72.6° |
| H43 | C24 | C25 | H46 | 78.9° | 46.7° |
| H44 | C24 | C25 | H45 | 159.9° | 48.1° |
| H44 | C24 | C25 | H46 | 41.2° | 167.4° |
| H47 | C27 | C28 | H48 | 1.3° | 0.1° |
| H48 | C28 | C29 | H49 | 0.5° | 0.2° |
| H30 | C3 | C4 | H31 | 0.4° | 0.1° |
| H32 | C6 | C7 | H33 | 0.3° | 0.1° |
