TK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.31Å | |
| C7 | O2 | sing | 1.34Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.50Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C | N | sing | 1.35Å | 1.34Å | |
| N | C12 | sing | 1.46Å | 1.45Å | |
| F1 | C15 | sing | 1.40Å | 1.35Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | F2 | sing | 1.40Å | 1.34Å | |
| C15 | F | sing | 1.40Å | 1.33Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C18 | sing | 1.43Å | 1.44Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | O2 | 124.0° | 120.0° |
| O1 | C7 | C6 | 113.1° | 120.0° |
| O2 | C7 | C6 | 122.9° | 120.0° |
| C7 | O2 | H22 | 109.5° | 117.0° |
| C7 | C6 | C5 | 109.1° | 109.5° |
| C7 | C6 | C8 | 110.1° | 109.5° |
| C7 | C6 | H16 | 108.9° | 109.5° |
| C6 | C5 | C4 | 114.3° | 109.5° |
| C5 | C6 | C8 | 111.7° | 109.4° |
| C6 | C5 | H14 | 108.3° | 109.5° |
| C6 | C5 | H15 | 108.3° | 109.5° |
| C5 | C6 | H16 | 108.5° | 109.4° |
| C5 | C4 | C3 | 120.9° | 119.8° |
| C5 | C4 | C10 | 120.8° | 119.9° |
| C4 | C5 | H14 | 108.2° | 109.5° |
| C4 | C5 | H15 | 108.3° | 109.5° |
| C6 | C8 | C9 | 113.6° | 109.5° |
| C8 | C6 | H16 | 108.5° | 109.5° |
| C6 | C8 | H17 | 108.4° | 109.5° |
| C6 | C8 | H18 | 108.4° | 109.5° |
| C3 | C4 | C10 | 118.3° | 120.3° |
| C4 | C3 | C2 | 121.0° | 120.1° |
| C4 | C3 | H12 | 119.5° | 119.9° |
| C4 | C10 | C11 | 121.1° | 120.2° |
| C4 | C10 | H11 | 119.5° | 119.9° |
| C9 | C8 | H17 | 108.4° | 109.4° |
| C9 | C8 | H18 | 108.4° | 109.4° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.4° | 109.5° |
| C8 | C9 | H21 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.7° | 119.9° |
| C2 | C3 | H12 | 119.5° | 119.9° |
| C3 | C2 | H13 | 119.7° | 120.0° |
| C10 | C11 | C1 | 120.6° | 119.9° |
| C10 | C11 | H10 | 119.7° | 120.1° |
| C11 | C10 | H11 | 119.5° | 119.9° |
| C2 | C1 | C11 | 118.4° | 119.7° |
| C2 | C1 | C | 121.3° | 120.2° |
| C1 | C2 | H13 | 119.7° | 120.1° |
| C11 | C1 | C | 120.3° | 120.2° |
| C1 | C11 | H10 | 119.7° | 120.0° |
| C1 | C | O | 121.0° | 120.0° |
| C1 | C | N | 116.9° | 120.0° |
| O | C | N | 122.2° | 120.0° |
| C | N | C12 | 122.0° | 120.0° |
| C | N | H9 | 119.0° | 120.0° |
| N | C12 | C13 | 112.7° | 109.5° |
| N | C12 | H7 | 108.6° | 109.5° |
| N | C12 | H8 | 108.6° | 109.5° |
| C12 | N | H9 | 119.0° | 120.0° |
| F1 | C15 | F2 | 106.3° | 109.5° |
| F1 | C15 | F | 106.2° | 109.5° |
| F1 | C15 | C14 | 112.6° | 109.5° |
| C12 | C13 | C14 | 121.7° | 120.0° |
| C12 | C13 | C20 | 119.6° | 119.9° |
| C13 | C12 | H7 | 108.7° | 109.5° |
| C13 | C12 | H8 | 108.6° | 109.4° |
| F2 | C15 | F | 105.9° | 109.5° |
| F2 | C15 | C14 | 112.8° | 109.5° |
| F | C15 | C14 | 112.6° | 109.5° |
| C15 | C14 | C13 | 122.9° | 119.9° |
| C15 | C14 | C16 | 117.7° | 120.0° |
| C14 | C13 | C20 | 118.7° | 120.1° |
| C13 | C14 | C16 | 119.5° | 120.1° |
| C13 | C20 | C19 | 121.6° | 120.0° |
| C13 | C20 | H6 | 119.2° | 120.0° |
| C14 | C16 | C17 | 120.5° | 119.9° |
| C14 | C16 | H1 | 119.8° | 120.1° |
| C20 | C19 | C17 | 119.6° | 120.0° |
| C20 | C19 | H5 | 120.2° | 120.0° |
| C19 | C20 | H6 | 119.2° | 120.0° |
| C19 | C17 | C16 | 120.2° | 119.9° |
| C19 | C17 | O3 | 115.5° | 120.1° |
| C17 | C19 | H5 | 120.2° | 120.0° |
| C16 | C17 | O3 | 124.0° | 120.0° |
| C17 | C16 | H1 | 119.8° | 120.0° |
| C17 | O3 | C18 | 117.8° | 116.9° |
| O3 | C18 | H2 | 109.5° | 109.5° |
| O3 | C18 | H3 | 109.5° | 109.5° |
| O3 | C18 | H4 | 109.4° | 109.5° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| H2 | C18 | H4 | 109.5° | 109.4° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H14 | C5 | H15 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.4° |
| H19 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | O2 | C6 | 179.8° | 180.0° |
| O1 | C7 | C6 | C5 | 126.0° | 0.0° |
| O1 | C7 | C6 | C8 | 111.0° | 120.0° |
| O1 | C7 | C6 | H16 | 7.8° | 119.9° |
| O1 | C7 | O2 | H22 | 0.0° | 0.0° |
| O2 | C7 | C6 | C5 | 54.1° | 180.0° |
| O2 | C7 | C6 | C8 | 68.8° | 60.0° |
| O2 | C7 | C6 | H16 | 172.3° | 60.1° |
| C7 | C6 | C5 | C8 | 122.0° | 120.0° |
| C7 | C6 | C5 | H16 | 118.4° | 119.9° |
| C7 | C6 | C5 | C4 | 141.6° | 175.0° |
| C7 | C6 | C8 | H16 | 119.1° | 120.0° |
| C7 | C6 | C8 | C9 | 76.2° | 65.0° |
| C7 | C6 | C5 | H14 | 97.7° | 65.0° |
| C7 | C6 | C5 | H15 | 20.9° | 54.9° |
| C7 | C6 | C8 | H17 | 163.2° | 175.0° |
| C7 | C6 | C8 | H18 | 44.4° | 54.9° |
| C6 | C7 | O2 | H22 | 179.8° | 180.0° |
| C6 | C5 | C4 | H14 | 120.7° | 120.0° |
| C6 | C5 | C4 | H15 | 120.7° | 120.0° |
| C5 | C6 | C8 | H16 | 119.6° | 119.9° |
| C6 | C5 | C4 | C3 | 74.3° | 90.0° |
| C6 | C5 | C4 | C10 | 107.6° | 89.7° |
| C5 | C6 | C8 | C9 | 162.5° | 175.0° |
| C6 | C5 | H14 | H15 | 117.8° | 120.0° |
| C5 | C6 | C8 | H17 | 41.8° | 55.0° |
| C5 | C6 | C8 | H18 | 76.9° | 65.1° |
| C4 | C5 | C6 | C8 | 19.6° | 65.0° |
| C5 | C4 | C3 | C10 | 178.2° | 179.7° |
| C5 | C4 | C3 | C2 | 178.2° | 179.9° |
| C5 | C4 | C10 | C11 | 178.3° | 179.7° |
| C5 | C4 | C10 | H11 | 1.7° | 0.3° |
| C5 | C4 | C3 | H12 | 1.8° | 0.3° |
| C4 | C5 | H14 | H15 | 117.8° | 120.0° |
| C4 | C5 | C6 | H16 | 100.0° | 55.1° |
| C6 | C8 | C9 | H17 | 120.6° | 120.0° |
| C6 | C8 | C9 | H18 | 120.6° | 120.0° |
| C8 | C6 | C5 | H14 | 140.3° | 55.0° |
| C8 | C6 | C5 | H15 | 101.1° | 175.0° |
| C6 | C8 | H17 | H18 | 118.1° | 120.1° |
| C6 | C8 | C9 | H19 | 180.0° | 60.0° |
| C6 | C8 | C9 | H20 | 60.0° | 60.0° |
| C6 | C8 | C9 | H21 | 60.0° | 180.0° |
| C4 | C3 | C2 | H12 | 180.0° | 179.8° |
| C3 | C4 | C10 | C11 | 0.1° | 0.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.5° |
| C3 | C4 | C10 | H11 | 179.9° | 180.0° |
| C4 | C3 | C2 | H13 | 179.8° | 180.0° |
| C3 | C4 | C5 | H14 | 46.4° | 149.9° |
| C3 | C4 | C5 | H15 | 165.0° | 30.0° |
| C10 | C4 | C3 | C2 | 0.0° | 0.2° |
| C4 | C10 | C11 | H11 | 180.0° | 180.0° |
| C4 | C10 | C11 | C1 | 0.1° | 0.0° |
| C4 | C10 | C11 | H10 | 179.9° | 179.9° |
| C10 | C4 | C3 | H12 | 180.0° | 180.0° |
| C10 | C4 | C5 | H14 | 131.7° | 30.3° |
| C10 | C4 | C5 | H15 | 13.1° | 150.3° |
| C9 | C8 | C6 | H16 | 42.9° | 55.0° |
| C9 | C8 | H17 | H18 | 118.1° | 119.9° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H21 | 120.0° | 120.1° |
| C8 | C9 | H20 | H21 | 120.0° | 120.1° |
| C3 | C2 | C1 | H13 | 180.0° | 179.5° |
| C3 | C2 | C1 | C11 | 0.3° | 0.5° |
| C3 | C2 | C1 | C | 178.8° | 179.8° |
| C10 | C11 | C1 | C2 | 0.1° | 0.3° |
| C10 | C11 | C1 | H10 | 180.0° | 179.9° |
| C10 | C11 | C1 | C | 179.0° | 180.0° |
| C2 | C1 | C11 | C | 179.1° | 179.7° |
| C2 | C1 | C | O | 163.5° | 179.8° |
| C2 | C1 | C | N | 17.4° | 0.3° |
| C2 | C1 | C11 | H10 | 179.9° | 179.8° |
| C1 | C2 | C3 | H12 | 179.8° | 179.7° |
| C11 | C1 | C | O | 17.4° | 0.0° |
| C11 | C1 | C | N | 161.7° | 180.0° |
| C1 | C11 | C10 | H11 | 179.9° | 180.0° |
| C11 | C1 | C2 | H13 | 179.7° | 179.9° |
| C1 | C | O | N | 179.0° | 180.0° |
| C1 | C | N | C12 | 173.1° | 180.0° |
| C1 | C | N | H9 | 6.9° | 0.0° |
| C | C1 | C11 | H10 | 1.0° | 0.1° |
| C | C1 | C2 | H13 | 1.2° | 0.2° |
| O | C | N | C12 | 6.0° | 0.0° |
| O | C | N | H9 | 174.0° | 180.0° |
| C | N | C12 | H9 | 180.0° | 180.0° |
| C | N | C12 | C13 | 95.8° | 180.0° |
| C | N | C12 | H7 | 143.7° | 60.0° |
| C | N | C12 | H8 | 24.7° | 60.0° |
| N | C12 | C13 | H7 | 120.5° | 120.0° |
| N | C12 | C13 | H8 | 120.5° | 120.0° |
| N | C12 | C13 | C14 | 91.1° | 80.0° |
| N | C12 | C13 | C20 | 88.2° | 99.8° |
| N | C12 | H7 | H8 | 118.5° | 120.0° |
| F1 | C15 | F2 | F | 112.6° | 120.0° |
| F1 | C15 | F2 | C14 | 123.8° | 120.0° |
| F1 | C15 | F | C14 | 123.6° | 120.0° |
| F1 | C15 | C14 | C13 | 44.9° | 60.3° |
| F1 | C15 | C14 | C16 | 134.3° | 120.0° |
| C12 | C13 | C14 | C15 | 1.1° | 0.0° |
| C12 | C13 | C14 | C20 | 179.3° | 179.7° |
| C12 | C13 | C14 | C16 | 179.7° | 179.8° |
| C12 | C13 | C20 | C19 | 179.7° | 179.7° |
| C12 | C13 | C20 | H6 | 0.3° | 0.0° |
| C13 | C12 | H7 | H8 | 118.5° | 119.9° |
| C13 | C12 | N | H9 | 84.2° | 0.0° |
| F2 | C15 | F | C14 | 123.7° | 120.0° |
| F2 | C15 | C14 | C13 | 165.2° | 179.7° |
| F2 | C15 | C14 | C16 | 14.0° | 0.0° |
| F | C15 | C14 | C13 | 75.1° | 59.7° |
| F | C15 | C14 | C16 | 105.7° | 120.0° |
| C15 | C14 | C13 | C16 | 179.2° | 179.7° |
| C15 | C14 | C13 | C20 | 178.3° | 179.8° |
| C15 | C14 | C16 | C17 | 179.2° | 179.9° |
| C15 | C14 | C16 | H1 | 0.8° | 0.0° |
| C14 | C13 | C20 | C19 | 0.4° | 0.5° |
| C13 | C14 | C16 | C17 | 0.0° | 0.2° |
| C13 | C14 | C16 | H1 | 180.0° | 179.7° |
| C14 | C13 | C20 | H6 | 179.6° | 179.7° |
| C14 | C13 | C12 | H7 | 29.3° | 160.0° |
| C14 | C13 | C12 | H8 | 148.4° | 40.1° |
| C20 | C13 | C14 | C16 | 0.9° | 0.5° |
| C13 | C20 | C19 | H6 | 180.0° | 179.8° |
| C13 | C20 | C19 | C17 | 1.1° | 0.2° |
| C13 | C20 | C19 | H5 | 178.9° | 179.7° |
| C20 | C13 | C12 | H7 | 151.3° | 20.3° |
| C20 | C13 | C12 | H8 | 32.3° | 140.2° |
| C14 | C16 | C17 | C19 | 1.4° | 0.1° |
| C14 | C16 | C17 | H1 | 180.0° | 179.9° |
| C14 | C16 | C17 | O3 | 171.5° | 180.0° |
| C20 | C19 | C17 | H5 | 180.0° | 180.0° |
| C20 | C19 | C17 | C16 | 2.0° | 0.1° |
| C20 | C19 | C17 | O3 | 171.5° | 180.0° |
| C19 | C17 | C16 | O3 | 172.9° | 179.9° |
| C19 | C17 | O3 | C18 | 168.6° | 0.1° |
| C19 | C17 | C16 | H1 | 178.5° | 180.0° |
| C17 | C19 | C20 | H6 | 178.9° | 180.0° |
| C16 | C17 | O3 | C18 | 4.6° | 180.0° |
| C16 | C17 | C19 | H5 | 178.0° | 179.9° |
| O3 | C17 | C16 | H1 | 8.5° | 0.1° |
| C17 | O3 | C18 | H2 | 180.0° | 60.0° |
| C17 | O3 | C18 | H3 | 60.0° | 60.0° |
| C17 | O3 | C18 | H4 | 60.0° | 180.0° |
| O3 | C17 | C19 | H5 | 8.5° | 0.0° |
| O3 | C18 | H2 | H3 | 120.0° | 120.0° |
| O3 | C18 | H2 | H4 | 120.0° | 120.0° |
| O3 | C18 | H3 | H4 | 120.0° | 120.0° |
| H2 | C18 | H3 | H4 | 120.0° | 119.9° |
| H5 | C19 | C20 | H6 | 1.1° | 0.0° |
| H7 | C12 | N | H9 | 36.3° | 120.0° |
| H8 | C12 | N | H9 | 155.3° | 120.0° |
| H10 | C11 | C10 | H11 | 0.1° | 0.1° |
| H12 | C3 | C2 | H13 | 0.2° | 0.2° |
| H14 | C5 | C6 | H16 | 20.7° | 175.1° |
| H15 | C5 | C6 | H16 | 139.3° | 65.0° |
| H16 | C6 | C8 | H17 | 77.7° | 64.9° |
| H16 | C6 | C8 | H18 | 163.5° | 175.0° |
| H17 | C8 | C9 | H19 | 59.4° | 180.0° |
| H17 | C8 | C9 | H20 | 179.4° | 60.1° |
| H17 | C8 | C9 | H21 | 60.6° | 60.0° |
| H18 | C8 | C9 | H19 | 59.4° | 60.0° |
| H18 | C8 | C9 | H20 | 60.6° | 180.0° |
| H18 | C8 | C9 | H21 | 179.4° | 60.0° |
| H19 | C9 | H20 | H21 | 120.0° | 120.0° |
