K3U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C12 | sing | 1.40Å | 1.30Å | |
| F | C12 | sing | 1.40Å | 1.37Å | |
| C12 | F1 | sing | 1.40Å | 1.34Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C11 | C3 | sing | 1.53Å | 1.57Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C2 | S | sing | 1.71Å | 1.72Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C1 | sing | 1.81Å | 1.79Å | |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.54Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C13 | sing | 1.47Å | 1.53Å | |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C12 | F | 94.2° | 109.5° |
| F2 | C12 | F1 | 110.0° | 109.4° |
| F2 | C12 | C11 | 95.6° | 109.5° |
| F | C12 | F1 | 110.9° | 109.5° |
| F | C12 | C11 | 134.2° | 109.5° |
| F1 | C12 | C11 | 107.3° | 109.5° |
| C12 | C11 | C3 | 124.0° | 109.5° |
| C12 | C11 | H9 | 105.7° | 109.5° |
| C12 | C11 | H10 | 105.7° | 109.5° |
| C11 | C3 | C4 | 103.4° | 109.5° |
| C11 | C3 | C2 | 115.9° | 109.5° |
| C11 | C3 | H8 | 108.0° | 109.5° |
| C3 | C11 | H9 | 105.8° | 109.5° |
| C3 | C11 | H10 | 105.8° | 109.4° |
| C4 | C3 | C2 | 113.0° | 109.4° |
| C3 | C4 | C5 | 119.3° | 109.5° |
| C4 | C3 | H8 | 108.1° | 109.5° |
| C3 | C4 | H11 | 107.0° | 109.4° |
| C3 | C4 | H12 | 106.9° | 109.5° |
| C3 | C2 | O1 | 119.6° | 120.0° |
| C3 | C2 | S | 126.0° | 120.0° |
| C2 | C3 | H8 | 108.2° | 109.5° |
| C4 | C5 | C6 | 117.6° | 120.0° |
| C4 | C5 | C10 | 124.2° | 120.0° |
| C5 | C4 | H11 | 106.9° | 109.5° |
| C5 | C4 | H12 | 107.0° | 109.5° |
| O1 | C2 | S | 114.4° | 120.0° |
| C2 | S | C1 | 114.5° | 100.0° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C6 | C5 | C10 | 118.1° | 120.1° |
| C5 | C6 | H13 | 119.6° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | H13 | 119.6° | 120.0° |
| C6 | C7 | H14 | 119.8° | 120.0° |
| S | C1 | C | 115.2° | 109.4° |
| S | C1 | H6 | 108.0° | 109.4° |
| S | C1 | H7 | 108.0° | 109.4° |
| C5 | C10 | C9 | 121.8° | 120.0° |
| C5 | C10 | H17 | 119.1° | 120.1° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C8 | C7 | H14 | 119.8° | 120.0° |
| C7 | C8 | H15 | 120.0° | 120.0° |
| C10 | C9 | C8 | 119.0° | 120.0° |
| C10 | C9 | H16 | 120.5° | 120.0° |
| C9 | C10 | H17 | 119.1° | 119.9° |
| C1 | C | O | 117.7° | 120.0° |
| C1 | C | C13 | 124.1° | 120.0° |
| C | C1 | H6 | 108.0° | 109.5° |
| C | C1 | H7 | 108.0° | 109.5° |
| O | C | C13 | 118.3° | 120.0° |
| C9 | C8 | H15 | 120.1° | 120.0° |
| C8 | C9 | H16 | 120.5° | 120.0° |
| C | C13 | C18 | 120.0° | 120.2° |
| C | C13 | C14 | 121.9° | 120.2° |
| C18 | C13 | C14 | 118.1° | 119.6° |
| C13 | C18 | C17 | 121.1° | 119.9° |
| C13 | C18 | H5 | 119.5° | 120.1° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C13 | C14 | H1 | 119.7° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.2° |
| C18 | C17 | H4 | 120.1° | 119.9° |
| C17 | C18 | H5 | 119.5° | 120.1° |
| C14 | C15 | C16 | 120.7° | 120.2° |
| C15 | C14 | H1 | 119.7° | 120.1° |
| C14 | C15 | H2 | 119.6° | 119.9° |
| C17 | C16 | C15 | 119.7° | 120.4° |
| C17 | C16 | H3 | 120.1° | 119.8° |
| C16 | C17 | H4 | 120.1° | 119.9° |
| C16 | C15 | H2 | 119.7° | 119.9° |
| C15 | C16 | H3 | 120.2° | 119.8° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.4° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C12 | F | F1 | 113.3° | 119.9° |
| F2 | C12 | F | C11 | 102.0° | 120.0° |
| F2 | C12 | F1 | C11 | 102.8° | 120.0° |
| F2 | C12 | C11 | C3 | 168.0° | 65.6° |
| F2 | C12 | C11 | H9 | 70.0° | 174.4° |
| F2 | C12 | C11 | H10 | 46.0° | 54.3° |
| F | C12 | F1 | C11 | 154.3° | 120.1° |
| F | C12 | C11 | C3 | 90.6° | 174.3° |
| F | C12 | C11 | H9 | 31.4° | 54.3° |
| F | C12 | C11 | H10 | 147.4° | 65.7° |
| F1 | C12 | C11 | C3 | 55.0° | 54.3° |
| F1 | C12 | C11 | H9 | 177.0° | 65.7° |
| F1 | C12 | C11 | H10 | 67.0° | 174.3° |
| C12 | C11 | C3 | H9 | 122.0° | 120.0° |
| C12 | C11 | C3 | H10 | 122.0° | 120.0° |
| C12 | C11 | C3 | C4 | 100.8° | 67.1° |
| C12 | C11 | C3 | C2 | 135.1° | 172.9° |
| C12 | C11 | C3 | H8 | 13.6° | 52.9° |
| C12 | C11 | H9 | H10 | 113.5° | 120.0° |
| C11 | C3 | C4 | C2 | 126.0° | 120.0° |
| C11 | C3 | C4 | H8 | 114.3° | 120.0° |
| C11 | C3 | C2 | H8 | 121.3° | 120.0° |
| C11 | C3 | C4 | C5 | 162.5° | 177.5° |
| C11 | C3 | C2 | O1 | 71.1° | 82.5° |
| C11 | C3 | C2 | S | 109.7° | 97.4° |
| C3 | C11 | H9 | H10 | 113.5° | 120.0° |
| C11 | C3 | C4 | H11 | 41.1° | 57.5° |
| C11 | C3 | C4 | H12 | 76.1° | 62.4° |
| C4 | C3 | C2 | H8 | 119.7° | 120.0° |
| C3 | C4 | C5 | H11 | 121.4° | 119.9° |
| C3 | C4 | C5 | H12 | 121.4° | 120.0° |
| C4 | C3 | C2 | O1 | 47.9° | 37.5° |
| C4 | C3 | C2 | S | 131.3° | 142.6° |
| C3 | C4 | C5 | C6 | 127.2° | 92.5° |
| C3 | C4 | C5 | C10 | 55.2° | 87.2° |
| C4 | C3 | C11 | H9 | 21.2° | 172.9° |
| C4 | C3 | C11 | H10 | 137.2° | 52.9° |
| C3 | C4 | H11 | H12 | 115.5° | 120.0° |
| C2 | C3 | C4 | C5 | 71.5° | 62.5° |
| C3 | C2 | O1 | S | 179.2° | 180.0° |
| C3 | C2 | S | C1 | 111.5° | 180.0° |
| C2 | C3 | C11 | H9 | 103.0° | 52.9° |
| C2 | C3 | C11 | H10 | 13.1° | 67.1° |
| C2 | C3 | C4 | H11 | 167.1° | 177.6° |
| C2 | C3 | C4 | H12 | 49.9° | 57.6° |
| C4 | C5 | C6 | C10 | 177.8° | 179.8° |
| C4 | C5 | C6 | C7 | 178.3° | 180.0° |
| C4 | C5 | C10 | C9 | 178.1° | 179.8° |
| C5 | C4 | C3 | H8 | 48.2° | 57.5° |
| C5 | C4 | H11 | H12 | 115.5° | 120.1° |
| C4 | C5 | C6 | H13 | 1.7° | 0.1° |
| C4 | C5 | C10 | H17 | 1.9° | 0.0° |
| O1 | C2 | S | C1 | 67.6° | 0.0° |
| O1 | C2 | C3 | H8 | 167.5° | 157.5° |
| C2 | S | C1 | C | 80.1° | 180.0° |
| C2 | S | C1 | H6 | 159.1° | 60.0° |
| C2 | S | C1 | H7 | 40.8° | 60.0° |
| S | C2 | C3 | H8 | 11.6° | 22.6° |
| C5 | C6 | C7 | H13 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C10 | C9 | 0.5° | 0.5° |
| C6 | C5 | C4 | H11 | 5.8° | 147.5° |
| C6 | C5 | C4 | H12 | 111.4° | 27.5° |
| C5 | C6 | C7 | H14 | 179.4° | 180.0° |
| C6 | C5 | C10 | H17 | 179.5° | 179.8° |
| C7 | C6 | C5 | C10 | 0.5° | 0.2° |
| C6 | C7 | C8 | H14 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.7° | 0.1° |
| C6 | C7 | C8 | H15 | 179.3° | 179.9° |
| S | C1 | C | H6 | 120.8° | 120.0° |
| S | C1 | C | H7 | 120.8° | 119.9° |
| S | C1 | C | O | 52.3° | 0.0° |
| S | C1 | C | C13 | 129.3° | 179.8° |
| S | C1 | H6 | H7 | 117.4° | 120.0° |
| C5 | C10 | C9 | H17 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.5° | 0.4° |
| C10 | C5 | C4 | H11 | 176.6° | 32.7° |
| C10 | C5 | C4 | H12 | 66.2° | 152.8° |
| C10 | C5 | C6 | H13 | 179.5° | 179.7° |
| C5 | C10 | C9 | H16 | 179.5° | 179.7° |
| C7 | C8 | C9 | C10 | 0.6° | 0.2° |
| C7 | C8 | C9 | H15 | 180.0° | 180.0° |
| C8 | C7 | C6 | H13 | 179.3° | 180.0° |
| C7 | C8 | C9 | H16 | 179.4° | 180.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | H15 | 179.4° | 179.9° |
| C1 | C | O | C13 | 178.5° | 179.8° |
| C1 | C | C13 | C18 | 161.2° | 179.7° |
| C1 | C | C13 | C14 | 19.8° | 0.5° |
| C | C1 | H6 | H7 | 117.4° | 120.1° |
| O | C | C13 | C18 | 20.4° | 0.0° |
| O | C | C13 | C14 | 158.6° | 179.7° |
| O | C | C1 | H6 | 68.5° | 120.0° |
| O | C | C1 | H7 | 173.1° | 119.9° |
| C9 | C8 | C7 | H14 | 179.3° | 180.0° |
| C8 | C9 | C10 | H17 | 179.5° | 179.8° |
| C | C13 | C18 | C14 | 179.0° | 179.8° |
| C | C13 | C18 | C17 | 179.2° | 179.7° |
| C | C13 | C14 | C15 | 179.4° | 179.9° |
| C | C13 | C14 | H1 | 0.7° | 0.0° |
| C | C13 | C18 | H5 | 0.8° | 0.1° |
| C13 | C | C1 | H6 | 109.9° | 60.3° |
| C13 | C | C1 | H7 | 8.4° | 59.8° |
| C13 | C18 | C17 | H5 | 180.0° | 179.7° |
| C18 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C18 | C17 | C16 | 0.0° | 0.6° |
| C18 | C13 | C14 | H1 | 179.7° | 179.8° |
| C13 | C18 | C17 | H4 | 180.0° | 179.8° |
| C14 | C13 | C18 | C17 | 0.2° | 0.6° |
| C13 | C14 | C15 | H1 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H2 | 179.8° | 180.0° |
| C14 | C13 | C18 | H5 | 179.8° | 179.7° |
| C18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.1° | 0.4° |
| C18 | C17 | C16 | H3 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 0.0° | 0.1° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | H3 | 180.0° | 180.0° |
| C17 | C16 | C15 | H3 | 180.0° | 179.9° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C17 | C18 | H5 | 180.0° | 179.7° |
| C16 | C15 | C14 | H1 | 179.8° | 180.0° |
| C15 | C16 | C17 | H4 | 179.9° | 180.0° |
| H1 | C14 | C15 | H2 | 0.2° | 0.1° |
| H2 | C15 | C16 | H3 | 0.0° | 0.1° |
| H3 | C16 | C17 | H4 | 0.1° | 0.1° |
| H4 | C17 | C18 | H5 | 0.0° | 0.0° |
| H8 | C3 | C11 | H9 | 135.6° | 67.1° |
| H8 | C3 | C11 | H10 | 108.4° | 172.9° |
| H8 | C3 | C4 | H11 | 73.2° | 62.5° |
| H8 | C3 | C4 | H12 | 169.6° | 177.6° |
| H13 | C6 | C7 | H14 | 0.7° | 0.1° |
| H14 | C7 | C8 | H15 | 0.7° | 0.0° |
| H15 | C8 | C9 | H16 | 0.6° | 0.0° |
| H16 | C9 | C10 | H17 | 0.5° | 0.0° |
