K1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C8 | doub | 1.21Å | 1.46Å | |
| C8 | O1 | sing | 1.34Å | 1.27Å | |
| C8 | C24 | sing | 1.51Å | 1.53Å | |
| C24 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C1 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C10 | O3 | doub | 1.21Å | 1.23Å | |
| C10 | S1 | sing | 1.71Å | 1.70Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| S1 | C11 | sing | 1.81Å | 1.78Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.47Å | 1.55Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C8 | O1 | 122.7° | 120.0° |
| O2 | C8 | C24 | 138.9° | 120.0° |
| O1 | C8 | C24 | 98.2° | 120.0° |
| C8 | O1 | H1 | 109.5° | 117.0° |
| C8 | C24 | C9 | 117.9° | 109.5° |
| C8 | C24 | H2 | 107.3° | 109.5° |
| C8 | C24 | H3 | 107.3° | 109.5° |
| C24 | C9 | C1 | 105.0° | 109.4° |
| C24 | C9 | C10 | 124.1° | 109.4° |
| C9 | C24 | H2 | 107.3° | 109.4° |
| C9 | C24 | H3 | 107.3° | 109.5° |
| C24 | C9 | H4 | 103.6° | 109.5° |
| C1 | C9 | C10 | 114.2° | 109.5° |
| C9 | C1 | C2 | 124.6° | 109.4° |
| C1 | C9 | H4 | 103.7° | 109.5° |
| C9 | C1 | H5 | 105.6° | 109.5° |
| C9 | C1 | H6 | 105.6° | 109.5° |
| C9 | C10 | O3 | 121.0° | 120.0° |
| C9 | C10 | S1 | 122.8° | 120.0° |
| C10 | C9 | H4 | 103.9° | 109.5° |
| C1 | C2 | C3 | 115.6° | 120.0° |
| C1 | C2 | C7 | 126.2° | 120.0° |
| C2 | C1 | H5 | 105.6° | 109.5° |
| C2 | C1 | H6 | 105.6° | 109.4° |
| O3 | C10 | S1 | 116.1° | 120.0° |
| C10 | S1 | C11 | 112.5° | 100.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C3 | C2 | C7 | 117.8° | 120.0° |
| C2 | C3 | H7 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C4 | C3 | H7 | 119.5° | 120.0° |
| C3 | C4 | H8 | 119.7° | 120.0° |
| C2 | C7 | C6 | 120.4° | 120.0° |
| C2 | C7 | H11 | 119.8° | 120.0° |
| S1 | C11 | C12 | 116.3° | 109.5° |
| S1 | C11 | H12 | 107.7° | 109.5° |
| S1 | C11 | H13 | 107.7° | 109.5° |
| C11 | C12 | O4 | 113.4° | 120.0° |
| C11 | C12 | C13 | 126.7° | 120.0° |
| C12 | C11 | H12 | 107.7° | 109.5° |
| C12 | C11 | H13 | 107.8° | 109.5° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H8 | 119.7° | 120.0° |
| C4 | C5 | H9 | 120.1° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C7 | C6 | H10 | 119.8° | 120.0° |
| C6 | C7 | H11 | 119.8° | 120.0° |
| O4 | C12 | C13 | 119.9° | 120.0° |
| C12 | C13 | C18 | 121.7° | 120.2° |
| C12 | C13 | C14 | 120.2° | 120.2° |
| C6 | C5 | H9 | 120.1° | 120.0° |
| C5 | C6 | H10 | 119.8° | 120.1° |
| C18 | C13 | C14 | 118.1° | 119.6° |
| C13 | C18 | C17 | 120.7° | 119.8° |
| C13 | C18 | H18 | 119.7° | 120.0° |
| C13 | C14 | C15 | 121.1° | 119.9° |
| C13 | C14 | H14 | 119.4° | 120.1° |
| C18 | C17 | C16 | 120.1° | 120.2° |
| C18 | C17 | H17 | 119.9° | 119.9° |
| C17 | C18 | H18 | 119.7° | 120.1° |
| C14 | C15 | C16 | 119.8° | 120.2° |
| C15 | C14 | H14 | 119.4° | 120.1° |
| C14 | C15 | H15 | 120.1° | 119.9° |
| C17 | C16 | C15 | 120.1° | 120.3° |
| C17 | C16 | H16 | 119.9° | 119.8° |
| C16 | C17 | H17 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.1° | 119.9° |
| C15 | C16 | H16 | 120.0° | 119.8° |
| H2 | C24 | H3 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C8 | O1 | C24 | 176.8° | 180.0° |
| O2 | C8 | C24 | C9 | 113.5° | 4.9° |
| O2 | C8 | O1 | H1 | 0.0° | 0.0° |
| O2 | C8 | C24 | H2 | 7.7° | 115.1° |
| O2 | C8 | C24 | H3 | 125.3° | 124.9° |
| O1 | C8 | C24 | C9 | 70.6° | 175.1° |
| O1 | C8 | C24 | H2 | 168.2° | 64.9° |
| O1 | C8 | C24 | H3 | 50.6° | 55.0° |
| C8 | C24 | C9 | H2 | 121.2° | 120.0° |
| C8 | C24 | C9 | H3 | 121.2° | 120.1° |
| C8 | C24 | C9 | C1 | 95.3° | 63.9° |
| C8 | C24 | C9 | C10 | 130.8° | 56.1° |
| C24 | C8 | O1 | H1 | 176.8° | 180.0° |
| C8 | C24 | H2 | H3 | 116.2° | 120.0° |
| C8 | C24 | C9 | H4 | 13.2° | 176.1° |
| C24 | C9 | C1 | C10 | 139.2° | 119.9° |
| C24 | C9 | C1 | H4 | 108.4° | 120.0° |
| C24 | C9 | C10 | H4 | 117.4° | 120.0° |
| C24 | C9 | C1 | C2 | 164.5° | 65.0° |
| C24 | C9 | C10 | O3 | 62.3° | 120.0° |
| C24 | C9 | C10 | S1 | 121.3° | 60.0° |
| C9 | C24 | H2 | H3 | 116.2° | 119.9° |
| C24 | C9 | C1 | H5 | 42.4° | 55.0° |
| C24 | C9 | C1 | H6 | 73.4° | 175.0° |
| C1 | C9 | C10 | H4 | 112.2° | 120.0° |
| C9 | C1 | C2 | H5 | 122.1° | 120.0° |
| C9 | C1 | C2 | H6 | 122.1° | 120.0° |
| C1 | C9 | C10 | O3 | 68.1° | 0.0° |
| C1 | C9 | C10 | S1 | 108.3° | 180.0° |
| C9 | C1 | C2 | C3 | 133.9° | 89.0° |
| C9 | C1 | C2 | C7 | 52.6° | 90.7° |
| C1 | C9 | C24 | H2 | 25.9° | 176.1° |
| C1 | C9 | C24 | H3 | 143.5° | 56.2° |
| C9 | C1 | H5 | H6 | 113.2° | 120.0° |
| C10 | C9 | C1 | C2 | 56.3° | 175.0° |
| C9 | C10 | O3 | S1 | 176.7° | 180.0° |
| C9 | C10 | S1 | C11 | 158.6° | 180.0° |
| C10 | C9 | C24 | H2 | 108.0° | 64.0° |
| C10 | C9 | C24 | H3 | 9.6° | 176.1° |
| C10 | C9 | C1 | H5 | 178.3° | 65.0° |
| C10 | C9 | C1 | H6 | 65.8° | 55.1° |
| C1 | C2 | C3 | C7 | 174.0° | 179.8° |
| C1 | C2 | C3 | C4 | 177.2° | 180.0° |
| C1 | C2 | C7 | C6 | 176.1° | 179.8° |
| C2 | C1 | C9 | H4 | 56.1° | 55.0° |
| C2 | C1 | H5 | H6 | 113.2° | 120.0° |
| C1 | C2 | C3 | H7 | 2.8° | 0.0° |
| C1 | C2 | C7 | H11 | 3.9° | 0.1° |
| O3 | C10 | S1 | C11 | 24.8° | 0.0° |
| O3 | C10 | C9 | H4 | 179.7° | 120.0° |
| C10 | S1 | C11 | C12 | 91.5° | 180.0° |
| S1 | C10 | C9 | H4 | 3.9° | 60.0° |
| C10 | S1 | C11 | H12 | 29.5° | 60.0° |
| C10 | S1 | C11 | H13 | 147.5° | 60.0° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.0° |
| C3 | C2 | C7 | C6 | 2.7° | 0.4° |
| C3 | C2 | C1 | H5 | 11.8° | 151.0° |
| C3 | C2 | C1 | H6 | 104.0° | 30.9° |
| C2 | C3 | C4 | H8 | 178.6° | 180.0° |
| C3 | C2 | C7 | H11 | 177.3° | 179.7° |
| C4 | C3 | C2 | C7 | 3.2° | 0.2° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H9 | 179.1° | 179.9° |
| C2 | C7 | C6 | H11 | 180.0° | 179.9° |
| C2 | C7 | C6 | C5 | 0.5° | 0.4° |
| C7 | C2 | C1 | H5 | 174.7° | 29.3° |
| C7 | C2 | C1 | H6 | 69.4° | 149.3° |
| C7 | C2 | C3 | H7 | 176.8° | 179.8° |
| C2 | C7 | C6 | H10 | 179.5° | 179.8° |
| S1 | C11 | C12 | H12 | 121.0° | 120.0° |
| S1 | C11 | C12 | H13 | 121.0° | 120.0° |
| S1 | C11 | C12 | O4 | 175.5° | 0.0° |
| S1 | C11 | C12 | C13 | 6.4° | 180.0° |
| S1 | C11 | H12 | H13 | 116.9° | 120.0° |
| C11 | C12 | O4 | C13 | 178.2° | 180.0° |
| C11 | C12 | C13 | C18 | 54.4° | 180.0° |
| C11 | C12 | C13 | C14 | 127.4° | 0.3° |
| C12 | C11 | H12 | H13 | 116.9° | 120.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.2° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C5 | C4 | C3 | H7 | 178.6° | 180.0° |
| C4 | C5 | C6 | H10 | 178.7° | 180.0° |
| C7 | C6 | C5 | H10 | 180.0° | 179.8° |
| C7 | C6 | C5 | H9 | 178.6° | 179.8° |
| O4 | C12 | C13 | C18 | 123.6° | 0.0° |
| O4 | C12 | C13 | C14 | 54.6° | 179.8° |
| O4 | C12 | C11 | H12 | 54.5° | 120.0° |
| O4 | C12 | C11 | H13 | 63.5° | 120.0° |
| C12 | C13 | C18 | C14 | 178.2° | 179.8° |
| C12 | C13 | C18 | C17 | 178.3° | 179.7° |
| C12 | C13 | C14 | C15 | 178.3° | 180.0° |
| C13 | C12 | C11 | H12 | 127.4° | 60.0° |
| C13 | C12 | C11 | H13 | 114.6° | 60.0° |
| C12 | C13 | C14 | H14 | 1.7° | 0.0° |
| C12 | C13 | C18 | H18 | 1.7° | 0.0° |
| C6 | C5 | C4 | H8 | 179.1° | 180.0° |
| C5 | C6 | C7 | H11 | 179.5° | 179.7° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | C14 | C15 | 0.0° | 0.2° |
| C13 | C18 | C17 | C16 | 0.3° | 0.6° |
| C18 | C13 | C14 | H14 | 180.0° | 179.8° |
| C13 | C18 | C17 | H17 | 179.7° | 179.7° |
| C14 | C13 | C18 | C17 | 0.1° | 0.5° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C18 | H18 | 179.9° | 179.8° |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C18 | C17 | C16 | H16 | 179.6° | 179.7° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | H15 | 179.7° | 179.9° |
| C16 | C17 | C18 | H18 | 179.7° | 179.7° |
| C16 | C15 | C14 | H14 | 179.9° | 179.9° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| H2 | C24 | C9 | H4 | 134.4° | 56.1° |
| H3 | C24 | C9 | H4 | 108.0° | 63.8° |
| H4 | C9 | C1 | H5 | 66.0° | 175.0° |
| H4 | C9 | C1 | H6 | 178.1° | 65.0° |
| H7 | C3 | C4 | H8 | 1.4° | 0.1° |
| H8 | C4 | C5 | H9 | 0.9° | 0.0° |
| H9 | C5 | C6 | H10 | 1.3° | 0.1° |
| H10 | C6 | C7 | H11 | 0.5° | 0.1° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.4° | 0.0° |
| H16 | C16 | C17 | H17 | 0.4° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.0° |
