KKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | O2 | sing | 1.43Å | 1.43Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| F2 | C9 | sing | 1.40Å | 1.33Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C12 | sing | 1.81Å | 1.82Å | |
| S1 | C13 | sing | 1.76Å | 1.76Å | |
| O2 | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | F3 | sing | 1.40Å | 1.32Å | |
| C9 | F1 | sing | 1.40Å | 1.34Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C19 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O3 | sing | 1.36Å | 1.37Å | |
| O3 | C17 | sing | 1.43Å | 1.42Å | |
| O5 | C18 | doub | 1.21Å | 1.25Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | O4 | sing | 1.34Å | 1.24Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C6 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 109.3° | 109.5° |
| C1 | C2 | H13 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | O1 | C3 | 113.7° | 114.0° |
| O1 | C2 | H13 | 109.5° | 109.5° |
| O1 | C2 | H14 | 109.5° | 109.5° |
| O1 | C3 | C4 | 108.7° | 109.5° |
| O1 | C3 | C12 | 110.6° | 109.4° |
| O1 | C3 | H12 | 109.0° | 109.5° |
| C4 | C3 | C12 | 112.2° | 109.5° |
| C3 | C4 | O2 | 106.2° | 109.5° |
| C4 | C3 | H12 | 108.2° | 109.4° |
| C3 | C4 | H18 | 110.3° | 109.5° |
| C3 | C4 | H19 | 110.3° | 109.4° |
| C3 | C12 | S1 | 113.0° | 109.5° |
| C3 | C12 | H10 | 108.6° | 109.5° |
| C3 | C12 | H11 | 108.6° | 109.5° |
| C12 | C3 | H12 | 108.1° | 109.4° |
| C4 | O2 | C5 | 118.9° | 117.0° |
| O2 | C4 | H18 | 110.3° | 109.5° |
| O2 | C4 | H19 | 110.3° | 109.5° |
| C7 | C6 | C5 | 120.1° | 119.9° |
| C6 | C7 | C8 | 120.1° | 120.1° |
| C6 | C7 | H22 | 120.0° | 120.0° |
| C7 | C6 | H23 | 119.9° | 120.0° |
| C6 | C5 | O2 | 120.7° | 120.0° |
| C6 | C5 | C11 | 120.2° | 119.9° |
| C5 | C6 | H23 | 120.0° | 120.1° |
| F2 | C9 | C8 | 114.4° | 109.5° |
| F2 | C9 | F3 | 105.0° | 109.5° |
| F2 | C9 | F1 | 104.7° | 109.5° |
| C7 | C8 | C9 | 119.6° | 119.9° |
| C7 | C8 | C10 | 120.0° | 120.1° |
| C8 | C7 | H22 | 119.9° | 120.0° |
| C12 | S1 | C13 | 100.6° | 103.0° |
| S1 | C12 | H10 | 108.6° | 109.5° |
| S1 | C12 | H11 | 108.6° | 109.5° |
| S1 | C13 | C21 | 118.7° | 120.0° |
| S1 | C13 | C14 | 122.1° | 120.0° |
| O2 | C5 | C11 | 119.1° | 120.1° |
| C5 | C11 | C10 | 119.5° | 119.9° |
| C5 | C11 | H20 | 120.2° | 120.0° |
| C9 | C8 | C10 | 120.4° | 120.0° |
| C8 | C9 | F3 | 110.8° | 109.5° |
| C8 | C9 | F1 | 113.1° | 109.5° |
| C8 | C10 | C11 | 120.0° | 120.1° |
| C8 | C10 | H21 | 120.0° | 119.9° |
| F3 | C9 | F1 | 108.2° | 109.5° |
| C10 | C11 | H20 | 120.2° | 120.1° |
| C11 | C10 | H21 | 120.0° | 119.9° |
| C21 | C13 | C14 | 119.1° | 119.9° |
| C13 | C21 | C19 | 121.9° | 120.0° |
| C13 | C21 | H9 | 119.1° | 120.0° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C13 | C14 | H5 | 119.8° | 120.0° |
| C21 | C19 | C20 | 119.3° | 120.0° |
| C21 | C19 | C16 | 118.6° | 120.0° |
| C19 | C21 | H9 | 119.1° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H4 | 120.2° | 120.0° |
| C15 | C14 | H5 | 119.8° | 120.0° |
| C20 | C19 | C16 | 122.1° | 120.0° |
| C19 | C20 | H6 | 109.5° | 109.5° |
| C19 | C20 | H7 | 109.5° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C16 | C15 | 120.3° | 120.0° |
| C19 | C16 | O3 | 115.3° | 120.0° |
| C15 | C16 | O3 | 124.3° | 120.0° |
| C16 | C15 | H4 | 120.2° | 120.0° |
| C16 | O3 | C17 | 119.6° | 117.0° |
| O3 | C17 | C18 | 113.6° | 109.5° |
| O3 | C17 | H2 | 108.4° | 109.5° |
| O3 | C17 | H3 | 108.4° | 109.5° |
| O5 | C18 | C17 | 119.5° | 120.0° |
| O5 | C18 | O4 | 124.4° | 120.0° |
| C17 | C18 | O4 | 116.1° | 120.0° |
| C18 | C17 | H2 | 108.5° | 109.4° |
| C18 | C17 | H3 | 108.4° | 109.5° |
| C18 | O4 | H1 | 109.5° | 117.0° |
| H2 | C17 | H3 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
| H15 | C1 | H17 | 109.4° | 109.5° |
| H16 | C1 | H17 | 109.4° | 109.5° |
| H18 | C4 | H19 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | H13 | 120.0° | 120.0° |
| C1 | C2 | O1 | H14 | 120.0° | 120.0° |
| C1 | C2 | O1 | C3 | 131.7° | 180.0° |
| C1 | C2 | H13 | H14 | 120.1° | 120.0° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | O1 | C3 | C4 | 76.0° | 90.0° |
| C2 | O1 | C3 | C12 | 160.4° | 150.0° |
| C2 | O1 | C3 | H12 | 41.7° | 30.0° |
| O1 | C2 | H13 | H14 | 120.0° | 120.0° |
| O1 | C2 | C1 | H15 | 180.0° | 180.0° |
| O1 | C2 | C1 | H16 | 60.0° | 60.1° |
| O1 | C2 | C1 | H17 | 60.0° | 60.0° |
| O1 | C3 | C4 | C12 | 122.7° | 120.0° |
| O1 | C3 | C4 | H12 | 118.2° | 120.0° |
| O1 | C3 | C12 | H12 | 119.3° | 120.0° |
| O1 | C3 | C4 | O2 | 161.2° | 65.0° |
| O1 | C3 | C12 | S1 | 41.6° | 60.0° |
| O1 | C3 | C12 | H10 | 162.1° | 180.0° |
| O1 | C3 | C12 | H11 | 78.9° | 60.1° |
| C3 | O1 | C2 | H13 | 108.3° | 60.0° |
| C3 | O1 | C2 | H14 | 11.7° | 59.9° |
| O1 | C3 | C4 | H18 | 79.2° | 175.0° |
| O1 | C3 | C4 | H19 | 41.7° | 55.0° |
| C4 | C3 | C12 | H12 | 119.2° | 120.0° |
| C3 | C4 | O2 | H18 | 119.5° | 120.0° |
| C3 | C4 | O2 | H19 | 119.5° | 120.0° |
| C4 | C3 | C12 | S1 | 79.9° | 180.0° |
| C3 | C4 | O2 | C5 | 171.5° | 180.0° |
| C4 | C3 | C12 | H10 | 40.6° | 60.0° |
| C4 | C3 | C12 | H11 | 159.5° | 60.0° |
| C3 | C4 | H18 | H19 | 121.5° | 119.9° |
| C12 | C3 | C4 | O2 | 76.1° | 175.0° |
| C3 | C12 | S1 | H10 | 120.5° | 120.0° |
| C3 | C12 | S1 | H11 | 120.5° | 120.0° |
| C3 | C12 | S1 | C13 | 151.7° | 180.0° |
| C3 | C12 | H10 | H11 | 118.4° | 120.0° |
| C12 | C3 | C4 | H18 | 43.4° | 55.0° |
| C12 | C3 | C4 | H19 | 164.4° | 65.0° |
| C4 | O2 | C5 | C6 | 4.2° | 0.2° |
| C4 | O2 | C5 | C11 | 177.5° | 180.0° |
| O2 | C4 | C3 | H12 | 43.0° | 55.0° |
| O2 | C4 | H18 | H19 | 121.5° | 120.0° |
| C7 | C6 | C5 | H23 | 180.0° | 179.5° |
| C6 | C7 | C8 | H22 | 180.0° | 179.8° |
| C7 | C6 | C5 | O2 | 179.8° | 179.7° |
| C7 | C6 | C5 | C11 | 1.9° | 0.4° |
| C6 | C7 | C8 | C9 | 179.5° | 179.8° |
| C6 | C7 | C8 | C10 | 0.1° | 0.2° |
| C5 | C6 | C7 | C8 | 0.1° | 0.5° |
| C6 | C5 | O2 | C11 | 178.3° | 179.8° |
| C6 | C5 | C11 | C10 | 3.8° | 0.2° |
| C6 | C5 | C11 | H20 | 176.2° | 179.8° |
| C5 | C6 | C7 | H22 | 179.9° | 179.7° |
| F2 | C9 | C8 | C7 | 43.7° | 30.0° |
| F2 | C9 | C8 | F3 | 118.5° | 120.0° |
| F2 | C9 | C8 | F1 | 119.8° | 120.0° |
| F2 | C9 | C8 | C10 | 136.0° | 150.0° |
| F2 | C9 | F3 | F1 | 111.4° | 120.0° |
| C7 | C8 | C9 | C10 | 179.6° | 180.0° |
| C7 | C8 | C9 | F3 | 162.2° | 90.0° |
| C7 | C8 | C9 | F1 | 76.1° | 150.1° |
| C7 | C8 | C10 | C11 | 1.8° | 0.0° |
| C7 | C8 | C10 | H21 | 178.2° | 180.0° |
| C8 | C7 | C6 | H23 | 180.0° | 180.0° |
| C12 | S1 | C13 | C21 | 126.9° | 180.0° |
| C12 | S1 | C13 | C14 | 50.1° | 0.3° |
| S1 | C12 | H10 | H11 | 118.4° | 120.0° |
| S1 | C12 | C3 | H12 | 160.9° | 60.0° |
| S1 | C13 | C21 | C14 | 177.1° | 179.7° |
| S1 | C13 | C21 | C19 | 179.5° | 180.0° |
| S1 | C13 | C14 | C15 | 178.9° | 180.0° |
| S1 | C13 | C14 | H5 | 1.1° | 0.0° |
| S1 | C13 | C21 | H9 | 0.5° | 0.1° |
| C13 | S1 | C12 | H10 | 31.2° | 60.0° |
| C13 | S1 | C12 | H11 | 87.8° | 60.0° |
| O2 | C5 | C11 | C10 | 177.8° | 180.0° |
| C5 | O2 | C4 | H18 | 69.0° | 59.9° |
| C5 | O2 | C4 | H19 | 52.0° | 60.1° |
| O2 | C5 | C11 | H20 | 2.1° | 0.1° |
| O2 | C5 | C6 | H23 | 0.2° | 0.2° |
| C5 | C11 | C10 | C8 | 3.8° | 0.0° |
| C5 | C11 | C10 | H20 | 180.0° | 180.0° |
| C5 | C11 | C10 | H21 | 176.3° | 180.0° |
| C11 | C5 | C6 | H23 | 178.1° | 180.0° |
| C8 | C9 | F3 | F1 | 124.6° | 120.0° |
| C9 | C8 | C10 | C11 | 178.6° | 180.0° |
| C9 | C8 | C10 | H21 | 1.4° | 0.0° |
| C9 | C8 | C7 | H22 | 0.5° | 0.0° |
| C10 | C8 | C9 | F3 | 17.4° | 90.0° |
| C10 | C8 | C9 | F1 | 104.3° | 30.0° |
| C8 | C10 | C11 | H21 | 180.0° | 180.0° |
| C8 | C10 | C11 | H20 | 176.2° | 180.0° |
| C10 | C8 | C7 | H22 | 179.9° | 180.0° |
| C13 | C21 | C19 | H9 | 180.0° | 179.9° |
| C21 | C13 | C14 | C15 | 1.9° | 0.3° |
| C13 | C21 | C19 | C20 | 179.1° | 179.9° |
| C13 | C21 | C19 | C16 | 2.2° | 0.0° |
| C21 | C13 | C14 | H5 | 178.1° | 179.7° |
| C14 | C13 | C21 | C19 | 2.4° | 0.3° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.3° | 0.0° |
| C13 | C14 | C15 | H4 | 178.7° | 180.0° |
| C14 | C13 | C21 | H9 | 177.6° | 179.8° |
| C21 | C19 | C20 | C16 | 178.7° | 179.9° |
| C21 | C19 | C16 | C15 | 1.6° | 0.3° |
| C21 | C19 | C16 | O3 | 179.0° | 180.0° |
| C21 | C19 | C20 | H6 | 89.4° | 90.0° |
| C21 | C19 | C20 | H7 | 150.6° | 30.1° |
| C21 | C19 | C20 | H8 | 30.6° | 150.0° |
| C14 | C15 | C16 | C19 | 1.1° | 0.3° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | O3 | 178.4° | 180.0° |
| C20 | C19 | C16 | C15 | 179.7° | 179.8° |
| C20 | C19 | C16 | O3 | 2.3° | 0.0° |
| C19 | C20 | H6 | H7 | 120.0° | 120.0° |
| C19 | C20 | H6 | H8 | 120.0° | 120.0° |
| C19 | C20 | H7 | H8 | 120.0° | 120.0° |
| C20 | C19 | C21 | H9 | 0.9° | 0.0° |
| C19 | C16 | C15 | O3 | 177.2° | 179.8° |
| C19 | C16 | O3 | C17 | 167.3° | 179.7° |
| C19 | C16 | C15 | H4 | 178.9° | 179.7° |
| C16 | C19 | C20 | H6 | 89.3° | 90.0° |
| C16 | C19 | C20 | H7 | 30.7° | 150.0° |
| C16 | C19 | C20 | H8 | 150.7° | 30.0° |
| C16 | C19 | C21 | H9 | 177.8° | 180.0° |
| C15 | C16 | O3 | C17 | 15.4° | 0.1° |
| C16 | C15 | C14 | H5 | 178.7° | 180.0° |
| C16 | O3 | C17 | C18 | 88.1° | 180.0° |
| C16 | O3 | C17 | H2 | 151.2° | 60.1° |
| C16 | O3 | C17 | H3 | 32.5° | 60.0° |
| O3 | C16 | C15 | H4 | 1.7° | 0.0° |
| O3 | C17 | C18 | O5 | 3.3° | 0.1° |
| O3 | C17 | C18 | H2 | 120.6° | 120.0° |
| O3 | C17 | C18 | H3 | 120.6° | 120.0° |
| O3 | C17 | C18 | O4 | 177.6° | 179.8° |
| O3 | C17 | H2 | H3 | 118.1° | 120.1° |
| O5 | C18 | C17 | O4 | 179.1° | 179.7° |
| O5 | C18 | O4 | H1 | 0.0° | 0.0° |
| O5 | C18 | C17 | H2 | 117.3° | 120.1° |
| O5 | C18 | C17 | H3 | 123.9° | 120.0° |
| C17 | C18 | O4 | H1 | 179.0° | 179.7° |
| C18 | C17 | H2 | H3 | 118.1° | 120.0° |
| O4 | C18 | C17 | H2 | 61.8° | 60.3° |
| O4 | C18 | C17 | H3 | 57.0° | 59.7° |
| H4 | C15 | C14 | H5 | 1.3° | 0.0° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H10 | C12 | C3 | H12 | 78.6° | 60.0° |
| H11 | C12 | C3 | H12 | 40.3° | 180.0° |
| H12 | C3 | C4 | H18 | 162.5° | 65.0° |
| H12 | C3 | C4 | H19 | 76.5° | 175.1° |
| H13 | C2 | C1 | H15 | 60.0° | 60.0° |
| H13 | C2 | C1 | H16 | 60.0° | 179.9° |
| H13 | C2 | C1 | H17 | 180.0° | 60.0° |
| H14 | C2 | C1 | H15 | 60.0° | 60.0° |
| H14 | C2 | C1 | H16 | 180.0° | 60.0° |
| H14 | C2 | C1 | H17 | 60.0° | 180.0° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
| H20 | C11 | C10 | H21 | 3.7° | 0.0° |
| H22 | C7 | C6 | H23 | 0.1° | 0.2° |
