CKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| C19 | C18 | sing | 1.51Å | 1.50Å | |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.55Å | 1.53Å | |
| C26 | C08 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| N | C14 | sing | 1.47Å | 1.45Å | |
| N | C13 | sing | 1.35Å | 1.44Å | |
| C24 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| O06 | S01 | doub | 1.42Å | 1.55Å | |
| C18 | C17 | sing | 1.48Å | 1.51Å | |
| C18 | C22 | doub | 1.32Å | 1.51Å | |
| C17 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | S01 | sing | 1.76Å | 1.82Å | |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.47Å | 1.52Å | |
| C12 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| S01 | O | doub | 1.42Å | 1.53Å | |
| C13 | O04 | doub | 1.22Å | 1.22Å | |
| C23 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.78Å | |
| C11 | N02 | sing | 1.39Å | 1.45Å | |
| N02 | S | sing | 1.66Å | 1.67Å | |
| S | O03 | doub | 1.42Å | 1.42Å | |
| S | O05 | doub | 1.42Å | 1.41Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| S01 | O1 | sing | 1.52Å | 1.55Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 107.8° | 104.8° |
| C19 | C20 | C21 | 106.0° | 101.7° |
| C19 | C20 | H2 | 110.3° | 111.0° |
| C19 | C20 | H3 | 110.3° | 111.0° |
| C20 | C19 | H18 | 109.9° | 110.3° |
| C20 | C19 | H19 | 109.9° | 110.3° |
| C19 | C18 | C17 | 126.3° | 124.6° |
| C19 | C18 | C22 | 108.9° | 110.8° |
| C18 | C19 | H18 | 109.9° | 110.4° |
| C18 | C19 | H19 | 109.9° | 110.4° |
| C26 | C25 | C24 | 120.8° | 120.0° |
| C25 | C26 | C08 | 118.9° | 120.0° |
| C25 | C26 | H9 | 120.6° | 120.0° |
| C26 | C25 | H21 | 119.6° | 120.0° |
| C25 | C24 | C10 | 118.8° | 120.0° |
| C25 | C24 | H8 | 120.6° | 120.0° |
| C24 | C25 | H21 | 119.6° | 120.0° |
| C20 | C21 | C22 | 106.3° | 104.8° |
| C21 | C20 | H2 | 110.3° | 111.0° |
| C21 | C20 | H3 | 110.3° | 111.0° |
| C20 | C21 | H4 | 110.3° | 110.4° |
| C20 | C21 | H5 | 110.3° | 110.4° |
| C26 | C08 | S01 | 124.0° | 120.0° |
| C26 | C08 | C09 | 120.3° | 120.0° |
| C08 | C26 | H9 | 120.5° | 120.1° |
| C15 | C16 | C17 | 119.9° | 120.4° |
| C16 | C15 | C12 | 119.3° | 120.2° |
| C16 | C15 | H1 | 120.3° | 119.9° |
| C15 | C16 | H16 | 120.1° | 119.8° |
| C16 | C17 | C18 | 121.4° | 120.0° |
| C16 | C17 | C23 | 120.6° | 120.1° |
| C17 | C16 | H16 | 120.0° | 119.8° |
| C14 | N | C13 | 118.7° | 119.9° |
| C14 | N | H10 | 120.7° | 120.0° |
| N | C14 | H13 | 109.5° | 109.5° |
| N | C14 | H14 | 109.4° | 109.5° |
| N | C14 | H15 | 109.5° | 109.4° |
| N | C13 | C12 | 121.7° | 120.0° |
| N | C13 | O04 | 119.2° | 120.0° |
| C13 | N | H10 | 120.6° | 120.1° |
| C24 | C10 | C09 | 120.5° | 120.0° |
| C24 | C10 | S | 124.4° | 120.0° |
| C10 | C24 | H8 | 120.6° | 119.9° |
| C15 | C12 | C13 | 123.1° | 120.1° |
| C15 | C12 | C11 | 120.2° | 119.8° |
| C12 | C15 | H1 | 120.3° | 119.9° |
| O06 | S01 | C08 | 112.2° | 106.4° |
| O06 | S01 | O | 101.9° | 123.2° |
| O06 | S01 | O1 | 113.3° | 106.4° |
| C17 | C18 | C22 | 124.9° | 124.6° |
| C18 | C17 | C23 | 118.0° | 119.9° |
| C18 | C22 | C21 | 105.7° | 110.8° |
| C18 | C22 | H6 | 127.2° | 124.6° |
| C17 | C23 | C11 | 119.2° | 119.8° |
| C17 | C23 | H20 | 120.4° | 120.1° |
| S01 | C08 | C09 | 115.7° | 120.0° |
| C08 | S01 | O | 107.2° | 106.4° |
| C08 | S01 | O1 | 111.1° | 107.2° |
| C08 | C09 | C10 | 120.7° | 120.0° |
| C08 | C09 | H12 | 119.6° | 120.0° |
| C22 | C21 | H4 | 110.2° | 110.4° |
| C22 | C21 | H5 | 110.2° | 110.4° |
| C21 | C22 | H6 | 127.1° | 124.6° |
| C13 | C12 | C11 | 116.6° | 120.1° |
| C12 | C13 | O04 | 119.1° | 120.0° |
| C12 | C11 | C23 | 120.7° | 119.6° |
| C12 | C11 | N02 | 118.2° | 120.2° |
| O | S01 | O1 | 110.5° | 106.4° |
| C23 | C11 | N02 | 121.1° | 120.2° |
| C11 | C23 | H20 | 120.4° | 120.0° |
| C09 | C10 | S | 115.1° | 120.0° |
| C10 | C09 | H12 | 119.6° | 120.0° |
| C10 | S | N02 | 113.8° | 107.2° |
| C10 | S | O03 | 108.5° | 106.4° |
| C10 | S | O05 | 109.9° | 106.4° |
| C11 | N02 | S | 119.9° | 120.0° |
| C11 | N02 | H22 | 106.8° | 120.0° |
| N02 | S | O03 | 110.7° | 106.4° |
| N02 | S | O05 | 111.3° | 106.4° |
| S | N02 | H22 | 106.8° | 120.0° |
| O03 | S | O05 | 102.1° | 123.2° |
| H2 | C20 | H3 | 109.5° | 110.9° |
| H4 | C21 | H5 | 109.5° | 110.4° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.4° | 110.4° |
| S01 | O1 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H18 | 119.8° | 118.8° |
| C20 | C19 | C18 | H19 | 119.8° | 118.8° |
| C19 | C20 | C21 | H2 | 119.4° | 118.1° |
| C19 | C20 | C21 | H3 | 119.4° | 118.1° |
| C20 | C19 | C18 | C17 | 179.6° | 163.4° |
| C20 | C19 | C18 | C22 | 0.4° | 16.5° |
| C19 | C20 | C21 | C22 | 22.7° | 24.9° |
| C19 | C20 | H2 | H3 | 121.6° | 123.9° |
| C19 | C20 | C21 | H4 | 96.8° | 143.8° |
| C19 | C20 | C21 | H5 | 142.1° | 93.9° |
| C20 | C19 | H18 | H19 | 120.8° | 122.2° |
| C18 | C19 | C20 | C21 | 13.8° | 24.9° |
| C19 | C18 | C17 | C16 | 26.8° | 65.2° |
| C19 | C18 | C17 | C22 | 179.1° | 180.0° |
| C19 | C18 | C17 | C23 | 153.0° | 115.0° |
| C19 | C18 | C22 | C21 | 14.4° | 0.0° |
| C18 | C19 | C20 | H2 | 133.3° | 143.1° |
| C18 | C19 | C20 | H3 | 105.6° | 93.2° |
| C19 | C18 | C22 | H6 | 165.6° | 180.0° |
| C18 | C19 | H18 | H19 | 120.8° | 122.4° |
| C26 | C25 | C24 | H21 | 180.0° | 179.7° |
| C25 | C26 | C08 | H9 | 180.0° | 179.5° |
| C26 | C25 | C24 | C10 | 0.2° | 0.0° |
| C25 | C26 | C08 | S01 | 179.8° | 179.4° |
| C25 | C26 | C08 | C09 | 0.4° | 0.5° |
| C26 | C25 | C24 | H8 | 179.8° | 180.0° |
| C24 | C25 | C26 | C08 | 0.3° | 0.2° |
| C25 | C24 | C10 | H8 | 180.0° | 180.0° |
| C25 | C24 | C10 | C09 | 0.1° | 0.0° |
| C25 | C24 | C10 | S | 179.4° | 179.8° |
| C24 | C25 | C26 | H9 | 179.7° | 179.8° |
| C20 | C21 | C22 | C18 | 22.8° | 16.6° |
| C20 | C21 | C22 | H4 | 119.5° | 118.8° |
| C20 | C21 | C22 | H5 | 119.5° | 118.8° |
| C21 | C20 | H2 | H3 | 121.6° | 123.8° |
| C20 | C21 | H4 | H5 | 121.5° | 122.3° |
| C20 | C21 | C22 | H6 | 157.2° | 163.5° |
| C21 | C20 | C19 | H18 | 133.6° | 93.9° |
| C21 | C20 | C19 | H19 | 105.9° | 143.8° |
| C26 | C08 | S01 | O06 | 27.3° | 156.4° |
| C26 | C08 | S01 | C09 | 179.4° | 180.0° |
| C26 | C08 | S01 | O | 138.4° | 23.5° |
| C26 | C08 | C09 | C10 | 0.3° | 0.5° |
| C26 | C08 | C09 | H12 | 179.7° | 179.5° |
| C08 | C26 | C25 | H21 | 179.6° | 180.0° |
| C26 | C08 | S01 | O1 | 100.7° | 90.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C12 | H1 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 180.0° | 179.8° |
| C15 | C16 | C17 | C23 | 0.2° | 0.0° |
| C16 | C15 | C12 | C13 | 179.7° | 179.7° |
| C16 | C15 | C12 | C11 | 0.2° | 0.2° |
| C17 | C16 | C15 | C12 | 0.2° | 0.0° |
| C16 | C17 | C18 | C23 | 179.8° | 179.8° |
| C16 | C17 | C18 | C22 | 154.1° | 114.7° |
| C16 | C17 | C23 | C11 | 0.6° | 0.3° |
| C17 | C16 | C15 | H1 | 179.8° | 179.7° |
| C16 | C17 | C23 | H20 | 179.4° | 180.0° |
| C14 | N | C13 | H10 | 180.0° | 180.0° |
| C14 | N | C13 | C12 | 179.5° | 180.0° |
| C14 | N | C13 | O04 | 0.9° | 0.0° |
| N | C14 | H13 | H14 | 120.0° | 120.0° |
| N | C14 | H13 | H15 | 120.0° | 119.9° |
| N | C14 | H14 | H15 | 120.0° | 120.0° |
| N | C13 | C12 | C15 | 41.6° | 0.1° |
| N | C13 | C12 | O04 | 178.7° | 180.0° |
| N | C13 | C12 | C11 | 138.0° | 180.0° |
| C13 | N | C14 | H13 | 180.0° | 60.0° |
| C13 | N | C14 | H14 | 60.0° | 60.0° |
| C13 | N | C14 | H15 | 60.0° | 180.0° |
| C24 | C10 | C09 | C08 | 0.2° | 0.3° |
| C24 | C10 | C09 | S | 179.4° | 179.7° |
| C24 | C10 | S | N02 | 45.2° | 89.7° |
| C24 | C10 | S | O03 | 78.4° | 23.8° |
| C24 | C10 | S | O05 | 170.8° | 156.7° |
| C24 | C10 | C09 | H12 | 179.8° | 179.7° |
| C10 | C24 | C25 | H21 | 179.8° | 179.7° |
| C15 | C12 | C13 | C11 | 179.5° | 180.0° |
| C15 | C12 | C13 | O04 | 139.8° | 180.0° |
| C15 | C12 | C11 | C23 | 0.2° | 0.5° |
| C15 | C12 | C11 | N02 | 179.2° | 180.0° |
| C12 | C15 | C16 | H16 | 179.8° | 180.0° |
| O06 | S01 | C08 | O | 111.1° | 132.9° |
| O06 | S01 | C08 | O1 | 128.0° | 113.5° |
| O06 | S01 | C08 | C09 | 152.2° | 23.5° |
| O06 | S01 | O | O1 | 120.7° | 123.0° |
| O06 | S01 | O1 | H7 | 113.7° | 66.5° |
| C17 | C18 | C22 | C21 | 166.3° | 180.0° |
| C18 | C17 | C23 | C11 | 179.6° | 180.0° |
| C17 | C18 | C22 | H6 | 13.7° | 0.1° |
| C18 | C17 | C16 | H16 | 0.0° | 0.2° |
| C17 | C18 | C19 | H18 | 59.8° | 77.7° |
| C17 | C18 | C19 | H19 | 60.6° | 44.6° |
| C18 | C17 | C23 | H20 | 0.4° | 0.2° |
| C22 | C18 | C17 | C23 | 26.1° | 65.0° |
| C18 | C22 | C21 | H6 | 180.0° | 179.9° |
| C18 | C22 | C21 | H4 | 96.7° | 135.4° |
| C18 | C22 | C21 | H5 | 142.3° | 102.2° |
| C22 | C18 | C19 | H18 | 119.4° | 102.3° |
| C22 | C18 | C19 | H19 | 120.1° | 135.4° |
| C17 | C23 | C11 | C12 | 0.6° | 0.5° |
| C17 | C23 | C11 | H20 | 180.0° | 179.7° |
| C17 | C23 | C11 | N02 | 179.5° | 180.0° |
| C23 | C17 | C16 | H16 | 179.8° | 180.0° |
| C08 | S01 | O | O1 | 121.3° | 114.1° |
| S01 | C08 | C09 | C10 | 179.8° | 179.4° |
| S01 | C08 | C26 | H9 | 0.2° | 0.1° |
| S01 | C08 | C09 | H12 | 0.2° | 0.6° |
| C08 | S01 | O1 | H7 | 118.9° | 180.0° |
| C09 | C08 | S01 | O | 41.1° | 156.5° |
| C08 | C09 | C10 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | S | 179.5° | 180.0° |
| C09 | C08 | C26 | H9 | 179.6° | 180.0° |
| C09 | C08 | S01 | O1 | 79.8° | 90.0° |
| C22 | C21 | C20 | H2 | 142.1° | 143.1° |
| C22 | C21 | C20 | H3 | 96.8° | 93.2° |
| C22 | C21 | H4 | H5 | 121.4° | 122.3° |
| C13 | C12 | C11 | C23 | 179.3° | 179.5° |
| C13 | C12 | C11 | N02 | 0.4° | 0.0° |
| C13 | C12 | C15 | H1 | 0.3° | 0.0° |
| C12 | C13 | N | H10 | 0.5° | 0.0° |
| C11 | C12 | C13 | O04 | 40.7° | 0.0° |
| C12 | C11 | C23 | N02 | 178.9° | 179.5° |
| C12 | C11 | N02 | S | 174.4° | 144.7° |
| C11 | C12 | C15 | H1 | 179.8° | 180.0° |
| C12 | C11 | C23 | H20 | 179.4° | 179.8° |
| C12 | C11 | N02 | H22 | 53.0° | 35.2° |
| O | S01 | O1 | H7 | 0.0° | 66.4° |
| O04 | C13 | N | H10 | 179.1° | 180.0° |
| C23 | C11 | N02 | S | 4.5° | 35.8° |
| C23 | C11 | N02 | H22 | 125.9° | 144.3° |
| C09 | C10 | S | N02 | 135.4° | 90.0° |
| C09 | C10 | S | O03 | 101.0° | 156.5° |
| C09 | C10 | S | O05 | 9.8° | 23.5° |
| C09 | C10 | C24 | H8 | 179.9° | 180.0° |
| C10 | S | N02 | C11 | 61.9° | 60.5° |
| C10 | S | N02 | O03 | 122.4° | 113.5° |
| C10 | S | N02 | O05 | 124.8° | 113.6° |
| C10 | S | O03 | O05 | 116.0° | 123.0° |
| S | C10 | C24 | H8 | 0.6° | 0.3° |
| S | C10 | C09 | H12 | 0.5° | 0.0° |
| C10 | S | N02 | H22 | 59.5° | 119.4° |
| C11 | N02 | S | H22 | 121.4° | 179.9° |
| C11 | N02 | S | O03 | 175.7° | 53.0° |
| C11 | N02 | S | O05 | 62.9° | 174.0° |
| N02 | C11 | C23 | H20 | 0.5° | 0.3° |
| N02 | S | O03 | O05 | 118.5° | 122.9° |
| O03 | S | N02 | H22 | 62.9° | 127.0° |
| O05 | S | N02 | H22 | 175.7° | 5.9° |
| H1 | C15 | C16 | H16 | 0.2° | 0.3° |
| H2 | C20 | C21 | H4 | 22.6° | 98.1° |
| H2 | C20 | C21 | H5 | 98.4° | 24.2° |
| H2 | C20 | C19 | H18 | 107.0° | 24.2° |
| H2 | C20 | C19 | H19 | 13.5° | 98.1° |
| H3 | C20 | C21 | H4 | 143.7° | 25.7° |
| H3 | C20 | C21 | H5 | 22.7° | 148.0° |
| H3 | C20 | C19 | H18 | 14.1° | 148.0° |
| H3 | C20 | C19 | H19 | 134.6° | 25.7° |
| H4 | C21 | C22 | H6 | 83.3° | 44.7° |
| H5 | C21 | C22 | H6 | 37.7° | 77.7° |
| H8 | C24 | C25 | H21 | 0.2° | 0.3° |
| H9 | C26 | C25 | H21 | 0.3° | 0.5° |
| H10 | N | C14 | H13 | 0.0° | 120.0° |
| H10 | N | C14 | H14 | 120.0° | 119.9° |
| H10 | N | C14 | H15 | 120.0° | 0.1° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
