WWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | S14 | sing | 1.81Å | 1.81Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | sing | 1.53Å | 1.51Å | |
| C13 | S14 | sing | 1.81Å | 1.81Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | O27 | doub | 1.21Å | 1.23Å | |
| C24 | C23 | sing | 1.53Å | 1.51Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C11 | O1 | sing | 1.34Å | 1.33Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | H24 | sing | 1.09Å | 1.10Å | |
| C13 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| O1 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | S14 | 115.3° | 109.5° |
| C15 | C16 | C17 | 112.0° | 109.5° |
| C16 | C15 | H3 | 108.0° | 109.5° |
| C16 | C15 | H4 | 108.0° | 109.5° |
| C15 | C16 | H5 | 108.8° | 109.4° |
| C15 | C16 | H6 | 108.8° | 109.4° |
| C15 | S14 | C13 | 98.6° | 103.0° |
| S14 | C15 | H3 | 108.0° | 109.5° |
| S14 | C15 | H4 | 108.0° | 109.5° |
| C17 | C18 | C19 | 113.9° | 109.5° |
| C18 | C17 | C16 | 114.2° | 109.5° |
| C18 | C17 | H7 | 108.3° | 109.5° |
| C18 | C17 | H8 | 108.3° | 109.5° |
| C17 | C18 | H9 | 108.4° | 109.5° |
| C17 | C18 | H10 | 108.4° | 109.5° |
| C18 | C19 | C20 | 113.2° | 109.5° |
| C19 | C18 | H9 | 108.3° | 109.4° |
| C19 | C18 | H10 | 108.4° | 109.5° |
| C18 | C19 | H11 | 108.5° | 109.5° |
| C18 | C19 | H12 | 108.5° | 109.5° |
| C17 | C16 | H5 | 108.8° | 109.5° |
| C17 | C16 | H6 | 108.9° | 109.5° |
| C16 | C17 | H7 | 108.3° | 109.5° |
| C16 | C17 | H8 | 108.3° | 109.4° |
| C20 | C21 | C22 | 113.2° | 109.5° |
| C21 | C20 | C19 | 113.2° | 109.5° |
| C21 | C20 | H13 | 108.5° | 109.5° |
| C21 | C20 | H14 | 108.5° | 109.5° |
| C20 | C21 | H15 | 108.5° | 109.5° |
| C20 | C21 | H16 | 108.5° | 109.4° |
| C21 | C22 | C23 | 113.2° | 109.5° |
| C22 | C21 | H15 | 108.5° | 109.5° |
| C22 | C21 | H16 | 108.5° | 109.5° |
| C21 | C22 | H17 | 108.6° | 109.5° |
| C21 | C22 | H18 | 108.5° | 109.5° |
| C20 | C19 | H11 | 108.5° | 109.4° |
| C20 | C19 | H12 | 108.5° | 109.5° |
| C19 | C20 | H13 | 108.5° | 109.5° |
| C19 | C20 | H14 | 108.5° | 109.4° |
| S14 | C13 | C12 | 112.7° | 109.4° |
| S14 | C13 | H24 | 108.6° | 109.4° |
| S14 | C13 | H25 | 108.7° | 109.5° |
| C13 | C12 | C11 | 109.2° | 109.5° |
| C13 | C12 | H1 | 109.5° | 109.5° |
| C13 | C12 | H2 | 109.5° | 109.5° |
| C12 | C13 | H24 | 108.7° | 109.5° |
| C12 | C13 | H25 | 108.6° | 109.5° |
| C22 | C23 | C24 | 113.8° | 109.5° |
| C23 | C22 | H17 | 108.5° | 109.4° |
| C23 | C22 | H18 | 108.5° | 109.4° |
| C22 | C23 | H26 | 108.4° | 109.5° |
| C22 | C23 | H27 | 108.4° | 109.5° |
| C12 | C11 | O27 | 121.8° | 120.0° |
| C12 | C11 | O1 | 115.5° | 120.0° |
| C11 | C12 | H1 | 109.6° | 109.4° |
| C11 | C12 | H2 | 109.6° | 109.4° |
| O27 | C11 | O1 | 122.7° | 120.0° |
| C23 | C24 | C25 | 112.9° | 109.5° |
| C23 | C24 | H19 | 108.6° | 109.5° |
| C23 | C24 | H20 | 108.7° | 109.5° |
| C24 | C23 | H26 | 108.4° | 109.4° |
| C24 | C23 | H27 | 108.4° | 109.5° |
| C24 | C25 | C26 | 112.2° | 109.5° |
| C25 | C24 | H19 | 108.6° | 109.5° |
| C25 | C24 | H20 | 108.6° | 109.5° |
| C24 | C25 | H28 | 108.8° | 109.4° |
| C24 | C25 | H29 | 108.8° | 109.5° |
| C25 | C26 | H21 | 109.5° | 109.5° |
| C25 | C26 | H22 | 109.5° | 109.5° |
| C25 | C26 | H23 | 109.4° | 109.4° |
| C26 | C25 | H28 | 108.8° | 109.5° |
| C26 | C25 | H29 | 108.8° | 109.5° |
| C11 | O1 | H30 | 109.5° | 117.0° |
| H1 | C12 | H2 | 109.4° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.4° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C21 | H16 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.4° |
| H21 | C26 | H22 | 109.5° | 109.5° |
| H21 | C26 | H23 | 109.5° | 109.5° |
| H22 | C26 | H23 | 109.5° | 109.5° |
| H24 | C13 | H25 | 109.5° | 109.4° |
| H26 | C23 | H27 | 109.5° | 109.5° |
| H28 | C25 | H29 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | S14 | H3 | 120.9° | 120.0° |
| C16 | C15 | S14 | H4 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 150.2° | 180.0° |
| C15 | C16 | C17 | H5 | 120.4° | 120.0° |
| C15 | C16 | C17 | H6 | 120.4° | 120.0° |
| C16 | C15 | S14 | C13 | 137.2° | 180.0° |
| C16 | C15 | H3 | H4 | 117.4° | 120.0° |
| C15 | C16 | H5 | H6 | 118.8° | 120.0° |
| C15 | C16 | C17 | H7 | 29.6° | 59.9° |
| C15 | C16 | C17 | H8 | 89.1° | 60.0° |
| S14 | C15 | C16 | C17 | 151.8° | 180.0° |
| C15 | S14 | C13 | C12 | 145.4° | 180.0° |
| S14 | C15 | H3 | H4 | 117.3° | 120.0° |
| S14 | C15 | C16 | H5 | 87.8° | 60.0° |
| S14 | C15 | C16 | H6 | 31.4° | 60.0° |
| C15 | S14 | C13 | H24 | 94.1° | 60.0° |
| C15 | S14 | C13 | H25 | 25.0° | 60.0° |
| C17 | C18 | C19 | H9 | 120.7° | 120.0° |
| C17 | C18 | C19 | H10 | 120.7° | 120.0° |
| C18 | C17 | C16 | H7 | 120.7° | 120.1° |
| C18 | C17 | C16 | H8 | 120.7° | 120.0° |
| C17 | C18 | C19 | C20 | 30.5° | 180.0° |
| C18 | C17 | C16 | H5 | 29.9° | 60.0° |
| C18 | C17 | C16 | H6 | 89.4° | 60.0° |
| C18 | C17 | H7 | H8 | 117.9° | 120.0° |
| C17 | C18 | H9 | H10 | 118.0° | 120.0° |
| C17 | C18 | C19 | H11 | 151.0° | 60.1° |
| C17 | C18 | C19 | H12 | 90.1° | 60.0° |
| C19 | C18 | C17 | C16 | 138.3° | 180.0° |
| C18 | C19 | C20 | C21 | 144.3° | 180.0° |
| C18 | C19 | C20 | H11 | 120.6° | 120.0° |
| C18 | C19 | C20 | H12 | 120.5° | 120.0° |
| C19 | C18 | C17 | H7 | 101.0° | 60.0° |
| C19 | C18 | C17 | H8 | 17.6° | 60.0° |
| C19 | C18 | H9 | H10 | 118.0° | 120.0° |
| C18 | C19 | H11 | H12 | 118.3° | 120.1° |
| C18 | C19 | C20 | H13 | 23.8° | 60.0° |
| C18 | C19 | C20 | H14 | 95.1° | 60.0° |
| C17 | C16 | C15 | H3 | 87.4° | 60.0° |
| C17 | C16 | C15 | H4 | 31.0° | 60.0° |
| C17 | C16 | H5 | H6 | 118.9° | 120.0° |
| C16 | C17 | H7 | H8 | 117.9° | 119.9° |
| C16 | C17 | C18 | H9 | 101.1° | 60.0° |
| C16 | C17 | C18 | H10 | 17.6° | 60.0° |
| C20 | C21 | C22 | H15 | 120.6° | 120.0° |
| C20 | C21 | C22 | H16 | 120.6° | 119.9° |
| C21 | C20 | C19 | H13 | 120.5° | 120.1° |
| C21 | C20 | C19 | H14 | 120.6° | 120.0° |
| C20 | C21 | C22 | C23 | 66.8° | 180.0° |
| C21 | C20 | C19 | H11 | 23.7° | 60.0° |
| C21 | C20 | C19 | H12 | 95.2° | 60.0° |
| C21 | C20 | H13 | H14 | 118.3° | 120.0° |
| C20 | C21 | H15 | H16 | 118.3° | 119.9° |
| C20 | C21 | C22 | H17 | 172.7° | 60.0° |
| C20 | C21 | C22 | H18 | 53.8° | 60.1° |
| C22 | C21 | C20 | C19 | 67.5° | 180.0° |
| C21 | C22 | C23 | H17 | 120.6° | 120.0° |
| C21 | C22 | C23 | H18 | 120.5° | 120.0° |
| C21 | C22 | C23 | C24 | 75.2° | 180.0° |
| C22 | C21 | C20 | H13 | 171.9° | 60.0° |
| C22 | C21 | C20 | H14 | 53.0° | 60.0° |
| C22 | C21 | H15 | H16 | 118.3° | 120.1° |
| C21 | C22 | H17 | H18 | 118.3° | 120.0° |
| C21 | C22 | C23 | H26 | 164.2° | 60.1° |
| C21 | C22 | C23 | H27 | 45.4° | 60.0° |
| C20 | C19 | C18 | H9 | 90.2° | 60.0° |
| C20 | C19 | C18 | H10 | 151.1° | 60.0° |
| C20 | C19 | H11 | H12 | 118.3° | 120.0° |
| C19 | C20 | H13 | H14 | 118.3° | 119.9° |
| C19 | C20 | C21 | H15 | 171.9° | 60.0° |
| C19 | C20 | C21 | H16 | 53.0° | 60.0° |
| S14 | C13 | C12 | H24 | 120.5° | 120.0° |
| S14 | C13 | C12 | H25 | 120.5° | 120.0° |
| S14 | C13 | C12 | C11 | 77.7° | 180.0° |
| S14 | C13 | C12 | H1 | 162.3° | 60.1° |
| S14 | C13 | C12 | H2 | 42.3° | 60.0° |
| C13 | S14 | C15 | H3 | 102.0° | 60.0° |
| C13 | S14 | C15 | H4 | 16.3° | 60.0° |
| S14 | C13 | H24 | H25 | 118.5° | 120.0° |
| C13 | C12 | C11 | H1 | 120.0° | 120.0° |
| C13 | C12 | C11 | H2 | 120.0° | 120.0° |
| C13 | C12 | C11 | O27 | 120.1° | 0.0° |
| C13 | C12 | C11 | O1 | 58.9° | 179.8° |
| C13 | C12 | H1 | H2 | 120.1° | 120.1° |
| C12 | C13 | H24 | H25 | 118.5° | 120.1° |
| C22 | C23 | C24 | H26 | 120.6° | 120.0° |
| C22 | C23 | C24 | H27 | 120.7° | 120.0° |
| C22 | C23 | C24 | C25 | 178.6° | 180.0° |
| C23 | C22 | C21 | H15 | 53.8° | 60.0° |
| C23 | C22 | C21 | H16 | 172.7° | 60.0° |
| C23 | C22 | H17 | H18 | 118.3° | 119.9° |
| C22 | C23 | C24 | H19 | 60.9° | 60.0° |
| C22 | C23 | C24 | H20 | 58.1° | 59.9° |
| C22 | C23 | H26 | H27 | 118.0° | 120.1° |
| C12 | C11 | O27 | O1 | 178.9° | 179.8° |
| C11 | C12 | H1 | H2 | 120.2° | 120.0° |
| C11 | C12 | C13 | H24 | 42.8° | 60.0° |
| C11 | C12 | C13 | H25 | 161.8° | 60.0° |
| C12 | C11 | O1 | H30 | 179.0° | 180.0° |
| O27 | C11 | C12 | H1 | 119.9° | 120.0° |
| O27 | C11 | C12 | H2 | 0.1° | 120.0° |
| O27 | C11 | O1 | H30 | 0.0° | 0.2° |
| C23 | C24 | C25 | H19 | 120.5° | 120.0° |
| C23 | C24 | C25 | H20 | 120.5° | 120.0° |
| C23 | C24 | C25 | C26 | 177.5° | 180.0° |
| C24 | C23 | C22 | H17 | 45.3° | 60.0° |
| C24 | C23 | C22 | H18 | 164.3° | 60.0° |
| C23 | C24 | H19 | H20 | 118.5° | 119.9° |
| C24 | C23 | H26 | H27 | 118.0° | 120.0° |
| C23 | C24 | C25 | H28 | 62.1° | 60.0° |
| C23 | C24 | C25 | H29 | 57.1° | 60.0° |
| C24 | C25 | C26 | H28 | 120.4° | 120.0° |
| C24 | C25 | C26 | H29 | 120.4° | 120.0° |
| C25 | C24 | H19 | H20 | 118.4° | 120.0° |
| C24 | C25 | C26 | H21 | 180.0° | 60.0° |
| C24 | C25 | C26 | H22 | 60.0° | 60.0° |
| C24 | C25 | C26 | H23 | 60.0° | 180.0° |
| C25 | C24 | C23 | H26 | 58.0° | 60.0° |
| C25 | C24 | C23 | H27 | 60.7° | 60.0° |
| C24 | C25 | H28 | H29 | 118.8° | 120.0° |
| C26 | C25 | C24 | H19 | 57.0° | 60.0° |
| C26 | C25 | C24 | H20 | 62.0° | 60.0° |
| C25 | C26 | H21 | H22 | 120.0° | 120.0° |
| C25 | C26 | H21 | H23 | 120.0° | 119.9° |
| C25 | C26 | H22 | H23 | 120.0° | 119.9° |
| C26 | C25 | H28 | H29 | 118.7° | 120.0° |
| O1 | C11 | C12 | H1 | 61.1° | 60.2° |
| O1 | C11 | C12 | H2 | 178.8° | 59.8° |
| H1 | C12 | C13 | H24 | 77.2° | 180.0° |
| H1 | C12 | C13 | H25 | 41.9° | 60.0° |
| H2 | C12 | C13 | H24 | 162.8° | 60.0° |
| H2 | C12 | C13 | H25 | 78.2° | 180.0° |
| H3 | C15 | C16 | H5 | 33.0° | 60.0° |
| H3 | C15 | C16 | H6 | 152.2° | 180.0° |
| H4 | C15 | C16 | H5 | 151.3° | 180.0° |
| H4 | C15 | C16 | H6 | 89.5° | 60.0° |
| H5 | C16 | C17 | H7 | 90.8° | 179.9° |
| H5 | C16 | C17 | H8 | 150.6° | 60.0° |
| H6 | C16 | C17 | H7 | 150.0° | 60.0° |
| H6 | C16 | C17 | H8 | 31.3° | 180.0° |
| H7 | C17 | C18 | H9 | 19.6° | 179.9° |
| H7 | C17 | C18 | H10 | 138.3° | 60.0° |
| H8 | C17 | C18 | H9 | 138.2° | 59.9° |
| H8 | C17 | C18 | H10 | 103.1° | 179.9° |
| H9 | C18 | C19 | H11 | 30.3° | 180.0° |
| H9 | C18 | C19 | H12 | 149.2° | 60.0° |
| H10 | C18 | C19 | H11 | 88.3° | 60.0° |
| H10 | C18 | C19 | H12 | 30.6° | NaN° |
| H11 | C19 | C20 | H13 | 96.8° | 179.9° |
| H11 | C19 | C20 | H14 | 144.3° | 60.0° |
| H12 | C19 | C20 | H13 | 144.3° | 60.1° |
| H12 | C19 | C20 | H14 | 25.4° | 180.0° |
| H13 | C20 | C21 | H15 | 51.4° | 180.0° |
| H13 | C20 | C21 | H16 | 67.5° | 60.0° |
| H14 | C20 | C21 | H15 | 67.6° | 60.0° |
| H14 | C20 | C21 | H16 | 173.6° | 180.0° |
| H15 | C21 | C22 | H17 | 66.8° | 180.0° |
| H15 | C21 | C22 | H18 | 174.3° | 59.9° |
| H16 | C21 | C22 | H17 | 52.1° | 60.0° |
| H16 | C21 | C22 | H18 | 66.8° | 180.0° |
| H17 | C22 | C23 | H26 | 75.3° | 179.9° |
| H17 | C22 | C23 | H27 | 166.0° | 60.0° |
| H18 | C22 | C23 | H26 | 43.6° | 60.0° |
| H18 | C22 | C23 | H27 | 75.1° | 180.0° |
| H19 | C24 | C23 | H26 | 178.5° | 179.9° |
| H19 | C24 | C23 | H27 | 59.7° | 60.1° |
| H19 | C24 | C25 | H28 | 177.4° | 180.0° |
| H19 | C24 | C25 | H29 | 63.4° | 60.0° |
| H20 | C24 | C23 | H26 | 62.5° | 60.0° |
| H20 | C24 | C23 | H27 | 178.8° | 180.0° |
| H20 | C24 | C25 | H28 | 58.4° | 60.0° |
| H20 | C24 | C25 | H29 | 177.6° | 180.0° |
| H21 | C26 | H22 | H23 | 120.0° | 120.1° |
| H21 | C26 | C25 | H28 | 59.6° | 179.9° |
| H21 | C26 | C25 | H29 | 59.6° | 60.0° |
| H22 | C26 | C25 | H28 | 179.6° | 59.9° |
| H22 | C26 | C25 | H29 | 60.4° | 180.0° |
| H23 | C26 | C25 | H28 | 60.4° | 60.0° |
| H23 | C26 | C25 | H29 | 179.6° | 60.0° |
