SKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | O25 | sing | 1.43Å | 1.40Å | |
| O25 | C24 | sing | 1.35Å | 1.40Å | |
| O13 | S12 | doub | 1.42Å | 1.52Å | |
| C24 | O27 | doub | 1.22Å | 1.19Å | |
| C24 | C23 | sing | 1.41Å | 1.51Å | |
| S28 | C23 | sing | 1.76Å | 1.61Å | Aromatic |
| S28 | C29 | sing | 1.76Å | 1.64Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| S12 | C14 | sing | 1.76Å | 1.82Å | |
| S12 | O40 | doub | 1.42Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.48Å | 1.53Å | |
| C29 | C37 | doub | 1.36Å | 1.42Å | Aromatic |
| C30 | C36 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C39 | sing | 1.38Å | 1.37Å | Aromatic |
| C33 | CL3 | sing | 1.74Å | 1.78Å | |
| C33 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C37 | sing | 1.38Å | 1.52Å | Aromatic |
| C22 | N21 | sing | 1.39Å | 1.45Å | |
| C39 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| N21 | S19 | sing | 1.66Å | 1.71Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | S19 | sing | 1.76Å | 1.80Å | |
| S19 | O20 | doub | 1.42Å | 1.47Å | |
| S19 | O38 | doub | 1.42Å | 1.47Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C31 | H7 | sing | 1.08Å | 1.08Å | |
| C32 | H8 | sing | 1.08Å | 1.08Å | |
| C35 | H9 | sing | 1.08Å | 1.08Å | |
| C36 | H10 | sing | 1.08Å | 1.08Å | |
| C37 | H11 | sing | 1.08Å | 1.08Å | |
| C39 | H12 | sing | 1.08Å | 1.08Å | |
| N21 | H13 | sing | 0.97Å | 1.00Å | |
| S12 | O1 | sing | 1.52Å | 1.68Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | O25 | C24 | 115.4° | 117.0° |
| O25 | C26 | H3 | 109.5° | 109.5° |
| O25 | C26 | H4 | 109.5° | 109.5° |
| O25 | C26 | H5 | 109.5° | 109.4° |
| O25 | C24 | O27 | 123.1° | 120.0° |
| O25 | C24 | C23 | 118.6° | 120.0° |
| O13 | S12 | C14 | 112.0° | 106.4° |
| O13 | S12 | O40 | 102.0° | 123.2° |
| O13 | S12 | O1 | 114.3° | 106.4° |
| O27 | C24 | C23 | 118.3° | 120.0° |
| C24 | C23 | S28 | 126.4° | 125.2° |
| C24 | C23 | C22 | 123.2° | 125.2° |
| C23 | S28 | C29 | 99.7° | 91.3° |
| S28 | C23 | C22 | 110.4° | 109.6° |
| S28 | C29 | C30 | 126.8° | 125.0° |
| S28 | C29 | C37 | 110.2° | 110.0° |
| C32 | C31 | C30 | 119.7° | 119.9° |
| C31 | C32 | C33 | 119.8° | 120.1° |
| C32 | C31 | H7 | 120.1° | 120.0° |
| C31 | C32 | H8 | 120.1° | 119.9° |
| C31 | C30 | C29 | 119.8° | 120.2° |
| C31 | C30 | C36 | 120.8° | 119.7° |
| C30 | C31 | H7 | 120.2° | 120.1° |
| C32 | C33 | CL3 | 118.1° | 119.9° |
| C32 | C33 | C35 | 120.8° | 120.3° |
| C33 | C32 | H8 | 120.1° | 119.9° |
| C23 | C22 | C37 | 110.4° | 114.4° |
| C23 | C22 | N21 | 124.4° | 122.8° |
| C14 | S12 | O40 | 108.4° | 106.4° |
| S12 | C14 | C15 | 125.0° | 120.0° |
| S12 | C14 | C39 | 114.4° | 120.0° |
| C14 | S12 | O1 | 108.8° | 107.2° |
| O40 | S12 | O1 | 111.0° | 106.4° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C15 | C14 | C39 | 120.6° | 120.0° |
| C14 | C15 | H1 | 120.4° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H1 | 120.3° | 120.0° |
| C15 | C16 | H6 | 120.0° | 120.0° |
| C30 | C29 | C37 | 122.9° | 125.0° |
| C29 | C30 | C36 | 119.3° | 120.1° |
| C29 | C37 | C22 | 109.3° | 114.8° |
| C29 | C37 | H11 | 125.3° | 122.6° |
| C30 | C36 | C35 | 119.6° | 119.9° |
| C30 | C36 | H10 | 120.2° | 120.1° |
| C14 | C39 | C18 | 119.9° | 120.0° |
| C14 | C39 | H12 | 120.1° | 120.0° |
| CL3 | C33 | C35 | 121.2° | 119.8° |
| C33 | C35 | C36 | 119.4° | 120.1° |
| C33 | C35 | H9 | 120.3° | 120.0° |
| C16 | C17 | C18 | 118.7° | 120.0° |
| C16 | C17 | H2 | 120.7° | 120.0° |
| C17 | C16 | H6 | 120.0° | 120.0° |
| C37 | C22 | N21 | 125.2° | 122.8° |
| C22 | C37 | H11 | 125.3° | 122.6° |
| C22 | N21 | S19 | 117.1° | 120.0° |
| C22 | N21 | H13 | 107.5° | 120.0° |
| C39 | C18 | C17 | 121.5° | 120.0° |
| C39 | C18 | S19 | 114.2° | 120.0° |
| C18 | C39 | H12 | 120.0° | 119.9° |
| N21 | S19 | C18 | 103.3° | 107.2° |
| N21 | S19 | O20 | 116.2° | 106.4° |
| N21 | S19 | O38 | 109.3° | 106.4° |
| S19 | N21 | H13 | 107.5° | 120.0° |
| C17 | C18 | S19 | 124.3° | 120.0° |
| C18 | C17 | H2 | 120.6° | 120.0° |
| C36 | C35 | H9 | 120.3° | 120.0° |
| C35 | C36 | H10 | 120.2° | 120.0° |
| C18 | S19 | O20 | 111.3° | 106.4° |
| C18 | S19 | O38 | 113.3° | 106.4° |
| O20 | S19 | O38 | 103.8° | 123.2° |
| H3 | C26 | H4 | 109.4° | 109.5° |
| H3 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| S12 | O1 | H16 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | O25 | C24 | O27 | 12.9° | 0.1° |
| C26 | O25 | C24 | C23 | 167.7° | 180.0° |
| O25 | C26 | H3 | H4 | 120.0° | 120.0° |
| O25 | C26 | H3 | H5 | 120.0° | 120.0° |
| O25 | C26 | H4 | H5 | 120.0° | 120.0° |
| O25 | C24 | O27 | C23 | 179.4° | 180.0° |
| O25 | C24 | C23 | S28 | 0.2° | 0.0° |
| O25 | C24 | C23 | C22 | 179.5° | 180.0° |
| C24 | O25 | C26 | H3 | 180.0° | 180.0° |
| C24 | O25 | C26 | H4 | 60.0° | 59.9° |
| C24 | O25 | C26 | H5 | 60.0° | 60.0° |
| O13 | S12 | C14 | O40 | 111.8° | 132.9° |
| O13 | S12 | C14 | O1 | 127.3° | 113.6° |
| O13 | S12 | O40 | O1 | 122.2° | 123.0° |
| O13 | S12 | C14 | C15 | 8.7° | 23.8° |
| O13 | S12 | C14 | C39 | 171.7° | 156.4° |
| O13 | S12 | O1 | H16 | 114.7° | 66.5° |
| O27 | C24 | C23 | S28 | 179.6° | 179.9° |
| O27 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C23 | S28 | C22 | 179.8° | 179.9° |
| C24 | C23 | S28 | C29 | 179.3° | 179.9° |
| C24 | C23 | C22 | C37 | 179.6° | 180.0° |
| C24 | C23 | C22 | N21 | 0.1° | 0.2° |
| C23 | S28 | C29 | C30 | 178.1° | 179.9° |
| C23 | S28 | C29 | C37 | 1.0° | 0.3° |
| S28 | C23 | C22 | C37 | 0.6° | 0.0° |
| S28 | C23 | C22 | N21 | 179.7° | 179.7° |
| S28 | C29 | C30 | C31 | 21.2° | 179.8° |
| C29 | S28 | C23 | C22 | 1.0° | 0.2° |
| S28 | C29 | C30 | C37 | 176.7° | 179.6° |
| S28 | C29 | C30 | C36 | 156.6° | 0.4° |
| S28 | C29 | C37 | C22 | 0.8° | 0.3° |
| S28 | C29 | C37 | H11 | 179.3° | 179.6° |
| C32 | C31 | C30 | H7 | 180.0° | 180.0° |
| C31 | C32 | C33 | H8 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 178.8° | 180.0° |
| C32 | C31 | C30 | C36 | 1.0° | 0.2° |
| C31 | C32 | C33 | CL3 | 179.6° | 179.9° |
| C31 | C32 | C33 | C35 | 0.3° | 0.0° |
| C30 | C31 | C32 | C33 | 0.8° | 0.0° |
| C31 | C30 | C29 | C36 | 177.8° | 179.8° |
| C31 | C30 | C29 | C37 | 162.1° | 0.2° |
| C31 | C30 | C36 | C35 | 0.6° | 0.5° |
| C30 | C31 | C32 | H8 | 179.2° | 180.0° |
| C31 | C30 | C36 | H10 | 179.4° | 179.8° |
| C32 | C33 | CL3 | C35 | 179.9° | 180.0° |
| C32 | C33 | C35 | C36 | 0.2° | 0.3° |
| C33 | C32 | C31 | H7 | 179.2° | 180.0° |
| C32 | C33 | C35 | H9 | 179.8° | 180.0° |
| C23 | C22 | C37 | C29 | 0.1° | 0.2° |
| C23 | C22 | C37 | N21 | 179.7° | 179.8° |
| C23 | C22 | N21 | S19 | 166.4° | 144.7° |
| C23 | C22 | C37 | H11 | 179.9° | 179.7° |
| C23 | C22 | N21 | H13 | 72.5° | 35.2° |
| C14 | S12 | O40 | O1 | 119.5° | 114.1° |
| S12 | C14 | C15 | C39 | 179.6° | 179.8° |
| S12 | C14 | C15 | C16 | 179.4° | 179.8° |
| S12 | C14 | C39 | C18 | 178.7° | 179.7° |
| S12 | C14 | C15 | H1 | 0.6° | 0.3° |
| S12 | C14 | C39 | H12 | 1.3° | 0.2° |
| C14 | S12 | O1 | H16 | 119.3° | 180.0° |
| O40 | S12 | C14 | C15 | 103.1° | 156.7° |
| O40 | S12 | C14 | C39 | 76.5° | 23.5° |
| O40 | S12 | O1 | H16 | 0.0° | 66.4° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | C39 | C18 | 0.9° | 0.0° |
| C14 | C15 | C16 | H6 | 179.9° | 179.9° |
| C15 | C14 | C39 | H12 | 179.1° | 180.0° |
| C15 | C14 | S12 | O1 | 136.0° | 89.7° |
| C16 | C15 | C14 | C39 | 0.2° | 0.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H2 | 179.6° | 180.0° |
| C30 | C29 | C37 | C22 | 178.0° | 180.0° |
| C29 | C30 | C36 | C35 | 178.4° | 179.7° |
| C29 | C30 | C31 | H7 | 1.2° | 0.0° |
| C29 | C30 | C36 | H10 | 1.6° | 0.0° |
| C30 | C29 | C37 | H11 | 2.1° | 0.1° |
| C37 | C29 | C30 | C36 | 20.1° | 180.0° |
| C29 | C37 | C22 | H11 | 180.0° | 179.9° |
| C29 | C37 | C22 | N21 | 179.6° | 180.0° |
| C30 | C36 | C35 | C33 | 0.0° | 0.5° |
| C30 | C36 | C35 | H10 | 180.0° | 179.7° |
| C36 | C30 | C31 | H7 | 179.0° | 179.8° |
| C30 | C36 | C35 | H9 | 180.0° | 179.7° |
| C14 | C39 | C18 | H12 | 180.0° | 179.9° |
| C14 | C39 | C18 | C17 | 1.4° | 0.0° |
| C14 | C39 | C18 | S19 | 179.4° | 179.9° |
| C39 | C14 | C15 | H1 | 179.9° | 179.9° |
| C39 | C14 | S12 | O1 | 44.4° | 90.0° |
| CL3 | C33 | C35 | C36 | 180.0° | 179.8° |
| CL3 | C33 | C32 | H8 | 0.3° | 0.1° |
| CL3 | C33 | C35 | H9 | 0.1° | 0.0° |
| C33 | C35 | C36 | H9 | 180.0° | 179.8° |
| C35 | C33 | C32 | H8 | 179.8° | 180.0° |
| C33 | C35 | C36 | H10 | 180.0° | 179.7° |
| C16 | C17 | C18 | C39 | 1.2° | 0.0° |
| C16 | C17 | C18 | H2 | 180.0° | 179.9° |
| C16 | C17 | C18 | S19 | 178.9° | 179.9° |
| C17 | C16 | C15 | H1 | 179.9° | 180.0° |
| C37 | C22 | N21 | S19 | 13.3° | 35.0° |
| C37 | C22 | N21 | H13 | 107.8° | 145.1° |
| C22 | N21 | S19 | H13 | 121.1° | 180.0° |
| C22 | N21 | S19 | C18 | 87.9° | 65.0° |
| C22 | N21 | S19 | O20 | 34.3° | 48.5° |
| C22 | N21 | S19 | O38 | 151.2° | 178.5° |
| N21 | C22 | C37 | H11 | 0.3° | 0.1° |
| C39 | C18 | S19 | N21 | 64.2° | 90.1° |
| C39 | C18 | C17 | S19 | 177.8° | 179.9° |
| C39 | C18 | S19 | O20 | 170.5° | 23.5° |
| C39 | C18 | S19 | O38 | 54.0° | 156.4° |
| C39 | C18 | C17 | H2 | 178.8° | 179.9° |
| N21 | S19 | C18 | C17 | 113.7° | 90.0° |
| N21 | S19 | C18 | O20 | 125.4° | 113.6° |
| N21 | S19 | C18 | O38 | 118.1° | 113.5° |
| N21 | S19 | O20 | O38 | 120.0° | 122.9° |
| C17 | C18 | S19 | O20 | 11.6° | 156.4° |
| C17 | C18 | S19 | O38 | 128.1° | 23.5° |
| C18 | C17 | C16 | H6 | 179.6° | 179.9° |
| C17 | C18 | C39 | H12 | 178.6° | 180.0° |
| C18 | S19 | O20 | O38 | 122.2° | 123.0° |
| S19 | C18 | C17 | H2 | 1.1° | 0.0° |
| S19 | C18 | C39 | H12 | 0.6° | 0.1° |
| C18 | S19 | N21 | H13 | 151.0° | 114.9° |
| O20 | S19 | N21 | H13 | 86.8° | 131.5° |
| O38 | S19 | N21 | H13 | 30.1° | 1.4° |
| H1 | C15 | C16 | H6 | 0.1° | 0.0° |
| H2 | C17 | C16 | H6 | 0.4° | 0.0° |
| H3 | C26 | H4 | H5 | 120.0° | 120.0° |
| H7 | C31 | C32 | H8 | 0.8° | 0.0° |
| H9 | C35 | C36 | H10 | 0.0° | 0.0° |
