K8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL08 | C07 | sing | 1.74Å | 1.79Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C09 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C04 | sing | 1.39Å | 1.37Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.44Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C02 | O01 | doub | 1.21Å | 1.12Å | |
| C02 | C11 | sing | 1.51Å | 1.50Å | |
| O15 | C14 | doub | 1.22Å | 1.14Å | |
| C12 | C11 | sing | 1.53Å | 1.48Å | |
| C12 | N13 | sing | 1.47Å | 1.47Å | |
| C14 | N13 | sing | 1.35Å | 1.41Å | |
| C14 | C16 | sing | 1.48Å | 1.52Å | |
| C11 | C31 | sing | 1.53Å | 1.46Å | |
| N13 | C27 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C26 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C31 | C28 | sing | 1.53Å | 1.48Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.39Å | |
| C28 | F30 | sing | 1.40Å | 1.34Å | |
| C28 | F29 | sing | 1.40Å | 1.32Å | |
| C22 | C21 | doub | 1.36Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.37Å | Aromatic |
| C21 | O25 | sing | 1.35Å | 1.33Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.36Å | Aromatic |
| O25 | C24 | sing | 1.34Å | 1.30Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| N03 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL08 | C07 | C06 | 122.2° | 119.9° |
| CL08 | C07 | C09 | 117.8° | 119.9° |
| C06 | C07 | C09 | 120.0° | 120.1° |
| C07 | C06 | C05 | 119.4° | 120.0° |
| C07 | C06 | H7 | 120.3° | 120.0° |
| C07 | C09 | C10 | 120.6° | 120.0° |
| C07 | C09 | H8 | 119.7° | 120.0° |
| C06 | C05 | C04 | 120.1° | 120.0° |
| C06 | C05 | H6 | 119.9° | 120.0° |
| C05 | C06 | H7 | 120.3° | 120.0° |
| C09 | C10 | C04 | 120.0° | 120.0° |
| C09 | C10 | H1 | 120.0° | 120.0° |
| C10 | C09 | H8 | 119.7° | 120.0° |
| C05 | C04 | C10 | 119.8° | 119.9° |
| C05 | C04 | N03 | 117.8° | 120.1° |
| C04 | C05 | H6 | 120.0° | 120.0° |
| C10 | C04 | N03 | 122.4° | 120.0° |
| C04 | C10 | H1 | 120.0° | 120.0° |
| C04 | N03 | C02 | 128.2° | 120.0° |
| C04 | N03 | H19 | 115.9° | 120.0° |
| N03 | C02 | O01 | 123.0° | 120.1° |
| N03 | C02 | C11 | 115.4° | 120.0° |
| C02 | N03 | H19 | 115.9° | 120.0° |
| O01 | C02 | C11 | 121.6° | 120.0° |
| C02 | C11 | C12 | 109.2° | 109.6° |
| C02 | C11 | C31 | 119.6° | 109.5° |
| C02 | C11 | H9 | 103.4° | 109.5° |
| O15 | C14 | N13 | 116.7° | 120.0° |
| O15 | C14 | C16 | 119.8° | 120.0° |
| C11 | C12 | N13 | 116.3° | 108.8° |
| C12 | C11 | C31 | 115.1° | 109.2° |
| C12 | C11 | H9 | 103.6° | 109.5° |
| C11 | C12 | H10 | 107.7° | 109.6° |
| C11 | C12 | H11 | 107.7° | 109.6° |
| C12 | N13 | C14 | 119.6° | 120.6° |
| C12 | N13 | C27 | 110.9° | 118.8° |
| N13 | C12 | H10 | 107.8° | 109.5° |
| N13 | C12 | H11 | 107.7° | 109.6° |
| N13 | C14 | C16 | 123.2° | 120.0° |
| C14 | N13 | C27 | 129.3° | 120.6° |
| C14 | C16 | C17 | 121.8° | 120.1° |
| C14 | C16 | C26 | 117.9° | 120.1° |
| C11 | C31 | C28 | 111.2° | 109.5° |
| C31 | C11 | H9 | 103.8° | 109.5° |
| C11 | C31 | H17 | 109.0° | 109.4° |
| C11 | C31 | H18 | 109.0° | 109.4° |
| N13 | C27 | C28 | 104.9° | 108.8° |
| N13 | C27 | H15 | 110.6° | 109.6° |
| N13 | C27 | H16 | 110.6° | 109.6° |
| C17 | C16 | C26 | 119.6° | 119.8° |
| C16 | C17 | C18 | 118.1° | 120.1° |
| C16 | C17 | H2 | 120.9° | 120.0° |
| C16 | C26 | C20 | 121.9° | 119.7° |
| C16 | C26 | H5 | 119.0° | 120.1° |
| C17 | C18 | C19 | 121.9° | 120.3° |
| C18 | C17 | H2 | 121.0° | 119.9° |
| C17 | C18 | H12 | 119.1° | 119.8° |
| C26 | C20 | C19 | 117.6° | 119.8° |
| C26 | C20 | C21 | 122.3° | 120.1° |
| C20 | C26 | H5 | 119.0° | 120.1° |
| C31 | C28 | C27 | 111.0° | 109.4° |
| C31 | C28 | F30 | 113.5° | 109.5° |
| C31 | C28 | F29 | 104.7° | 109.5° |
| C28 | C31 | H17 | 109.1° | 109.5° |
| C28 | C31 | H18 | 109.0° | 109.5° |
| C27 | C28 | F30 | 109.6° | 109.5° |
| C27 | C28 | F29 | 110.9° | 109.5° |
| C28 | C27 | H15 | 110.6° | 109.6° |
| C28 | C27 | H16 | 110.6° | 109.6° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C19 | C18 | H12 | 119.0° | 119.9° |
| C18 | C19 | H13 | 119.7° | 119.9° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C20 | C19 | H13 | 119.7° | 119.9° |
| C20 | C21 | C22 | 127.1° | 125.9° |
| C20 | C21 | O25 | 126.7° | 125.9° |
| F30 | C28 | F29 | 107.1° | 109.5° |
| C21 | C22 | C23 | 108.1° | 106.7° |
| C22 | C21 | O25 | 106.2° | 108.1° |
| C21 | C22 | H3 | 126.0° | 126.6° |
| C22 | C23 | C24 | 106.1° | 107.0° |
| C23 | C22 | H3 | 126.0° | 126.7° |
| C22 | C23 | H14 | 127.0° | 126.5° |
| C21 | O25 | C24 | 111.0° | 109.4° |
| C23 | C24 | O25 | 108.6° | 108.7° |
| C23 | C24 | H4 | 125.7° | 125.7° |
| C24 | C23 | H14 | 127.0° | 126.5° |
| O25 | C24 | H4 | 125.7° | 125.6° |
| H10 | C12 | H11 | 109.5° | 109.7° |
| H15 | C27 | H16 | 109.5° | 109.6° |
| H17 | C31 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL08 | C07 | C06 | C09 | 177.3° | 179.7° |
| CL08 | C07 | C06 | C05 | 179.4° | 180.0° |
| CL08 | C07 | C09 | C10 | 178.7° | 179.7° |
| CL08 | C07 | C06 | H7 | 0.6° | 0.0° |
| CL08 | C07 | C09 | H8 | 1.3° | 0.3° |
| C07 | C06 | C05 | H7 | 180.0° | 180.0° |
| C06 | C07 | C09 | C10 | 1.3° | 0.5° |
| C07 | C06 | C05 | C04 | 2.1° | 0.0° |
| C07 | C06 | C05 | H6 | 177.9° | 180.0° |
| C06 | C07 | C09 | H8 | 178.7° | 180.0° |
| C09 | C07 | C06 | C05 | 2.1° | 0.3° |
| C07 | C09 | C10 | H8 | 180.0° | 179.4° |
| C07 | C09 | C10 | C04 | 0.4° | 0.5° |
| C07 | C09 | C10 | H1 | 179.6° | 179.7° |
| C09 | C07 | C06 | H7 | 177.9° | 179.7° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C10 | 1.2° | 0.0° |
| C06 | C05 | C04 | N03 | 179.3° | 180.0° |
| C09 | C10 | C04 | C05 | 0.4° | 0.2° |
| C09 | C10 | C04 | H1 | 180.0° | 179.8° |
| C09 | C10 | C04 | N03 | 179.8° | 179.8° |
| C05 | C04 | C10 | N03 | 179.4° | 180.0° |
| C05 | C04 | N03 | C02 | 163.7° | 26.9° |
| C05 | C04 | C10 | H1 | 179.7° | 180.0° |
| C04 | C05 | C06 | H7 | 177.9° | 180.0° |
| C05 | C04 | N03 | H19 | 16.3° | 153.2° |
| C10 | C04 | N03 | C02 | 16.8° | 153.1° |
| C10 | C04 | C05 | H6 | 178.8° | 180.0° |
| C04 | C10 | C09 | H8 | 179.6° | 179.9° |
| C10 | C04 | N03 | H19 | 163.1° | 26.8° |
| C04 | N03 | C02 | H19 | 180.0° | 180.0° |
| C04 | N03 | C02 | O01 | 2.5° | 5.2° |
| C04 | N03 | C02 | C11 | 178.0° | 174.8° |
| N03 | C04 | C10 | H1 | 0.2° | 0.0° |
| N03 | C04 | C05 | H6 | 0.7° | 0.0° |
| N03 | C02 | O01 | C11 | 179.5° | 180.0° |
| N03 | C02 | C11 | C12 | 57.4° | 60.2° |
| N03 | C02 | C11 | C31 | 167.2° | 180.0° |
| N03 | C02 | C11 | H9 | 52.5° | 60.0° |
| O01 | C02 | C11 | C12 | 122.1° | 119.8° |
| O01 | C02 | C11 | C31 | 13.3° | 0.0° |
| O01 | C02 | C11 | H9 | 128.0° | 120.0° |
| O01 | C02 | N03 | H19 | 177.4° | 174.8° |
| C02 | C11 | C12 | C31 | 137.7° | 119.9° |
| C02 | C11 | C12 | H9 | 109.7° | 120.1° |
| C02 | C11 | C12 | N13 | 176.4° | 174.5° |
| C02 | C11 | C31 | H9 | 114.5° | 120.1° |
| C02 | C11 | C31 | C28 | 174.7° | 178.7° |
| C02 | C11 | C12 | H10 | 55.4° | 54.8° |
| C02 | C11 | C12 | H11 | 62.6° | 65.6° |
| C02 | C11 | C31 | H17 | 65.1° | 61.3° |
| C02 | C11 | C31 | H18 | 54.4° | 58.7° |
| C11 | C02 | N03 | H19 | 2.1° | 5.2° |
| O15 | C14 | N13 | C12 | 0.8° | 5.3° |
| O15 | C14 | N13 | C16 | 173.4° | 180.0° |
| O15 | C14 | N13 | C27 | 174.9° | 174.6° |
| O15 | C14 | C16 | C17 | 34.3° | 33.3° |
| O15 | C14 | C16 | C26 | 136.3° | 146.7° |
| C11 | C12 | N13 | H10 | 121.0° | 119.8° |
| C11 | C12 | N13 | H11 | 121.0° | 119.8° |
| C11 | C12 | N13 | C14 | 125.3° | 126.4° |
| C12 | C11 | C31 | H9 | 112.5° | 119.9° |
| C11 | C12 | N13 | C27 | 49.9° | 53.6° |
| C12 | C11 | C31 | C28 | 41.7° | 61.3° |
| C11 | C12 | H10 | H11 | 116.9° | 120.3° |
| C12 | C11 | C31 | H17 | 161.9° | 58.7° |
| C12 | C11 | C31 | H18 | 78.5° | 178.7° |
| C12 | N13 | C14 | C27 | 174.1° | 179.9° |
| C12 | N13 | C14 | C16 | 174.2° | 174.7° |
| N13 | C12 | C11 | C31 | 38.7° | 54.6° |
| C12 | N13 | C27 | C28 | 61.1° | 53.5° |
| N13 | C12 | C11 | H9 | 73.9° | 65.3° |
| N13 | C12 | H10 | H11 | 116.9° | 120.4° |
| C12 | N13 | C27 | H15 | 58.1° | 173.4° |
| C12 | N13 | C27 | H16 | 179.6° | 66.3° |
| N13 | C14 | C16 | C17 | 152.5° | 146.7° |
| N13 | C14 | C16 | C26 | 36.8° | 33.3° |
| C14 | N13 | C27 | C28 | 113.4° | 126.4° |
| C14 | N13 | C12 | H10 | 113.7° | 113.8° |
| C14 | N13 | C12 | H11 | 4.3° | 6.6° |
| C14 | N13 | C27 | H15 | 127.4° | 6.6° |
| C14 | N13 | C27 | H16 | 5.9° | 113.8° |
| C16 | C14 | N13 | C27 | 11.7° | 5.3° |
| C14 | C16 | C17 | C26 | 170.5° | 180.0° |
| C14 | C16 | C17 | C18 | 175.6° | 180.0° |
| C14 | C16 | C26 | C20 | 175.7° | 179.5° |
| C14 | C16 | C17 | H2 | 4.4° | 0.4° |
| C14 | C16 | C26 | H5 | 4.3° | 0.2° |
| C11 | C31 | C28 | H17 | 120.2° | 120.0° |
| C11 | C31 | C28 | H18 | 120.2° | 120.0° |
| C11 | C31 | C28 | C27 | 57.2° | 61.4° |
| C11 | C31 | C28 | F30 | 66.7° | 58.6° |
| C11 | C31 | C28 | F29 | 176.9° | 178.6° |
| C31 | C11 | C12 | H10 | 82.3° | 65.2° |
| C31 | C11 | C12 | H11 | 159.7° | 174.4° |
| C11 | C31 | H17 | H18 | 119.2° | 119.9° |
| N13 | C27 | C28 | C31 | 66.9° | 54.6° |
| N13 | C27 | C28 | H15 | 119.2° | 119.8° |
| N13 | C27 | C28 | H16 | 119.3° | 119.8° |
| N13 | C27 | C28 | F30 | 59.2° | 65.3° |
| N13 | C27 | C28 | F29 | 177.2° | 174.6° |
| C27 | N13 | C12 | H10 | 71.1° | 66.2° |
| C27 | N13 | C12 | H11 | 170.8° | 173.4° |
| N13 | C27 | H15 | H16 | 122.1° | 120.4° |
| C16 | C17 | C18 | H2 | 180.0° | 179.6° |
| C17 | C16 | C26 | C20 | 4.8° | 0.5° |
| C16 | C17 | C18 | C19 | 2.7° | 0.3° |
| C17 | C16 | C26 | H5 | 175.2° | 179.7° |
| C16 | C17 | C18 | H12 | 177.3° | 179.7° |
| C26 | C16 | C17 | C18 | 5.0° | 0.0° |
| C16 | C26 | C20 | H5 | 180.0° | 179.2° |
| C16 | C26 | C20 | C19 | 1.8° | 0.8° |
| C16 | C26 | C20 | C21 | 177.6° | 179.7° |
| C26 | C16 | C17 | H2 | 175.0° | 179.7° |
| C17 | C18 | C19 | H12 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H13 | 179.8° | 179.4° |
| C26 | C20 | C19 | C18 | 0.6° | 0.6° |
| C26 | C20 | C19 | C21 | 179.4° | 179.5° |
| C26 | C20 | C21 | C22 | 1.2° | 179.8° |
| C26 | C20 | C21 | O25 | 178.3° | 0.6° |
| C26 | C20 | C19 | H13 | 179.4° | 180.0° |
| C31 | C28 | C27 | F30 | 126.1° | 119.9° |
| C31 | C28 | C27 | F29 | 115.9° | 120.0° |
| C31 | C28 | F30 | F29 | 115.0° | 120.1° |
| C28 | C31 | C11 | H9 | 70.8° | 58.6° |
| C31 | C28 | C27 | H15 | 52.4° | 174.4° |
| C31 | C28 | C27 | H16 | 173.8° | 65.3° |
| C28 | C31 | H17 | H18 | 119.2° | 120.0° |
| C27 | C28 | F30 | F29 | 120.4° | 120.1° |
| C28 | C27 | H15 | H16 | 122.2° | 120.3° |
| C27 | C28 | C31 | H17 | 177.4° | 58.6° |
| C27 | C28 | C31 | H18 | 63.1° | 178.6° |
| C18 | C19 | C20 | H13 | 180.0° | 179.4° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C18 | C17 | H2 | 177.3° | 179.9° |
| C19 | C20 | C21 | C22 | 178.2° | 0.3° |
| C19 | C20 | C21 | O25 | 2.2° | 179.9° |
| C19 | C20 | C26 | H5 | 178.1° | 180.0° |
| C20 | C19 | C18 | H12 | 179.8° | 180.0° |
| C20 | C21 | C22 | O25 | 179.6° | 179.7° |
| C20 | C21 | C22 | C23 | 179.8° | 180.0° |
| C20 | C21 | O25 | C24 | 179.3° | 179.8° |
| C20 | C21 | C22 | H3 | 0.2° | 0.1° |
| C21 | C20 | C26 | H5 | 2.4° | 0.5° |
| C21 | C20 | C19 | H13 | 0.1° | 0.6° |
| F30 | C28 | C27 | H15 | 178.4° | 54.5° |
| F30 | C28 | C27 | H16 | 60.1° | 174.8° |
| F30 | C28 | C31 | H17 | 53.6° | 178.6° |
| F30 | C28 | C31 | H18 | 173.1° | 61.4° |
| F29 | C28 | C27 | H15 | 63.5° | 65.6° |
| F29 | C28 | C27 | H16 | 57.9° | 54.8° |
| F29 | C28 | C31 | H17 | 62.9° | 61.4° |
| F29 | C28 | C31 | H18 | 56.6° | 58.6° |
| C21 | C22 | C23 | H3 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C21 | O25 | C24 | 1.0° | 0.5° |
| C21 | C22 | C23 | H14 | 179.9° | 179.9° |
| C23 | C22 | C21 | O25 | 0.5° | 0.3° |
| C22 | C23 | C24 | H14 | 180.0° | 180.0° |
| C22 | C23 | C24 | O25 | 0.7° | 0.3° |
| C22 | C23 | C24 | H4 | 179.3° | 180.0° |
| C21 | O25 | C24 | C23 | 1.1° | 0.4° |
| O25 | C21 | C22 | H3 | 179.5° | 179.8° |
| C21 | O25 | C24 | H4 | 178.9° | 179.8° |
| C23 | C24 | O25 | H4 | 180.0° | 179.8° |
| C24 | C23 | C22 | H3 | 179.9° | 180.0° |
| O25 | C24 | C23 | H14 | 179.3° | 179.8° |
| H1 | C10 | C09 | H8 | 0.4° | 0.3° |
| H2 | C17 | C18 | H12 | 2.6° | 0.0° |
| H3 | C22 | C23 | H14 | 0.1° | 0.0° |
| H4 | C24 | C23 | H14 | 0.7° | 0.0° |
| H6 | C05 | C06 | H7 | 2.0° | 0.0° |
| H9 | C11 | C12 | H10 | 165.1° | 174.9° |
| H9 | C11 | C12 | H11 | 47.0° | 54.5° |
| H9 | C11 | C31 | H17 | 49.4° | 178.7° |
| H9 | C11 | C31 | H18 | 168.9° | 61.4° |
| H12 | C18 | C19 | H13 | 0.2° | 0.6° |
