KL8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | S05 | sing | 1.81Å | 1.82Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| S05 | C04 | sing | 1.81Å | 1.85Å | |
| C22 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O01 | B02 | sing | 1.37Å | 1.65Å | |
| C04 | C13 | sing | 1.53Å | 1.54Å | |
| C04 | B02 | sing | 1.60Å | 1.56Å | |
| C20 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| B02 | O23 | sing | 1.36Å | 1.33Å | |
| B02 | O03 | sing | 1.37Å | 1.65Å | |
| C16 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.47Å | 1.52Å | |
| C15 | O23 | sing | 1.35Å | 1.45Å | |
| O19 | C17 | doub | 1.22Å | 1.26Å | |
| C17 | O18 | sing | 1.35Å | 1.26Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| O01 | H14 | sing | 0.97Å | 0.95Å | |
| O03 | H15 | sing | 0.97Å | 0.95Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.0° | 120.0° |
| C10 | C09 | C08 | 120.2° | 120.0° |
| C10 | C09 | H5 | 119.9° | 119.9° |
| C09 | C10 | H6 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H6 | 120.0° | 120.0° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C09 | C08 | C07 | 119.9° | 120.0° |
| C09 | C08 | H4 | 120.0° | 119.9° |
| C08 | C09 | H5 | 119.9° | 120.1° |
| C11 | C12 | C07 | 120.3° | 120.0° |
| C12 | C11 | H7 | 120.1° | 120.0° |
| C11 | C12 | H8 | 119.8° | 120.0° |
| C08 | C07 | C12 | 119.9° | 120.0° |
| C08 | C07 | C06 | 120.5° | 120.0° |
| C07 | C08 | H4 | 120.1° | 120.0° |
| C12 | C07 | C06 | 119.6° | 120.0° |
| C07 | C12 | H8 | 119.9° | 120.0° |
| C07 | C06 | S05 | 112.0° | 109.5° |
| C07 | C06 | H2 | 108.8° | 109.5° |
| C07 | C06 | H3 | 108.8° | 109.5° |
| C06 | S05 | C04 | 110.9° | 103.0° |
| S05 | C06 | H2 | 108.9° | 109.5° |
| S05 | C06 | H3 | 108.8° | 109.5° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C21 | C22 | C14 | 118.9° | 120.8° |
| C22 | C21 | H12 | 120.0° | 120.0° |
| C21 | C22 | H13 | 120.6° | 119.6° |
| C21 | C20 | C16 | 120.3° | 119.8° |
| C21 | C20 | H11 | 119.9° | 120.1° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| S05 | C04 | C13 | 107.9° | 109.8° |
| S05 | C04 | B02 | 116.6° | 109.8° |
| S05 | C04 | H1 | 105.1° | 109.9° |
| C22 | C14 | C13 | 123.8° | 118.3° |
| C22 | C14 | C15 | 121.4° | 120.1° |
| C14 | C22 | H13 | 120.5° | 119.6° |
| O01 | B02 | C04 | 107.6° | 109.8° |
| O01 | B02 | O23 | 107.9° | 109.6° |
| O01 | B02 | O03 | 96.7° | 109.6° |
| B02 | O01 | H14 | 109.5° | 114.0° |
| C13 | C04 | B02 | 110.5° | 107.6° |
| C04 | C13 | C14 | 102.9° | 109.0° |
| C13 | C04 | H1 | 108.3° | 109.8° |
| C04 | C13 | H9 | 111.1° | 109.5° |
| C04 | C13 | H10 | 111.1° | 109.5° |
| C04 | B02 | O23 | 115.9° | 108.5° |
| C04 | B02 | O03 | 116.4° | 109.7° |
| B02 | C04 | H1 | 108.0° | 109.9° |
| C20 | C16 | C15 | 119.7° | 120.0° |
| C20 | C16 | C17 | 120.1° | 120.0° |
| C16 | C20 | H11 | 119.9° | 120.1° |
| C13 | C14 | C15 | 114.7° | 121.7° |
| C14 | C13 | H9 | 111.1° | 109.6° |
| C14 | C13 | H10 | 111.1° | 109.6° |
| C14 | C15 | C16 | 119.7° | 119.3° |
| C14 | C15 | O23 | 118.1° | 123.0° |
| O23 | B02 | O03 | 110.2° | 109.6° |
| B02 | O23 | C15 | 113.3° | 116.7° |
| B02 | O03 | H15 | 109.5° | 114.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | O23 | 122.3° | 117.7° |
| C16 | C17 | O19 | 118.0° | 120.0° |
| C16 | C17 | O18 | 120.6° | 120.0° |
| O19 | C17 | O18 | 121.4° | 120.0° |
| C17 | O18 | H16 | 109.5° | 117.0° |
| H2 | C06 | H3 | 109.4° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H6 | 180.0° | 180.0° |
| C10 | C09 | C08 | H5 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C09 | C08 | C07 | 0.2° | 0.0° |
| C10 | C09 | C08 | H4 | 179.9° | 180.0° |
| C09 | C10 | C11 | H7 | 179.8° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 179.7° |
| C10 | C11 | C12 | C07 | 0.1° | 0.5° |
| C11 | C10 | C09 | H5 | 179.9° | 180.0° |
| C10 | C11 | C12 | H8 | 179.9° | 180.0° |
| C09 | C08 | C07 | H4 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 0.3° | 0.3° |
| C09 | C08 | C07 | C06 | 179.7° | 179.9° |
| C08 | C09 | C10 | H6 | 179.9° | 180.0° |
| C11 | C12 | C07 | C08 | 0.2° | 0.6° |
| C11 | C12 | C07 | H8 | 180.0° | 179.5° |
| C11 | C12 | C07 | C06 | 179.6° | 179.7° |
| C12 | C11 | C10 | H6 | 179.8° | 179.8° |
| C08 | C07 | C12 | C06 | 179.5° | 179.8° |
| C08 | C07 | C06 | S05 | 21.8° | 90.0° |
| C08 | C07 | C06 | H2 | 142.2° | 150.0° |
| C08 | C07 | C06 | H3 | 98.6° | 30.0° |
| C07 | C08 | C09 | H5 | 179.8° | 179.9° |
| C08 | C07 | C12 | H8 | 179.8° | 179.9° |
| C12 | C07 | C06 | S05 | 158.8° | 90.2° |
| C12 | C07 | C06 | H2 | 38.4° | 29.8° |
| C12 | C07 | C06 | H3 | 80.8° | 149.7° |
| C12 | C07 | C08 | H4 | 179.7° | 179.8° |
| C07 | C12 | C11 | H7 | 179.9° | 179.8° |
| C07 | C06 | S05 | H2 | 120.4° | 120.0° |
| C07 | C06 | S05 | H3 | 120.4° | 120.0° |
| C07 | C06 | S05 | C04 | 102.5° | 174.9° |
| C07 | C06 | H2 | H3 | 118.8° | 120.0° |
| C06 | C07 | C08 | H4 | 0.3° | 0.0° |
| C06 | C07 | C12 | H8 | 0.4° | 0.2° |
| C06 | S05 | C04 | C13 | 41.3° | 85.1° |
| C06 | S05 | C04 | B02 | 166.3° | 156.7° |
| C06 | S05 | C04 | H1 | 74.1° | 35.7° |
| S05 | C06 | H2 | H3 | 118.8° | 120.0° |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C21 | C22 | C14 | H13 | 180.0° | 180.0° |
| C22 | C21 | C20 | C16 | 0.1° | 0.0° |
| C21 | C22 | C14 | C13 | 178.0° | 179.7° |
| C21 | C22 | C14 | C15 | 1.2° | 0.2° |
| C22 | C21 | C20 | H11 | 179.9° | 179.9° |
| C20 | C21 | C22 | C14 | 0.6° | 0.0° |
| C21 | C20 | C16 | H11 | 180.0° | 180.0° |
| C21 | C20 | C16 | C15 | 0.3° | 0.0° |
| C21 | C20 | C16 | C17 | 179.3° | 179.9° |
| C20 | C21 | C22 | H13 | 179.4° | 180.0° |
| S05 | C04 | B02 | O01 | 98.1° | 54.9° |
| S05 | C04 | C13 | B02 | 128.6° | 119.5° |
| S05 | C04 | C13 | H1 | 113.3° | 120.9° |
| S05 | C04 | B02 | H1 | 118.0° | 121.0° |
| S05 | C04 | C13 | C14 | 172.9° | 164.4° |
| S05 | C04 | B02 | O23 | 141.1° | 174.7° |
| S05 | C04 | B02 | O03 | 9.0° | 65.6° |
| C04 | S05 | C06 | H2 | 137.1° | 65.0° |
| C04 | S05 | C06 | H3 | 17.9° | 54.9° |
| S05 | C04 | C13 | H9 | 68.1° | 44.5° |
| S05 | C04 | C13 | H10 | 54.0° | 75.7° |
| C22 | C14 | C13 | C04 | 127.8° | 164.2° |
| C22 | C14 | C13 | C15 | 177.0° | 179.9° |
| C22 | C14 | C15 | C16 | 1.4° | 0.2° |
| C22 | C14 | C15 | O23 | 179.5° | 179.5° |
| C22 | C14 | C13 | H9 | 113.2° | 76.0° |
| C22 | C14 | C13 | H10 | 8.9° | 44.3° |
| C14 | C22 | C21 | H12 | 179.4° | 179.9° |
| O01 | B02 | C04 | C13 | 138.2° | 174.4° |
| O01 | B02 | C04 | O23 | 120.8° | 119.8° |
| O01 | B02 | C04 | O03 | 107.1° | 120.5° |
| O01 | B02 | O23 | O03 | 104.5° | 120.4° |
| O01 | B02 | O23 | C15 | 83.1° | 172.5° |
| O01 | B02 | C04 | H1 | 19.9° | 66.1° |
| O01 | B02 | O03 | H15 | 180.0° | 60.4° |
| C13 | C04 | B02 | H1 | 118.3° | 119.5° |
| C04 | C13 | C14 | H9 | 118.9° | 119.9° |
| C04 | C13 | C14 | H10 | 118.9° | 119.9° |
| C04 | C13 | C14 | C15 | 49.2° | 15.9° |
| C13 | C04 | B02 | O23 | 17.4° | 65.8° |
| C13 | C04 | B02 | O03 | 114.7° | 53.9° |
| C04 | C13 | H9 | H10 | 123.1° | 120.2° |
| B02 | C04 | C13 | C14 | 58.5° | 44.9° |
| C04 | B02 | O23 | O03 | 134.9° | 119.7° |
| C04 | B02 | O23 | C15 | 37.5° | 52.6° |
| B02 | C04 | C13 | H9 | 60.4° | 75.0° |
| B02 | C04 | C13 | H10 | 177.5° | 164.8° |
| C04 | B02 | O01 | H14 | 180.0° | 179.1° |
| C04 | B02 | O03 | H15 | 66.5° | 179.1° |
| C20 | C16 | C15 | C14 | 0.9° | 0.2° |
| C20 | C16 | C15 | C17 | 179.0° | 180.0° |
| C20 | C16 | C15 | O23 | 179.9° | 179.6° |
| C20 | C16 | C17 | O19 | 27.6° | 180.0° |
| C20 | C16 | C17 | O18 | 154.5° | 0.0° |
| C16 | C20 | C21 | H12 | 179.9° | 179.8° |
| C13 | C14 | C15 | C16 | 178.5° | 179.7° |
| C13 | C14 | C15 | O23 | 2.4° | 0.6° |
| C14 | C13 | C04 | H1 | 59.6° | 74.7° |
| C14 | C13 | H9 | H10 | 123.0° | 120.3° |
| C13 | C14 | C22 | H13 | 2.0° | 0.2° |
| C14 | C15 | O23 | B02 | 50.6° | 21.2° |
| C14 | C15 | C16 | O23 | 179.0° | 179.7° |
| C14 | C15 | C16 | C17 | 180.0° | 179.8° |
| C15 | C14 | C13 | H9 | 69.8° | 103.9° |
| C15 | C14 | C13 | H10 | 168.1° | 135.8° |
| C15 | C14 | C22 | H13 | 178.8° | 179.9° |
| B02 | O23 | C15 | C16 | 130.4° | 159.1° |
| O23 | B02 | C04 | H1 | 100.9° | 53.7° |
| O23 | B02 | O01 | H14 | 54.2° | 60.0° |
| O23 | B02 | O03 | H15 | 68.1° | 60.1° |
| O03 | B02 | O23 | C15 | 172.4° | 67.1° |
| O03 | B02 | C04 | H1 | 127.0° | 173.4° |
| O03 | B02 | O01 | H14 | 59.6° | 60.4° |
| C15 | C16 | C17 | O19 | 151.4° | 0.0° |
| C15 | C16 | C17 | O18 | 26.5° | 180.0° |
| C15 | C16 | C20 | H11 | 179.7° | 180.0° |
| C17 | C16 | C15 | O23 | 1.0° | 0.5° |
| C16 | C17 | O19 | O18 | 177.9° | 179.9° |
| C17 | C16 | C20 | H11 | 0.7° | 0.0° |
| C16 | C17 | O18 | H16 | 177.9° | 180.0° |
| O19 | C17 | O18 | H16 | 0.0° | 0.1° |
| H1 | C04 | C13 | H9 | 178.6° | 165.4° |
| H1 | C04 | C13 | H10 | 59.3° | 45.2° |
| H4 | C08 | C09 | H5 | 0.1° | 0.0° |
| H5 | C09 | C10 | H6 | 0.1° | 0.0° |
| H6 | C10 | C11 | H7 | 0.2° | 0.1° |
| H7 | C11 | C12 | H8 | 0.1° | 0.3° |
| H11 | C20 | C21 | H12 | 0.1° | 0.2° |
| H12 | C21 | C22 | H13 | 0.6° | 0.2° |
