KLX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.39Å | |
| C02 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.35Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| O01 | C09 | sing | 1.43Å | 1.34Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C08 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | sing | 1.53Å | 1.49Å | |
| C12 | C14 | sing | 1.51Å | 1.49Å | |
| C14 | O15 | doub | 1.21Å | 1.26Å | |
| C14 | O16 | sing | 1.34Å | 1.25Å | |
| C11 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | O18 | sing | 1.43Å | 1.39Å | |
| O18 | C19 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | CL25 | sing | 1.74Å | 1.70Å | |
| C04 | H27 | sing | 1.08Å | 1.08Å | |
| C05 | H28 | sing | 1.08Å | 1.08Å | |
| C06 | H29 | sing | 1.08Å | 1.08Å | |
| C07 | H30 | sing | 1.08Å | 1.08Å | |
| C10 | H35 | sing | 1.09Å | 1.10Å | |
| C10 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.09Å | 1.10Å | |
| C13 | H38 | sing | 1.09Å | 1.10Å | |
| C13 | H39 | sing | 1.09Å | 1.10Å | |
| C17 | H42 | sing | 1.09Å | 1.10Å | |
| C17 | H41 | sing | 1.09Å | 1.10Å | |
| C20 | H43 | sing | 1.08Å | 1.08Å | |
| C21 | H44 | sing | 1.08Å | 1.08Å | |
| C22 | H45 | sing | 1.08Å | 1.08Å | |
| C24 | H46 | sing | 1.08Å | 1.08Å | |
| C03 | H26 | sing | 1.08Å | 1.08Å | |
| C08 | H31 | sing | 1.09Å | 1.10Å | |
| C08 | H32 | sing | 1.09Å | 1.10Å | |
| C09 | H33 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| O16 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 110.0° | 120.1° |
| O01 | C02 | C07 | 129.5° | 120.0° |
| C02 | O01 | C09 | 123.7° | 117.0° |
| C02 | C03 | C04 | 122.2° | 120.0° |
| C03 | C02 | C07 | 120.4° | 119.9° |
| C02 | C03 | H26 | 118.9° | 120.0° |
| C03 | C04 | C05 | 118.8° | 120.0° |
| C03 | C04 | H27 | 120.6° | 120.0° |
| C04 | C03 | H26 | 118.9° | 120.1° |
| C04 | C05 | C06 | 120.9° | 120.1° |
| C05 | C04 | H27 | 120.6° | 120.0° |
| C04 | C05 | H28 | 119.5° | 119.9° |
| C05 | C06 | C07 | 119.9° | 120.1° |
| C06 | C05 | H28 | 119.6° | 120.0° |
| C05 | C06 | H29 | 120.0° | 119.9° |
| C02 | C07 | C06 | 117.7° | 119.9° |
| C02 | C07 | H30 | 121.2° | 120.0° |
| C07 | C06 | H29 | 120.1° | 120.0° |
| C06 | C07 | H30 | 121.2° | 120.0° |
| O01 | C09 | C08 | 105.0° | 109.4° |
| O01 | C09 | C10 | 106.3° | 109.5° |
| O01 | C09 | H33 | 110.3° | 109.4° |
| C08 | C09 | C10 | 119.6° | 109.5° |
| C09 | C08 | C13 | 110.1° | 109.5° |
| C09 | C08 | H31 | 109.3° | 109.5° |
| C09 | C08 | H32 | 109.3° | 109.5° |
| C08 | C09 | H33 | 107.9° | 109.5° |
| C09 | C10 | C11 | 112.9° | 109.4° |
| C09 | C10 | H35 | 108.6° | 109.5° |
| C09 | C10 | H34 | 108.6° | 109.5° |
| C10 | C09 | H33 | 107.5° | 109.5° |
| C10 | C11 | C12 | 110.8° | 109.5° |
| C10 | C11 | C17 | 113.6° | 109.4° |
| C11 | C10 | H35 | 108.6° | 109.5° |
| C11 | C10 | H34 | 108.6° | 109.5° |
| C10 | C11 | H36 | 108.7° | 109.5° |
| C11 | C12 | C13 | 106.1° | 109.5° |
| C11 | C12 | C14 | 103.9° | 109.4° |
| C12 | C11 | C17 | 106.6° | 109.5° |
| C12 | C11 | H36 | 108.4° | 109.5° |
| C11 | C12 | H37 | 110.8° | 109.5° |
| C08 | C13 | C12 | 111.3° | 109.5° |
| C08 | C13 | H38 | 109.0° | 109.5° |
| C08 | C13 | H39 | 109.0° | 109.5° |
| C13 | C08 | H31 | 109.3° | 109.5° |
| C13 | C08 | H32 | 109.3° | 109.4° |
| C13 | C12 | C14 | 112.9° | 109.4° |
| C12 | C13 | H38 | 109.0° | 109.4° |
| C12 | C13 | H39 | 109.0° | 109.4° |
| C13 | C12 | H37 | 111.4° | 109.5° |
| C12 | C14 | O15 | 122.4° | 120.0° |
| C12 | C14 | O16 | 116.6° | 120.0° |
| C14 | C12 | H37 | 111.4° | 109.5° |
| O15 | C14 | O16 | 120.6° | 120.1° |
| C14 | O16 | H1 | 109.5° | 116.9° |
| C11 | C17 | O18 | 114.1° | 109.4° |
| C17 | C11 | H36 | 108.6° | 109.5° |
| C11 | C17 | H42 | 108.3° | 109.5° |
| C11 | C17 | H41 | 108.3° | 109.5° |
| C17 | O18 | C19 | 119.3° | 116.9° |
| O18 | C17 | H42 | 108.3° | 109.4° |
| O18 | C17 | H41 | 108.3° | 109.5° |
| O18 | C19 | C20 | 117.5° | 120.0° |
| O18 | C19 | C24 | 121.4° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C20 | C19 | C24 | 121.0° | 119.9° |
| C19 | C20 | H43 | 120.0° | 120.1° |
| C20 | C21 | C22 | 119.3° | 120.0° |
| C21 | C20 | H43 | 120.0° | 120.0° |
| C20 | C21 | H44 | 120.3° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C22 | C21 | H44 | 120.3° | 120.0° |
| C21 | C22 | H45 | 120.1° | 119.9° |
| C22 | C23 | C24 | 120.7° | 120.1° |
| C22 | C23 | CL25 | 116.8° | 120.0° |
| C23 | C22 | H45 | 120.0° | 120.0° |
| C19 | C24 | C23 | 119.1° | 119.9° |
| C19 | C24 | H46 | 120.5° | 120.1° |
| C24 | C23 | CL25 | 122.4° | 119.9° |
| C23 | C24 | H46 | 120.5° | 120.1° |
| H35 | C10 | H34 | 109.5° | 109.5° |
| H38 | C13 | H39 | 109.5° | 109.5° |
| H42 | C17 | H41 | 109.5° | 109.5° |
| H31 | C08 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C07 | 178.3° | 179.8° |
| O01 | C02 | C03 | C04 | 180.0° | 179.8° |
| O01 | C02 | C07 | C06 | 179.9° | 179.7° |
| C02 | O01 | C09 | C08 | 59.1° | 85.0° |
| C02 | O01 | C09 | C10 | 173.2° | 155.1° |
| O01 | C02 | C07 | H30 | 0.1° | 0.2° |
| O01 | C02 | C03 | H26 | 0.0° | 0.3° |
| C02 | O01 | C09 | H33 | 56.9° | 35.0° |
| C02 | C03 | C04 | H26 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.3° | 0.0° |
| C03 | C02 | C07 | C06 | 2.0° | 0.0° |
| C03 | C02 | O01 | C09 | 153.4° | 5.4° |
| C02 | C03 | C04 | H27 | 178.7° | 180.0° |
| C03 | C02 | C07 | H30 | 178.0° | 180.0° |
| C03 | C04 | C05 | H27 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.3° | 0.0° |
| C04 | C03 | C02 | C07 | 1.7° | 0.0° |
| C03 | C04 | C05 | H28 | 178.7° | 179.9° |
| C04 | C05 | C06 | H28 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 1.7° | 0.0° |
| C04 | C05 | C06 | H29 | 178.3° | 179.9° |
| C05 | C04 | C03 | H26 | 178.7° | 180.0° |
| C05 | C06 | C07 | C02 | 2.0° | 0.0° |
| C05 | C06 | C07 | H29 | 180.0° | 179.9° |
| C06 | C05 | C04 | H27 | 178.7° | 180.0° |
| C05 | C06 | C07 | H30 | 178.0° | 180.0° |
| C02 | C07 | C06 | H30 | 180.0° | 179.9° |
| C07 | C02 | O01 | C09 | 28.6° | 174.3° |
| C02 | C07 | C06 | H29 | 178.0° | 179.9° |
| C07 | C02 | C03 | H26 | 178.2° | 180.0° |
| C07 | C06 | C05 | H28 | 178.3° | 179.9° |
| O01 | C09 | C08 | C10 | 119.2° | 120.0° |
| O01 | C09 | C08 | H33 | 117.7° | 120.0° |
| O01 | C09 | C10 | H33 | 118.2° | 120.0° |
| O01 | C09 | C10 | C11 | 88.2° | 180.0° |
| O01 | C09 | C08 | C13 | 86.0° | 180.0° |
| O01 | C09 | C10 | H35 | 32.3° | 60.0° |
| O01 | C09 | C10 | H34 | 151.3° | 60.0° |
| O01 | C09 | C08 | H31 | 153.9° | 60.0° |
| O01 | C09 | C08 | H32 | 34.0° | 60.0° |
| C08 | C09 | C10 | H33 | 123.3° | 120.0° |
| C08 | C09 | C10 | C11 | 30.3° | 60.0° |
| C09 | C08 | C13 | H31 | 120.1° | 120.0° |
| C09 | C08 | C13 | H32 | 120.1° | 120.0° |
| C09 | C08 | C13 | C12 | 53.7° | 60.0° |
| C08 | C09 | C10 | H35 | 150.8° | 180.0° |
| C08 | C09 | C10 | H34 | 90.2° | 60.0° |
| C09 | C08 | C13 | H38 | 174.0° | 60.0° |
| C09 | C08 | C13 | H39 | 66.6° | 180.0° |
| C09 | C08 | H31 | H32 | 119.7° | 120.0° |
| C09 | C10 | C11 | H35 | 120.5° | 120.0° |
| C09 | C10 | C11 | H34 | 120.5° | 120.0° |
| C09 | C10 | C11 | C12 | 45.3° | 60.0° |
| C10 | C09 | C08 | C13 | 33.1° | 60.0° |
| C09 | C10 | C11 | C17 | 74.7° | 180.0° |
| C09 | C10 | H35 | H34 | 118.5° | 120.0° |
| C09 | C10 | C11 | H36 | 164.3° | 60.0° |
| C10 | C09 | C08 | H31 | 86.9° | 60.0° |
| C10 | C09 | C08 | H32 | 153.2° | 180.0° |
| C10 | C11 | C12 | C17 | 124.1° | 120.0° |
| C10 | C11 | C12 | H36 | 119.2° | 120.0° |
| C10 | C11 | C12 | C13 | 65.7° | 60.0° |
| C10 | C11 | C12 | C14 | 175.0° | 60.0° |
| C10 | C11 | C17 | H36 | 121.1° | 120.0° |
| C10 | C11 | C17 | O18 | 51.3° | 65.0° |
| C11 | C10 | H35 | H34 | 118.4° | 120.0° |
| C10 | C11 | C17 | H42 | 171.9° | 175.0° |
| C10 | C11 | C17 | H41 | 69.4° | 55.0° |
| C11 | C10 | C09 | H33 | 153.6° | 60.0° |
| C10 | C11 | C12 | H37 | 55.3° | 180.0° |
| C11 | C12 | C13 | C08 | 71.0° | 60.0° |
| C11 | C12 | C13 | C14 | 113.2° | 119.9° |
| C11 | C12 | C13 | H37 | 120.6° | 120.1° |
| C11 | C12 | C14 | H37 | 119.3° | 120.0° |
| C11 | C12 | C14 | O15 | 122.8° | 0.0° |
| C11 | C12 | C14 | O16 | 49.9° | 180.0° |
| C12 | C11 | C17 | H36 | 116.6° | 120.0° |
| C12 | C11 | C17 | O18 | 173.6° | 175.0° |
| C12 | C11 | C10 | H35 | 165.8° | 180.0° |
| C12 | C11 | C10 | H34 | 75.2° | 60.0° |
| C11 | C12 | C13 | H38 | 168.8° | 60.0° |
| C11 | C12 | C13 | H39 | 49.3° | 180.0° |
| C12 | C11 | C17 | H42 | 65.8° | 55.0° |
| C12 | C11 | C17 | H41 | 52.9° | 65.1° |
| C08 | C13 | C12 | H38 | 120.3° | 120.0° |
| C08 | C13 | C12 | H39 | 120.3° | 120.0° |
| C08 | C13 | C12 | C14 | 175.9° | 60.0° |
| C08 | C13 | H38 | H39 | 119.1° | 120.1° |
| C13 | C08 | H31 | H32 | 119.7° | 119.9° |
| C13 | C08 | C09 | H33 | 156.3° | 60.0° |
| C08 | C13 | C12 | H37 | 49.6° | 180.0° |
| C13 | C12 | C14 | H37 | 126.2° | 120.0° |
| C13 | C12 | C14 | O15 | 8.4° | 120.0° |
| C13 | C12 | C14 | O16 | 164.4° | 60.1° |
| C13 | C12 | C11 | C17 | 58.4° | 180.0° |
| C13 | C12 | C11 | H36 | 175.1° | 60.0° |
| C12 | C13 | H38 | H39 | 119.2° | 120.0° |
| C12 | C13 | C08 | H31 | 66.4° | 60.0° |
| C12 | C13 | C08 | H32 | 173.8° | 180.0° |
| C12 | C14 | O15 | O16 | 172.4° | 179.9° |
| C14 | C12 | C11 | C17 | 60.9° | 60.0° |
| C14 | C12 | C11 | H36 | 55.9° | 180.0° |
| C14 | C12 | C13 | H38 | 55.6° | 180.0° |
| C14 | C12 | C13 | H39 | 63.9° | 60.1° |
| C12 | C14 | O16 | H1 | 172.9° | 180.0° |
| O15 | C14 | C12 | H37 | 117.8° | 120.0° |
| O15 | C14 | O16 | H1 | 0.0° | 0.1° |
| O16 | C14 | C12 | H37 | 69.4° | 60.0° |
| C11 | C17 | O18 | H42 | 120.7° | 120.0° |
| C11 | C17 | O18 | H41 | 120.7° | 120.0° |
| C11 | C17 | O18 | C19 | 172.9° | 180.0° |
| C17 | C11 | C10 | H35 | 45.8° | 60.0° |
| C17 | C11 | C10 | H34 | 164.8° | 60.0° |
| C11 | C17 | H42 | H41 | 117.9° | 120.1° |
| C17 | C11 | C12 | H37 | 179.3° | 60.0° |
| C17 | O18 | C19 | C20 | 166.1° | 180.0° |
| C17 | O18 | C19 | C24 | 17.3° | 0.4° |
| O18 | C17 | C11 | H36 | 69.8° | 55.0° |
| O18 | C17 | H42 | H41 | 117.9° | 120.0° |
| O18 | C19 | C20 | C24 | 176.6° | 179.6° |
| O18 | C19 | C20 | C21 | 177.8° | 179.7° |
| O18 | C19 | C24 | C23 | 178.6° | 179.8° |
| C19 | O18 | C17 | H42 | 66.4° | 60.0° |
| C19 | O18 | C17 | H41 | 52.2° | 60.0° |
| O18 | C19 | C20 | H43 | 2.2° | 0.4° |
| O18 | C19 | C24 | H46 | 1.3° | 0.3° |
| C19 | C20 | C21 | H43 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.0° |
| C20 | C19 | C24 | C23 | 2.2° | 0.1° |
| C19 | C20 | C21 | H44 | 179.7° | 180.0° |
| C20 | C19 | C24 | H46 | 177.8° | 179.9° |
| C20 | C21 | C22 | H44 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | C20 | C19 | C24 | 1.1° | 0.1° |
| C20 | C21 | C22 | H45 | 179.3° | 180.0° |
| C21 | C22 | C23 | H45 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.4° | 0.1° |
| C21 | C22 | C23 | CL25 | 178.4° | 180.0° |
| C22 | C21 | C20 | H43 | 179.7° | 179.9° |
| C22 | C23 | C24 | C19 | 1.8° | 0.1° |
| C22 | C23 | C24 | CL25 | 177.9° | 180.0° |
| C23 | C22 | C21 | H44 | 179.4° | 180.0° |
| C22 | C23 | C24 | H46 | 178.2° | 180.0° |
| C19 | C24 | C23 | H46 | 180.0° | 179.9° |
| C19 | C24 | C23 | CL25 | 179.7° | 179.9° |
| C24 | C19 | C20 | H43 | 178.8° | 180.0° |
| C24 | C23 | C22 | H45 | 179.6° | 179.9° |
| CL25 | C23 | C22 | H45 | 1.6° | 0.0° |
| CL25 | C23 | C24 | H46 | 0.3° | 0.0° |
| H27 | C04 | C05 | H28 | 1.3° | 0.1° |
| H27 | C04 | C03 | H26 | 1.3° | 0.1° |
| H28 | C05 | C06 | H29 | 1.7° | 0.0° |
| H29 | C06 | C07 | H30 | 2.0° | 0.1° |
| H35 | C10 | C11 | H36 | 75.2° | 60.0° |
| H35 | C10 | C09 | H33 | 85.9° | 60.0° |
| H34 | C10 | C11 | H36 | 43.8° | 180.0° |
| H34 | C10 | C09 | H33 | 33.1° | 180.0° |
| H36 | C11 | C17 | H42 | 50.9° | 65.0° |
| H36 | C11 | C17 | H41 | 169.5° | 175.0° |
| H36 | C11 | C12 | H37 | 63.9° | 60.0° |
| H38 | C13 | C08 | H31 | 53.9° | 180.0° |
| H38 | C13 | C08 | H32 | 66.0° | 60.0° |
| H38 | C13 | C12 | H37 | 70.6° | 60.0° |
| H39 | C13 | C08 | H31 | 173.4° | 60.0° |
| H39 | C13 | C08 | H32 | 53.5° | 60.0° |
| H39 | C13 | C12 | H37 | 169.9° | 59.9° |
| H43 | C20 | C21 | H44 | 0.3° | 0.1° |
| H44 | C21 | C22 | H45 | 0.6° | 0.0° |
| H31 | C08 | C09 | H33 | 36.2° | 179.9° |
| H32 | C08 | C09 | H33 | 83.6° | 59.9° |
