KL3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.49Å | |
| C3 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C8 | sing | 1.51Å | 1.48Å | |
| C4 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.53Å | 1.52Å | |
| C7 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | O12 | sing | 1.34Å | 1.29Å | |
| C8 | O13 | doub | 1.21Å | 1.23Å | |
| C9 | C14 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL20 | sing | 1.74Å | 1.69Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| O12 | H31 | sing | 0.97Å | 0.95Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 121.8° | 122.5° |
| C2 | C1 | C4 | 121.3° | 119.8° |
| C1 | C2 | C5 | 118.2° | 119.8° |
| C1 | C2 | C6 | 122.9° | 122.5° |
| C3 | C1 | C4 | 116.8° | 117.6° |
| C1 | C3 | C7 | 111.9° | 110.6° |
| C1 | C3 | C8 | 116.8° | 109.2° |
| C1 | C3 | H21 | 104.5° | 109.2° |
| C1 | C4 | C9 | 121.6° | 120.4° |
| C1 | C4 | H22 | 119.2° | 119.8° |
| C5 | C2 | C6 | 118.9° | 117.6° |
| C2 | C5 | C10 | 123.1° | 120.7° |
| C2 | C5 | H23 | 118.5° | 119.6° |
| C2 | C6 | C11 | 114.1° | 110.6° |
| C2 | C6 | H25 | 108.3° | 109.2° |
| C2 | C6 | H24 | 108.3° | 109.3° |
| C7 | C3 | C8 | 113.2° | 109.2° |
| C3 | C7 | C11 | 111.0° | 108.4° |
| C7 | C3 | H21 | 104.2° | 109.3° |
| C3 | C7 | H26 | 109.1° | 109.6° |
| C3 | C7 | H27 | 109.1° | 109.7° |
| C3 | C8 | O12 | 119.3° | 120.0° |
| C3 | C8 | O13 | 122.0° | 120.0° |
| C8 | C3 | H21 | 104.7° | 109.3° |
| C4 | C9 | C10 | 117.2° | 119.5° |
| C4 | C9 | C14 | 120.5° | 120.2° |
| C9 | C4 | H22 | 119.2° | 119.8° |
| C5 | C10 | C9 | 118.5° | 119.7° |
| C10 | C5 | H23 | 118.5° | 119.7° |
| C5 | C10 | H28 | 120.7° | 120.1° |
| C10 | C9 | C14 | 122.3° | 120.3° |
| C9 | C10 | H28 | 120.7° | 120.2° |
| C6 | C11 | C7 | 110.8° | 108.4° |
| C11 | C6 | H25 | 108.3° | 109.2° |
| C11 | C6 | H24 | 108.3° | 109.3° |
| C6 | C11 | H30 | 109.2° | 109.7° |
| C6 | C11 | H29 | 109.2° | 109.7° |
| C11 | C7 | H26 | 109.1° | 109.7° |
| C11 | C7 | H27 | 109.1° | 109.7° |
| C7 | C11 | H30 | 109.1° | 109.6° |
| C7 | C11 | H29 | 109.1° | 109.7° |
| O12 | C8 | O13 | 118.6° | 120.0° |
| C8 | O12 | H31 | 109.5° | 117.0° |
| C9 | C14 | C15 | 119.8° | 120.1° |
| C9 | C14 | C16 | 124.0° | 120.1° |
| C15 | C14 | C16 | 116.2° | 119.7° |
| C14 | C15 | C17 | 121.0° | 119.9° |
| C14 | C15 | H32 | 119.5° | 120.0° |
| C14 | C16 | C18 | 123.2° | 119.9° |
| C14 | C16 | H33 | 118.4° | 120.1° |
| C15 | C17 | C19 | 121.1° | 120.1° |
| C17 | C15 | H32 | 119.5° | 120.1° |
| C15 | C17 | H34 | 119.5° | 120.0° |
| C16 | C18 | C19 | 121.3° | 120.1° |
| C18 | C16 | H33 | 118.4° | 120.0° |
| C16 | C18 | H35 | 119.3° | 119.9° |
| C17 | C19 | C18 | 117.0° | 120.2° |
| C17 | C19 | CL20 | 122.4° | 119.9° |
| C19 | C17 | H34 | 119.5° | 120.0° |
| C18 | C19 | CL20 | 120.6° | 119.9° |
| C19 | C18 | H35 | 119.3° | 120.0° |
| H25 | C6 | H24 | 109.5° | 109.2° |
| H26 | C7 | H27 | 109.4° | 109.7° |
| H30 | C11 | H29 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C5 | C6 | 179.0° | 179.7° |
| C2 | C1 | C3 | C7 | 19.2° | 17.8° |
| C2 | C1 | C3 | C8 | 113.6° | 138.1° |
| C2 | C1 | C4 | C9 | 1.9° | 0.2° |
| C1 | C2 | C5 | C10 | 2.6° | 0.3° |
| C1 | C2 | C6 | C11 | 12.5° | 17.9° |
| C2 | C1 | C3 | H21 | 131.3° | 102.5° |
| C2 | C1 | C4 | H22 | 178.1° | 179.8° |
| C1 | C2 | C5 | H23 | 177.5° | 179.8° |
| C1 | C2 | C6 | H25 | 133.1° | 102.4° |
| C1 | C2 | C6 | H24 | 108.2° | 138.2° |
| C3 | C1 | C2 | C5 | 180.0° | 179.5° |
| C3 | C1 | C2 | C6 | 1.1° | 0.8° |
| C1 | C3 | C7 | C8 | 134.5° | 120.2° |
| C1 | C3 | C7 | H21 | 112.3° | 120.3° |
| C1 | C3 | C8 | H21 | 115.0° | 119.4° |
| C3 | C1 | C4 | C9 | 178.0° | 179.5° |
| C1 | C3 | C7 | C11 | 48.4° | 51.1° |
| C1 | C3 | C8 | O12 | 15.6° | 60.0° |
| C1 | C3 | C8 | O13 | 167.9° | 120.0° |
| C3 | C1 | C4 | H22 | 2.0° | 0.5° |
| C1 | C3 | C7 | H26 | 71.9° | 170.8° |
| C1 | C3 | C7 | H27 | 168.6° | 68.6° |
| C4 | C1 | C2 | C5 | 0.1° | 0.2° |
| C4 | C1 | C2 | C6 | 178.9° | 179.5° |
| C4 | C1 | C3 | C7 | 160.8° | 162.5° |
| C4 | C1 | C3 | C8 | 66.5° | 42.2° |
| C1 | C4 | C9 | H22 | 180.0° | 180.0° |
| C1 | C4 | C9 | C10 | 1.5° | 0.2° |
| C1 | C4 | C9 | C14 | 178.4° | 179.9° |
| C4 | C1 | C3 | H21 | 48.6° | 77.2° |
| C2 | C5 | C10 | H23 | 180.0° | 179.9° |
| C2 | C5 | C10 | C9 | 3.0° | 0.3° |
| C5 | C2 | C6 | C11 | 168.6° | 162.4° |
| C5 | C2 | C6 | H25 | 47.9° | 77.3° |
| C5 | C2 | C6 | H24 | 70.7° | 42.1° |
| C2 | C5 | C10 | H28 | 177.0° | 180.0° |
| C6 | C2 | C5 | C10 | 176.4° | 179.5° |
| C2 | C6 | C11 | H25 | 120.7° | 120.3° |
| C2 | C6 | C11 | H24 | 120.7° | 120.3° |
| C2 | C6 | C11 | C7 | 41.6° | 51.2° |
| C6 | C2 | C5 | H23 | 3.5° | 0.5° |
| C2 | C6 | H25 | H24 | 117.9° | 119.5° |
| C2 | C6 | C11 | H30 | 78.6° | 170.9° |
| C2 | C6 | C11 | H29 | 161.8° | 68.6° |
| C7 | C3 | C8 | H21 | 112.9° | 119.5° |
| C3 | C7 | C11 | C6 | 60.4° | 69.9° |
| C3 | C7 | C11 | H26 | 120.2° | 119.6° |
| C3 | C7 | C11 | H27 | 120.2° | 119.8° |
| C7 | C3 | C8 | O12 | 116.5° | 178.9° |
| C7 | C3 | C8 | O13 | 60.0° | 1.1° |
| C3 | C7 | H26 | H27 | 119.3° | 120.6° |
| C3 | C7 | C11 | H30 | 59.8° | 170.3° |
| C3 | C7 | C11 | H29 | 179.3° | 49.8° |
| C8 | C3 | C7 | C11 | 86.1° | 171.4° |
| C3 | C8 | O12 | O13 | 176.6° | 180.0° |
| C8 | C3 | C7 | H26 | 153.7° | 69.0° |
| C8 | C3 | C7 | H27 | 34.2° | 51.6° |
| C3 | C8 | O12 | H31 | 176.7° | 179.9° |
| C4 | C9 | C10 | C5 | 0.9° | 0.2° |
| C4 | C9 | C10 | C14 | 179.8° | 179.7° |
| C4 | C9 | C14 | C15 | 140.0° | 180.0° |
| C4 | C9 | C14 | C16 | 38.9° | 0.2° |
| C4 | C9 | C10 | H28 | 179.1° | 179.9° |
| C5 | C10 | C9 | H28 | 180.0° | 179.7° |
| C5 | C10 | C9 | C14 | 179.3° | 180.0° |
| C10 | C9 | C14 | C15 | 39.8° | 0.3° |
| C10 | C9 | C14 | C16 | 141.3° | 179.5° |
| C10 | C9 | C4 | H22 | 178.5° | 179.7° |
| C9 | C10 | C5 | H23 | 177.0° | 179.8° |
| C6 | C11 | C7 | H30 | 120.2° | 119.7° |
| C6 | C11 | C7 | H29 | 120.2° | 119.8° |
| C11 | C6 | H25 | H24 | 117.9° | 119.5° |
| C6 | C11 | C7 | H26 | 59.8° | 170.4° |
| C6 | C11 | C7 | H27 | 179.3° | 49.8° |
| C6 | C11 | H30 | H29 | 119.4° | 120.6° |
| C11 | C7 | C3 | H21 | 160.7° | 69.1° |
| C7 | C11 | C6 | H25 | 162.3° | 69.1° |
| C7 | C11 | C6 | H24 | 79.0° | 171.5° |
| C11 | C7 | H26 | H27 | 119.4° | 120.6° |
| C7 | C11 | H30 | H29 | 119.4° | 120.5° |
| O12 | C8 | C3 | H21 | 130.6° | 59.4° |
| O13 | C8 | C3 | H21 | 52.9° | 120.6° |
| O13 | C8 | O12 | H31 | 0.0° | 0.0° |
| C9 | C14 | C15 | C16 | 179.0° | 179.8° |
| C9 | C14 | C15 | C17 | 178.8° | 180.0° |
| C9 | C14 | C16 | C18 | 178.8° | 180.0° |
| C14 | C9 | C4 | H22 | 1.6° | 0.0° |
| C14 | C9 | C10 | H28 | 0.7° | 0.3° |
| C9 | C14 | C15 | H32 | 1.1° | 0.0° |
| C9 | C14 | C16 | H33 | 1.2° | 0.0° |
| C14 | C15 | C17 | H32 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 2.2° | 0.2° |
| C14 | C15 | C17 | C19 | 0.9° | 0.1° |
| C15 | C14 | C16 | H33 | 177.7° | 179.7° |
| C14 | C15 | C17 | H34 | 179.1° | 180.0° |
| C16 | C14 | C15 | C17 | 2.1° | 0.2° |
| C14 | C16 | C18 | H33 | 180.0° | 179.9° |
| C14 | C16 | C18 | C19 | 0.8° | 0.1° |
| C16 | C14 | C15 | H32 | 177.9° | 179.8° |
| C14 | C16 | C18 | H35 | 179.2° | 180.0° |
| C15 | C17 | C19 | H34 | 180.0° | 179.8° |
| C15 | C17 | C19 | C18 | 3.9° | 0.4° |
| C15 | C17 | C19 | CL20 | 177.2° | 179.9° |
| C16 | C18 | C19 | C17 | 3.9° | 0.4° |
| C16 | C18 | C19 | H35 | 180.0° | 179.9° |
| C16 | C18 | C19 | CL20 | 177.2° | 179.9° |
| C17 | C19 | C18 | CL20 | 178.9° | 179.7° |
| C19 | C17 | C15 | H32 | 179.0° | 179.9° |
| C17 | C19 | C18 | H35 | 176.1° | 179.7° |
| C19 | C18 | C16 | H33 | 179.2° | 180.0° |
| C18 | C19 | C17 | H34 | 176.1° | 179.8° |
| CL20 | C19 | C17 | H34 | 2.8° | 0.1° |
| CL20 | C19 | C18 | H35 | 2.8° | 0.0° |
| H21 | C3 | C7 | H26 | 40.4° | 50.5° |
| H21 | C3 | C7 | H27 | 79.1° | 171.1° |
| H23 | C5 | C10 | H28 | 3.0° | 0.1° |
| H25 | C6 | C11 | H30 | 42.1° | 50.6° |
| H25 | C6 | C11 | H29 | 77.5° | 171.2° |
| H24 | C6 | C11 | H30 | 160.8° | 68.8° |
| H24 | C6 | C11 | H29 | 41.2° | 51.7° |
| H26 | C7 | C11 | H30 | 180.0° | 50.7° |
| H26 | C7 | C11 | H29 | 60.4° | 69.8° |
| H27 | C7 | C11 | H30 | 60.5° | 69.9° |
| H27 | C7 | C11 | H29 | 59.1° | 169.6° |
| H32 | C15 | C17 | H34 | 1.0° | 0.1° |
| H33 | C16 | C18 | H35 | 0.8° | 0.1° |
