LKP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.46Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.38Å | Aromatic |
| C7 | N8 | sing | 1.37Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | F27 | sing | 1.35Å | 1.35Å | |
| C4 | C12 | sing | 1.51Å | 1.51Å | |
| N10 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| N8 | C12 | sing | 1.47Å | 1.45Å | |
| N8 | C9 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | O17 | sing | 1.43Å | 1.43Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C18 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | O26 | sing | 1.43Å | 1.43Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| O17 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| O26 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.5° | 120.3° |
| C1 | C6 | C5 | 119.7° | 119.9° |
| C1 | C6 | H3 | 120.1° | 120.0° |
| C6 | C1 | H6 | 119.8° | 119.8° |
| C1 | C2 | C3 | 118.3° | 120.1° |
| C2 | C1 | H6 | 119.7° | 119.9° |
| C1 | C2 | H7 | 120.9° | 119.9° |
| C6 | C5 | C7 | 130.2° | 132.0° |
| C6 | C5 | C4 | 120.8° | 119.5° |
| C5 | C6 | H3 | 120.1° | 120.1° |
| C2 | C3 | C4 | 124.0° | 119.9° |
| C2 | C3 | F27 | 118.3° | 120.0° |
| C3 | C2 | H7 | 120.9° | 120.0° |
| C7 | C5 | C4 | 108.8° | 108.5° |
| C5 | C7 | C11 | 148.5° | 143.9° |
| C5 | C7 | N8 | 105.6° | 109.7° |
| C5 | C4 | C3 | 116.7° | 120.3° |
| C5 | C4 | C12 | 110.0° | 107.0° |
| C7 | C11 | N10 | 110.7° | 107.9° |
| C11 | C7 | N8 | 105.8° | 106.4° |
| C7 | C11 | H4 | 124.7° | 126.0° |
| C11 | N10 | C9 | 104.8° | 109.5° |
| N10 | C11 | H4 | 124.6° | 126.1° |
| C7 | N8 | C12 | 113.9° | 108.3° |
| C7 | N8 | C9 | 105.3° | 107.3° |
| C4 | C3 | F27 | 117.7° | 120.1° |
| C3 | C4 | C12 | 133.3° | 132.8° |
| C4 | C12 | N8 | 101.4° | 106.5° |
| C4 | C12 | C14 | 114.1° | 110.1° |
| C4 | C12 | H13 | 108.8° | 110.1° |
| N10 | C9 | N8 | 113.4° | 108.9° |
| N10 | C9 | H5 | 123.3° | 125.6° |
| C12 | N8 | C9 | 140.1° | 144.4° |
| N8 | C12 | C14 | 114.4° | 110.0° |
| N8 | C12 | H13 | 109.5° | 110.1° |
| N8 | C9 | H5 | 123.3° | 125.6° |
| C12 | C14 | C15 | 115.9° | 109.5° |
| C12 | C14 | H1 | 107.8° | 109.5° |
| C12 | C14 | H2 | 107.8° | 109.5° |
| C14 | C12 | H13 | 108.4° | 110.0° |
| C14 | C15 | O17 | 108.5° | 109.5° |
| C14 | C15 | C18 | 114.2° | 109.4° |
| C15 | C14 | H1 | 107.8° | 109.5° |
| C15 | C14 | H2 | 107.8° | 109.5° |
| C14 | C15 | H16 | 106.8° | 109.5° |
| O17 | C15 | C18 | 112.3° | 109.5° |
| O17 | C15 | H16 | 108.0° | 109.5° |
| C15 | O17 | H8 | 109.5° | 114.0° |
| C15 | C18 | C20 | 111.7° | 109.5° |
| C15 | C18 | C25 | 111.8° | 109.4° |
| C18 | C15 | H16 | 106.7° | 109.5° |
| C15 | C18 | H19 | 107.9° | 109.5° |
| C18 | C20 | C21 | 113.7° | 109.4° |
| C20 | C18 | C25 | 109.7° | 109.5° |
| C20 | C18 | H19 | 107.8° | 109.5° |
| C18 | C20 | H9 | 108.4° | 109.5° |
| C18 | C20 | H10 | 108.4° | 109.5° |
| C20 | C21 | C22 | 111.3° | 109.5° |
| C21 | C20 | H9 | 108.4° | 109.5° |
| C21 | C20 | H10 | 108.4° | 109.5° |
| C20 | C21 | H11 | 109.0° | 109.5° |
| C20 | C21 | H12 | 109.0° | 109.5° |
| C18 | C25 | C24 | 113.2° | 109.5° |
| C25 | C18 | H19 | 107.8° | 109.5° |
| C18 | C25 | H17 | 108.6° | 109.5° |
| C18 | C25 | H18 | 108.5° | 109.5° |
| C25 | C24 | C22 | 111.3° | 109.5° |
| C25 | C24 | H14 | 109.0° | 109.5° |
| C25 | C24 | H15 | 109.0° | 109.5° |
| C24 | C25 | H17 | 108.5° | 109.5° |
| C24 | C25 | H18 | 108.5° | 109.5° |
| C21 | C22 | C24 | 111.1° | 109.4° |
| C21 | C22 | O26 | 110.1° | 109.5° |
| C22 | C21 | H11 | 109.0° | 109.5° |
| C22 | C21 | H12 | 109.0° | 109.5° |
| C21 | C22 | H23 | 108.1° | 109.5° |
| C24 | C22 | O26 | 110.2° | 109.5° |
| C24 | C22 | H23 | 108.1° | 109.4° |
| C22 | C24 | H14 | 109.0° | 109.5° |
| C22 | C24 | H15 | 109.0° | 109.4° |
| O26 | C22 | H23 | 109.2° | 109.5° |
| C22 | O26 | H20 | 109.5° | 114.0° |
| H1 | C14 | H2 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H17 | C25 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.1° |
| C1 | C6 | C5 | C7 | 172.9° | 180.0° |
| C1 | C6 | C5 | C4 | 1.7° | 0.1° |
| C6 | C1 | C2 | H7 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.9° | 0.1° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | F27 | 179.8° | 179.8° |
| C2 | C1 | C6 | H3 | 178.1° | 179.9° |
| C6 | C5 | C7 | C4 | 175.1° | 179.9° |
| C6 | C5 | C7 | C11 | 3.0° | 0.0° |
| C6 | C5 | C7 | N8 | 178.7° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C4 | C12 | 177.3° | 180.0° |
| C5 | C6 | C1 | H6 | 178.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.2° |
| C2 | C3 | C4 | F27 | 179.0° | 179.9° |
| C2 | C3 | C4 | C12 | 175.2° | 180.0° |
| C3 | C2 | C1 | H6 | 179.4° | 179.9° |
| C5 | C7 | C11 | N8 | 175.7° | 180.0° |
| C5 | C7 | C11 | N10 | 175.5° | 180.0° |
| C7 | C5 | C4 | C3 | 175.3° | 179.8° |
| C7 | C5 | C4 | C12 | 1.7° | 0.0° |
| C5 | C7 | N8 | C12 | 4.4° | 0.0° |
| C5 | C7 | N8 | C9 | 177.2° | 180.0° |
| C7 | C5 | C6 | H3 | 7.1° | 0.0° |
| C5 | C7 | C11 | H4 | 4.5° | 0.1° |
| C4 | C5 | C7 | C11 | 172.1° | 179.9° |
| C4 | C5 | C7 | N8 | 3.6° | 0.0° |
| C5 | C4 | C3 | C12 | 176.2° | 179.8° |
| C5 | C4 | C3 | F27 | 180.0° | 179.7° |
| C5 | C4 | C12 | N8 | 0.8° | 0.0° |
| C5 | C4 | C12 | C14 | 122.7° | 119.3° |
| C4 | C5 | C6 | H3 | 178.3° | 180.0° |
| C5 | C4 | C12 | H13 | 116.1° | 119.3° |
| C7 | C11 | N10 | H4 | 180.0° | 179.9° |
| C7 | C11 | N10 | C9 | 0.1° | 0.1° |
| C11 | C7 | N8 | C12 | 173.3° | 180.0° |
| C11 | C7 | N8 | C9 | 0.5° | 0.0° |
| N10 | C11 | C7 | N8 | 0.2° | 0.1° |
| C11 | N10 | C9 | N8 | 0.4° | 0.0° |
| C11 | N10 | C9 | H5 | 179.6° | 180.0° |
| C7 | N8 | C12 | C4 | 3.3° | 0.0° |
| C7 | N8 | C9 | N10 | 0.6° | 0.0° |
| C7 | N8 | C12 | C9 | 169.2° | 180.0° |
| C7 | N8 | C12 | C14 | 120.1° | 119.3° |
| N8 | C7 | C11 | H4 | 179.8° | 180.0° |
| C7 | N8 | C9 | H5 | 179.4° | 180.0° |
| C7 | N8 | C12 | H13 | 118.0° | 119.3° |
| C3 | C4 | C12 | N8 | 177.2° | 179.8° |
| C3 | C4 | C12 | C14 | 53.6° | 60.5° |
| C3 | C4 | C12 | H13 | 67.5° | 60.9° |
| C4 | C3 | C2 | H7 | 179.1° | 179.8° |
| F27 | C3 | C4 | C12 | 3.8° | 0.1° |
| F27 | C3 | C2 | H7 | 0.2° | 0.3° |
| C4 | C12 | N8 | C14 | 123.3° | 119.3° |
| C4 | C12 | N8 | H13 | 114.8° | 119.3° |
| C4 | C12 | N8 | C9 | 172.5° | 180.0° |
| C4 | C12 | C14 | H13 | 121.4° | 121.5° |
| C4 | C12 | C14 | C15 | 155.2° | 66.0° |
| C4 | C12 | C14 | H1 | 83.9° | 54.0° |
| C4 | C12 | C14 | H2 | 34.3° | 174.0° |
| N10 | C9 | N8 | C12 | 170.4° | 180.0° |
| N10 | C9 | N8 | H5 | 180.0° | 180.0° |
| C9 | N10 | C11 | H4 | 179.9° | 180.0° |
| N8 | C12 | C14 | H13 | 122.4° | 121.4° |
| N8 | C12 | C14 | C15 | 88.6° | 51.1° |
| N8 | C12 | C14 | H1 | 32.4° | 171.1° |
| N8 | C12 | C14 | H2 | 150.5° | 68.9° |
| C12 | N8 | C9 | H5 | 9.6° | 0.0° |
| C9 | N8 | C12 | C14 | 49.2° | 60.7° |
| C9 | N8 | C12 | H13 | 72.7° | 60.7° |
| C12 | C14 | C15 | H1 | 120.9° | 120.0° |
| C12 | C14 | C15 | H2 | 120.9° | 120.0° |
| C12 | C14 | C15 | O17 | 65.9° | 64.9° |
| C12 | C14 | C15 | C18 | 168.0° | 175.2° |
| C12 | C14 | H1 | H2 | 117.1° | 120.0° |
| C12 | C14 | C15 | H16 | 50.3° | 55.2° |
| C14 | C15 | O17 | C18 | 127.2° | 120.0° |
| C14 | C15 | O17 | H16 | 115.4° | 120.0° |
| C14 | C15 | C18 | H16 | 117.8° | 120.0° |
| C14 | C15 | C18 | C20 | 62.9° | 60.0° |
| C14 | C15 | C18 | C25 | 173.8° | 180.0° |
| C15 | C14 | H1 | H2 | 117.0° | 120.0° |
| C15 | C14 | C12 | H13 | 33.9° | 172.5° |
| C14 | C15 | O17 | H8 | 180.0° | 60.0° |
| C14 | C15 | C18 | H19 | 55.4° | 60.0° |
| O17 | C15 | C18 | H16 | 118.1° | 120.0° |
| O17 | C15 | C18 | C20 | 173.0° | 180.0° |
| O17 | C15 | C18 | C25 | 49.7° | 60.0° |
| O17 | C15 | C14 | H1 | 55.1° | 55.2° |
| O17 | C15 | C14 | H2 | 173.2° | 175.1° |
| O17 | C15 | C18 | H19 | 68.7° | 60.0° |
| C15 | C18 | C20 | C25 | 124.4° | 120.0° |
| C15 | C18 | C20 | H19 | 118.4° | 120.0° |
| C15 | C18 | C20 | C21 | 175.9° | 180.0° |
| C15 | C18 | C25 | H19 | 118.4° | 120.0° |
| C15 | C18 | C25 | C24 | 176.3° | 180.0° |
| C18 | C15 | C14 | H1 | 71.0° | 64.8° |
| C18 | C15 | C14 | H2 | 47.1° | 55.2° |
| C18 | C15 | O17 | H8 | 52.8° | 60.0° |
| C15 | C18 | C20 | H9 | 63.5° | 60.0° |
| C15 | C18 | C20 | H10 | 55.2° | 60.0° |
| C15 | C18 | C25 | H17 | 55.7° | 60.0° |
| C15 | C18 | C25 | H18 | 63.2° | 60.0° |
| C18 | C20 | C21 | H9 | 120.6° | 120.0° |
| C18 | C20 | C21 | H10 | 120.6° | 120.0° |
| C20 | C18 | C25 | H19 | 117.2° | 120.0° |
| C20 | C18 | C25 | C24 | 51.9° | 60.0° |
| C18 | C20 | C21 | C22 | 54.1° | 60.0° |
| C20 | C18 | C15 | H16 | 54.8° | 60.0° |
| C18 | C20 | H9 | H10 | 118.1° | 120.0° |
| C18 | C20 | C21 | H11 | 66.2° | 60.1° |
| C18 | C20 | C21 | H12 | 174.4° | 180.0° |
| C20 | C18 | C25 | H17 | 68.7° | 60.0° |
| C20 | C18 | C25 | H18 | 172.4° | 180.0° |
| C21 | C20 | C18 | C25 | 51.4° | 60.0° |
| C20 | C21 | C22 | H11 | 120.3° | 120.0° |
| C20 | C21 | C22 | H12 | 120.2° | 120.0° |
| C20 | C21 | C22 | C24 | 55.3° | 60.0° |
| C20 | C21 | C22 | O26 | 177.6° | 180.0° |
| C21 | C20 | C18 | H19 | 65.8° | 60.0° |
| C21 | C20 | H9 | H10 | 118.0° | 120.0° |
| C20 | C21 | H11 | H12 | 119.2° | 119.9° |
| C20 | C21 | C22 | H23 | 63.2° | 59.9° |
| C18 | C25 | C24 | H17 | 120.6° | 120.0° |
| C18 | C25 | C24 | H18 | 120.5° | 120.0° |
| C18 | C25 | C24 | C22 | 55.3° | 60.0° |
| C25 | C18 | C15 | H16 | 68.4° | 60.0° |
| C25 | C18 | C20 | H9 | 172.0° | 180.0° |
| C25 | C18 | C20 | H10 | 69.2° | 60.0° |
| C18 | C25 | C24 | H14 | 175.6° | 60.0° |
| C18 | C25 | C24 | H15 | 65.0° | 180.0° |
| C18 | C25 | H17 | H18 | 118.3° | 120.0° |
| C25 | C24 | C22 | C21 | 56.1° | 60.0° |
| C25 | C24 | C22 | H14 | 120.3° | 120.0° |
| C25 | C24 | C22 | H15 | 120.3° | 120.0° |
| C25 | C24 | C22 | O26 | 178.3° | 180.0° |
| C24 | C25 | C18 | H19 | 65.3° | 60.0° |
| C25 | C24 | C22 | H23 | 62.4° | 60.0° |
| C25 | C24 | H14 | H15 | 119.1° | 120.0° |
| C24 | C25 | H17 | H18 | 118.3° | 120.0° |
| C21 | C22 | C24 | O26 | 122.3° | 120.0° |
| C21 | C22 | C24 | H23 | 118.5° | 119.9° |
| C21 | C22 | O26 | H23 | 118.6° | 120.0° |
| C22 | C21 | C20 | H9 | 174.7° | 180.0° |
| C22 | C21 | C20 | H10 | 66.5° | 60.0° |
| C22 | C21 | H11 | H12 | 119.1° | 120.0° |
| C21 | C22 | C24 | H14 | 176.4° | 60.0° |
| C21 | C22 | C24 | H15 | 64.2° | 180.0° |
| C21 | C22 | O26 | H20 | 180.0° | 180.0° |
| C24 | C22 | O26 | H23 | 118.6° | 120.0° |
| C24 | C22 | C21 | H11 | 65.0° | 60.0° |
| C24 | C22 | C21 | H12 | 175.5° | 180.0° |
| C22 | C24 | H14 | H15 | 119.1° | 119.9° |
| C22 | C24 | C25 | H17 | 65.2° | 60.0° |
| C22 | C24 | C25 | H18 | 175.9° | 180.0° |
| C24 | C22 | O26 | H20 | 57.2° | 60.0° |
| O26 | C22 | C21 | H11 | 57.3° | 60.0° |
| O26 | C22 | C21 | H12 | 62.1° | 60.0° |
| O26 | C22 | C24 | H14 | 61.4° | 60.0° |
| O26 | C22 | C24 | H15 | 58.0° | 60.0° |
| H1 | C14 | C12 | H13 | 154.8° | 67.4° |
| H1 | C14 | C15 | H16 | 171.2° | 175.2° |
| H2 | C14 | C12 | H13 | 87.0° | 52.5° |
| H2 | C14 | C15 | H16 | 70.7° | 64.9° |
| H3 | C6 | C1 | H6 | 1.9° | 0.0° |
| H6 | C1 | C2 | H7 | 0.6° | 0.2° |
| H16 | C15 | O17 | H8 | 64.6° | 180.0° |
| H16 | C15 | C18 | H19 | 173.2° | 180.0° |
| H19 | C18 | C20 | H9 | 54.9° | 60.0° |
| H19 | C18 | C20 | H10 | 173.6° | 180.0° |
| H19 | C18 | C25 | H17 | 174.1° | 180.0° |
| H19 | C18 | C25 | H18 | 55.2° | 60.0° |
| H9 | C20 | C21 | H11 | 54.5° | 59.9° |
| H9 | C20 | C21 | H12 | 65.0° | 60.0° |
| H10 | C20 | C21 | H11 | 173.2° | 179.9° |
| H10 | C20 | C21 | H12 | 53.7° | 60.0° |
| H11 | C21 | C22 | H23 | 176.5° | 180.0° |
| H12 | C21 | C22 | H23 | 57.1° | 60.1° |
| H23 | C22 | C24 | H14 | 57.9° | 180.0° |
| H23 | C22 | C24 | H15 | 177.3° | 60.1° |
| H23 | C22 | O26 | H20 | 61.4° | 60.0° |
| H14 | C24 | C25 | H17 | 55.0° | 180.0° |
| H14 | C24 | C25 | H18 | 63.9° | 60.0° |
| H15 | C24 | C25 | H17 | 174.5° | 60.0° |
| H15 | C24 | C25 | H18 | 55.6° | 60.0° |
