LOJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C2 | sing | 1.74Å | 1.76Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O1 | C11 | sing | 1.43Å | 1.42Å | |
| O1 | C14 | sing | 1.36Å | 1.40Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C15 | sing | 1.51Å | 1.50Å | |
| C6 | CL1 | sing | 1.73Å | 1.73Å | |
| C11 | C15 | sing | 1.52Å | 1.59Å | |
| C10 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C15 | C12 | sing | 1.53Å | 1.56Å | |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.47Å | 1.48Å | |
| C13 | N1 | sing | 1.41Å | 1.44Å | |
| C13 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| N1 | C17 | sing | 1.47Å | 1.50Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C16 | sing | 1.47Å | 1.42Å | |
| O2 | C16 | doub | 1.21Å | 1.16Å | |
| C16 | O3 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | sing | 1.54Å | 1.54Å | |
| C18 | C21 | sing | 1.54Å | 1.52Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C19 | C20 | sing | 1.54Å | 1.52Å | |
| C21 | C20 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C2 | C3 | 113.7° | 120.0° |
| CL2 | C2 | C1 | 124.7° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.0° |
| C3 | C2 | C1 | 121.4° | 120.0° |
| C2 | C3 | H2 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C3 | C4 | H21 | 119.5° | 120.0° |
| C2 | C1 | C6 | 119.1° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C4 | C5 | C6 | 117.4° | 120.1° |
| C4 | C5 | C15 | 118.1° | 120.0° |
| C5 | C4 | H21 | 119.5° | 120.0° |
| C1 | C6 | C5 | 121.8° | 119.9° |
| C1 | C6 | CL1 | 113.9° | 120.0° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C11 | O1 | C14 | 111.4° | 115.5° |
| O1 | C11 | C15 | 109.6° | 110.6° |
| O1 | C11 | H6 | 109.4° | 109.7° |
| O1 | C11 | H7 | 109.5° | 108.8° |
| O1 | C14 | C10 | 113.9° | 119.8° |
| O1 | C14 | C13 | 125.4° | 120.0° |
| C6 | C5 | C15 | 124.4° | 119.9° |
| C5 | C6 | CL1 | 124.2° | 120.1° |
| C5 | C15 | C11 | 111.9° | 108.8° |
| C5 | C15 | C12 | 109.8° | 108.9° |
| C5 | C15 | H10 | 106.4° | 108.7° |
| C11 | C15 | C12 | 116.6° | 112.7° |
| C15 | C11 | H6 | 109.4° | 109.2° |
| C15 | C11 | H7 | 109.4° | 109.3° |
| C11 | C15 | H10 | 105.5° | 108.7° |
| C14 | C10 | C9 | 122.1° | 119.9° |
| C10 | C14 | C13 | 120.6° | 120.2° |
| C14 | C10 | H5 | 118.9° | 120.0° |
| C10 | C9 | C8 | 117.9° | 120.2° |
| C10 | C9 | H4 | 121.0° | 119.8° |
| C9 | C10 | H5 | 119.0° | 120.1° |
| C14 | C13 | N1 | 123.0° | 119.9° |
| C14 | C13 | C7 | 115.7° | 120.3° |
| C15 | C12 | N1 | 107.6° | 110.5° |
| C15 | C12 | H8 | 109.9° | 109.0° |
| C15 | C12 | H9 | 110.0° | 109.8° |
| C12 | C15 | H10 | 105.8° | 108.9° |
| C9 | C8 | C7 | 120.9° | 119.8° |
| C9 | C8 | C16 | 120.4° | 120.1° |
| C8 | C9 | H4 | 121.1° | 120.0° |
| C12 | N1 | C13 | 122.2° | 110.7° |
| C12 | N1 | C17 | 115.1° | 111.0° |
| N1 | C12 | H8 | 109.9° | 109.2° |
| N1 | C12 | H9 | 109.9° | 109.2° |
| N1 | C13 | C7 | 121.3° | 119.8° |
| C13 | N1 | C17 | 119.9° | 111.0° |
| C13 | C7 | C8 | 122.8° | 119.5° |
| C13 | C7 | H3 | 118.6° | 120.3° |
| N1 | C17 | C19 | 116.2° | 109.5° |
| N1 | C17 | H17 | 107.8° | 109.5° |
| N1 | C17 | H18 | 107.7° | 109.4° |
| C7 | C8 | C16 | 118.6° | 120.1° |
| C8 | C7 | H3 | 118.6° | 120.2° |
| C8 | C16 | O2 | 117.2° | 120.0° |
| C8 | C16 | O3 | 118.2° | 120.0° |
| O2 | C16 | O3 | 124.6° | 120.0° |
| C16 | O3 | H16 | 109.5° | 117.0° |
| C19 | C18 | C21 | 88.8° | 87.1° |
| C18 | C19 | C17 | 115.7° | 113.7° |
| C18 | C19 | C20 | 88.8° | 87.1° |
| C18 | C19 | H11 | 110.3° | 113.6° |
| C19 | C18 | H19 | 114.3° | 113.6° |
| C19 | C18 | H20 | 114.4° | 113.6° |
| C18 | C21 | C20 | 88.6° | 87.1° |
| C18 | C21 | H14 | 114.4° | 113.6° |
| C18 | C21 | H15 | 114.4° | 113.7° |
| C21 | C18 | H19 | 114.4° | 113.6° |
| C21 | C18 | H20 | 114.4° | 113.6° |
| C17 | C19 | C20 | 119.6° | 113.6° |
| C17 | C19 | H11 | 110.2° | 112.9° |
| C19 | C17 | H17 | 107.7° | 109.5° |
| C19 | C17 | H18 | 107.8° | 109.5° |
| C19 | C20 | C21 | 88.6° | 87.1° |
| C20 | C19 | H11 | 110.5° | 113.6° |
| C19 | C20 | H12 | 114.4° | 113.6° |
| C19 | C20 | H13 | 114.4° | 113.6° |
| C21 | C20 | H12 | 114.4° | 113.5° |
| C21 | C20 | H13 | 114.4° | 113.7° |
| C20 | C21 | H14 | 114.4° | 113.6° |
| C20 | C21 | H15 | 114.4° | 113.6° |
| H6 | C11 | H7 | 109.5° | 109.3° |
| H8 | C12 | H9 | 109.5° | 109.2° |
| H12 | C20 | H13 | 109.5° | 112.9° |
| H14 | C21 | H15 | 109.5° | 112.9° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C2 | C3 | C1 | 175.1° | 179.9° |
| CL2 | C2 | C3 | C4 | 174.0° | 180.0° |
| CL2 | C2 | C1 | C6 | 172.9° | 180.0° |
| CL2 | C2 | C1 | H1 | 7.1° | 0.3° |
| CL2 | C2 | C3 | H2 | 6.0° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C6 | 1.6° | 0.0° |
| C3 | C2 | C1 | H1 | 178.4° | 179.7° |
| C2 | C3 | C4 | H21 | 179.8° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C4 | C5 | H21 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C5 | C15 | 177.8° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C2 | C1 | C6 | CL1 | 176.6° | 179.7° |
| C1 | C2 | C3 | H2 | 178.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.0° |
| C4 | C5 | C6 | C15 | 178.6° | 180.0° |
| C4 | C5 | C6 | CL1 | 177.5° | 179.7° |
| C4 | C5 | C15 | C11 | 53.5° | 60.0° |
| C4 | C5 | C15 | C12 | 77.6° | 63.2° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C15 | H10 | 168.3° | 178.3° |
| C1 | C6 | C5 | CL1 | 177.2° | 179.7° |
| C1 | C6 | C5 | C15 | 178.3° | 180.0° |
| O1 | C11 | C15 | C5 | 93.5° | 174.3° |
| O1 | C11 | C15 | H6 | 120.0° | 120.8° |
| O1 | C11 | C15 | H7 | 120.0° | 119.7° |
| C11 | O1 | C14 | C10 | 127.6° | 109.7° |
| C11 | O1 | C14 | C13 | 48.2° | 68.8° |
| O1 | C11 | C15 | C12 | 34.1° | 64.8° |
| O1 | C11 | H6 | H7 | 120.0° | 119.2° |
| O1 | C11 | C15 | H10 | 151.2° | 56.1° |
| C14 | O1 | C11 | C15 | 89.1° | 84.4° |
| O1 | C14 | C10 | C13 | 176.0° | 178.4° |
| O1 | C14 | C10 | C9 | 175.3° | 178.0° |
| O1 | C14 | C13 | N1 | 6.5° | 2.5° |
| O1 | C14 | C13 | C7 | 174.6° | 178.0° |
| O1 | C14 | C10 | H5 | 4.7° | 2.3° |
| C14 | O1 | C11 | H6 | 30.9° | 36.1° |
| C14 | O1 | C11 | H7 | 150.9° | 155.6° |
| C6 | C5 | C15 | C11 | 127.9° | 120.0° |
| C6 | C5 | C15 | C12 | 100.9° | 116.8° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C6 | C5 | C15 | H10 | 13.2° | 1.7° |
| C6 | C5 | C4 | H21 | 179.2° | 180.0° |
| C15 | C5 | C6 | CL1 | 1.1° | 0.3° |
| C5 | C15 | C11 | C12 | 127.6° | 120.9° |
| C5 | C15 | C11 | H10 | 115.3° | 118.2° |
| C5 | C15 | C12 | H10 | 114.5° | 118.4° |
| C5 | C15 | C12 | N1 | 178.6° | 171.6° |
| C5 | C15 | C11 | H6 | 146.5° | 64.9° |
| C5 | C15 | C11 | H7 | 26.5° | 54.6° |
| C5 | C15 | C12 | H8 | 61.7° | 51.6° |
| C5 | C15 | C12 | H9 | 58.9° | 68.0° |
| C15 | C5 | C4 | H21 | 2.2° | 0.0° |
| CL1 | C6 | C1 | H1 | 3.4° | 0.0° |
| C11 | C15 | C12 | H10 | 116.9° | 120.8° |
| C11 | C15 | C12 | N1 | 50.0° | 67.6° |
| C15 | C11 | H6 | H7 | 119.9° | 119.5° |
| C11 | C15 | C12 | H8 | 169.7° | 172.5° |
| C11 | C15 | C12 | H9 | 69.7° | 52.9° |
| C14 | C10 | C9 | H5 | 180.0° | 179.7° |
| C14 | C10 | C9 | C8 | 0.4° | 0.0° |
| C10 | C14 | C13 | N1 | 177.9° | 179.1° |
| C10 | C14 | C13 | C7 | 0.9° | 0.4° |
| C14 | C10 | C9 | H4 | 179.5° | 180.0° |
| C9 | C10 | C14 | C13 | 0.7° | 0.4° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.3° | 0.3° |
| C10 | C9 | C8 | C16 | 176.8° | 179.7° |
| C14 | C13 | N1 | C12 | 19.6° | 70.4° |
| C14 | C13 | N1 | C7 | 178.8° | 179.6° |
| C14 | C13 | N1 | C17 | 179.7° | 165.9° |
| C14 | C13 | C7 | C8 | 0.0° | 0.1° |
| C14 | C13 | C7 | H3 | 180.0° | 179.6° |
| C13 | C14 | C10 | H5 | 179.3° | 179.3° |
| C15 | C12 | N1 | H8 | 119.7° | 119.9° |
| C15 | C12 | N1 | H9 | 119.7° | 120.8° |
| C15 | C12 | N1 | C13 | 72.8° | 85.9° |
| C15 | C12 | N1 | C17 | 126.1° | 150.3° |
| C12 | C15 | C11 | H6 | 85.9° | 56.0° |
| C12 | C15 | C11 | H7 | 154.1° | 175.5° |
| C15 | C12 | H8 | H9 | 120.9° | 119.9° |
| C9 | C8 | C7 | C13 | 1.1° | 0.3° |
| C9 | C8 | C7 | C16 | 178.2° | 180.0° |
| C9 | C8 | C16 | O2 | 31.9° | 180.0° |
| C9 | C8 | C16 | O3 | 147.6° | 0.0° |
| C9 | C8 | C7 | H3 | 178.8° | 180.0° |
| C8 | C9 | C10 | H5 | 179.5° | 179.7° |
| C12 | N1 | C13 | C17 | 160.1° | 123.8° |
| C12 | N1 | C13 | C7 | 159.2° | 110.1° |
| C12 | N1 | C17 | C19 | 88.7° | 75.3° |
| N1 | C12 | H8 | H9 | 120.9° | 119.3° |
| N1 | C12 | C15 | H10 | 66.9° | 53.2° |
| C12 | N1 | C17 | H17 | 150.3° | 164.7° |
| C12 | N1 | C17 | H18 | 32.3° | 44.6° |
| N1 | C13 | C7 | C8 | 178.9° | 179.5° |
| C13 | N1 | C17 | C19 | 72.8° | 161.1° |
| N1 | C13 | C7 | H3 | 1.1° | 0.8° |
| C13 | N1 | C12 | H8 | 167.5° | 154.2° |
| C13 | N1 | C12 | H9 | 46.9° | 34.9° |
| C13 | N1 | C17 | H17 | 48.2° | 41.1° |
| C13 | N1 | C17 | H18 | 166.2° | 78.9° |
| C7 | C13 | N1 | C17 | 0.9° | 13.7° |
| C13 | C7 | C8 | H3 | 180.0° | 179.7° |
| C13 | C7 | C8 | C16 | 177.1° | 179.7° |
| N1 | C17 | C19 | C18 | 54.9° | 87.0° |
| N1 | C17 | C19 | H17 | 121.0° | 120.0° |
| N1 | C17 | C19 | H18 | 121.0° | 119.9° |
| N1 | C17 | C19 | C20 | 159.2° | 175.5° |
| C17 | N1 | C12 | H8 | 6.4° | 30.5° |
| C17 | N1 | C12 | H9 | 114.1° | 88.9° |
| N1 | C17 | C19 | H11 | 71.0° | 44.3° |
| N1 | C17 | H17 | H18 | 116.9° | 120.0° |
| C7 | C8 | C16 | O2 | 149.9° | 0.0° |
| C7 | C8 | C16 | O3 | 30.6° | 180.0° |
| C7 | C8 | C9 | H4 | 178.6° | 179.6° |
| C8 | C16 | O2 | O3 | 179.5° | 179.9° |
| C16 | C8 | C7 | H3 | 2.9° | 0.0° |
| C16 | C8 | C9 | H4 | 3.2° | 0.4° |
| C8 | C16 | O3 | H16 | 179.5° | 180.0° |
| O2 | C16 | O3 | H16 | 0.0° | 0.0° |
| C19 | C18 | C21 | H19 | 116.3° | 114.5° |
| C19 | C18 | C21 | H20 | 116.4° | 114.6° |
| C18 | C19 | C17 | C20 | 104.3° | 97.5° |
| C18 | C19 | C17 | H11 | 125.9° | 131.3° |
| C18 | C19 | C20 | H11 | 111.2° | 114.6° |
| C19 | C18 | C21 | C20 | 17.0° | 25.4° |
| C18 | C19 | C20 | H12 | 99.2° | 139.9° |
| C18 | C19 | C20 | H13 | 133.3° | 89.2° |
| C19 | C18 | C21 | H14 | 99.2° | 89.1° |
| C19 | C18 | C21 | H15 | 133.3° | 140.0° |
| C18 | C19 | C17 | H17 | 175.9° | 33.1° |
| C18 | C19 | C17 | H18 | 66.1° | 153.1° |
| C19 | C18 | H19 | H20 | 129.8° | 131.2° |
| C21 | C18 | C19 | C17 | 105.3° | 140.0° |
| C18 | C21 | C20 | H14 | 116.3° | 114.5° |
| C18 | C21 | C20 | H15 | 116.3° | 114.6° |
| C21 | C18 | C19 | H11 | 128.8° | 89.1° |
| C18 | C21 | C20 | H12 | 99.0° | 140.0° |
| C18 | C21 | C20 | H13 | 133.5° | 89.1° |
| C18 | C21 | H14 | H15 | 129.9° | 131.3° |
| C21 | C18 | H19 | H20 | 129.8° | 131.3° |
| C17 | C19 | C20 | H11 | 129.6° | 130.8° |
| C17 | C19 | C20 | C21 | 102.1° | 140.1° |
| C17 | C19 | C20 | H12 | 141.6° | 105.5° |
| C17 | C19 | C20 | H13 | 14.2° | 25.5° |
| C19 | C17 | H17 | H18 | 116.9° | 120.0° |
| C17 | C19 | C18 | H19 | 11.0° | 25.4° |
| C17 | C19 | C18 | H20 | 138.4° | 105.5° |
| C19 | C20 | C21 | H12 | 116.3° | 114.5° |
| C19 | C20 | C21 | H13 | 116.3° | 114.6° |
| C19 | C20 | H12 | H13 | 129.9° | 131.3° |
| C19 | C20 | C21 | H14 | 99.0° | 89.1° |
| C19 | C20 | C21 | H15 | 133.5° | 140.0° |
| C20 | C19 | C17 | H17 | 79.8° | 64.5° |
| C20 | C19 | C17 | H18 | 38.3° | 55.5° |
| C20 | C19 | C18 | H19 | 133.6° | 89.1° |
| C20 | C19 | C18 | H20 | 99.0° | 140.0° |
| C21 | C20 | C19 | H11 | 128.3° | 89.1° |
| C21 | C20 | H12 | H13 | 130.0° | 131.3° |
| C20 | C21 | H14 | H15 | 130.0° | 131.3° |
| C20 | C21 | C18 | H19 | 133.3° | 89.1° |
| C20 | C21 | C18 | H20 | 99.3° | 140.0° |
| H2 | C3 | C4 | H21 | 0.2° | 0.1° |
| H4 | C9 | C10 | H5 | 0.5° | 0.3° |
| H6 | C11 | C15 | H10 | 31.2° | 176.9° |
| H7 | C11 | C15 | H10 | 88.8° | 63.6° |
| H8 | C12 | C15 | H10 | 52.8° | 66.8° |
| H9 | C12 | C15 | H10 | 173.4° | 173.6° |
| H11 | C19 | C20 | H12 | 12.0° | 25.3° |
| H11 | C19 | C20 | H13 | 115.4° | 156.3° |
| H11 | C19 | C17 | H17 | 50.0° | 164.3° |
| H11 | C19 | C17 | H18 | 168.0° | 75.6° |
| H11 | C19 | C18 | H19 | 114.8° | 156.3° |
| H11 | C19 | C18 | H20 | 12.5° | 25.4° |
| H12 | C20 | C21 | H14 | 144.7° | 25.4° |
| H12 | C20 | C21 | H15 | 17.2° | 105.4° |
| H13 | C20 | C21 | H14 | 17.2° | 156.3° |
| H13 | C20 | C21 | H15 | 110.2° | 25.5° |
| H14 | C21 | C18 | H19 | 17.1° | 156.4° |
| H14 | C21 | C18 | H20 | 144.4° | 25.5° |
| H15 | C21 | C18 | H19 | 110.4° | 25.5° |
| H15 | C21 | C18 | H20 | 17.0° | 105.4° |
