L9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL2 | C18 | sing | 1.74Å | 1.78Å | |
| C13 | C12 | doub | 1.33Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
| O3 | C23 | sing | 1.43Å | 1.40Å | |
| O3 | C17 | sing | 1.36Å | 1.40Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C11 | doub | 1.33Å | 1.40Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.37Å | Aromatic |
| S1 | C11 | sing | 1.76Å | 1.69Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N2 | sing | 1.40Å | 1.43Å | |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.46Å | 1.47Å | |
| N2 | C15 | sing | 1.35Å | 1.45Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| O2 | C15 | doub | 1.21Å | 1.19Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C9 | N1 | sing | 1.35Å | 1.46Å | |
| C9 | O1 | doub | 1.21Å | 1.18Å | |
| N1 | C8 | sing | 1.46Å | 1.45Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | CL1 | sing | 1.80Å | 1.82Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL2 | C18 | C17 | 126.0° | 120.0° |
| CL2 | C18 | C19 | 114.6° | 120.0° |
| C12 | C13 | C14 | 114.0° | 114.9° |
| C13 | C12 | S1 | 105.8° | 109.6° |
| C12 | C13 | H2 | 123.0° | 122.6° |
| C13 | C12 | H10 | 127.1° | 125.2° |
| C13 | C14 | C11 | 114.7° | 114.9° |
| C14 | C13 | H2 | 123.0° | 122.5° |
| C13 | C14 | H3 | 122.6° | 122.5° |
| C12 | S1 | C11 | 100.1° | 91.0° |
| S1 | C12 | H10 | 127.1° | 125.2° |
| C23 | O3 | C17 | 113.4° | 117.0° |
| O3 | C23 | H6 | 109.5° | 109.5° |
| O3 | C23 | H7 | 109.4° | 109.5° |
| O3 | C23 | H8 | 109.5° | 109.4° |
| O3 | C17 | C18 | 120.0° | 120.0° |
| O3 | C17 | C22 | 120.3° | 120.0° |
| C17 | C18 | C19 | 119.4° | 120.0° |
| C18 | C17 | C22 | 119.7° | 120.0° |
| C18 | C19 | C20 | 121.2° | 120.0° |
| C18 | C19 | H13 | 119.4° | 120.0° |
| C14 | C11 | S1 | 105.4° | 109.6° |
| C14 | C11 | C10 | 127.6° | 125.2° |
| C11 | C14 | H3 | 122.7° | 122.6° |
| C17 | C22 | C21 | 120.8° | 120.0° |
| C17 | C22 | H5 | 119.6° | 120.0° |
| C19 | C20 | N2 | 108.9° | 120.0° |
| C19 | C20 | C21 | 121.3° | 119.9° |
| C20 | C19 | H13 | 119.4° | 120.0° |
| S1 | C11 | C10 | 127.0° | 125.2° |
| C11 | C10 | N2 | 113.3° | 109.5° |
| C11 | C10 | C9 | 106.8° | 109.5° |
| C11 | C10 | H1 | 107.9° | 109.5° |
| C22 | C21 | C20 | 117.4° | 120.1° |
| C22 | C21 | H4 | 121.3° | 120.0° |
| C21 | C22 | H5 | 119.6° | 120.0° |
| N2 | C20 | C21 | 129.2° | 120.1° |
| C20 | N2 | C10 | 128.0° | 120.0° |
| C20 | N2 | C15 | 106.2° | 120.0° |
| C20 | C21 | H4 | 121.3° | 119.9° |
| C10 | N2 | C15 | 125.5° | 120.0° |
| N2 | C10 | C9 | 112.1° | 109.4° |
| N2 | C10 | H1 | 108.6° | 109.5° |
| N2 | C15 | O2 | 118.5° | 120.0° |
| N2 | C15 | C16 | 124.5° | 120.0° |
| C10 | C9 | N1 | 119.1° | 120.0° |
| C10 | C9 | O1 | 120.6° | 120.0° |
| C9 | C10 | H1 | 107.9° | 109.5° |
| O2 | C15 | C16 | 116.9° | 120.0° |
| C15 | C16 | CL1 | 96.6° | 109.5° |
| C15 | C16 | H11 | 112.6° | 109.5° |
| C15 | C16 | H12 | 112.6° | 109.5° |
| N1 | C9 | O1 | 120.3° | 120.0° |
| C9 | N1 | C8 | 120.9° | 120.0° |
| C9 | N1 | H22 | 119.6° | 120.0° |
| N1 | C8 | C7 | 110.2° | 109.5° |
| N1 | C8 | H20 | 109.3° | 109.5° |
| N1 | C8 | H21 | 109.3° | 109.5° |
| C8 | N1 | H22 | 119.5° | 120.0° |
| C8 | C7 | C2 | 112.8° | 109.5° |
| C8 | C7 | H18 | 108.7° | 109.5° |
| C8 | C7 | H19 | 108.6° | 109.5° |
| C7 | C8 | H20 | 109.3° | 109.4° |
| C7 | C8 | H21 | 109.3° | 109.5° |
| C7 | C2 | C1 | 120.2° | 120.0° |
| C7 | C2 | C3 | 119.9° | 120.0° |
| C2 | C7 | H18 | 108.6° | 109.4° |
| C2 | C7 | H19 | 108.7° | 109.5° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H9 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H14 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C6 | C1 | H9 | 120.1° | 120.0° |
| C1 | C6 | H17 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | H14 | 120.0° | 120.0° |
| C3 | C4 | H15 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H16 | 120.0° | 120.0° |
| C5 | C6 | H17 | 119.9° | 120.0° |
| C5 | C4 | H15 | 120.0° | 120.0° |
| C4 | C5 | H16 | 120.1° | 120.0° |
| CL1 | C16 | H11 | 112.6° | 109.5° |
| CL1 | C16 | H12 | 112.6° | 109.4° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H6 | C23 | H8 | 109.5° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.4° |
| H18 | C7 | H19 | 109.4° | 109.5° |
| H20 | C8 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL2 | C18 | C17 | O3 | 0.4° | 0.0° |
| CL2 | C18 | C17 | C19 | 179.9° | 179.9° |
| CL2 | C18 | C17 | C22 | 179.9° | 180.0° |
| CL2 | C18 | C19 | C20 | 177.6° | 179.8° |
| CL2 | C18 | C19 | H13 | 2.4° | 0.1° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | S1 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | C11 | 0.3° | 0.2° |
| C13 | C12 | S1 | C11 | 0.2° | 0.1° |
| C12 | C13 | C14 | H3 | 179.8° | 180.0° |
| C14 | C13 | C12 | S1 | 0.0° | 0.0° |
| C13 | C14 | C11 | H3 | 180.0° | 179.9° |
| C13 | C14 | C11 | S1 | 0.4° | 0.3° |
| C13 | C14 | C11 | C10 | 179.6° | 180.0° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C12 | S1 | C11 | C14 | 0.3° | 0.2° |
| C12 | S1 | C11 | C10 | 179.5° | 180.0° |
| S1 | C12 | C13 | H2 | 180.0° | 180.0° |
| C23 | O3 | C17 | C18 | 143.6° | 180.0° |
| C23 | O3 | C17 | C22 | 36.1° | 0.0° |
| O3 | C23 | H6 | H7 | 120.0° | 120.0° |
| O3 | C23 | H6 | H8 | 120.0° | 120.0° |
| O3 | C23 | H7 | H8 | 120.0° | 120.0° |
| O3 | C17 | C18 | C22 | 179.8° | 180.0° |
| O3 | C17 | C18 | C19 | 179.5° | 180.0° |
| O3 | C17 | C22 | C21 | 179.7° | 180.0° |
| O3 | C17 | C22 | H5 | 0.3° | 0.0° |
| C17 | O3 | C23 | H6 | 180.0° | 60.0° |
| C17 | O3 | C23 | H7 | 60.0° | 60.0° |
| C17 | O3 | C23 | H8 | 60.0° | 180.0° |
| C17 | C18 | C19 | C20 | 2.5° | 0.1° |
| C18 | C17 | C22 | C21 | 0.1° | 0.0° |
| C18 | C17 | C22 | H5 | 179.9° | 180.0° |
| C17 | C18 | C19 | H13 | 177.5° | 180.0° |
| C19 | C18 | C17 | C22 | 0.2° | 0.1° |
| C18 | C19 | C20 | H13 | 180.0° | 179.9° |
| C18 | C19 | C20 | N2 | 177.2° | 179.9° |
| C18 | C19 | C20 | C21 | 4.6° | 0.4° |
| C14 | C11 | S1 | C10 | 179.2° | 179.7° |
| C14 | C11 | C10 | N2 | 105.2° | 179.6° |
| C14 | C11 | C10 | C9 | 130.8° | 60.4° |
| C14 | C11 | C10 | H1 | 15.0° | 59.6° |
| C11 | C14 | C13 | H2 | 179.7° | 179.8° |
| C17 | C22 | C21 | H5 | 180.0° | 180.0° |
| C17 | C22 | C21 | C20 | 2.0° | 0.2° |
| C17 | C22 | C21 | H4 | 178.0° | 180.0° |
| C19 | C20 | C21 | C22 | 4.3° | 0.5° |
| C19 | C20 | N2 | C21 | 171.8° | 179.5° |
| C19 | C20 | N2 | C10 | 82.4° | 172.1° |
| C19 | C20 | N2 | C15 | 91.3° | 7.9° |
| C19 | C20 | C21 | H4 | 175.7° | 179.7° |
| S1 | C11 | C10 | N2 | 75.7° | 0.1° |
| S1 | C11 | C10 | C9 | 48.2° | 119.9° |
| S1 | C11 | C10 | H1 | 164.0° | 120.1° |
| S1 | C11 | C14 | H3 | 179.7° | 179.9° |
| C11 | S1 | C12 | H10 | 179.8° | 179.9° |
| C11 | C10 | N2 | C20 | 38.2° | 64.4° |
| C11 | C10 | N2 | C9 | 121.0° | 120.0° |
| C11 | C10 | N2 | H1 | 119.8° | 120.0° |
| C11 | C10 | N2 | C15 | 134.3° | 115.6° |
| C11 | C10 | C9 | H1 | 115.8° | 120.0° |
| C11 | C10 | C9 | N1 | 57.0° | 65.0° |
| C11 | C10 | C9 | O1 | 123.5° | 114.9° |
| C10 | C11 | C14 | H3 | 0.5° | 0.1° |
| C22 | C21 | C20 | N2 | 175.2° | 180.0° |
| C22 | C21 | C20 | H4 | 180.0° | 179.8° |
| C20 | N2 | C10 | C15 | 172.5° | 180.0° |
| C20 | N2 | C10 | C9 | 82.8° | 55.7° |
| C20 | N2 | C15 | O2 | 2.8° | 5.7° |
| C20 | N2 | C15 | C16 | 174.3° | 174.3° |
| C20 | N2 | C10 | H1 | 158.1° | 175.6° |
| N2 | C20 | C21 | H4 | 4.8° | 0.2° |
| N2 | C20 | C19 | H13 | 2.8° | 0.2° |
| C21 | C20 | N2 | C10 | 105.8° | 7.4° |
| C21 | C20 | N2 | C15 | 80.5° | 172.6° |
| C20 | C21 | C22 | H5 | 178.0° | 179.8° |
| C21 | C20 | C19 | H13 | 175.4° | 179.7° |
| N2 | C10 | C9 | H1 | 119.5° | 120.0° |
| C10 | N2 | C15 | O2 | 176.7° | 174.3° |
| C10 | N2 | C15 | C16 | 0.4° | 5.7° |
| N2 | C10 | C9 | N1 | 178.3° | 175.0° |
| N2 | C10 | C9 | O1 | 1.2° | 5.1° |
| C15 | N2 | C10 | C9 | 104.7° | 124.4° |
| N2 | C15 | O2 | C16 | 177.3° | 180.0° |
| N2 | C15 | C16 | CL1 | 101.7° | 174.8° |
| C15 | N2 | C10 | H1 | 14.5° | 4.4° |
| N2 | C15 | C16 | H11 | 16.1° | 65.2° |
| N2 | C15 | C16 | H12 | 140.5° | 54.8° |
| C10 | C9 | N1 | O1 | 179.5° | 179.9° |
| C10 | C9 | N1 | C8 | 179.7° | 180.0° |
| C10 | C9 | N1 | H22 | 0.3° | 0.1° |
| O2 | C15 | C16 | CL1 | 75.4° | 5.2° |
| O2 | C15 | C16 | H11 | 166.7° | 114.8° |
| O2 | C15 | C16 | H12 | 42.4° | 125.2° |
| C15 | C16 | CL1 | H11 | 117.8° | 120.0° |
| C15 | C16 | CL1 | H12 | 117.8° | 120.1° |
| C15 | C16 | H11 | H12 | 126.0° | 120.0° |
| C9 | N1 | C8 | H22 | 180.0° | 179.9° |
| C9 | N1 | C8 | C7 | 100.6° | 180.0° |
| N1 | C9 | C10 | H1 | 58.7° | 55.0° |
| C9 | N1 | C8 | H20 | 139.3° | 60.0° |
| C9 | N1 | C8 | H21 | 19.5° | 60.0° |
| O1 | C9 | N1 | C8 | 0.2° | 0.1° |
| O1 | C9 | C10 | H1 | 120.8° | 125.1° |
| O1 | C9 | N1 | H22 | 179.8° | 180.0° |
| N1 | C8 | C7 | H20 | 120.1° | 120.0° |
| N1 | C8 | C7 | H21 | 120.1° | 120.0° |
| N1 | C8 | C7 | C2 | 144.3° | 180.0° |
| N1 | C8 | C7 | H18 | 23.8° | 60.0° |
| N1 | C8 | C7 | H19 | 95.2° | 60.0° |
| N1 | C8 | H20 | H21 | 119.7° | 120.1° |
| C8 | C7 | C2 | H18 | 120.5° | 120.0° |
| C8 | C7 | C2 | H19 | 120.5° | 120.1° |
| C8 | C7 | C2 | C1 | 68.4° | 90.0° |
| C8 | C7 | C2 | C3 | 111.8° | 89.9° |
| C8 | C7 | H18 | H19 | 118.5° | 120.1° |
| C7 | C8 | H20 | H21 | 119.7° | 120.0° |
| C7 | C8 | N1 | H22 | 79.4° | 0.0° |
| C7 | C2 | C1 | C3 | 179.9° | 179.9° |
| C7 | C2 | C1 | C6 | 179.9° | 179.9° |
| C7 | C2 | C3 | C4 | 180.0° | 180.0° |
| C7 | C2 | C1 | H9 | 0.1° | 0.3° |
| C7 | C2 | C3 | H14 | 0.1° | 0.1° |
| C2 | C7 | H18 | H19 | 118.5° | 119.9° |
| C2 | C7 | C8 | H20 | 95.6° | 60.0° |
| C2 | C7 | C8 | H21 | 24.2° | 60.0° |
| C2 | C1 | C6 | H9 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H14 | 179.9° | 179.9° |
| C2 | C1 | C6 | H17 | 179.9° | 179.7° |
| C1 | C2 | C7 | H18 | 52.2° | 150.0° |
| C1 | C2 | C7 | H19 | 171.2° | 30.1° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C2 | C3 | C4 | H14 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C3 | C2 | C1 | H9 | 180.0° | 179.6° |
| C2 | C3 | C4 | H15 | 180.0° | 179.9° |
| C3 | C2 | C7 | H18 | 127.7° | 30.0° |
| C3 | C2 | C7 | H19 | 8.7° | 150.0° |
| C1 | C6 | C5 | H17 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.1° |
| C1 | C6 | C5 | H16 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H15 | 180.0° | 180.0° |
| C3 | C4 | C5 | H16 | 179.9° | 180.0° |
| C6 | C5 | C4 | H16 | 180.0° | 180.0° |
| C5 | C6 | C1 | H9 | 179.9° | 179.7° |
| C6 | C5 | C4 | H15 | 179.9° | 180.0° |
| C5 | C4 | C3 | H14 | 180.0° | 180.0° |
| C4 | C5 | C6 | H17 | 179.8° | 179.8° |
| CL1 | C16 | H11 | H12 | 126.0° | 119.9° |
| H2 | C13 | C14 | H3 | 0.2° | 0.1° |
| H2 | C13 | C12 | H10 | 0.0° | 0.0° |
| H4 | C21 | C22 | H5 | 2.0° | 0.0° |
| H6 | C23 | H7 | H8 | 120.0° | 120.0° |
| H9 | C1 | C6 | H17 | 0.1° | 0.2° |
| H14 | C3 | C4 | H15 | 0.0° | 0.0° |
| H15 | C4 | C5 | H16 | 0.1° | 0.0° |
| H16 | C5 | C6 | H17 | 0.2° | 0.2° |
| H18 | C7 | C8 | H20 | 143.9° | 180.0° |
| H18 | C7 | C8 | H21 | 96.3° | 60.0° |
| H19 | C7 | C8 | H20 | 24.9° | 60.0° |
| H19 | C7 | C8 | H21 | 144.7° | 180.0° |
| H20 | C8 | N1 | H22 | 40.7° | 119.9° |
| H21 | C8 | N1 | H22 | 160.5° | 120.0° |
