8L1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C20 | sing | 1.74Å | 1.80Å | |
| S | C26 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C24 | sing | 1.76Å | 1.73Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.34Å | 1.40Å | Aromatic |
| C24 | C19 | sing | 1.48Å | 1.49Å | |
| C24 | N5 | doub | 1.30Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | N5 | sing | 1.31Å | 1.36Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.50Å | |
| F3 | C29 | sing | 1.40Å | 1.32Å | |
| C22 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| F2 | C29 | sing | 1.40Å | 1.32Å | |
| C29 | F1 | sing | 1.40Å | 1.32Å | |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N4 | sing | 1.40Å | 1.37Å | |
| N4 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | O2 | doub | 1.22Å | 1.22Å | |
| C10 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C11 | sing | 1.47Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C1 | sing | 1.51Å | 1.50Å | |
| O1 | N1 | sing | 1.42Å | 1.39Å | |
| N1 | C7 | doub | 1.29Å | 1.33Å | |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | sing | 1.51Å | 1.32Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C20 | C21 | 118.7° | 120.0° |
| CL | C20 | C19 | 122.9° | 120.0° |
| C26 | S | C24 | 95.7° | 89.8° |
| S | C26 | C27 | 102.3° | 108.2° |
| S | C26 | H17 | 128.8° | 125.8° |
| S | C24 | C19 | 122.0° | 125.5° |
| S | C24 | N5 | 109.6° | 109.1° |
| C21 | C20 | C19 | 118.4° | 120.0° |
| C20 | C21 | C22 | 121.1° | 120.2° |
| C20 | C21 | H15 | 119.4° | 119.9° |
| C20 | C19 | C24 | 127.4° | 120.2° |
| C20 | C19 | C18 | 119.6° | 119.8° |
| C21 | C22 | C17 | 120.6° | 120.2° |
| C22 | C21 | H15 | 119.5° | 119.9° |
| C21 | C22 | H16 | 119.7° | 119.9° |
| C26 | C27 | N5 | 121.4° | 115.8° |
| C26 | C27 | C29 | 121.7° | 122.1° |
| C27 | C26 | H17 | 128.9° | 125.9° |
| C19 | C24 | N5 | 128.4° | 125.4° |
| C24 | C19 | C18 | 113.0° | 120.1° |
| C24 | N5 | C27 | 111.1° | 117.0° |
| C19 | C18 | C17 | 123.0° | 119.8° |
| C19 | C18 | H14 | 118.5° | 120.1° |
| N5 | C27 | C29 | 116.9° | 122.1° |
| C27 | C29 | F3 | 110.2° | 109.5° |
| C27 | C29 | F2 | 108.9° | 109.4° |
| C27 | C29 | F1 | 108.9° | 109.5° |
| F3 | C29 | F2 | 109.4° | 109.5° |
| F3 | C29 | F1 | 110.2° | 109.5° |
| C22 | C17 | C18 | 117.2° | 120.1° |
| C22 | C17 | N4 | 120.3° | 120.0° |
| C17 | C22 | H16 | 119.7° | 119.9° |
| F2 | C29 | F1 | 109.2° | 109.5° |
| C18 | C17 | N4 | 122.5° | 119.9° |
| C17 | C18 | H14 | 118.5° | 120.2° |
| C17 | N4 | C10 | 127.6° | 120.0° |
| C17 | N4 | H19 | 116.2° | 120.0° |
| N4 | C10 | O2 | 123.1° | 120.0° |
| N4 | C10 | N3 | 116.0° | 120.0° |
| C10 | N4 | H19 | 116.2° | 120.0° |
| O2 | C10 | N3 | 120.9° | 120.0° |
| C10 | N3 | C11 | 127.9° | 120.0° |
| C10 | N3 | H18 | 116.1° | 120.0° |
| N3 | C11 | C12 | 113.8° | 109.5° |
| N3 | C11 | C13 | 108.8° | 109.5° |
| N3 | C11 | C1 | 110.2° | 109.5° |
| C11 | N3 | H18 | 116.0° | 120.0° |
| C12 | C11 | C13 | 108.7° | 109.4° |
| C12 | C11 | C1 | 109.3° | 109.5° |
| C11 | C12 | H8 | 109.5° | 109.5° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.4° | 109.5° |
| C13 | C11 | C1 | 105.6° | 109.5° |
| C11 | C13 | H11 | 109.5° | 109.4° |
| C11 | C13 | H12 | 109.5° | 109.5° |
| C11 | C13 | H13 | 109.4° | 109.4° |
| C11 | C1 | C6 | 118.5° | 120.0° |
| C11 | C1 | C2 | 122.1° | 119.9° |
| O1 | N1 | C7 | 121.6° | 120.0° |
| N1 | O1 | H20 | 109.5° | 114.0° |
| N1 | C7 | C5 | 118.3° | 120.0° |
| N1 | C7 | C8 | 118.9° | 120.0° |
| C1 | C6 | C5 | 120.8° | 119.9° |
| C6 | C1 | C2 | 119.4° | 120.1° |
| C1 | C6 | H7 | 119.6° | 120.0° |
| C6 | C5 | C7 | 116.1° | 120.1° |
| C6 | C5 | C4 | 120.5° | 119.7° |
| C5 | C6 | H7 | 119.6° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.3° |
| C1 | C2 | H1 | 120.0° | 119.9° |
| C5 | C7 | C8 | 122.8° | 120.0° |
| C7 | C5 | C4 | 123.4° | 120.2° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.4° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| C5 | C4 | C3 | 119.0° | 119.9° |
| C5 | C4 | H6 | 120.5° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | H1 | 120.0° | 119.8° |
| C2 | C3 | H2 | 119.9° | 119.9° |
| C4 | C3 | H2 | 119.8° | 119.9° |
| C3 | C4 | H6 | 120.5° | 120.1° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.4° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H13 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C20 | C21 | C19 | 179.9° | 179.7° |
| CL | C20 | C21 | C22 | 179.8° | 180.0° |
| CL | C20 | C19 | C24 | 0.5° | 0.3° |
| CL | C20 | C19 | C18 | 179.6° | 179.7° |
| CL | C20 | C21 | H15 | 0.2° | 0.4° |
| S | C26 | C27 | H17 | 180.0° | 179.8° |
| C26 | S | C24 | C19 | 179.2° | 180.0° |
| C26 | S | C24 | N5 | 0.8° | 0.3° |
| S | C26 | C27 | N5 | 0.2° | 0.1° |
| S | C26 | C27 | C29 | 180.0° | 179.8° |
| S | C24 | C19 | C20 | 31.1° | 179.7° |
| C24 | S | C26 | C27 | 0.5° | 0.2° |
| S | C24 | C19 | N5 | 178.1° | 179.7° |
| S | C24 | C19 | C18 | 149.7° | 0.3° |
| S | C24 | N5 | C27 | 0.7° | 0.3° |
| C24 | S | C26 | H17 | 179.5° | 179.9° |
| C20 | C21 | C22 | H15 | 180.0° | 179.7° |
| C21 | C20 | C19 | C24 | 179.4° | 179.9° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C21 | C22 | C17 | 0.1° | 0.5° |
| C20 | C21 | C22 | H16 | 179.9° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.3° |
| C20 | C19 | C24 | C18 | 179.2° | 179.9° |
| C20 | C19 | C24 | N5 | 150.8° | 0.1° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C20 | C19 | C18 | H14 | 179.7° | 180.0° |
| C19 | C20 | C21 | H15 | 179.9° | 180.0° |
| C21 | C22 | C17 | H16 | 180.0° | 179.5° |
| C21 | C22 | C17 | C18 | 0.0° | 0.5° |
| C21 | C22 | C17 | N4 | 180.0° | 179.8° |
| C26 | C27 | N5 | C24 | 0.3° | 0.1° |
| C26 | C27 | N5 | C29 | 179.8° | 180.0° |
| C26 | C27 | C29 | F3 | 14.3° | 30.0° |
| C26 | C27 | C29 | F2 | 134.2° | 150.0° |
| C26 | C27 | C29 | F1 | 106.7° | 90.0° |
| C19 | C24 | N5 | C27 | 179.0° | 180.0° |
| C24 | C19 | C18 | C17 | 179.6° | 180.0° |
| C24 | C19 | C18 | H14 | 0.4° | 0.1° |
| N5 | C24 | C19 | C18 | 28.4° | 180.0° |
| C24 | N5 | C27 | C29 | 179.4° | 179.9° |
| C19 | C18 | C17 | C22 | 0.2° | 0.2° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | N4 | 179.8° | 180.0° |
| N5 | C27 | C29 | F3 | 165.5° | 150.0° |
| N5 | C27 | C29 | F2 | 45.6° | 30.0° |
| N5 | C27 | C29 | F1 | 73.5° | 90.0° |
| N5 | C27 | C26 | H17 | 179.8° | 180.0° |
| C27 | C29 | F3 | F2 | 119.6° | 120.0° |
| C27 | C29 | F3 | F1 | 120.3° | 120.0° |
| C27 | C29 | F2 | F1 | 118.8° | 120.0° |
| C29 | C27 | C26 | H17 | 0.0° | 0.0° |
| F3 | C29 | F2 | F1 | 120.7° | 120.0° |
| C22 | C17 | C18 | N4 | 180.0° | 179.8° |
| C22 | C17 | N4 | C10 | 179.9° | 146.9° |
| C22 | C17 | C18 | H14 | 179.8° | 179.8° |
| C17 | C22 | C21 | H15 | 179.9° | 179.8° |
| C22 | C17 | N4 | H19 | 0.1° | 33.1° |
| C18 | C17 | N4 | C10 | 0.1° | 33.3° |
| C18 | C17 | C22 | H16 | 180.0° | 180.0° |
| C18 | C17 | N4 | H19 | 179.9° | 146.7° |
| C17 | N4 | C10 | H19 | 180.0° | 180.0° |
| C17 | N4 | C10 | O2 | 0.3° | 5.2° |
| C17 | N4 | C10 | N3 | 179.9° | 174.8° |
| N4 | C17 | C18 | H14 | 0.2° | 0.0° |
| N4 | C17 | C22 | H16 | 0.0° | 0.2° |
| N4 | C10 | O2 | N3 | 179.9° | 180.0° |
| N4 | C10 | N3 | C11 | 179.6° | 180.0° |
| N4 | C10 | N3 | H18 | 0.4° | 0.1° |
| O2 | C10 | N3 | C11 | 0.5° | 0.0° |
| O2 | C10 | N3 | H18 | 179.5° | 180.0° |
| O2 | C10 | N4 | H19 | 179.8° | 174.8° |
| C10 | N3 | C11 | H18 | 180.0° | 180.0° |
| C10 | N3 | C11 | C12 | 44.4° | 58.8° |
| C10 | N3 | C11 | C13 | 165.8° | 61.2° |
| C10 | N3 | C11 | C1 | 78.8° | 178.8° |
| N3 | C10 | N4 | H19 | 0.1° | 5.2° |
| N3 | C11 | C12 | C13 | 121.5° | 120.0° |
| N3 | C11 | C12 | C1 | 123.7° | 120.0° |
| N3 | C11 | C13 | C1 | 118.4° | 120.0° |
| N3 | C11 | C1 | C6 | 31.5° | 155.0° |
| N3 | C11 | C1 | C2 | 150.0° | 24.6° |
| N3 | C11 | C12 | H8 | 180.0° | 60.0° |
| N3 | C11 | C12 | H9 | 60.0° | 60.0° |
| N3 | C11 | C12 | H10 | 60.0° | 180.0° |
| N3 | C11 | C13 | H11 | 180.0° | 60.0° |
| N3 | C11 | C13 | H12 | 60.0° | 60.0° |
| N3 | C11 | C13 | H13 | 60.0° | 180.0° |
| C12 | C11 | C13 | C1 | 117.2° | 120.0° |
| C12 | C11 | C1 | C6 | 157.4° | 85.0° |
| C12 | C11 | C1 | C2 | 24.1° | 95.4° |
| C11 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C12 | H8 | H10 | 120.0° | 120.0° |
| C11 | C12 | H9 | H10 | 119.9° | 120.0° |
| C12 | C11 | C13 | H11 | 55.5° | 180.0° |
| C12 | C11 | C13 | H12 | 64.5° | 60.0° |
| C12 | C11 | C13 | H13 | 175.5° | 60.1° |
| C12 | C11 | N3 | H18 | 135.6° | 121.2° |
| C13 | C11 | C1 | C6 | 85.9° | 35.0° |
| C13 | C11 | C1 | C2 | 92.6° | 144.7° |
| C13 | C11 | C12 | H8 | 58.5° | 60.0° |
| C13 | C11 | C12 | H9 | 178.5° | 180.0° |
| C13 | C11 | C12 | H10 | 61.5° | 60.0° |
| C11 | C13 | H11 | H12 | 120.0° | 120.0° |
| C11 | C13 | H11 | H13 | 120.0° | 119.9° |
| C11 | C13 | H12 | H13 | 120.0° | 120.0° |
| C13 | C11 | N3 | H18 | 14.2° | 118.8° |
| C11 | C1 | C6 | C2 | 178.5° | 179.7° |
| C11 | C1 | C6 | C5 | 179.5° | 179.8° |
| C11 | C1 | C2 | C3 | 179.4° | 179.8° |
| C11 | C1 | C2 | H1 | 0.6° | 0.3° |
| C11 | C1 | C6 | H7 | 0.5° | 0.3° |
| C1 | C11 | C12 | H8 | 56.3° | 180.0° |
| C1 | C11 | C12 | H9 | 63.7° | 60.0° |
| C1 | C11 | C12 | H10 | 176.3° | 60.0° |
| C1 | C11 | C13 | H11 | 61.6° | 60.0° |
| C1 | C11 | C13 | H12 | 178.4° | 180.0° |
| C1 | C11 | C13 | H13 | 58.4° | 59.9° |
| C1 | C11 | N3 | H18 | 101.2° | 1.2° |
| O1 | N1 | C7 | C5 | 179.7° | 180.0° |
| O1 | N1 | C7 | C8 | 0.0° | 0.0° |
| N1 | C7 | C5 | C6 | 8.5° | 0.0° |
| N1 | C7 | C5 | C8 | 179.7° | 180.0° |
| N1 | C7 | C5 | C4 | 171.4° | 180.0° |
| N1 | C7 | C8 | H3 | 180.0° | 90.0° |
| N1 | C7 | C8 | H4 | 60.0° | 30.0° |
| N1 | C7 | C8 | H5 | 60.0° | 150.0° |
| C7 | N1 | O1 | H20 | 180.0° | 180.0° |
| C1 | C6 | C5 | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | C7 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C6 | C1 | C2 | C3 | 0.9° | 0.1° |
| C6 | C1 | C2 | H1 | 179.1° | 180.0° |
| C5 | C6 | C1 | C2 | 0.9° | 0.1° |
| C6 | C5 | C7 | C4 | 179.9° | 179.9° |
| C6 | C5 | C7 | C8 | 171.3° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.1° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C2 | C1 | C6 | H7 | 179.1° | 180.0° |
| C7 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | C7 | C8 | H3 | 0.3° | 90.0° |
| C5 | C7 | C8 | H4 | 120.3° | 150.0° |
| C5 | C7 | C8 | H5 | 119.7° | 30.0° |
| C7 | C5 | C4 | H6 | 0.0° | 0.1° |
| C7 | C5 | C6 | H7 | 0.5° | 0.0° |
| C8 | C7 | C5 | C4 | 8.8° | 0.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H7 | 179.4° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H2 | C3 | C4 | H6 | 0.1° | 0.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H8 | C12 | H9 | H10 | 120.0° | 119.9° |
| H11 | C13 | H12 | H13 | 120.0° | 120.0° |
| H15 | C21 | C22 | H16 | 0.1° | 0.3° |
