L77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.65Å | |
| O2 | S1 | doub | 1.42Å | 1.66Å | |
| S1 | N2 | sing | 1.66Å | 1.72Å | |
| S1 | C20 | sing | 1.76Å | 1.82Å | |
| F1 | C14 | sing | 1.35Å | 1.36Å | |
| N2 | C1 | sing | 1.46Å | 1.47Å | |
| N2 | C19 | sing | 1.40Å | 1.50Å | |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| C20 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C13 | doub | 1.22Å | 1.18Å | |
| C14 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C21 | sing | 1.48Å | 1.53Å | |
| C13 | N1 | sing | 1.35Å | 1.46Å | |
| C21 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C17 | sing | 1.51Å | 1.52Å | |
| F4 | C22 | sing | 1.40Å | 1.36Å | |
| C4 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.53Å | |
| C16 | N1 | sing | 1.40Å | 1.46Å | |
| C16 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.78Å | |
| C22 | F2 | sing | 1.40Å | 1.36Å | |
| C22 | F3 | sing | 1.40Å | 1.36Å | |
| C10 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | O2 | 110.9° | 123.2° |
| O3 | S1 | N2 | 112.1° | 106.4° |
| O3 | S1 | C20 | 107.2° | 106.4° |
| O2 | S1 | N2 | 109.6° | 106.4° |
| O2 | S1 | C20 | 110.6° | 106.4° |
| N2 | S1 | C20 | 106.3° | 107.2° |
| S1 | N2 | C1 | 122.4° | 125.0° |
| S1 | N2 | C19 | 120.2° | 124.9° |
| S1 | C20 | C9 | 120.5° | 120.0° |
| S1 | C20 | C12 | 119.3° | 120.0° |
| F1 | C14 | C5 | 120.1° | 120.1° |
| F1 | C14 | C21 | 119.9° | 120.1° |
| C1 | N2 | C19 | 104.7° | 110.1° |
| N2 | C1 | C2 | 105.3° | 105.2° |
| N2 | C1 | H2 | 110.5° | 110.3° |
| N2 | C1 | H3 | 110.5° | 110.4° |
| N2 | C19 | C11 | 130.3° | 129.3° |
| N2 | C19 | C17 | 110.2° | 111.6° |
| C1 | C2 | C17 | 104.5° | 104.5° |
| C2 | C1 | H2 | 110.5° | 110.3° |
| C2 | C1 | H3 | 110.5° | 110.3° |
| C1 | C2 | H4 | 110.7° | 110.4° |
| C1 | C2 | H5 | 110.7° | 110.4° |
| C9 | C20 | C12 | 120.2° | 120.0° |
| C20 | C9 | C4 | 119.1° | 120.0° |
| C20 | C9 | H15 | 120.5° | 119.9° |
| C20 | C12 | C18 | 120.4° | 120.0° |
| C20 | C12 | H12 | 119.8° | 120.0° |
| O1 | C13 | C21 | 116.4° | 120.0° |
| O1 | C13 | N1 | 121.9° | 119.9° |
| C5 | C14 | C21 | 120.0° | 119.8° |
| C14 | C5 | C3 | 119.9° | 120.2° |
| C14 | C5 | H8 | 120.1° | 119.9° |
| C14 | C21 | C13 | 120.1° | 120.2° |
| C14 | C21 | C15 | 119.9° | 119.6° |
| C5 | C3 | C6 | 120.1° | 120.4° |
| C5 | C3 | H6 | 119.9° | 119.8° |
| C3 | C5 | H8 | 120.0° | 119.9° |
| C9 | C4 | C7 | 120.9° | 120.0° |
| C9 | C4 | H7 | 119.6° | 120.0° |
| C4 | C9 | H15 | 120.4° | 120.1° |
| C11 | C19 | C17 | 119.5° | 119.1° |
| C19 | C11 | C16 | 121.5° | 120.2° |
| C19 | C11 | H11 | 119.2° | 119.9° |
| C19 | C17 | C2 | 107.8° | 108.5° |
| C19 | C17 | C10 | 119.4° | 120.6° |
| C11 | C16 | N1 | 120.4° | 120.0° |
| C11 | C16 | C8 | 118.9° | 120.1° |
| C16 | C11 | H11 | 119.2° | 119.9° |
| C12 | C18 | C7 | 119.7° | 120.0° |
| C12 | C18 | C22 | 119.5° | 120.0° |
| C18 | C12 | H12 | 119.8° | 120.0° |
| C21 | C13 | N1 | 121.7° | 120.0° |
| C13 | C21 | C15 | 119.9° | 120.2° |
| C13 | N1 | C16 | 123.3° | 120.0° |
| C13 | N1 | H1 | 118.4° | 120.0° |
| C21 | C15 | C6 | 120.3° | 119.9° |
| C21 | C15 | CL1 | 119.2° | 120.1° |
| C3 | C6 | C15 | 119.7° | 120.2° |
| C6 | C3 | H6 | 119.9° | 119.8° |
| C3 | C6 | H9 | 120.1° | 120.0° |
| C2 | C17 | C10 | 132.8° | 130.9° |
| C17 | C2 | H4 | 110.7° | 110.5° |
| C17 | C2 | H5 | 110.7° | 110.4° |
| F4 | C22 | C18 | 109.4° | 109.5° |
| F4 | C22 | F2 | 110.0° | 109.5° |
| F4 | C22 | F3 | 109.4° | 109.4° |
| C4 | C7 | C18 | 119.6° | 120.0° |
| C7 | C4 | H7 | 119.6° | 120.0° |
| C4 | C7 | H13 | 120.2° | 120.0° |
| C17 | C10 | C8 | 120.9° | 120.3° |
| C17 | C10 | H10 | 119.5° | 119.8° |
| C7 | C18 | C22 | 120.7° | 120.0° |
| C18 | C7 | H13 | 120.2° | 120.0° |
| C18 | C22 | F2 | 110.0° | 109.5° |
| C18 | C22 | F3 | 108.5° | 109.5° |
| N1 | C16 | C8 | 120.7° | 120.0° |
| C16 | N1 | H1 | 118.4° | 120.0° |
| C16 | C8 | C10 | 119.8° | 119.8° |
| C16 | C8 | H14 | 120.1° | 120.1° |
| C6 | C15 | CL1 | 120.5° | 120.1° |
| C15 | C6 | H9 | 120.1° | 119.9° |
| F2 | C22 | F3 | 109.5° | 109.5° |
| C8 | C10 | H10 | 119.6° | 119.9° |
| C10 | C8 | H14 | 120.1° | 120.1° |
| H2 | C1 | H3 | 109.5° | 110.2° |
| H4 | C2 | H5 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | O2 | N2 | 124.4° | 122.9° |
| O3 | S1 | O2 | C20 | 118.7° | 123.0° |
| O3 | S1 | N2 | C20 | 116.8° | 113.5° |
| O3 | S1 | N2 | C1 | 149.7° | 23.5° |
| O3 | S1 | N2 | C19 | 74.5° | 156.4° |
| O3 | S1 | C20 | C9 | 137.1° | 156.5° |
| O3 | S1 | C20 | C12 | 43.1° | 24.0° |
| O2 | S1 | N2 | C20 | 119.6° | 113.6° |
| O2 | S1 | N2 | C1 | 26.0° | 156.4° |
| O2 | S1 | N2 | C19 | 161.8° | 23.5° |
| O2 | S1 | C20 | C9 | 16.1° | 23.5° |
| O2 | S1 | C20 | C12 | 164.0° | 157.0° |
| S1 | N2 | C1 | C19 | 141.5° | 180.0° |
| S1 | N2 | C1 | C2 | 114.6° | 180.0° |
| N2 | S1 | C20 | C9 | 102.8° | 90.0° |
| N2 | S1 | C20 | C12 | 77.0° | 89.5° |
| S1 | N2 | C19 | C11 | 54.1° | 0.1° |
| S1 | N2 | C19 | C17 | 124.7° | 180.0° |
| S1 | N2 | C1 | H2 | 126.0° | 61.0° |
| S1 | N2 | C1 | H3 | 4.7° | 61.0° |
| C20 | S1 | N2 | C1 | 93.5° | 90.0° |
| C20 | S1 | N2 | C19 | 42.3° | 90.1° |
| S1 | C20 | C9 | C12 | 179.9° | 179.5° |
| S1 | C20 | C9 | C4 | 179.9° | 179.9° |
| S1 | C20 | C12 | C18 | 179.7° | 179.7° |
| S1 | C20 | C12 | H12 | 0.3° | 0.2° |
| S1 | C20 | C9 | H15 | 0.1° | 0.0° |
| F1 | C14 | C5 | C21 | 179.6° | 180.0° |
| F1 | C14 | C5 | C3 | 180.0° | 180.0° |
| F1 | C14 | C21 | C13 | 1.1° | 0.0° |
| F1 | C14 | C21 | C15 | 179.6° | 179.8° |
| F1 | C14 | C5 | H8 | 0.0° | 0.0° |
| N2 | C1 | C2 | H2 | 119.3° | 118.9° |
| N2 | C1 | C2 | H3 | 119.3° | 119.1° |
| C1 | N2 | C19 | C11 | 163.4° | 179.9° |
| C1 | N2 | C19 | C17 | 17.9° | 0.0° |
| N2 | C1 | C2 | C17 | 26.3° | 0.0° |
| N2 | C1 | H2 | H3 | 121.9° | 122.1° |
| N2 | C1 | C2 | H4 | 145.5° | 118.8° |
| N2 | C1 | C2 | H5 | 92.9° | 118.7° |
| C19 | N2 | C1 | C2 | 26.8° | 0.0° |
| N2 | C19 | C11 | C17 | 178.6° | 179.8° |
| N2 | C19 | C11 | C16 | 178.3° | 179.9° |
| N2 | C19 | C17 | C2 | 1.2° | 0.0° |
| N2 | C19 | C17 | C10 | 179.3° | 180.0° |
| C19 | N2 | C1 | H2 | 92.5° | 119.0° |
| C19 | N2 | C1 | H3 | 146.2° | 119.0° |
| N2 | C19 | C11 | H11 | 1.7° | 0.0° |
| C1 | C2 | C17 | C19 | 15.5° | 0.0° |
| C1 | C2 | C17 | H4 | 119.2° | 118.8° |
| C1 | C2 | C17 | H5 | 119.2° | 118.7° |
| C1 | C2 | C17 | C10 | 164.0° | 179.9° |
| C2 | C1 | H2 | H3 | 122.0° | 122.1° |
| C1 | C2 | H4 | H5 | 122.3° | 122.4° |
| C20 | C9 | C4 | H15 | 180.0° | 180.0° |
| C9 | C20 | C12 | C18 | 0.1° | 0.8° |
| C20 | C9 | C4 | C7 | 0.2° | 0.0° |
| C20 | C9 | C4 | H7 | 179.8° | 179.8° |
| C9 | C20 | C12 | H12 | 179.9° | 179.7° |
| C12 | C20 | C9 | C4 | 0.1° | 0.6° |
| C20 | C12 | C18 | H12 | 180.0° | 179.5° |
| C20 | C12 | C18 | C7 | 0.2° | 0.5° |
| C20 | C12 | C18 | C22 | 179.6° | 179.9° |
| C12 | C20 | C9 | H15 | 180.0° | 179.5° |
| O1 | C13 | C21 | C14 | 87.3° | 90.0° |
| O1 | C13 | C21 | N1 | 179.6° | 179.9° |
| O1 | C13 | C21 | C15 | 91.2° | 90.2° |
| O1 | C13 | N1 | C16 | 1.2° | 4.3° |
| O1 | C13 | N1 | H1 | 178.8° | 175.4° |
| C14 | C5 | C3 | H8 | 180.0° | 180.0° |
| C5 | C14 | C21 | C13 | 179.3° | 180.0° |
| C5 | C14 | C21 | C15 | 0.8° | 0.2° |
| C14 | C5 | C3 | C6 | 0.1° | 0.0° |
| C14 | C5 | C3 | H6 | 180.0° | 179.7° |
| C21 | C14 | C5 | C3 | 0.4° | 0.0° |
| C14 | C21 | C13 | C15 | 178.5° | 179.8° |
| C14 | C21 | C13 | N1 | 93.1° | 90.0° |
| C14 | C21 | C15 | C6 | 0.8° | 0.4° |
| C14 | C21 | C15 | CL1 | 179.6° | 180.0° |
| C21 | C14 | C5 | H8 | 179.6° | 180.0° |
| C5 | C3 | C6 | H6 | 180.0° | 179.7° |
| C5 | C3 | C6 | C15 | 0.0° | 0.2° |
| C5 | C3 | C6 | H9 | 179.9° | 179.7° |
| C9 | C4 | C7 | H7 | 180.0° | 179.8° |
| C9 | C4 | C7 | C18 | 0.1° | 0.3° |
| C9 | C4 | C7 | H13 | 179.9° | 179.7° |
| C19 | C11 | C16 | H11 | 180.0° | 180.0° |
| C11 | C19 | C17 | C2 | 180.0° | 179.9° |
| C11 | C19 | C17 | C10 | 0.4° | 0.2° |
| C19 | C11 | C16 | N1 | 179.4° | 180.0° |
| C19 | C11 | C16 | C8 | 1.1° | 0.1° |
| C17 | C19 | C11 | C16 | 0.3° | 0.1° |
| C19 | C17 | C2 | C10 | 179.5° | 179.9° |
| C19 | C17 | C10 | C8 | 0.3° | 0.1° |
| C19 | C17 | C2 | H4 | 134.7° | 118.8° |
| C19 | C17 | C2 | H5 | 103.7° | 118.7° |
| C19 | C17 | C10 | H10 | 179.7° | 179.9° |
| C17 | C19 | C11 | H11 | 179.7° | 179.9° |
| C11 | C16 | N1 | C13 | 23.5° | 144.9° |
| C11 | C16 | N1 | C8 | 178.3° | 179.9° |
| C11 | C16 | C8 | C10 | 1.2° | 0.2° |
| C11 | C16 | N1 | H1 | 156.4° | 35.4° |
| C11 | C16 | C8 | H14 | 178.8° | 180.0° |
| C12 | C18 | C22 | F4 | 35.4° | 30.0° |
| C12 | C18 | C7 | C4 | 0.0° | 0.0° |
| C12 | C18 | C7 | C22 | 179.7° | 179.4° |
| C12 | C18 | C22 | F2 | 156.3° | 90.0° |
| C12 | C18 | C22 | F3 | 83.9° | 150.0° |
| C12 | C18 | C7 | H13 | 179.9° | 180.0° |
| C21 | C13 | N1 | C16 | 179.2° | 175.7° |
| C13 | C21 | C15 | C6 | 179.3° | 179.8° |
| C13 | C21 | C15 | CL1 | 1.1° | 0.2° |
| C21 | C13 | N1 | H1 | 0.8° | 4.7° |
| N1 | C13 | C21 | C15 | 88.3° | 89.8° |
| C13 | N1 | C16 | H1 | 180.0° | 179.7° |
| C13 | N1 | C16 | C8 | 158.2° | 35.0° |
| C21 | C15 | C6 | C3 | 0.4° | 0.4° |
| C21 | C15 | C6 | CL1 | 179.6° | 179.6° |
| C21 | C15 | C6 | H9 | 179.6° | 179.5° |
| C3 | C6 | C15 | H9 | 180.0° | 179.9° |
| C3 | C6 | C15 | CL1 | 180.0° | 180.0° |
| C6 | C3 | C5 | H8 | 180.0° | 180.0° |
| C2 | C17 | C10 | C8 | 179.7° | 180.0° |
| C17 | C2 | C1 | H2 | 93.0° | 119.0° |
| C17 | C2 | C1 | H3 | 145.6° | 119.0° |
| C17 | C2 | H4 | H5 | 122.3° | 122.5° |
| C2 | C17 | C10 | H10 | 0.3° | 0.0° |
| F4 | C22 | C18 | C7 | 144.9° | 150.5° |
| F4 | C22 | C18 | F2 | 120.9° | 120.0° |
| F4 | C22 | C18 | F3 | 119.3° | 120.0° |
| F4 | C22 | F2 | F3 | 120.3° | 120.0° |
| C4 | C7 | C18 | H13 | 180.0° | 180.0° |
| C4 | C7 | C18 | C22 | 179.7° | 179.4° |
| C7 | C4 | C9 | H15 | 179.8° | 180.0° |
| C17 | C10 | C8 | C16 | 0.5° | 0.1° |
| C17 | C10 | C8 | H10 | 180.0° | 180.0° |
| C10 | C17 | C2 | H4 | 44.8° | 61.3° |
| C10 | C17 | C2 | H5 | 76.8° | 61.2° |
| C17 | C10 | C8 | H14 | 179.5° | 179.9° |
| C7 | C18 | C22 | F2 | 24.0° | 89.4° |
| C7 | C18 | C22 | F3 | 95.8° | 30.6° |
| C18 | C7 | C4 | H7 | 179.9° | 179.9° |
| C7 | C18 | C12 | H12 | 179.8° | 180.0° |
| C18 | C22 | F2 | F3 | 119.2° | 120.0° |
| C22 | C18 | C12 | H12 | 0.4° | 0.6° |
| C22 | C18 | C7 | H13 | 0.3° | 0.6° |
| N1 | C16 | C8 | C10 | 179.4° | 179.9° |
| N1 | C16 | C11 | H11 | 0.6° | 0.0° |
| N1 | C16 | C8 | H14 | 0.5° | 0.0° |
| C16 | C8 | C10 | H14 | 180.0° | 179.8° |
| C8 | C16 | N1 | H1 | 21.8° | 144.7° |
| C16 | C8 | C10 | H10 | 179.5° | 179.9° |
| C8 | C16 | C11 | H11 | 178.9° | 180.0° |
| C15 | C6 | C3 | H6 | 180.0° | 179.9° |
| CL1 | C15 | C6 | H9 | 0.0° | 0.1° |
| H2 | C1 | C2 | H4 | 26.2° | 0.1° |
| H2 | C1 | C2 | H5 | 147.8° | 122.3° |
| H3 | C1 | C2 | H4 | 95.2° | 122.1° |
| H3 | C1 | C2 | H5 | 26.4° | 0.3° |
| H6 | C3 | C5 | H8 | 0.0° | 0.3° |
| H6 | C3 | C6 | H9 | 0.0° | 0.0° |
| H7 | C4 | C7 | H13 | 0.1° | 0.1° |
| H7 | C4 | C9 | H15 | 0.2° | 0.2° |
| H10 | C10 | C8 | H14 | 0.5° | 0.1° |
