O56
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C12 | sing | 1.40Å | 1.37Å | |
| F1 | C12 | sing | 1.40Å | 1.36Å | |
| C12 | F3 | sing | 1.40Å | 1.37Å | |
| C12 | C11 | sing | 1.51Å | 1.53Å | |
| O1 | C8 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.48Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N | sing | 1.47Å | 1.53Å | |
| C11 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.59Å | |
| C8 | C5 | sing | 1.53Å | 1.49Å | |
| C9 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.77Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C4 | sing | 1.47Å | 1.49Å | |
| N | C3 | sing | 1.35Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.58Å | |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | O2 | doub | 1.21Å | 1.21Å | |
| C1 | S | sing | 1.81Å | 1.83Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| S | S1 | sing | 2.05Å | 32.57Å | |
| S1 | C17 | sing | 1.81Å | 0.00Å | |
| C17 | C18 | sing | 1.53Å | 0.00Å | |
| C18 | N1 | sing | 1.47Å | 0.00Å | |
| N1 | C19 | sing | 1.47Å | 0.00Å | |
| N1 | C20 | sing | 1.47Å | 0.00Å | |
| C17 | H5 | sing | 1.09Å | 0.00Å | |
| C17 | H18 | sing | 1.09Å | 0.00Å | |
| C18 | H19 | sing | 1.09Å | 0.00Å | |
| C18 | H20 | sing | 1.09Å | 0.00Å | |
| C19 | H21 | sing | 1.09Å | 0.00Å | |
| C19 | H22 | sing | 1.09Å | 0.00Å | |
| C19 | H23 | sing | 1.09Å | 0.00Å | |
| C20 | H24 | sing | 1.09Å | 0.00Å | |
| C20 | H25 | sing | 1.09Å | 0.00Å | |
| C20 | H26 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C12 | F1 | 108.8° | 109.5° |
| F2 | C12 | F3 | 110.7° | 109.4° |
| F2 | C12 | C11 | 110.0° | 109.5° |
| F1 | C12 | F3 | 108.0° | 109.4° |
| F1 | C12 | C11 | 109.8° | 109.5° |
| F3 | C12 | C11 | 109.5° | 109.4° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C12 | C11 | C13 | 120.5° | 120.0° |
| O1 | C8 | C7 | 81.0° | 109.5° |
| O1 | C8 | C9 | 90.9° | 109.5° |
| O1 | C8 | C5 | 90.9° | 109.4° |
| C8 | O1 | H10 | 109.5° | 114.0° |
| C6 | C7 | C8 | 113.6° | 109.3° |
| C7 | C6 | N | 118.0° | 108.7° |
| C7 | C6 | H7 | 107.3° | 109.5° |
| C7 | C6 | H6 | 107.3° | 109.7° |
| C6 | C7 | H9 | 108.4° | 109.5° |
| C6 | C7 | H8 | 108.4° | 109.5° |
| C7 | C8 | C9 | 127.3° | 109.5° |
| C7 | C8 | C5 | 122.2° | 109.5° |
| C8 | C7 | H9 | 108.4° | 109.5° |
| C8 | C7 | H8 | 108.4° | 109.5° |
| C11 | C10 | C9 | 119.8° | 120.1° |
| C10 | C11 | C13 | 118.9° | 120.0° |
| C11 | C10 | H17 | 120.1° | 120.0° |
| C10 | C9 | C8 | 126.1° | 120.0° |
| C10 | C9 | C15 | 120.1° | 120.0° |
| C9 | C10 | H17 | 120.1° | 120.0° |
| C6 | N | C4 | 114.4° | 118.8° |
| C6 | N | C3 | 124.6° | 120.6° |
| N | C6 | H7 | 107.3° | 109.6° |
| N | C6 | H6 | 107.3° | 109.6° |
| C11 | C13 | CL | 120.9° | 120.0° |
| C11 | C13 | C14 | 120.9° | 120.0° |
| C9 | C8 | C5 | 109.8° | 109.4° |
| C8 | C9 | C15 | 113.7° | 120.0° |
| C8 | C5 | C4 | 113.7° | 109.3° |
| C8 | C5 | H11 | 108.4° | 109.5° |
| C8 | C5 | H12 | 108.4° | 109.5° |
| C9 | C15 | C14 | 120.5° | 120.0° |
| C9 | C15 | H15 | 119.7° | 120.0° |
| CL | C13 | C14 | 118.2° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C13 | C14 | H16 | 120.1° | 120.0° |
| C4 | N | C3 | 120.9° | 120.7° |
| N | C4 | C5 | 116.6° | 108.8° |
| N | C4 | H13 | 107.7° | 109.5° |
| N | C4 | H14 | 107.6° | 109.6° |
| N | C3 | C2 | 115.7° | 120.0° |
| N | C3 | O2 | 123.9° | 120.0° |
| C4 | C5 | H11 | 108.4° | 109.5° |
| C4 | C5 | H12 | 108.4° | 109.6° |
| C5 | C4 | H13 | 107.7° | 109.4° |
| C5 | C4 | H14 | 107.6° | 109.9° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C2 | C3 | O2 | 120.5° | 120.0° |
| C3 | C2 | H1 | 109.2° | 109.4° |
| C3 | C2 | H2 | 109.3° | 109.5° |
| C2 | C1 | S | 106.7° | 109.5° |
| C1 | C2 | H1 | 109.3° | 109.4° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| C2 | C1 | H3 | 110.2° | 109.5° |
| C2 | C1 | H4 | 110.2° | 109.5° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | H16 | 120.1° | 120.0° |
| S | C1 | H3 | 110.2° | 109.5° |
| S | C1 | H4 | 110.2° | 109.4° |
| C1 | S | S1 | 74.8° | 103.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H7 | C6 | H6 | 109.4° | 109.6° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.6° |
| H13 | C4 | H14 | 109.5° | 109.7° |
| S | S1 | C17 | 90.0° | 103.0° |
| S1 | C17 | C18 | 90.0° | 109.4° |
| S1 | C17 | H5 | 90.0° | 109.5° |
| S1 | C17 | H18 | 90.0° | 109.5° |
| C17 | C18 | N1 | 90.0° | 109.5° |
| C18 | C17 | H5 | 90.0° | 109.5° |
| C18 | C17 | H18 | 90.0° | 109.4° |
| C17 | C18 | H19 | 90.0° | 109.5° |
| C17 | C18 | H20 | 90.0° | 109.5° |
| C18 | N1 | C19 | 90.0° | 111.0° |
| C18 | N1 | C20 | 90.0° | 111.0° |
| N1 | C18 | H19 | 90.0° | 109.4° |
| N1 | C18 | H20 | 90.0° | 109.5° |
| C19 | N1 | C20 | 90.0° | 111.0° |
| N1 | C19 | H21 | 90.0° | 109.5° |
| N1 | C19 | H22 | 90.0° | 109.5° |
| N1 | C19 | H23 | 90.0° | 109.5° |
| N1 | C20 | H24 | 90.0° | 109.5° |
| N1 | C20 | H25 | 90.0° | 109.5° |
| N1 | C20 | H26 | 90.0° | 109.4° |
| H5 | C17 | H18 | 90.0° | 109.5° |
| H19 | C18 | H20 | 90.0° | 109.5° |
| H21 | C19 | H22 | 90.0° | 109.5° |
| H21 | C19 | H23 | 90.0° | 109.5° |
| H22 | C19 | H23 | 90.0° | 109.4° |
| H24 | C20 | H25 | 90.0° | 109.5° |
| H24 | C20 | H26 | 90.0° | 109.4° |
| H25 | C20 | H26 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C12 | F1 | F3 | 120.3° | 120.0° |
| F2 | C12 | F1 | C11 | 120.4° | 120.1° |
| F2 | C12 | F3 | C11 | 121.5° | 120.0° |
| F2 | C12 | C11 | C10 | 16.9° | 119.7° |
| F2 | C12 | C11 | C13 | 163.7° | 60.0° |
| F1 | C12 | F3 | C11 | 119.5° | 120.0° |
| F1 | C12 | C11 | C10 | 136.5° | 120.2° |
| F1 | C12 | C11 | C13 | 44.1° | 60.1° |
| F3 | C12 | C11 | C10 | 105.0° | 0.3° |
| F3 | C12 | C11 | C13 | 74.3° | 180.0° |
| C12 | C11 | C10 | C13 | 179.4° | 179.7° |
| C12 | C11 | C10 | C9 | 179.4° | 179.7° |
| C12 | C11 | C13 | CL | 0.3° | 0.0° |
| C12 | C11 | C13 | C14 | 179.5° | 180.0° |
| C12 | C11 | C10 | H17 | 0.6° | 0.3° |
| O1 | C8 | C7 | C6 | 120.4° | 58.6° |
| O1 | C8 | C7 | C9 | 84.2° | 120.0° |
| O1 | C8 | C7 | C5 | 85.3° | 120.0° |
| O1 | C8 | C9 | C10 | 2.5° | 30.3° |
| O1 | C8 | C9 | C5 | 91.3° | 119.9° |
| O1 | C8 | C9 | C15 | 178.5° | 150.0° |
| O1 | C8 | C5 | C4 | 86.1° | 58.6° |
| O1 | C8 | C7 | H9 | 0.2° | 61.4° |
| O1 | C8 | C7 | H8 | 119.0° | 178.6° |
| O1 | C8 | C5 | H11 | 34.5° | 61.3° |
| O1 | C8 | C5 | H12 | 153.2° | 178.6° |
| C6 | C7 | C8 | H9 | 120.6° | 120.0° |
| C6 | C7 | C8 | H8 | 120.6° | 120.0° |
| C7 | C6 | N | H7 | 121.2° | 119.7° |
| C7 | C6 | N | H6 | 121.2° | 119.9° |
| C6 | C7 | C8 | C9 | 155.4° | 178.7° |
| C6 | C7 | C8 | C5 | 35.1° | 61.4° |
| C7 | C6 | N | C4 | 15.1° | 53.6° |
| C7 | C6 | N | C3 | 166.0° | 126.2° |
| C7 | C6 | H7 | H6 | 116.1° | 120.4° |
| C6 | C7 | H9 | H8 | 118.1° | 120.1° |
| C7 | C8 | C9 | C10 | 81.8° | 150.3° |
| C8 | C7 | C6 | N | 23.2° | 54.6° |
| C7 | C8 | C9 | C5 | 170.6° | 120.1° |
| C7 | C8 | C9 | C15 | 102.2° | 30.0° |
| C7 | C8 | C5 | C4 | 6.2° | 61.4° |
| C8 | C7 | C6 | H7 | 98.0° | 65.1° |
| C8 | C7 | C6 | H6 | 144.5° | 174.5° |
| C8 | C7 | H9 | H8 | 118.1° | 120.0° |
| C7 | C8 | O1 | H10 | 180.0° | 180.0° |
| C7 | C8 | C5 | H11 | 114.4° | 178.7° |
| C7 | C8 | C5 | H12 | 126.9° | 58.6° |
| C11 | C10 | C9 | H17 | 180.0° | 179.4° |
| C11 | C10 | C9 | C8 | 177.9° | 179.6° |
| C11 | C10 | C9 | C15 | 2.1° | 0.6° |
| C10 | C11 | C13 | CL | 179.7° | 179.7° |
| C10 | C11 | C13 | C14 | 0.1° | 0.4° |
| C9 | C10 | C11 | C13 | 1.2° | 0.6° |
| C10 | C9 | C8 | C15 | 176.0° | 179.8° |
| C10 | C9 | C8 | C5 | 88.8° | 89.7° |
| C10 | C9 | C15 | C14 | 1.8° | 0.3° |
| C10 | C9 | C15 | H15 | 178.2° | 179.7° |
| C6 | N | C4 | C3 | 178.9° | 179.8° |
| C6 | N | C4 | C5 | 45.9° | 53.7° |
| C6 | N | C3 | C2 | 0.4° | 0.0° |
| C6 | N | C3 | O2 | 179.1° | 179.8° |
| N | C6 | H7 | H6 | 116.1° | 120.4° |
| N | C6 | C7 | H9 | 97.4° | 174.6° |
| N | C6 | C7 | H8 | 143.8° | 65.3° |
| C6 | N | C4 | H13 | 166.9° | 173.2° |
| C6 | N | C4 | H14 | 75.1° | 66.4° |
| C11 | C13 | CL | C14 | 179.8° | 180.0° |
| C11 | C13 | C14 | C15 | 0.2° | 0.1° |
| C11 | C13 | C14 | H16 | 179.8° | 180.0° |
| C13 | C11 | C10 | H17 | 178.8° | 180.0° |
| C9 | C8 | C5 | C4 | 177.4° | 178.6° |
| C8 | C9 | C15 | C14 | 178.1° | 179.9° |
| C9 | C8 | C7 | H9 | 84.0° | 58.6° |
| C9 | C8 | C7 | H8 | 34.8° | 61.4° |
| C9 | C8 | O1 | H10 | 52.3° | 60.0° |
| C9 | C8 | C5 | H11 | 56.8° | 58.7° |
| C9 | C8 | C5 | H12 | 62.0° | 61.4° |
| C8 | C9 | C15 | H15 | 1.9° | 0.1° |
| C8 | C9 | C10 | H17 | 2.1° | 0.2° |
| C5 | C8 | C9 | C15 | 87.3° | 90.1° |
| C8 | C5 | C4 | N | 35.5° | 54.7° |
| C8 | C5 | C4 | H11 | 120.6° | 119.9° |
| C8 | C5 | C4 | H12 | 120.6° | 120.0° |
| C5 | C8 | C7 | H9 | 85.5° | 178.6° |
| C5 | C8 | C7 | H8 | 155.7° | 58.6° |
| C5 | C8 | O1 | H10 | 57.5° | 60.0° |
| C8 | C5 | H11 | H12 | 118.1° | 120.1° |
| C8 | C5 | C4 | H13 | 156.6° | 174.3° |
| C8 | C5 | C4 | H14 | 85.5° | 65.3° |
| C9 | C15 | C14 | C13 | 0.7° | 0.0° |
| C9 | C15 | C14 | H15 | 180.0° | 180.0° |
| C9 | C15 | C14 | H16 | 179.3° | 180.0° |
| C15 | C9 | C10 | H17 | 177.9° | 180.0° |
| CL | C13 | C14 | C15 | 180.0° | 180.0° |
| CL | C13 | C14 | H16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| N | C4 | C5 | H13 | 121.1° | 119.6° |
| N | C4 | C5 | H14 | 121.0° | 119.9° |
| C4 | N | C3 | C2 | 178.4° | 179.8° |
| C4 | N | C3 | O2 | 2.1° | 0.0° |
| C4 | N | C6 | H7 | 136.3° | 66.1° |
| C4 | N | C6 | H6 | 106.1° | 173.6° |
| N | C4 | C5 | H11 | 156.2° | 174.6° |
| N | C4 | C5 | H12 | 85.1° | 65.3° |
| N | C4 | H13 | H14 | 116.7° | 120.3° |
| C3 | N | C4 | C5 | 135.2° | 126.1° |
| N | C3 | C2 | O2 | 179.6° | 179.8° |
| N | C3 | C2 | C1 | 179.2° | 179.7° |
| N | C3 | C2 | H1 | 60.7° | 59.8° |
| N | C3 | C2 | H2 | 59.1° | 60.2° |
| C3 | N | C6 | H7 | 44.8° | 114.1° |
| C3 | N | C6 | H6 | 72.7° | 6.2° |
| C3 | N | C4 | H13 | 14.2° | 6.6° |
| C3 | N | C4 | H14 | 103.8° | 113.8° |
| C4 | C5 | H11 | H12 | 118.0° | 120.2° |
| C5 | C4 | H13 | H14 | 116.7° | 120.6° |
| C3 | C2 | C1 | H1 | 120.1° | 119.9° |
| C3 | C2 | C1 | H2 | 120.1° | 120.0° |
| C3 | C2 | C1 | S | 61.4° | 180.0° |
| C3 | C2 | H1 | H2 | 119.6° | 120.0° |
| C3 | C2 | C1 | H3 | 179.0° | 60.0° |
| C3 | C2 | C1 | H4 | 58.1° | 60.0° |
| C1 | C2 | C3 | O2 | 1.3° | 0.1° |
| C2 | C1 | S | H3 | 119.6° | 120.0° |
| C2 | C1 | S | H4 | 119.5° | 120.0° |
| C1 | C2 | H1 | H2 | 119.6° | 120.0° |
| C2 | C1 | H3 | H4 | 121.3° | 120.0° |
| C2 | C1 | S | S1 | 100.6° | 70.0° |
| O2 | C3 | C2 | H1 | 118.8° | 120.0° |
| O2 | C3 | C2 | H2 | 121.4° | 120.0° |
| S | C1 | C2 | H1 | 58.7° | 60.0° |
| S | C1 | C2 | H2 | 178.4° | 60.0° |
| S | C1 | H3 | H4 | 121.3° | 120.0° |
| C1 | S | S1 | C17 | 90.0° | 85.0° |
| H1 | C2 | C1 | H3 | 60.9° | 180.0° |
| H1 | C2 | C1 | H4 | 178.2° | 60.0° |
| H2 | C2 | C1 | H3 | 58.9° | 60.0° |
| H2 | C2 | C1 | H4 | 62.0° | 180.0° |
| H3 | C1 | S | S1 | 139.8° | 50.0° |
| H4 | C1 | S | S1 | 18.9° | 170.0° |
| H7 | C6 | C7 | H9 | 141.4° | 54.8° |
| H7 | C6 | C7 | H8 | 22.6° | 174.9° |
| H6 | C6 | C7 | H9 | 23.8° | 65.5° |
| H6 | C6 | C7 | H8 | 94.9° | 54.6° |
| H11 | C5 | C4 | H13 | 82.8° | 65.9° |
| H11 | C5 | C4 | H14 | 35.2° | 54.6° |
| H12 | C5 | C4 | H13 | 36.0° | 54.3° |
| H12 | C5 | C4 | H14 | 153.9° | 174.8° |
| H15 | C15 | C14 | H16 | 0.7° | 0.0° |
| S | S1 | C17 | C18 | 90.0° | 70.0° |
| S | S1 | C17 | H5 | 90.0° | 170.0° |
| S | S1 | C17 | H18 | 90.0° | 49.9° |
| S1 | C17 | C18 | H5 | 90.0° | 120.0° |
| S1 | C17 | C18 | H18 | 90.0° | 119.9° |
| S1 | C17 | C18 | N1 | 90.0° | 180.0° |
| S1 | C17 | H5 | H18 | 90.0° | 120.0° |
| S1 | C17 | C18 | H19 | 90.0° | 60.0° |
| S1 | C17 | C18 | H20 | 90.0° | 60.0° |
| C17 | C18 | N1 | H19 | 90.0° | 120.0° |
| C17 | C18 | N1 | H20 | 90.0° | 120.0° |
| C17 | C18 | N1 | C19 | 90.0° | 66.1° |
| C17 | C18 | N1 | C20 | 90.0° | 170.0° |
| C18 | C17 | H5 | H18 | 90.0° | 120.0° |
| C17 | C18 | H19 | H20 | 90.0° | 120.0° |
| C18 | N1 | C19 | C20 | 90.0° | 124.0° |
| N1 | C18 | C17 | H5 | 90.0° | 60.0° |
| N1 | C18 | C17 | H18 | 90.0° | 60.0° |
| N1 | C18 | H19 | H20 | 90.0° | 120.0° |
| C18 | N1 | C19 | H21 | 90.0° | 60.0° |
| C18 | N1 | C19 | H22 | 90.0° | 180.0° |
| C18 | N1 | C19 | H23 | 90.0° | 60.0° |
| C18 | N1 | C20 | H24 | 90.0° | 60.0° |
| C18 | N1 | C20 | H25 | 90.0° | 180.0° |
| C18 | N1 | C20 | H26 | 90.0° | 60.0° |
| C19 | N1 | C18 | H19 | 90.0° | 54.0° |
| C19 | N1 | C18 | H20 | 90.0° | 173.9° |
| N1 | C19 | H21 | H22 | 90.0° | 120.0° |
| N1 | C19 | H21 | H23 | 90.0° | 120.0° |
| N1 | C19 | H22 | H23 | 90.0° | 120.0° |
| C19 | N1 | C20 | H24 | 90.0° | 176.1° |
| C19 | N1 | C20 | H25 | 90.0° | 56.0° |
| C19 | N1 | C20 | H26 | 90.0° | 64.0° |
| C20 | N1 | C18 | H19 | 90.0° | 70.0° |
| C20 | N1 | C18 | H20 | 90.0° | 50.0° |
| C20 | N1 | C19 | H21 | 90.0° | 64.0° |
| C20 | N1 | C19 | H22 | 90.0° | 56.0° |
| C20 | N1 | C19 | H23 | 90.0° | 176.0° |
| N1 | C20 | H24 | H25 | 90.0° | 120.0° |
| N1 | C20 | H24 | H26 | 90.0° | 119.9° |
| N1 | C20 | H25 | H26 | 90.0° | 120.0° |
| H5 | C17 | C18 | H19 | 90.0° | 180.0° |
| H5 | C17 | C18 | H20 | 90.0° | 60.0° |
| H18 | C17 | C18 | H19 | 90.0° | 59.9° |
| H18 | C17 | C18 | H20 | 90.0° | 179.9° |
| H21 | C19 | H22 | H23 | 90.0° | 120.0° |
| H24 | C20 | H25 | H26 | 90.0° | 120.0° |
