84O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C2 | sing | 1.74Å | 1.72Å | |
| O13 | S11 | doub | 1.42Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| O12 | S11 | doub | 1.42Å | 1.51Å | |
| S11 | C3 | sing | 1.76Å | 1.78Å | |
| S11 | N14 | sing | 1.66Å | 1.58Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C22 | sing | 1.53Å | 1.52Å | |
| C17 | S16 | sing | 1.81Å | 1.80Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | S16 | sing | 1.76Å | 1.80Å | |
| C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.49Å | |
| C7 | O8 | doub | 1.22Å | 1.24Å | |
| C7 | O9 | sing | 1.35Å | 1.30Å | |
| O9 | C10 | sing | 1.45Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| N14 | H6 | sing | 0.97Å | 1.00Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C2 | C1 | 116.3° | 119.8° |
| CL1 | C2 | C3 | 123.3° | 119.8° |
| O13 | S11 | O12 | 113.1° | 123.1° |
| O13 | S11 | C3 | 107.4° | 106.4° |
| O13 | S11 | N14 | 109.4° | 106.4° |
| C20 | C21 | C22 | 108.6° | 109.4° |
| C21 | C20 | C19 | 108.6° | 109.5° |
| C20 | C21 | H11 | 109.7° | 109.5° |
| C20 | C21 | H12 | 109.7° | 109.5° |
| C21 | C20 | H13 | 109.7° | 109.5° |
| C21 | C20 | H14 | 109.7° | 109.5° |
| C21 | C22 | C17 | 107.4° | 109.5° |
| C21 | C22 | H9 | 110.0° | 109.5° |
| C21 | C22 | H10 | 110.0° | 109.4° |
| C22 | C21 | H11 | 109.7° | 109.5° |
| C22 | C21 | H12 | 109.7° | 109.5° |
| C20 | C19 | C18 | 110.8° | 109.4° |
| C19 | C20 | H13 | 109.7° | 109.5° |
| C19 | C20 | H14 | 109.6° | 109.4° |
| C20 | C19 | H15 | 109.1° | 109.4° |
| C20 | C19 | H16 | 109.1° | 109.5° |
| C19 | C18 | C17 | 109.8° | 109.4° |
| C18 | C19 | H15 | 109.1° | 109.4° |
| C18 | C19 | H16 | 109.1° | 109.5° |
| C19 | C18 | H17 | 109.4° | 109.5° |
| C19 | C18 | H18 | 109.4° | 109.5° |
| C1 | C2 | C3 | 120.3° | 120.4° |
| C2 | C1 | C6 | 118.6° | 120.0° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C2 | C3 | S11 | 122.0° | 119.8° |
| C2 | C3 | C4 | 118.0° | 120.3° |
| C1 | C6 | S16 | 120.4° | 120.1° |
| C1 | C6 | C5 | 123.6° | 119.7° |
| C6 | C1 | H1 | 120.7° | 120.0° |
| O12 | S11 | C3 | 107.1° | 106.4° |
| O12 | S11 | N14 | 111.5° | 106.4° |
| C3 | S11 | N14 | 108.1° | 107.2° |
| S11 | C3 | C4 | 119.9° | 119.8° |
| S11 | N14 | H6 | 109.5° | 120.0° |
| S11 | N14 | H7 | 109.5° | 120.0° |
| C18 | C17 | C22 | 107.2° | 109.5° |
| C18 | C17 | S16 | 104.6° | 109.5° |
| C18 | C17 | H8 | 113.3° | 109.5° |
| C17 | C18 | H17 | 109.4° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C22 | C17 | S16 | 107.8° | 109.5° |
| C22 | C17 | H8 | 113.6° | 109.5° |
| C17 | C22 | H9 | 110.0° | 109.5° |
| C17 | C22 | H10 | 110.0° | 109.5° |
| C17 | S16 | C6 | 104.9° | 100.0° |
| S16 | C17 | H8 | 109.8° | 109.4° |
| C3 | C4 | C5 | 123.9° | 120.0° |
| C3 | C4 | H2 | 118.0° | 120.0° |
| S16 | C6 | C5 | 115.9° | 120.2° |
| C6 | C5 | C4 | 115.6° | 119.6° |
| C6 | C5 | C7 | 126.8° | 120.2° |
| C4 | C5 | C7 | 117.5° | 120.2° |
| C5 | C4 | H2 | 118.1° | 120.0° |
| C5 | C7 | O8 | 124.4° | 120.0° |
| C5 | C7 | O9 | 115.9° | 120.0° |
| O8 | C7 | O9 | 119.4° | 120.0° |
| C7 | O9 | C10 | 114.9° | 117.0° |
| O9 | C10 | H3 | 109.5° | 109.5° |
| O9 | C10 | H4 | 109.5° | 109.5° |
| O9 | C10 | H5 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.4° |
| H3 | C10 | H5 | 109.4° | 109.5° |
| H4 | C10 | H5 | 109.4° | 109.5° |
| H6 | N14 | H7 | 109.4° | 120.0° |
| H9 | C22 | H10 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C2 | C1 | C3 | 178.6° | 180.0° |
| CL1 | C2 | C1 | C6 | 179.0° | 180.0° |
| CL1 | C2 | C3 | S11 | 3.4° | 0.0° |
| CL1 | C2 | C3 | C4 | 179.7° | 180.0° |
| CL1 | C2 | C1 | H1 | 1.0° | 0.3° |
| O13 | S11 | C3 | C2 | 62.1° | 178.5° |
| O13 | S11 | O12 | C3 | 118.2° | 123.0° |
| O13 | S11 | O12 | N14 | 123.8° | 122.9° |
| O13 | S11 | C3 | N14 | 118.0° | 113.5° |
| O13 | S11 | C3 | C4 | 121.1° | 1.4° |
| O13 | S11 | N14 | H6 | 180.0° | 113.6° |
| O13 | S11 | N14 | H7 | 60.0° | 66.4° |
| C20 | C21 | C22 | H11 | 119.9° | 120.0° |
| C20 | C21 | C22 | H12 | 119.9° | 120.0° |
| C21 | C20 | C19 | H13 | 119.9° | 120.1° |
| C21 | C20 | C19 | H14 | 119.9° | 120.0° |
| C21 | C20 | C19 | C18 | 57.2° | 60.1° |
| C20 | C21 | C22 | C17 | 65.9° | 60.0° |
| C20 | C21 | C22 | H9 | 174.4° | 60.0° |
| C20 | C21 | C22 | H10 | 53.8° | 180.0° |
| C20 | C21 | H11 | H12 | 120.4° | 120.0° |
| C21 | C20 | H13 | H14 | 120.4° | 120.0° |
| C21 | C20 | C19 | H15 | 177.4° | 180.0° |
| C21 | C20 | C19 | H16 | 63.0° | 60.0° |
| C22 | C21 | C20 | C19 | 61.0° | 60.0° |
| C21 | C22 | C17 | C18 | 65.4° | 60.0° |
| C21 | C22 | C17 | H9 | 119.7° | 120.0° |
| C21 | C22 | C17 | H10 | 119.7° | 120.0° |
| C21 | C22 | C17 | S16 | 177.5° | 180.0° |
| C21 | C22 | C17 | H8 | 60.6° | 60.0° |
| C21 | C22 | H9 | H10 | 121.0° | 119.9° |
| C22 | C21 | H11 | H12 | 120.4° | 120.1° |
| C22 | C21 | C20 | H13 | 58.9° | 60.0° |
| C22 | C21 | C20 | H14 | 179.2° | 179.9° |
| C20 | C19 | C18 | H15 | 120.2° | 119.9° |
| C20 | C19 | C18 | H16 | 120.2° | 120.0° |
| C20 | C19 | C18 | C17 | 58.2° | 60.1° |
| C19 | C20 | C21 | H11 | 58.9° | 180.0° |
| C19 | C20 | C21 | H12 | 179.2° | 60.0° |
| C19 | C20 | H13 | H14 | 120.4° | 119.9° |
| C20 | C19 | H15 | H16 | 119.4° | 120.0° |
| C20 | C19 | C18 | H17 | 61.8° | 180.0° |
| C20 | C19 | C18 | H18 | 178.3° | 59.9° |
| C19 | C18 | C17 | H17 | 120.1° | 120.0° |
| C19 | C18 | C17 | H18 | 120.0° | 120.0° |
| C19 | C18 | C17 | C22 | 61.7° | 60.0° |
| C19 | C18 | C17 | S16 | 176.0° | 180.0° |
| C19 | C18 | C17 | H8 | 64.5° | 60.0° |
| C18 | C19 | C20 | H13 | 62.7° | 60.0° |
| C18 | C19 | C20 | H14 | 177.0° | 180.0° |
| C18 | C19 | H15 | H16 | 119.4° | 120.1° |
| C19 | C18 | H17 | H18 | 119.9° | 120.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | S11 | 178.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.0° |
| C2 | C1 | C6 | S16 | 177.2° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C2 | C3 | S11 | O12 | 59.7° | 48.5° |
| C2 | C3 | S11 | C4 | 176.8° | 180.0° |
| C2 | C3 | S11 | N14 | 179.9° | 65.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H2 | 178.5° | 179.9° |
| C1 | C6 | S16 | C17 | 1.7° | 6.2° |
| C1 | C6 | S16 | C5 | 177.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | C7 | 178.0° | 179.9° |
| O12 | S11 | C3 | N14 | 120.2° | 113.5° |
| O12 | S11 | C3 | C4 | 117.1° | 131.5° |
| O12 | S11 | N14 | H6 | 54.1° | 113.5° |
| O12 | S11 | N14 | H7 | 174.1° | 66.4° |
| S11 | C3 | C4 | C5 | 178.4° | 180.0° |
| S11 | C3 | C4 | H2 | 1.6° | 0.1° |
| C3 | S11 | N14 | H6 | 63.3° | 0.0° |
| C3 | S11 | N14 | H7 | 56.7° | 180.0° |
| N14 | S11 | C3 | C4 | 3.1° | 115.0° |
| S11 | N14 | H6 | H7 | 120.0° | 180.0° |
| C18 | C17 | C22 | S16 | 112.1° | 120.0° |
| C18 | C17 | C22 | H8 | 126.0° | 120.0° |
| C18 | C17 | S16 | H8 | 121.9° | 120.0° |
| C18 | C17 | S16 | C6 | 166.2° | 169.1° |
| C18 | C17 | C22 | H9 | 174.9° | 60.0° |
| C18 | C17 | C22 | H10 | 54.3° | 180.0° |
| C17 | C18 | C19 | H15 | 178.4° | 180.0° |
| C17 | C18 | C19 | H16 | 62.0° | 60.0° |
| C17 | C18 | H17 | H18 | 119.8° | 120.0° |
| C22 | C17 | S16 | H8 | 124.2° | 120.0° |
| C22 | C17 | S16 | C6 | 80.0° | 70.9° |
| C17 | C22 | H9 | H10 | 120.9° | 120.0° |
| C17 | C22 | C21 | H11 | 54.0° | 180.0° |
| C17 | C22 | C21 | H12 | 174.2° | 60.0° |
| C22 | C17 | C18 | H17 | 58.4° | 180.0° |
| C22 | C17 | C18 | H18 | 178.3° | 60.0° |
| C17 | S16 | C6 | C5 | 179.4° | 173.6° |
| S16 | C17 | C22 | H9 | 62.8° | 60.0° |
| S16 | C17 | C22 | H10 | 57.9° | 60.0° |
| S16 | C17 | C18 | H17 | 55.9° | 60.0° |
| S16 | C17 | C18 | H18 | 64.0° | 60.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C7 | 177.3° | 179.9° |
| S16 | C6 | C5 | C4 | 177.6° | 179.7° |
| S16 | C6 | C5 | C7 | 0.5° | 0.3° |
| S16 | C6 | C1 | H1 | 2.8° | 0.0° |
| C6 | S16 | C17 | H8 | 44.3° | 49.1° |
| C6 | C5 | C4 | C7 | 178.2° | 179.9° |
| C6 | C5 | C7 | O8 | 24.0° | 0.1° |
| C6 | C5 | C7 | O9 | 162.6° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C6 | C5 | C4 | H2 | 179.1° | 179.9° |
| C4 | C5 | C7 | O8 | 154.0° | 180.0° |
| C4 | C5 | C7 | O9 | 19.3° | 0.0° |
| C5 | C7 | O8 | O9 | 173.1° | 179.9° |
| C5 | C7 | O9 | C10 | 177.1° | 180.0° |
| C7 | C5 | C4 | H2 | 2.7° | 0.0° |
| O8 | C7 | O9 | C10 | 3.5° | 0.0° |
| C7 | O9 | C10 | H3 | 180.0° | 180.0° |
| C7 | O9 | C10 | H4 | 60.0° | 60.0° |
| C7 | O9 | C10 | H5 | 60.0° | 60.0° |
| O9 | C10 | H3 | H4 | 120.0° | 120.0° |
| O9 | C10 | H3 | H5 | 120.0° | 120.0° |
| O9 | C10 | H4 | H5 | 120.0° | 120.0° |
| H3 | C10 | H4 | H5 | 119.9° | 120.0° |
| H8 | C17 | C22 | H9 | 59.1° | 179.9° |
| H8 | C17 | C22 | H10 | 179.7° | 60.0° |
| H8 | C17 | C18 | H17 | 175.5° | 60.0° |
| H8 | C17 | C18 | H18 | 55.6° | 180.0° |
| H9 | C22 | C21 | H11 | 65.7° | 59.9° |
| H9 | C22 | C21 | H12 | 54.5° | 180.0° |
| H10 | C22 | C21 | H11 | 173.6° | 60.0° |
| H10 | C22 | C21 | H12 | 66.1° | 60.0° |
| H11 | C21 | C20 | H13 | 178.8° | 60.0° |
| H11 | C21 | C20 | H14 | 60.9° | 60.0° |
| H12 | C21 | C20 | H13 | 60.9° | 180.0° |
| H12 | C21 | C20 | H14 | 59.3° | 59.9° |
| H13 | C20 | C19 | H15 | 57.5° | 59.9° |
| H13 | C20 | C19 | H16 | 177.1° | 179.9° |
| H14 | C20 | C19 | H15 | 62.7° | 60.1° |
| H14 | C20 | C19 | H16 | 56.8° | 60.0° |
| H15 | C19 | C18 | H17 | 58.4° | 60.1° |
| H15 | C19 | C18 | H18 | 61.5° | 60.0° |
| H16 | C19 | C18 | H17 | 178.0° | 60.0° |
| H16 | C19 | C18 | H18 | 58.1° | 180.0° |
