IOQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL27 | C13 | sing | 1.74Å | 1.73Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| O26 | C14 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | O9 | sing | 1.35Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C10 | sing | 1.50Å | 1.50Å | |
| C11 | C10 | sing | 1.50Å | 1.53Å | |
| C11 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| O9 | C10 | sing | 1.46Å | 1.44Å | |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C23 | sing | 1.51Å | 1.53Å | |
| C16 | O17 | sing | 1.36Å | 1.37Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| O17 | C18 | sing | 1.35Å | 1.37Å | |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C21 | CL24 | sing | 1.74Å | 1.73Å | |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | O25 | sing | 1.36Å | 1.36Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| O25 | H9 | sing | 0.97Å | 0.95Å | |
| O26 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL27 | C13 | C12 | 119.3° | 120.0° |
| CL27 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.3° |
| C13 | C12 | H5 | 119.7° | 119.9° |
| C13 | C14 | O26 | 121.4° | 120.0° |
| C13 | C14 | C15 | 119.5° | 119.9° |
| C1 | C6 | C5 | 117.8° | 116.8° |
| C6 | C1 | C2 | 120.7° | 121.9° |
| C6 | C1 | H2 | 119.7° | 119.0° |
| C1 | C6 | H4 | 121.1° | 121.6° |
| C6 | C5 | C7 | 130.3° | 131.0° |
| C6 | C5 | C4 | 121.5° | 120.9° |
| C5 | C6 | H4 | 121.1° | 121.7° |
| O26 | C14 | C15 | 119.2° | 120.1° |
| C14 | O26 | H10 | 109.5° | 114.0° |
| C1 | C2 | C3 | 120.5° | 121.9° |
| C1 | C2 | H1 | 119.8° | 119.1° |
| C2 | C1 | H2 | 119.6° | 119.1° |
| C12 | C11 | C10 | 121.2° | 119.3° |
| C12 | C11 | C16 | 119.0° | 119.9° |
| C11 | C12 | H5 | 119.7° | 119.8° |
| O8 | C7 | C5 | 127.5° | 124.9° |
| O8 | C7 | O9 | 126.1° | 125.0° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C14 | C15 | H6 | 119.8° | 120.0° |
| C7 | C5 | C4 | 108.2° | 108.1° |
| C5 | C7 | O9 | 106.5° | 110.1° |
| C5 | C4 | C3 | 121.5° | 121.7° |
| C5 | C4 | C10 | 109.5° | 106.4° |
| C7 | O9 | C10 | 113.9° | 109.1° |
| C2 | C3 | C4 | 117.9° | 116.9° |
| C3 | C2 | H1 | 119.7° | 119.0° |
| C2 | C3 | H3 | 121.1° | 121.5° |
| C3 | C4 | C10 | 129.0° | 131.9° |
| C4 | C3 | H3 | 121.0° | 121.6° |
| C4 | C10 | C11 | 110.8° | 110.5° |
| C4 | C10 | O9 | 101.9° | 106.3° |
| C4 | C10 | C23 | 109.9° | 110.4° |
| C10 | C11 | C16 | 119.7° | 120.7° |
| C11 | C10 | O9 | 111.5° | 109.4° |
| C11 | C10 | C23 | 111.7° | 110.7° |
| C11 | C16 | C15 | 120.4° | 119.8° |
| C11 | C16 | O17 | 122.1° | 121.0° |
| O9 | C10 | C23 | 110.6° | 109.4° |
| C15 | C16 | O17 | 117.5° | 119.1° |
| C16 | C15 | H6 | 119.7° | 119.9° |
| C10 | C23 | C22 | 121.0° | 119.3° |
| C10 | C23 | C18 | 119.7° | 120.7° |
| C16 | O17 | C18 | 120.3° | 120.2° |
| C22 | C23 | C18 | 119.2° | 120.0° |
| C23 | C22 | C21 | 120.9° | 120.3° |
| C23 | C22 | H8 | 119.6° | 119.8° |
| C23 | C18 | O17 | 122.0° | 121.0° |
| C23 | C18 | C19 | 120.0° | 119.8° |
| O17 | C18 | C19 | 118.0° | 119.2° |
| C22 | C21 | C20 | 119.5° | 119.9° |
| C22 | C21 | CL24 | 120.1° | 120.1° |
| C21 | C22 | H8 | 119.6° | 119.8° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C18 | C19 | H7 | 119.8° | 119.9° |
| C20 | C21 | CL24 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.0° | 119.9° |
| C21 | C20 | O25 | 120.7° | 120.0° |
| C19 | C20 | O25 | 119.2° | 120.1° |
| C20 | C19 | H7 | 119.8° | 119.9° |
| C20 | O25 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL27 | C13 | C12 | C14 | 179.5° | 180.0° |
| CL27 | C13 | C14 | O26 | 0.1° | 0.0° |
| CL27 | C13 | C12 | C11 | 179.9° | 180.0° |
| CL27 | C13 | C14 | C15 | 179.7° | 180.0° |
| CL27 | C13 | C12 | H5 | 0.1° | 0.1° |
| C12 | C13 | C14 | O26 | 179.4° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | C10 | 177.8° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.1° |
| C13 | C14 | O26 | C15 | 179.6° | 180.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H5 | 179.7° | 180.0° |
| C13 | C14 | C15 | H6 | 179.9° | 180.0° |
| C13 | C14 | O26 | H10 | 180.0° | 90.1° |
| C1 | C6 | C5 | H4 | 180.0° | 179.4° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C6 | C5 | C7 | 179.8° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.8° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H1 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.5° |
| C6 | C5 | C7 | O8 | 0.3° | 0.6° |
| C6 | C5 | C7 | C4 | 179.8° | 179.4° |
| C6 | C5 | C7 | O9 | 179.7° | 179.7° |
| C6 | C5 | C4 | C3 | 0.4° | 0.6° |
| C6 | C5 | C4 | C10 | 178.6° | 180.0° |
| C5 | C6 | C1 | H2 | 179.8° | 179.4° |
| O26 | C14 | C15 | C16 | 179.7° | 180.0° |
| O26 | C14 | C15 | H6 | 0.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.1° | 0.3° |
| C1 | C2 | C3 | H3 | 179.9° | 179.6° |
| C2 | C1 | C6 | H4 | 179.8° | 180.0° |
| C12 | C11 | C10 | C4 | 71.8° | 74.8° |
| C12 | C11 | C10 | C16 | 177.6° | 180.0° |
| C12 | C11 | C10 | O9 | 41.0° | 41.9° |
| C12 | C11 | C16 | C15 | 0.1° | 0.1° |
| C12 | C11 | C10 | C23 | 165.3° | 162.5° |
| C12 | C11 | C16 | O17 | 179.5° | 180.0° |
| O8 | C7 | C5 | O9 | 180.0° | 179.1° |
| O8 | C7 | C5 | C4 | 179.5° | 179.9° |
| O8 | C7 | O9 | C10 | 177.8° | 179.9° |
| C14 | C15 | C16 | C11 | 0.3° | 0.1° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 179.7° | 180.0° |
| C15 | C14 | O26 | H10 | 0.3° | 89.9° |
| C7 | C5 | C4 | C3 | 179.8° | 180.0° |
| C7 | C5 | C4 | C10 | 1.2° | 0.5° |
| C5 | C7 | O9 | C10 | 2.2° | 0.9° |
| C7 | C5 | C6 | H4 | 0.3° | 0.5° |
| C4 | C5 | C7 | O9 | 0.5° | 1.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | C10 | 178.8° | 179.3° |
| C5 | C4 | C10 | C11 | 121.1° | 118.6° |
| C5 | C4 | C10 | O9 | 2.4° | 0.0° |
| C5 | C4 | C10 | C23 | 114.9° | 118.6° |
| C5 | C4 | C3 | H3 | 179.9° | 179.9° |
| C4 | C5 | C6 | H4 | 179.5° | 179.7° |
| C7 | O9 | C10 | C4 | 2.9° | 0.6° |
| C7 | O9 | C10 | C11 | 121.1° | 118.7° |
| C7 | O9 | C10 | C23 | 114.0° | 119.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C10 | 178.7° | 179.3° |
| C3 | C2 | C1 | H2 | 179.9° | 179.9° |
| C3 | C4 | C10 | C11 | 60.0° | 62.1° |
| C3 | C4 | C10 | O9 | 178.7° | 179.4° |
| C3 | C4 | C10 | C23 | 64.0° | 60.8° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C4 | C10 | C11 | O9 | 112.7° | 116.7° |
| C4 | C10 | C11 | C23 | 123.0° | 122.7° |
| C4 | C10 | C11 | C16 | 105.8° | 105.2° |
| C4 | C10 | O9 | C23 | 116.8° | 119.2° |
| C4 | C10 | C23 | C22 | 69.7° | 74.7° |
| C4 | C10 | C23 | C18 | 107.1° | 105.4° |
| C10 | C4 | C3 | H3 | 1.3° | 0.8° |
| C11 | C10 | O9 | C23 | 125.0° | 121.5° |
| C10 | C11 | C16 | C15 | 177.5° | 180.0° |
| C10 | C11 | C16 | O17 | 1.9° | 0.0° |
| C11 | C10 | C23 | C22 | 166.9° | 162.6° |
| C11 | C10 | C23 | C18 | 16.3° | 17.3° |
| C10 | C11 | C12 | H5 | 2.2° | 0.1° |
| C16 | C11 | C10 | O9 | 141.4° | 138.2° |
| C11 | C16 | C15 | O17 | 179.4° | 179.9° |
| C16 | C11 | C10 | C23 | 17.1° | 17.5° |
| C11 | C16 | O17 | C18 | 16.4° | 20.1° |
| C16 | C11 | C12 | H5 | 179.8° | 180.0° |
| C11 | C16 | C15 | H6 | 179.8° | 180.0° |
| O9 | C10 | C23 | C22 | 42.1° | 41.9° |
| O9 | C10 | C23 | C18 | 141.1° | 138.0° |
| C15 | C16 | O17 | C18 | 164.2° | 159.8° |
| C10 | C23 | C22 | C18 | 176.8° | 179.9° |
| C10 | C23 | C18 | O17 | 0.2° | 0.3° |
| C10 | C23 | C22 | C21 | 176.7° | 179.8° |
| C10 | C23 | C18 | C19 | 177.8° | 179.7° |
| C10 | C23 | C22 | H8 | 3.3° | 0.2° |
| C16 | O17 | C18 | C23 | 17.3° | 20.3° |
| C16 | O17 | C18 | C19 | 164.7° | 159.7° |
| O17 | C16 | C15 | H6 | 0.4° | 0.1° |
| C22 | C23 | C18 | O17 | 177.0° | 179.8° |
| C23 | C22 | C21 | H8 | 180.0° | 179.9° |
| C22 | C23 | C18 | C19 | 0.9° | 0.2° |
| C23 | C22 | C21 | C20 | 0.3° | 0.1° |
| C23 | C22 | C21 | CL24 | 177.9° | 180.0° |
| C23 | C18 | O17 | C19 | 178.0° | 180.0° |
| C18 | C23 | C22 | C21 | 0.2° | 0.1° |
| C23 | C18 | C19 | C20 | 1.9° | 0.2° |
| C23 | C18 | C19 | H7 | 178.1° | 179.8° |
| C18 | C23 | C22 | H8 | 179.8° | 179.8° |
| O17 | C18 | C19 | C20 | 176.1° | 179.8° |
| O17 | C18 | C19 | H7 | 3.9° | 0.2° |
| C22 | C21 | C20 | CL24 | 178.2° | 179.9° |
| C22 | C21 | C20 | C19 | 0.7° | 0.1° |
| C22 | C21 | C20 | O25 | 177.9° | 179.9° |
| C18 | C19 | C20 | C21 | 1.8° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | O25 | 176.8° | 180.0° |
| C21 | C20 | C19 | O25 | 178.5° | 180.0° |
| C21 | C20 | C19 | H7 | 178.2° | 180.0° |
| C20 | C21 | C22 | H8 | 179.7° | 180.0° |
| C21 | C20 | O25 | H9 | 180.0° | 90.0° |
| CL24 | C21 | C20 | C19 | 178.8° | 179.9° |
| CL24 | C21 | C20 | O25 | 0.3° | 0.1° |
| CL24 | C21 | C22 | H8 | 2.1° | 0.0° |
| C19 | C20 | O25 | H9 | 1.5° | 89.9° |
| O25 | C20 | C19 | H7 | 3.2° | 0.0° |
| H1 | C2 | C1 | H2 | 0.1° | 0.4° |
| H1 | C2 | C3 | H3 | 0.1° | 0.0° |
| H2 | C1 | C6 | H4 | 0.2° | 0.1° |
