36U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.35Å | |
| S5 | C4 | sing | 1.76Å | 1.78Å | |
| S5 | C6 | sing | 1.76Å | 1.79Å | |
| CL2 | C17 | sing | 1.74Å | 1.74Å | |
| C2 | C4 | doub | 1.35Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| CL1 | C11 | sing | 1.74Å | 1.75Å | |
| C4 | C13 | sing | 1.41Å | 1.42Å | |
| C3 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | O2 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C6 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C17 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | CL3 | sing | 1.74Å | 1.74Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C4 | 120.0° | 119.4° |
| O1 | C2 | C3 | 118.5° | 119.4° |
| C2 | O1 | H9 | 109.5° | 114.0° |
| C4 | S5 | C6 | 103.5° | 103.0° |
| S5 | C4 | C2 | 120.1° | 119.2° |
| S5 | C4 | C13 | 119.1° | 119.2° |
| S5 | C6 | C11 | 122.1° | 120.1° |
| S5 | C6 | C7 | 119.5° | 120.1° |
| CL2 | C17 | C19 | 117.9° | 120.0° |
| CL2 | C17 | C16 | 122.4° | 120.0° |
| C4 | C2 | C3 | 121.5° | 121.2° |
| C2 | C4 | C13 | 120.8° | 121.6° |
| C2 | C3 | C15 | 108.9° | 109.5° |
| C2 | C3 | H7 | 109.6° | 109.4° |
| C2 | C3 | H8 | 109.6° | 109.5° |
| CL1 | C11 | C6 | 121.5° | 120.0° |
| CL1 | C11 | C10 | 118.7° | 120.0° |
| C4 | C13 | O2 | 119.8° | 119.7° |
| C4 | C13 | C14 | 120.7° | 120.5° |
| C3 | C15 | C14 | 108.4° | 108.9° |
| C3 | C15 | C16 | 112.1° | 109.6° |
| C15 | C3 | H7 | 109.6° | 109.4° |
| C15 | C3 | H8 | 109.6° | 109.5° |
| C3 | C15 | H10 | 107.5° | 109.5° |
| O2 | C13 | C14 | 119.5° | 119.8° |
| C13 | C14 | C15 | 108.1° | 109.1° |
| C13 | C14 | H1 | 109.8° | 109.5° |
| C13 | C14 | H2 | 109.8° | 109.6° |
| C11 | C6 | C7 | 118.4° | 119.8° |
| C6 | C11 | C10 | 119.8° | 120.0° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C6 | C7 | H3 | 119.4° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.0° |
| C11 | C10 | H6 | 119.4° | 120.0° |
| C14 | C15 | C16 | 113.6° | 109.6° |
| C15 | C14 | H1 | 109.8° | 109.6° |
| C15 | C14 | H2 | 109.9° | 109.5° |
| C14 | C15 | H10 | 107.4° | 109.5° |
| C19 | C17 | C16 | 119.7° | 120.1° |
| C17 | C19 | C20 | 121.1° | 120.0° |
| C17 | C19 | H11 | 119.4° | 120.1° |
| C17 | C16 | C15 | 124.0° | 120.1° |
| C17 | C16 | C22 | 118.6° | 119.9° |
| C15 | C16 | C22 | 117.4° | 120.0° |
| C16 | C15 | H10 | 107.6° | 109.7° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C8 | C7 | H3 | 119.4° | 120.1° |
| C7 | C8 | H4 | 120.0° | 119.9° |
| C19 | C20 | C21 | 119.5° | 120.0° |
| C20 | C19 | H11 | 119.5° | 119.9° |
| C19 | C20 | H12 | 120.3° | 120.0° |
| C16 | C22 | C21 | 121.4° | 120.0° |
| C16 | C22 | CL3 | 119.3° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.2° |
| C10 | C9 | H5 | 120.2° | 119.9° |
| C9 | C10 | H6 | 119.4° | 120.0° |
| C9 | C8 | H4 | 120.0° | 120.0° |
| C8 | C9 | H5 | 120.2° | 119.9° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | H12 | 120.3° | 119.9° |
| C20 | C21 | H13 | 120.1° | 120.0° |
| C21 | C22 | CL3 | 119.4° | 120.0° |
| C22 | C21 | H13 | 120.1° | 120.0° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C4 | S5 | 0.4° | 0.5° |
| O1 | C2 | C4 | C3 | 179.8° | 180.0° |
| O1 | C2 | C4 | C13 | 179.8° | 179.8° |
| O1 | C2 | C3 | C15 | 150.0° | 150.2° |
| O1 | C2 | C3 | H7 | 90.1° | 89.9° |
| O1 | C2 | C3 | H8 | 30.1° | 30.1° |
| S5 | C4 | C2 | C13 | 179.9° | 179.7° |
| S5 | C4 | C2 | C3 | 179.8° | 179.5° |
| S5 | C4 | C13 | O2 | 0.2° | 0.1° |
| S5 | C4 | C13 | C14 | 179.9° | 180.0° |
| C4 | S5 | C6 | C11 | 163.2° | 173.4° |
| C4 | S5 | C6 | C7 | 16.9° | 6.4° |
| C6 | S5 | C4 | C2 | 85.6° | 113.3° |
| S5 | C6 | C11 | CL1 | 0.2° | 0.2° |
| C6 | S5 | C4 | C13 | 94.3° | 67.0° |
| S5 | C6 | C11 | C7 | 179.9° | 179.8° |
| S5 | C6 | C11 | C10 | 179.6° | 179.7° |
| S5 | C6 | C7 | C8 | 179.6° | 179.7° |
| S5 | C6 | C7 | H3 | 0.4° | 0.3° |
| CL2 | C17 | C19 | C16 | 179.7° | 179.9° |
| CL2 | C17 | C16 | C15 | 0.5° | 0.1° |
| CL2 | C17 | C19 | C20 | 179.8° | 180.0° |
| CL2 | C17 | C16 | C22 | 180.0° | 179.7° |
| CL2 | C17 | C19 | H11 | 0.2° | 0.1° |
| C4 | C2 | C3 | C15 | 30.2° | 29.8° |
| C2 | C4 | C13 | O2 | 179.9° | 179.8° |
| C2 | C4 | C13 | C14 | 0.1° | 0.3° |
| C4 | C2 | C3 | H7 | 89.7° | 90.2° |
| C4 | C2 | C3 | H8 | 150.1° | 149.8° |
| C4 | C2 | O1 | H9 | 180.0° | 5.0° |
| C3 | C2 | C4 | C13 | 0.0° | 0.2° |
| C2 | C3 | C15 | H7 | 119.9° | 120.0° |
| C2 | C3 | C15 | H8 | 119.9° | 120.0° |
| C2 | C3 | C15 | C14 | 59.5° | 57.6° |
| C2 | C3 | C15 | C16 | 174.4° | 177.4° |
| C2 | C3 | H7 | H8 | 120.3° | 120.0° |
| C3 | C2 | O1 | H9 | 0.2° | 174.9° |
| C2 | C3 | C15 | H10 | 56.4° | 62.2° |
| CL1 | C11 | C6 | C10 | 179.4° | 179.9° |
| CL1 | C11 | C6 | C7 | 179.9° | 180.0° |
| CL1 | C11 | C10 | C9 | 179.7° | 180.0° |
| CL1 | C11 | C10 | H6 | 0.3° | 0.1° |
| C4 | C13 | O2 | C14 | 179.8° | 179.9° |
| C4 | C13 | C14 | C15 | 30.2° | 28.7° |
| C4 | C13 | C14 | H1 | 150.0° | 148.6° |
| C4 | C13 | C14 | H2 | 89.6° | 91.2° |
| C3 | C15 | C14 | C13 | 59.1° | 56.8° |
| C3 | C15 | C14 | C16 | 125.3° | 119.8° |
| C3 | C15 | C14 | H10 | 115.8° | 119.8° |
| C3 | C15 | C16 | C17 | 62.3° | 59.2° |
| C3 | C15 | C16 | H10 | 117.9° | 120.3° |
| C3 | C15 | C16 | C22 | 117.2° | 120.6° |
| C3 | C15 | C14 | H1 | 178.9° | 176.7° |
| C3 | C15 | C14 | H2 | 60.7° | 63.1° |
| C15 | C3 | H7 | H8 | 120.3° | 120.0° |
| O2 | C13 | C14 | C15 | 150.0° | 151.2° |
| O2 | C13 | C14 | H1 | 30.2° | 31.3° |
| O2 | C13 | C14 | H2 | 90.2° | 88.9° |
| C13 | C14 | C15 | H1 | 119.8° | 119.9° |
| C13 | C14 | C15 | H2 | 119.8° | 119.9° |
| C13 | C14 | C15 | C16 | 175.6° | 176.6° |
| C13 | C14 | H1 | H2 | 120.6° | 120.2° |
| C13 | C14 | C15 | H10 | 56.8° | 63.0° |
| C11 | C6 | C7 | C8 | 0.5° | 0.1° |
| C6 | C11 | C10 | C9 | 0.3° | 0.1° |
| C11 | C6 | C7 | H3 | 179.5° | 179.9° |
| C6 | C11 | C10 | H6 | 179.7° | 180.0° |
| C7 | C6 | C11 | C10 | 0.6° | 0.1° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C11 | C10 | C9 | H6 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H5 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 61.0° | 60.2° |
| C14 | C15 | C16 | H10 | 118.7° | 120.3° |
| C14 | C15 | C16 | C22 | 119.5° | 120.0° |
| C15 | C14 | H1 | H2 | 120.7° | 120.2° |
| C14 | C15 | C3 | H7 | 60.5° | 62.4° |
| C14 | C15 | C3 | H8 | 179.4° | 177.6° |
| C19 | C17 | C16 | C15 | 179.8° | 180.0° |
| C17 | C19 | C20 | H11 | 180.0° | 180.0° |
| C19 | C17 | C16 | C22 | 0.4° | 0.2° |
| C17 | C19 | C20 | C21 | 0.1° | 0.0° |
| C17 | C19 | C20 | H12 | 179.9° | 179.9° |
| C17 | C16 | C15 | C22 | 179.5° | 179.8° |
| C16 | C17 | C19 | C20 | 0.1° | 0.0° |
| C17 | C16 | C22 | C21 | 0.4° | 0.5° |
| C17 | C16 | C22 | CL3 | 179.8° | 179.7° |
| C17 | C16 | C15 | H10 | 179.8° | 179.4° |
| C16 | C17 | C19 | H11 | 179.9° | 180.0° |
| C15 | C16 | C22 | C21 | 179.9° | 179.7° |
| C15 | C16 | C22 | CL3 | 0.7° | 0.1° |
| C16 | C15 | C14 | H1 | 55.8° | 63.5° |
| C16 | C15 | C14 | H2 | 64.6° | 56.7° |
| C16 | C15 | C3 | H7 | 65.7° | 57.4° |
| C16 | C15 | C3 | H8 | 54.4° | 62.5° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | H12 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.3° |
| C19 | C20 | C21 | H13 | 179.9° | 180.0° |
| C16 | C22 | C21 | C20 | 0.2° | 0.5° |
| C16 | C22 | C21 | CL3 | 179.4° | 179.8° |
| C22 | C16 | C15 | H10 | 0.8° | 0.3° |
| C16 | C22 | C21 | H13 | 179.9° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C10 | C9 | C8 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | H13 | 180.0° | 179.7° |
| C20 | C21 | C22 | CL3 | 179.6° | 179.7° |
| C21 | C20 | C19 | H11 | 179.9° | 179.9° |
| C22 | C21 | C20 | H12 | 179.9° | 179.8° |
| CL3 | C22 | C21 | H13 | 0.4° | 0.1° |
| H1 | C14 | C15 | H10 | 63.0° | 56.9° |
| H2 | C14 | C15 | H10 | 176.6° | 177.1° |
| H3 | C7 | C8 | H4 | 0.3° | 0.0° |
| H4 | C8 | C9 | H5 | 0.0° | 0.1° |
| H5 | C9 | C10 | H6 | 0.1° | 0.1° |
| H7 | C3 | C15 | H10 | 176.3° | 177.8° |
| H8 | C3 | C15 | H10 | 63.6° | 57.9° |
| H11 | C19 | C20 | H12 | 0.1° | 0.0° |
| H12 | C20 | C21 | H13 | 0.1° | 0.0° |
