S6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C | doub | 1.31Å | 1.27Å | |
| S | C20 | sing | 1.71Å | 1.71Å | Aromatic |
| S | C1 | sing | 1.76Å | 1.72Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.45Å | |
| C | N | sing | 1.38Å | 1.34Å | |
| C20 | C3 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | O | sing | 1.43Å | 1.44Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| O | C13 | sing | 1.36Å | 1.41Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C | C1 | 121.8° | 120.0° |
| N2 | C | N | 122.2° | 120.0° |
| C | N2 | H19 | 112.0° | 120.0° |
| C20 | S | C1 | 91.8° | 91.7° |
| S | C20 | C3 | 112.0° | 110.7° |
| S | C20 | H18 | 124.0° | 124.7° |
| S | C1 | C | 122.0° | 125.2° |
| S | C1 | C2 | 111.3° | 109.5° |
| C1 | C | N | 116.0° | 120.0° |
| C | C1 | C2 | 126.7° | 125.2° |
| C | N | H | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C20 | C3 | C2 | 112.4° | 114.5° |
| C20 | C3 | C4 | 120.9° | 122.7° |
| C3 | C20 | H18 | 124.0° | 124.7° |
| C1 | C2 | C3 | 112.4° | 113.5° |
| C1 | C2 | H2 | 123.8° | 123.3° |
| C2 | C3 | C4 | 126.6° | 122.8° |
| C3 | C2 | H2 | 123.8° | 123.2° |
| C3 | C4 | C5 | 120.7° | 120.1° |
| C3 | C4 | C19 | 120.1° | 120.1° |
| C4 | C5 | C6 | 120.4° | 120.0° |
| C5 | C4 | C19 | 119.3° | 119.8° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.3° | 120.2° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C5 | C6 | H4 | 119.9° | 119.9° |
| C4 | C19 | C8 | 120.4° | 119.8° |
| C4 | C19 | H17 | 119.8° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C6 | C7 | H5 | 120.1° | 119.9° |
| C7 | C6 | H4 | 119.9° | 119.9° |
| C19 | C8 | C7 | 119.8° | 120.0° |
| C19 | C8 | N1 | 122.4° | 120.0° |
| C8 | C19 | H17 | 119.8° | 120.1° |
| C7 | C8 | N1 | 117.8° | 120.0° |
| C8 | C7 | H5 | 120.1° | 119.9° |
| C8 | N1 | C9 | 129.1° | 120.0° |
| C8 | N1 | H6 | 115.5° | 120.0° |
| N1 | C9 | O1 | 124.3° | 120.0° |
| N1 | C9 | C10 | 114.3° | 120.0° |
| C9 | N1 | H6 | 115.5° | 120.0° |
| O1 | C9 | C10 | 121.2° | 120.1° |
| C9 | C10 | C12 | 108.6° | 109.5° |
| C9 | C10 | O | 105.8° | 109.5° |
| C9 | C10 | C11 | 110.7° | 109.5° |
| C12 | C10 | O | 106.7° | 109.5° |
| C12 | C10 | C11 | 111.4° | 109.5° |
| C10 | C12 | H11 | 109.5° | 109.4° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H10 | 109.5° | 109.5° |
| O | C10 | C11 | 113.4° | 109.5° |
| C10 | O | C13 | 122.2° | 117.0° |
| C10 | C11 | H8 | 109.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| O | C13 | C14 | 126.8° | 120.1° |
| O | C13 | C18 | 113.0° | 120.0° |
| C14 | C13 | C18 | 120.2° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H13 | 120.1° | 120.0° |
| C13 | C18 | C17 | 119.9° | 119.9° |
| C13 | C18 | H16 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C14 | C15 | H14 | 120.3° | 120.0° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C18 | C17 | H15 | 120.1° | 120.0° |
| C17 | C18 | H16 | 120.1° | 120.0° |
| C15 | C16 | C17 | 121.2° | 120.1° |
| C15 | C16 | CL | 119.5° | 120.0° |
| C16 | C15 | H14 | 120.3° | 120.0° |
| C17 | C16 | CL | 119.3° | 119.9° |
| C16 | C17 | H15 | 120.2° | 120.0° |
| H8 | C11 | H9 | 109.4° | 109.4° |
| H8 | C11 | H7 | 109.4° | 109.5° |
| H9 | C11 | H7 | 109.5° | 109.5° |
| H | N | H1 | 120.0° | 120.0° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H12 | C12 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C | C1 | S | 11.1° | 180.0° |
| N2 | C | C1 | N | 177.8° | 180.0° |
| N2 | C | C1 | C2 | 166.4° | 0.0° |
| N2 | C | N | H | 177.8° | 180.0° |
| N2 | C | N | H1 | 2.2° | 0.0° |
| C20 | S | C1 | C | 177.3° | 179.9° |
| S | C20 | C3 | H18 | 180.0° | 179.9° |
| C20 | S | C1 | C2 | 0.6° | 0.2° |
| S | C20 | C3 | C2 | 0.6° | 0.1° |
| S | C20 | C3 | C4 | 176.2° | 179.9° |
| S | C1 | C | C2 | 177.5° | 180.0° |
| S | C1 | C | N | 171.1° | 0.0° |
| C1 | S | C20 | C3 | 0.7° | 0.0° |
| S | C1 | C2 | C3 | 0.3° | 0.3° |
| S | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | S | C20 | H18 | 179.3° | 179.9° |
| C | C1 | C2 | C3 | 177.4° | 179.8° |
| C | C1 | C2 | H2 | 2.6° | 0.1° |
| C1 | C | N | H | 0.0° | 0.0° |
| C1 | C | N2 | H19 | 177.7° | 180.0° |
| C1 | C | N | H1 | 180.0° | 180.0° |
| N | C | C1 | C2 | 11.4° | 180.0° |
| C | N | H | H1 | 180.0° | 180.0° |
| N | C | N2 | H19 | 0.0° | 0.0° |
| C20 | C3 | C2 | C1 | 0.2° | 0.3° |
| C20 | C3 | C2 | C4 | 176.6° | 180.0° |
| C20 | C3 | C4 | C5 | 4.8° | 180.0° |
| C20 | C3 | C4 | C19 | 175.7° | 0.0° |
| C20 | C3 | C2 | H2 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 176.4° | 179.7° |
| C2 | C3 | C4 | C5 | 178.9° | 0.0° |
| C2 | C3 | C4 | C19 | 0.7° | 180.0° |
| C2 | C3 | C20 | H18 | 179.3° | 180.0° |
| C3 | C4 | C5 | C19 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 177.8° | 180.0° |
| C3 | C4 | C19 | C8 | 178.3° | 180.0° |
| C4 | C3 | C2 | H2 | 3.6° | 0.0° |
| C3 | C4 | C5 | H3 | 2.2° | 0.3° |
| C3 | C4 | C19 | H17 | 1.7° | 0.0° |
| C4 | C3 | C20 | H18 | 3.8° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C19 | C8 | 1.2° | 0.0° |
| C5 | C4 | C19 | H17 | 178.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C6 | C5 | C4 | C19 | 1.8° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 1.4° | 0.1° |
| C5 | C6 | C7 | H5 | 178.6° | 180.0° |
| C4 | C19 | C8 | H17 | 180.0° | 180.0° |
| C4 | C19 | C8 | C7 | 0.6° | 0.0° |
| C4 | C19 | C8 | N1 | 179.5° | 180.0° |
| C19 | C4 | C5 | H3 | 178.2° | 179.7° |
| C6 | C7 | C8 | C19 | 1.9° | 0.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | N1 | 179.1° | 179.9° |
| C7 | C6 | C5 | H3 | 179.5° | 179.7° |
| C19 | C8 | C7 | N1 | 178.9° | 180.0° |
| C19 | C8 | N1 | C9 | 5.0° | 144.6° |
| C19 | C8 | C7 | H5 | 178.1° | 180.0° |
| C19 | C8 | N1 | H6 | 175.0° | 35.4° |
| C7 | C8 | N1 | C9 | 176.1° | 35.4° |
| C7 | C8 | C19 | H17 | 179.4° | 179.9° |
| C8 | C7 | C6 | H4 | 178.6° | 180.0° |
| C7 | C8 | N1 | H6 | 3.9° | 144.6° |
| C8 | N1 | C9 | H6 | 180.0° | 180.0° |
| C8 | N1 | C9 | O1 | 7.4° | 4.3° |
| C8 | N1 | C9 | C10 | 176.2° | 175.7° |
| N1 | C8 | C7 | H5 | 0.8° | 0.0° |
| N1 | C8 | C19 | H17 | 0.5° | 0.1° |
| N1 | C9 | O1 | C10 | 176.2° | 180.0° |
| N1 | C9 | C10 | C12 | 82.4° | 60.0° |
| N1 | C9 | C10 | O | 31.8° | 180.0° |
| N1 | C9 | C10 | C11 | 155.0° | 60.0° |
| O1 | C9 | C10 | C12 | 101.0° | 120.0° |
| O1 | C9 | C10 | O | 144.8° | 0.0° |
| O1 | C9 | C10 | C11 | 21.5° | 120.0° |
| O1 | C9 | N1 | H6 | 172.6° | 175.7° |
| C9 | C10 | C12 | O | 113.7° | 120.0° |
| C9 | C10 | C12 | C11 | 122.1° | 120.0° |
| C9 | C10 | O | C11 | 121.5° | 120.0° |
| C9 | C10 | O | C13 | 69.0° | 60.6° |
| C9 | C10 | C11 | H8 | 180.0° | 55.6° |
| C9 | C10 | C11 | H9 | 60.0° | 175.6° |
| C9 | C10 | C11 | H7 | 60.0° | 64.4° |
| C9 | C10 | C12 | H11 | 180.0° | 65.0° |
| C9 | C10 | C12 | H12 | 60.0° | 175.0° |
| C9 | C10 | C12 | H10 | 60.0° | 54.9° |
| C10 | C9 | N1 | H6 | 3.8° | 4.3° |
| C12 | C10 | O | C11 | 123.0° | 120.0° |
| C12 | C10 | O | C13 | 175.4° | 179.4° |
| C12 | C10 | C11 | H8 | 59.1° | 175.7° |
| C12 | C10 | C11 | H9 | 60.9° | 64.4° |
| C12 | C10 | C11 | H7 | 179.1° | 55.6° |
| C10 | C12 | H11 | H12 | 120.0° | 120.0° |
| C10 | C12 | H11 | H10 | 120.0° | 120.0° |
| C10 | C12 | H12 | H10 | 120.0° | 120.0° |
| C10 | O | C13 | C14 | 9.0° | 173.8° |
| C10 | O | C13 | C18 | 173.7° | 6.0° |
| O | C10 | C11 | H8 | 61.3° | 64.4° |
| O | C10 | C11 | H9 | 178.7° | 55.6° |
| O | C10 | C11 | H7 | 58.7° | 175.6° |
| O | C10 | C12 | H11 | 66.3° | 175.0° |
| O | C10 | C12 | H12 | 53.7° | 55.0° |
| O | C10 | C12 | H10 | 173.6° | 65.0° |
| C11 | C10 | O | C13 | 52.5° | 59.4° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H7 | 120.0° | 120.0° |
| C10 | C11 | H9 | H7 | 120.0° | 120.0° |
| C11 | C10 | C12 | H11 | 57.9° | 55.0° |
| C11 | C10 | C12 | H12 | 177.9° | 65.0° |
| C11 | C10 | C12 | H10 | 62.1° | 175.0° |
| O | C13 | C14 | C18 | 177.1° | 179.8° |
| O | C13 | C14 | C15 | 175.4° | 179.7° |
| O | C13 | C18 | C17 | 176.2° | 179.7° |
| O | C13 | C14 | H13 | 4.6° | 0.3° |
| O | C13 | C18 | H16 | 3.8° | 0.2° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 1.3° | 0.1° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H14 | 179.5° | 180.0° |
| C14 | C13 | C18 | H16 | 178.7° | 180.0° |
| C18 | C13 | C14 | C15 | 1.7° | 0.1° |
| C13 | C18 | C17 | H16 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C13 | C14 | H13 | 178.3° | 180.0° |
| C13 | C18 | C17 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.1° |
| C14 | C15 | C16 | CL | 178.1° | 180.0° |
| C18 | C17 | C16 | C15 | 1.3° | 0.1° |
| C18 | C17 | C16 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | CL | 177.7° | 180.0° |
| C15 | C16 | C17 | CL | 179.1° | 180.0° |
| C16 | C15 | C14 | H13 | 179.5° | 180.0° |
| C15 | C16 | C17 | H15 | 178.7° | 180.0° |
| C17 | C16 | C15 | H14 | 179.0° | 179.9° |
| C16 | C17 | C18 | H16 | 179.8° | 180.0° |
| CL | C16 | C15 | H14 | 1.9° | 0.0° |
| CL | C16 | C17 | H15 | 2.2° | 0.1° |
| H3 | C5 | C6 | H4 | 0.5° | 0.3° |
| H5 | C7 | C6 | H4 | 1.4° | 0.1° |
| H8 | C11 | H9 | H7 | 120.0° | 120.1° |
| H14 | C15 | C14 | H13 | 0.5° | 0.0° |
| H11 | C12 | H12 | H10 | 120.0° | 120.0° |
| H15 | C17 | C18 | H16 | 0.2° | 0.1° |
