S6O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.38Å | 1.28Å | |
| S | C22 | sing | 1.76Å | 1.75Å | Aromatic |
| S | C1 | sing | 1.75Å | 1.76Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C | N1 | doub | 1.31Å | 1.34Å | |
| C21 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C22 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.42Å | 1.42Å | Aromatic |
| C19 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.42Å | |
| C18 | N2 | sing | 1.47Å | 1.44Å | |
| N2 | C5 | sing | 1.47Å | 1.47Å | |
| C17 | N3 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C7 | sing | 1.35Å | 1.35Å | |
| C7 | O1 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C10 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | O | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| O | C11 | sing | 1.36Å | 1.42Å | |
| C16 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.74Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| N | H27 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H26 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 126.9° | 120.0° |
| N | C | N1 | 118.9° | 120.0° |
| C | N | H | 120.0° | 120.0° |
| C | N | H27 | 120.0° | 120.0° |
| C22 | S | C1 | 91.1° | 91.6° |
| S | C22 | C21 | 126.0° | 130.5° |
| S | C22 | C3 | 111.1° | 109.5° |
| S | C1 | C | 121.4° | 124.7° |
| S | C1 | C2 | 112.1° | 110.7° |
| C1 | C | N1 | 114.1° | 120.0° |
| C | C1 | C2 | 126.1° | 124.7° |
| C | N1 | H1 | 112.0° | 120.1° |
| C22 | C21 | C20 | 119.3° | 120.5° |
| C21 | C22 | C3 | 122.9° | 120.0° |
| C22 | C21 | H26 | 120.3° | 119.7° |
| C21 | C20 | C19 | 120.7° | 120.3° |
| C21 | C20 | H25 | 119.6° | 119.9° |
| C20 | C21 | H26 | 120.3° | 119.8° |
| C22 | C3 | C2 | 111.4° | 112.6° |
| C22 | C3 | C4 | 115.1° | 118.6° |
| C1 | C2 | C3 | 114.2° | 115.6° |
| C1 | C2 | H3 | 122.9° | 122.2° |
| C20 | C19 | C4 | 119.3° | 120.4° |
| C20 | C19 | H24 | 120.3° | 119.8° |
| C19 | C20 | H25 | 119.7° | 119.8° |
| C2 | C3 | C4 | 133.5° | 128.9° |
| C3 | C2 | H3 | 122.9° | 122.2° |
| C3 | C4 | C19 | 122.6° | 120.3° |
| C3 | C4 | N2 | 116.2° | 119.9° |
| C19 | C4 | N2 | 121.1° | 119.9° |
| C4 | C19 | H24 | 120.3° | 119.8° |
| C4 | N2 | C18 | 116.2° | 111.0° |
| C4 | N2 | C5 | 121.4° | 111.0° |
| C18 | N2 | C5 | 118.0° | 111.0° |
| N2 | C18 | H22 | 109.5° | 109.5° |
| N2 | C18 | H21 | 109.4° | 109.5° |
| N2 | C18 | H23 | 109.5° | 109.4° |
| N2 | C5 | C6 | 113.0° | 109.5° |
| N2 | C5 | H5 | 108.6° | 109.5° |
| N2 | C5 | H4 | 108.6° | 109.5° |
| C17 | N3 | C6 | 115.8° | 119.9° |
| C17 | N3 | C7 | 120.6° | 120.0° |
| N3 | C17 | H19 | 109.5° | 109.4° |
| N3 | C17 | H18 | 109.5° | 109.4° |
| N3 | C17 | H20 | 109.5° | 109.5° |
| C5 | C6 | N3 | 111.9° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.4° |
| C5 | C6 | H7 | 108.8° | 109.4° |
| C6 | C5 | H5 | 108.6° | 109.4° |
| C6 | C5 | H4 | 108.6° | 109.4° |
| C6 | N3 | C7 | 123.6° | 120.0° |
| N3 | C6 | H6 | 108.8° | 109.5° |
| N3 | C6 | H7 | 108.9° | 109.4° |
| N3 | C7 | O1 | 119.7° | 120.0° |
| N3 | C7 | C8 | 120.5° | 120.0° |
| O1 | C7 | C8 | 119.8° | 120.0° |
| C7 | C8 | C10 | 110.0° | 109.5° |
| C7 | C8 | O | 110.1° | 109.5° |
| C7 | C8 | C9 | 108.2° | 109.4° |
| C10 | C8 | O | 108.3° | 109.5° |
| C10 | C8 | C9 | 111.2° | 109.5° |
| C8 | C10 | H12 | 109.5° | 109.5° |
| C8 | C10 | H13 | 109.5° | 109.5° |
| C8 | C10 | H11 | 109.5° | 109.5° |
| O | C8 | C9 | 109.0° | 109.5° |
| C8 | O | C11 | 121.9° | 117.0° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.4° | 109.4° |
| O | C11 | C16 | 123.3° | 120.0° |
| O | C11 | C12 | 116.0° | 120.0° |
| C11 | C16 | C15 | 120.0° | 120.0° |
| C16 | C11 | C12 | 120.4° | 119.9° |
| C11 | C16 | H17 | 120.0° | 120.1° |
| C16 | C15 | C14 | 119.3° | 120.0° |
| C16 | C15 | H16 | 120.3° | 120.0° |
| C15 | C16 | H17 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H14 | 120.2° | 120.0° |
| C15 | C14 | C13 | 121.1° | 120.1° |
| C15 | C14 | CL | 119.2° | 120.0° |
| C14 | C15 | H16 | 120.3° | 120.0° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C12 | C13 | H15 | 120.3° | 120.0° |
| C13 | C12 | H14 | 120.2° | 120.0° |
| C13 | C14 | CL | 119.6° | 119.9° |
| C14 | C13 | H15 | 120.3° | 120.0° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 109.5° |
| H13 | C10 | H11 | 109.4° | 109.5° |
| H9 | C9 | H10 | 109.4° | 109.4° |
| H9 | C9 | H8 | 109.5° | 109.5° |
| H10 | C9 | H8 | 109.5° | 109.5° |
| H | N | H27 | 120.0° | 120.0° |
| H5 | C5 | H4 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H18 | C17 | H20 | 109.4° | 109.5° |
| H22 | C18 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.4° | 109.4° |
| H21 | C18 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | S | 13.4° | 0.1° |
| N | C | C1 | N1 | 178.3° | 179.9° |
| N | C | C1 | C2 | 159.7° | 180.0° |
| C | N | H | H27 | 180.0° | 179.9° |
| N | C | N1 | H1 | 178.5° | 179.9° |
| C22 | S | C1 | C | 172.1° | 179.9° |
| S | C22 | C21 | C3 | 179.4° | 180.0° |
| S | C22 | C21 | C20 | 178.0° | 179.7° |
| C22 | S | C1 | C2 | 1.9° | 0.1° |
| S | C22 | C3 | C2 | 1.3° | 0.1° |
| S | C22 | C3 | C4 | 177.7° | 179.9° |
| S | C22 | C21 | H26 | 1.9° | 0.0° |
| S | C1 | C | C2 | 173.1° | 180.0° |
| S | C1 | C | N1 | 168.2° | 180.0° |
| C1 | S | C22 | C21 | 178.8° | 180.0° |
| C1 | S | C22 | C3 | 1.8° | 0.0° |
| S | C1 | C2 | C3 | 1.5° | 0.3° |
| S | C1 | C2 | H3 | 178.5° | 180.0° |
| C | C1 | C2 | C3 | 172.2° | 179.8° |
| C | C1 | C2 | H3 | 7.8° | 0.0° |
| C1 | C | N | H | 178.2° | 0.1° |
| C1 | C | N | H27 | 1.8° | 180.0° |
| C1 | C | N1 | H1 | 0.0° | 0.0° |
| N1 | C | C1 | C2 | 18.6° | 0.0° |
| N1 | C | N | H | 0.0° | 180.0° |
| N1 | C | N | H27 | 180.0° | 0.1° |
| C22 | C21 | C20 | H26 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.4° | 0.3° |
| C21 | C22 | C3 | C2 | 179.2° | 179.9° |
| C21 | C22 | C3 | C4 | 1.7° | 0.1° |
| C22 | C21 | C20 | H25 | 179.6° | 179.8° |
| C20 | C21 | C22 | C3 | 1.3° | 0.3° |
| C21 | C20 | C19 | H25 | 180.0° | 179.9° |
| C21 | C20 | C19 | C4 | 0.1° | 0.1° |
| C21 | C20 | C19 | H24 | 179.9° | 179.9° |
| C22 | C3 | C2 | C1 | 0.1° | 0.3° |
| C22 | C3 | C2 | C4 | 178.8° | 180.0° |
| C22 | C3 | C4 | C19 | 1.4° | 0.0° |
| C22 | C3 | C4 | N2 | 175.7° | 180.0° |
| C22 | C3 | C2 | H3 | 179.9° | 180.0° |
| C3 | C22 | C21 | H26 | 178.7° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 178.9° | 179.7° |
| C20 | C19 | C4 | C3 | 0.6° | 0.0° |
| C20 | C19 | C4 | H24 | 180.0° | 180.0° |
| C20 | C19 | C4 | N2 | 176.4° | 180.0° |
| C19 | C20 | C21 | H26 | 179.6° | 180.0° |
| C2 | C3 | C4 | C19 | 179.9° | 180.0° |
| C2 | C3 | C4 | N2 | 3.0° | 0.0° |
| C3 | C4 | C19 | N2 | 177.0° | 180.0° |
| C3 | C4 | N2 | C18 | 56.4° | 116.0° |
| C3 | C4 | N2 | C5 | 147.5° | 120.0° |
| C4 | C3 | C2 | H3 | 1.1° | 0.0° |
| C3 | C4 | C19 | H24 | 179.4° | 180.0° |
| C19 | C4 | N2 | C18 | 126.5° | 63.9° |
| C19 | C4 | N2 | C5 | 29.6° | 60.0° |
| C4 | C19 | C20 | H25 | 179.9° | 180.0° |
| C4 | N2 | C18 | C5 | 156.9° | 123.9° |
| C4 | N2 | C5 | C6 | 100.9° | 170.0° |
| C4 | N2 | C5 | H5 | 138.6° | 70.0° |
| C4 | N2 | C5 | H4 | 19.6° | 50.0° |
| C4 | N2 | C18 | H22 | 180.0° | 60.0° |
| C4 | N2 | C18 | H21 | 60.0° | 180.0° |
| C4 | N2 | C18 | H23 | 60.0° | 60.0° |
| N2 | C4 | C19 | H24 | 3.6° | 0.1° |
| C18 | N2 | C5 | C6 | 54.8° | 66.0° |
| C18 | N2 | C5 | H5 | 65.7° | 53.9° |
| C18 | N2 | C5 | H4 | 175.3° | 174.0° |
| N2 | C18 | H22 | H21 | 120.0° | 120.1° |
| N2 | C18 | H22 | H23 | 120.0° | 120.0° |
| N2 | C18 | H21 | H23 | 120.0° | 120.0° |
| N2 | C5 | C6 | H5 | 120.5° | 120.0° |
| N2 | C5 | C6 | H4 | 120.5° | 120.0° |
| N2 | C5 | C6 | N3 | 96.7° | 180.0° |
| N2 | C5 | C6 | H6 | 142.9° | 60.0° |
| N2 | C5 | C6 | H7 | 23.6° | 60.0° |
| N2 | C5 | H5 | H4 | 118.4° | 120.0° |
| C5 | N2 | C18 | H22 | 23.1° | 176.1° |
| C5 | N2 | C18 | H21 | 97.0° | 56.0° |
| C5 | N2 | C18 | H23 | 143.1° | 64.0° |
| C17 | N3 | C6 | C5 | 124.6° | 90.0° |
| C17 | N3 | C6 | C7 | 178.7° | 179.9° |
| C17 | N3 | C7 | O1 | 92.6° | 176.9° |
| C17 | N3 | C7 | C8 | 86.2° | 3.1° |
| C17 | N3 | C6 | H6 | 115.0° | 30.0° |
| C17 | N3 | C6 | H7 | 4.2° | 150.0° |
| N3 | C17 | H19 | H18 | 120.0° | 119.9° |
| N3 | C17 | H19 | H20 | 120.0° | 120.0° |
| N3 | C17 | H18 | H20 | 120.0° | 120.0° |
| C5 | C6 | N3 | H6 | 120.4° | 120.0° |
| C5 | C6 | N3 | H7 | 120.3° | 120.0° |
| C5 | C6 | N3 | C7 | 54.2° | 89.9° |
| C5 | C6 | H6 | H7 | 118.9° | 120.0° |
| C6 | C5 | H5 | H4 | 118.4° | 120.0° |
| C6 | N3 | C7 | O1 | 86.0° | 3.0° |
| C6 | N3 | C7 | C8 | 95.1° | 176.9° |
| N3 | C6 | H6 | H7 | 118.9° | 120.0° |
| N3 | C6 | C5 | H5 | 23.8° | 60.0° |
| N3 | C6 | C5 | H4 | 142.8° | 60.0° |
| C6 | N3 | C17 | H19 | 180.0° | 92.2° |
| C6 | N3 | C17 | H18 | 60.0° | 147.8° |
| C6 | N3 | C17 | H20 | 60.0° | 27.8° |
| N3 | C7 | O1 | C8 | 178.9° | 179.9° |
| N3 | C7 | C8 | C10 | 33.1° | 72.2° |
| N3 | C7 | C8 | O | 86.2° | 167.8° |
| N3 | C7 | C8 | C9 | 154.8° | 47.8° |
| C7 | N3 | C6 | H6 | 66.2° | 150.0° |
| C7 | N3 | C6 | H7 | 174.5° | 30.0° |
| C7 | N3 | C17 | H19 | 1.2° | 87.9° |
| C7 | N3 | C17 | H18 | 121.3° | 32.1° |
| C7 | N3 | C17 | H20 | 118.8° | 152.1° |
| O1 | C7 | C8 | C10 | 145.8° | 107.9° |
| O1 | C7 | C8 | O | 94.9° | 12.1° |
| O1 | C7 | C8 | C9 | 24.1° | 132.1° |
| C7 | C8 | C10 | O | 120.4° | 120.0° |
| C7 | C8 | C10 | C9 | 119.8° | 120.0° |
| C7 | C8 | O | C9 | 118.5° | 120.0° |
| C7 | C8 | O | C11 | 68.1° | 61.4° |
| C7 | C8 | C10 | H12 | 180.0° | 64.8° |
| C7 | C8 | C10 | H13 | 60.0° | 175.2° |
| C7 | C8 | C10 | H11 | 60.0° | 55.2° |
| C7 | C8 | C9 | H9 | 180.0° | 47.9° |
| C7 | C8 | C9 | H10 | 60.0° | 167.9° |
| C7 | C8 | C9 | H8 | 60.0° | 72.1° |
| C10 | C8 | O | C9 | 121.2° | 120.0° |
| C10 | C8 | O | C11 | 171.6° | 58.6° |
| C8 | C10 | H12 | H13 | 120.0° | 120.0° |
| C8 | C10 | H12 | H11 | 120.0° | 120.0° |
| C8 | C10 | H13 | H11 | 120.0° | 120.0° |
| C10 | C8 | C9 | H9 | 59.1° | 167.9° |
| C10 | C8 | C9 | H10 | 60.9° | 72.1° |
| C10 | C8 | C9 | H8 | 179.1° | 47.9° |
| C8 | O | C11 | C16 | 32.1° | 7.5° |
| C8 | O | C11 | C12 | 153.5° | 173.3° |
| O | C8 | C10 | H12 | 59.6° | 175.1° |
| O | C8 | C10 | H13 | 60.5° | 55.1° |
| O | C8 | C10 | H11 | 179.6° | 64.9° |
| O | C8 | C9 | H9 | 60.3° | 72.1° |
| O | C8 | C9 | H10 | 179.7° | 47.9° |
| O | C8 | C9 | H8 | 59.7° | 167.9° |
| C9 | C8 | O | C11 | 50.4° | 178.6° |
| C9 | C8 | C10 | H12 | 60.2° | 55.1° |
| C9 | C8 | C10 | H13 | 179.8° | 64.9° |
| C9 | C8 | C10 | H11 | 59.8° | 175.1° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | H8 | 120.0° | 120.0° |
| C8 | C9 | H10 | H8 | 120.0° | 120.0° |
| O | C11 | C16 | C12 | 174.1° | 179.1° |
| O | C11 | C16 | C15 | 171.2° | 179.7° |
| O | C11 | C12 | C13 | 171.4° | 180.0° |
| O | C11 | C12 | H14 | 8.6° | 0.0° |
| O | C11 | C16 | H17 | 8.8° | 0.3° |
| C11 | C16 | C15 | H17 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C11 | C12 | C13 | 3.1° | 0.8° |
| C11 | C16 | C15 | H16 | 179.9° | 179.7° |
| C16 | C11 | C12 | H14 | 176.9° | 179.1° |
| C15 | C16 | C11 | C12 | 2.9° | 0.6° |
| C16 | C15 | C14 | H16 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 2.9° | 0.2° |
| C16 | C15 | C14 | CL | 173.7° | 179.8° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.6° |
| C11 | C12 | C13 | H15 | 179.7° | 179.4° |
| C12 | C11 | C16 | H17 | 177.1° | 179.5° |
| C15 | C14 | C13 | C12 | 2.7° | 0.0° |
| C15 | C14 | C13 | CL | 176.6° | 180.0° |
| C15 | C14 | C13 | H15 | 177.3° | 180.0° |
| C14 | C15 | C16 | H17 | 179.9° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL | 173.9° | 179.9° |
| C13 | C14 | C15 | H16 | 177.1° | 180.0° |
| C14 | C13 | C12 | H14 | 179.7° | 179.4° |
| CL | C14 | C15 | H16 | 6.3° | 0.0° |
| CL | C14 | C13 | H15 | 6.1° | 0.0° |
| H6 | C6 | C5 | H5 | 96.6° | 60.0° |
| H6 | C6 | C5 | H4 | 22.4° | 180.0° |
| H7 | C6 | C5 | H5 | 144.2° | 180.0° |
| H7 | C6 | C5 | H4 | 96.9° | 60.0° |
| H12 | C10 | H13 | H11 | 120.0° | 120.0° |
| H9 | C9 | H10 | H8 | 120.0° | 120.0° |
| H16 | C15 | C16 | H17 | 0.1° | 0.2° |
| H15 | C13 | C12 | H14 | 0.3° | 0.6° |
| H19 | C17 | H18 | H20 | 120.0° | 120.1° |
| H22 | C18 | H21 | H23 | 120.0° | 120.0° |
| H24 | C19 | C20 | H25 | 0.0° | 0.0° |
| H25 | C20 | C21 | H26 | 0.4° | 0.0° |
