X2S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.40Å | |
| S | O1 | sing | 1.52Å | 1.65Å | |
| S | O2 | doub | 1.42Å | 1.40Å | |
| O1 | C9 | sing | 1.36Å | 1.42Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| O6 | C17 | doub | 1.22Å | 1.22Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.37Å | |
| C11 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| O4 | C12 | sing | 1.43Å | 1.43Å | |
| C6 | O | sing | 1.36Å | 1.39Å | |
| C17 | N2 | sing | 1.35Å | 1.38Å | |
| C17 | N1 | sing | 1.35Å | 1.38Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | N1 | sing | 1.47Å | 1.48Å | |
| N2 | C16 | sing | 1.35Å | 1.38Å | |
| N1 | C14 | sing | 1.37Å | 1.37Å | |
| O | C5 | sing | 1.36Å | 1.39Å | |
| C16 | O5 | doub | 1.22Å | 1.24Å | |
| C16 | C15 | sing | 1.42Å | 1.43Å | |
| C14 | C15 | doub | 1.35Å | 1.35Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.74Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.44Å | |
| C | N | trip | 1.14Å | 1.14Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| S | F1 | sing | 1.61Å | 1.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | O1 | 108.4° | 106.4° |
| O3 | S | O2 | 121.4° | 123.2° |
| O3 | S | F1 | 116.6° | 106.4° |
| O1 | S | O2 | 110.2° | 106.4° |
| S | O1 | C9 | 131.2° | 114.0° |
| O1 | S | F1 | 108.2° | 107.2° |
| O2 | S | F1 | 90.8° | 106.4° |
| O1 | C9 | C8 | 119.8° | 120.0° |
| O1 | C9 | C10 | 119.2° | 120.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.1° |
| C9 | C8 | H12 | 120.0° | 119.9° |
| C9 | C10 | C11 | 119.5° | 120.0° |
| C9 | C10 | H1 | 120.3° | 120.0° |
| C8 | C7 | C6 | 119.8° | 120.1° |
| C8 | C7 | H11 | 120.1° | 119.9° |
| C7 | C8 | H12 | 120.1° | 120.0° |
| C10 | C11 | O4 | 123.7° | 120.0° |
| C10 | C11 | C6 | 119.9° | 119.9° |
| C11 | C10 | H1 | 120.3° | 120.0° |
| O6 | C17 | N2 | 122.5° | 119.5° |
| O6 | C17 | N1 | 123.7° | 119.5° |
| C7 | C6 | C11 | 119.8° | 120.0° |
| C7 | C6 | O | 123.4° | 120.0° |
| C6 | C7 | H11 | 120.1° | 120.0° |
| O4 | C11 | C6 | 115.5° | 120.1° |
| C11 | O4 | C12 | 119.5° | 117.0° |
| C11 | C6 | O | 116.8° | 120.0° |
| O4 | C12 | C13 | 108.2° | 109.4° |
| O4 | C12 | H2 | 109.8° | 109.5° |
| O4 | C12 | H3 | 109.8° | 109.5° |
| C6 | O | C5 | 123.2° | 118.0° |
| N2 | C17 | N1 | 113.8° | 120.9° |
| C17 | N2 | C16 | 127.5° | 120.2° |
| C17 | N2 | H13 | 116.2° | 119.9° |
| C17 | N1 | C13 | 117.7° | 119.7° |
| C17 | N1 | C14 | 122.3° | 120.6° |
| C12 | C13 | N1 | 112.4° | 109.4° |
| C13 | C12 | H2 | 109.8° | 109.4° |
| C13 | C12 | H3 | 109.8° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| C12 | C13 | H5 | 108.7° | 109.5° |
| C13 | N1 | C14 | 120.0° | 119.7° |
| N1 | C13 | H4 | 108.7° | 109.4° |
| N1 | C13 | H5 | 108.8° | 109.5° |
| N2 | C16 | O5 | 119.7° | 120.3° |
| N2 | C16 | C15 | 114.6° | 119.4° |
| C16 | N2 | H13 | 116.3° | 119.8° |
| N1 | C14 | C15 | 122.2° | 119.7° |
| N1 | C14 | H6 | 118.9° | 120.1° |
| O | C5 | C4 | 119.6° | 120.0° |
| O | C5 | C18 | 118.7° | 120.0° |
| O5 | C16 | C15 | 125.7° | 120.2° |
| C16 | C15 | C14 | 119.6° | 119.1° |
| C16 | C15 | H7 | 120.2° | 120.5° |
| C15 | C14 | H6 | 118.9° | 120.2° |
| C14 | C15 | H7 | 120.2° | 120.4° |
| C5 | C4 | C3 | 118.2° | 120.2° |
| C4 | C5 | C18 | 121.6° | 120.1° |
| C5 | C4 | H10 | 120.9° | 119.9° |
| C4 | C3 | CL | 119.0° | 119.9° |
| C4 | C3 | C2 | 121.9° | 120.2° |
| C3 | C4 | H10 | 120.9° | 119.9° |
| C5 | C18 | C1 | 118.8° | 119.8° |
| C5 | C18 | H8 | 120.6° | 120.1° |
| CL | C3 | C2 | 119.2° | 119.9° |
| C3 | C2 | C1 | 119.3° | 120.0° |
| C3 | C2 | H9 | 120.3° | 120.0° |
| C18 | C1 | C2 | 120.2° | 119.8° |
| C18 | C1 | C | 119.6° | 120.1° |
| C1 | C18 | H8 | 120.6° | 120.1° |
| C2 | C1 | C | 120.1° | 120.1° |
| C1 | C2 | H9 | 120.3° | 120.0° |
| C1 | C | N | 178.0° | 180.0° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | O1 | O2 | 134.9° | 132.9° |
| O3 | S | O1 | F1 | 127.2° | 113.5° |
| O3 | S | O2 | F1 | 122.2° | 123.0° |
| O3 | S | O1 | C9 | 147.1° | 32.1° |
| O1 | S | O2 | F1 | 109.7° | 114.0° |
| S | O1 | C9 | C8 | 120.6° | 90.0° |
| S | O1 | C9 | C10 | 54.5° | 90.6° |
| O2 | S | O1 | C9 | 12.2° | 165.0° |
| O1 | C9 | C8 | C10 | 175.1° | 179.4° |
| O1 | C9 | C8 | C7 | 170.7° | 180.0° |
| O1 | C9 | C10 | C11 | 173.4° | 180.0° |
| O1 | C9 | C10 | H1 | 6.6° | 0.3° |
| O1 | C9 | C8 | H12 | 9.3° | 0.3° |
| C9 | O1 | S | F1 | 85.7° | 81.5° |
| C9 | C8 | C7 | H12 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 1.7° | 0.6° |
| C9 | C8 | C7 | C6 | 2.1° | 0.3° |
| C8 | C9 | C10 | H1 | 178.3° | 179.7° |
| C9 | C8 | C7 | H11 | 178.0° | 179.7° |
| C10 | C9 | C8 | C7 | 4.3° | 0.6° |
| C9 | C10 | C11 | H1 | 180.0° | 179.7° |
| C9 | C10 | C11 | O4 | 165.5° | 179.8° |
| C9 | C10 | C11 | C6 | 3.1° | 0.3° |
| C10 | C9 | C8 | H12 | 175.7° | 179.7° |
| C8 | C7 | C6 | H11 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 2.7° | 0.1° |
| C8 | C7 | C6 | O | 177.7° | 179.9° |
| C10 | C11 | C6 | C7 | 5.3° | 0.1° |
| C10 | C11 | O4 | C6 | 169.0° | 179.9° |
| C10 | C11 | O4 | C12 | 78.2° | 0.1° |
| C10 | C11 | C6 | O | 175.1° | 179.9° |
| O6 | C17 | N2 | N1 | 179.9° | 179.3° |
| O6 | C17 | N1 | C13 | 2.3° | 0.2° |
| O6 | C17 | N2 | C16 | 179.8° | 180.0° |
| O6 | C17 | N1 | C14 | 179.3° | 179.8° |
| O6 | C17 | N2 | H13 | 0.2° | 0.7° |
| C7 | C6 | C11 | O4 | 164.1° | 180.0° |
| C7 | C6 | C11 | O | 179.6° | 180.0° |
| C7 | C6 | O | C5 | 61.1° | 6.2° |
| C6 | C7 | C8 | H12 | 178.0° | 180.0° |
| O4 | C11 | C6 | O | 15.5° | 0.0° |
| C11 | O4 | C12 | C13 | 150.5° | 179.9° |
| O4 | C11 | C10 | H1 | 14.5° | 0.1° |
| C11 | O4 | C12 | H2 | 89.6° | 60.0° |
| C11 | O4 | C12 | H3 | 30.8° | 60.1° |
| C6 | C11 | O4 | C12 | 112.8° | 180.0° |
| C11 | C6 | O | C5 | 119.3° | 173.8° |
| C6 | C11 | C10 | H1 | 176.9° | 180.0° |
| C11 | C6 | C7 | H11 | 177.3° | 180.0° |
| O4 | C12 | C13 | H2 | 119.8° | 120.0° |
| O4 | C12 | C13 | H3 | 119.8° | 120.0° |
| O4 | C12 | C13 | N1 | 48.8° | 65.0° |
| O4 | C12 | H2 | H3 | 120.6° | 120.1° |
| O4 | C12 | C13 | H4 | 169.3° | 175.0° |
| O4 | C12 | C13 | H5 | 71.6° | 55.0° |
| C6 | O | C5 | C4 | 29.4° | 112.3° |
| C6 | O | C5 | C18 | 154.6° | 67.9° |
| O | C6 | C7 | H11 | 2.3° | 0.0° |
| N2 | C17 | N1 | C13 | 177.8° | 179.5° |
| C17 | N2 | C16 | H13 | 180.0° | 179.2° |
| N2 | C17 | N1 | C14 | 0.6° | 0.5° |
| C17 | N2 | C16 | O5 | 179.0° | 179.5° |
| C17 | N2 | C16 | C15 | 0.4° | 0.5° |
| C17 | N1 | C13 | C12 | 131.8° | 90.0° |
| C17 | N1 | C13 | C14 | 178.5° | 180.0° |
| N1 | C17 | N2 | C16 | 0.1° | 0.7° |
| C17 | N1 | C14 | C15 | 0.6° | 0.1° |
| C17 | N1 | C13 | H4 | 107.8° | 30.0° |
| C17 | N1 | C13 | H5 | 11.3° | 150.0° |
| C17 | N1 | C14 | H6 | 179.4° | 179.7° |
| N1 | C17 | N2 | H13 | 179.9° | 180.0° |
| C12 | C13 | N1 | H4 | 120.4° | 120.0° |
| C12 | C13 | N1 | H5 | 120.4° | 120.0° |
| C12 | C13 | N1 | C14 | 49.8° | 90.0° |
| C13 | C12 | H2 | H3 | 120.6° | 120.0° |
| C12 | C13 | H4 | H5 | 118.6° | 120.0° |
| C13 | N1 | C14 | C15 | 177.8° | 180.0° |
| N1 | C13 | C12 | H2 | 71.0° | 175.0° |
| N1 | C13 | C12 | H3 | 168.6° | 55.0° |
| N1 | C13 | H4 | H5 | 118.7° | 120.0° |
| C13 | N1 | C14 | H6 | 2.2° | 0.3° |
| N2 | C16 | O5 | C15 | 179.4° | 180.0° |
| N2 | C16 | C15 | C14 | 0.5° | 0.0° |
| N2 | C16 | C15 | H7 | 179.5° | 180.0° |
| N1 | C14 | C15 | C16 | 0.0° | 0.3° |
| N1 | C14 | C15 | H6 | 180.0° | 179.7° |
| C14 | N1 | C13 | H4 | 70.7° | 150.0° |
| C14 | N1 | C13 | H5 | 170.2° | 30.0° |
| N1 | C14 | C15 | H7 | 180.0° | 179.7° |
| O | C5 | C4 | C18 | 175.8° | 179.8° |
| O | C5 | C4 | C3 | 175.2° | 180.0° |
| O | C5 | C18 | C1 | 174.3° | 179.7° |
| O | C5 | C18 | H8 | 5.7° | 0.2° |
| O | C5 | C4 | H10 | 4.8° | 0.3° |
| O5 | C16 | C15 | C14 | 178.9° | 180.0° |
| O5 | C16 | C15 | H7 | 1.1° | 0.0° |
| O5 | C16 | N2 | H13 | 1.0° | 0.3° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | N2 | H13 | 179.5° | 179.7° |
| C5 | C4 | C3 | H10 | 180.0° | 179.7° |
| C5 | C4 | C3 | CL | 179.3° | 179.8° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C4 | C5 | C18 | C1 | 1.5° | 0.1° |
| C4 | C5 | C18 | H8 | 178.5° | 180.0° |
| C3 | C4 | C5 | C18 | 0.6° | 0.2° |
| C4 | C3 | CL | C2 | 179.3° | 179.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.1° |
| C4 | C3 | C2 | H9 | 179.7° | 180.0° |
| C5 | C18 | C1 | H8 | 180.0° | 180.0° |
| C5 | C18 | C1 | C2 | 1.9° | 0.3° |
| C5 | C18 | C1 | C | 174.0° | 180.0° |
| C18 | C5 | C4 | H10 | 179.4° | 180.0° |
| CL | C3 | C2 | C1 | 179.0° | 180.0° |
| CL | C3 | C2 | H9 | 1.0° | 0.1° |
| CL | C3 | C4 | H10 | 0.7° | 0.0° |
| C3 | C2 | C1 | C18 | 1.3° | 0.2° |
| C3 | C2 | C1 | H9 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 174.6° | 179.9° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C18 | C1 | C2 | C | 175.8° | 179.8° |
| C18 | C1 | C | N | 149.7° | 178.1° |
| C18 | C1 | C2 | H9 | 178.8° | 179.7° |
| C2 | C1 | C | N | 26.2° | 2.2° |
| C2 | C1 | C18 | H8 | 178.1° | 179.8° |
| C | C1 | C18 | H8 | 6.0° | 0.0° |
| C | C1 | C2 | H9 | 5.4° | 0.1° |
| H2 | C12 | C13 | H4 | 49.5° | 55.1° |
| H2 | C12 | C13 | H5 | 168.6° | 65.0° |
| H3 | C12 | C13 | H4 | 70.9° | 65.0° |
| H3 | C12 | C13 | H5 | 48.1° | 175.0° |
| H6 | C14 | C15 | H7 | 0.0° | 0.1° |
| H11 | C7 | C8 | H12 | 2.0° | 0.0° |
