X2V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | S | sing | 1.61Å | 1.56Å | |
| O3 | S | doub | 1.42Å | 1.40Å | |
| S | O1 | sing | 1.52Å | 1.62Å | |
| 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 | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| O6 | C17 | doub | 1.22Å | 1.22Å | |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O4 | sing | 1.36Å | 1.36Å | |
| C6 | O | sing | 1.36Å | 1.38Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C12 | O4 | sing | 1.43Å | 1.43Å | |
| C17 | N1 | sing | 1.35Å | 1.38Å | |
| C17 | N2 | sing | 1.35Å | 1.38Å | |
| N1 | C14 | sing | 1.37Å | 1.37Å | |
| N2 | C16 | sing | 1.35Å | 1.38Å | |
| O | C5 | sing | 1.36Å | 1.38Å | |
| C18 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.42Å | 1.43Å | |
| C16 | O5 | doub | 1.22Å | 1.24Å | |
| C19 | C20 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.43Å | 1.44Å | |
| C | N | trip | 1.14Å | 1.14Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | S | O3 | 106.6° | 106.4° |
| F | S | O1 | 97.7° | 107.2° |
| F | S | O2 | 106.8° | 106.4° |
| O3 | S | O1 | 110.2° | 106.4° |
| O3 | S | O2 | 124.2° | 123.2° |
| O1 | S | O2 | 108.0° | 106.3° |
| S | O1 | C9 | 125.8° | 114.0° |
| O1 | C9 | C8 | 120.2° | 120.0° |
| O1 | C9 | C10 | 119.0° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C9 | C8 | C7 | 119.9° | 120.1° |
| C9 | C8 | H3 | 120.0° | 119.9° |
| C9 | C10 | C11 | 119.2° | 119.9° |
| C9 | C10 | H4 | 120.4° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.1° |
| C8 | C7 | H2 | 120.3° | 119.9° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| C10 | C11 | C6 | 120.4° | 119.9° |
| C10 | C11 | O4 | 127.7° | 120.0° |
| C11 | C10 | H4 | 120.4° | 120.1° |
| C7 | C6 | C11 | 120.2° | 119.9° |
| C7 | C6 | O | 128.1° | 120.1° |
| C6 | C7 | H2 | 120.2° | 120.0° |
| O6 | C17 | N1 | 122.9° | 119.5° |
| O6 | C17 | N2 | 122.4° | 119.5° |
| C6 | C11 | O4 | 111.8° | 120.0° |
| C11 | C6 | O | 111.7° | 120.0° |
| C11 | O4 | C12 | 119.1° | 117.0° |
| C6 | O | C5 | 120.0° | 118.0° |
| C12 | C13 | N1 | 112.3° | 109.5° |
| C13 | C12 | O4 | 109.4° | 109.5° |
| C13 | C12 | H5 | 109.5° | 109.5° |
| C13 | C12 | H6 | 109.5° | 109.5° |
| C12 | C13 | H10 | 108.8° | 109.5° |
| C12 | C13 | H11 | 108.8° | 109.5° |
| C13 | N1 | C17 | 118.2° | 119.7° |
| C13 | N1 | C14 | 120.2° | 119.7° |
| N1 | C13 | H10 | 108.8° | 109.5° |
| N1 | C13 | H11 | 108.8° | 109.4° |
| O4 | C12 | H5 | 109.5° | 109.5° |
| O4 | C12 | H6 | 109.5° | 109.5° |
| N1 | C17 | N2 | 114.7° | 121.0° |
| C17 | N1 | C14 | 121.6° | 120.6° |
| C17 | N2 | C16 | 126.9° | 120.2° |
| C17 | N2 | H16 | 116.5° | 119.9° |
| N1 | C14 | C15 | 122.5° | 119.7° |
| N1 | C14 | H7 | 118.8° | 120.2° |
| N2 | C16 | C15 | 114.7° | 119.4° |
| N2 | C16 | O5 | 119.8° | 120.2° |
| C16 | N2 | H16 | 116.5° | 119.9° |
| O | C5 | C18 | 123.1° | 120.2° |
| O | C5 | C4 | 115.5° | 120.3° |
| C5 | C18 | C19 | 119.7° | 120.8° |
| C18 | C5 | C4 | 121.4° | 119.5° |
| C5 | C18 | H13 | 120.2° | 119.6° |
| C18 | C19 | C20 | 121.2° | 121.0° |
| C19 | C18 | H13 | 120.2° | 119.6° |
| C18 | C19 | H14 | 119.4° | 119.4° |
| C14 | C15 | C16 | 119.6° | 119.1° |
| C15 | C14 | H7 | 118.7° | 120.1° |
| C14 | C15 | H12 | 120.2° | 120.4° |
| C5 | C4 | C3 | 123.5° | 121.0° |
| C5 | C4 | C21 | 118.1° | 119.2° |
| C15 | C16 | O5 | 125.5° | 120.3° |
| C16 | C15 | H12 | 120.2° | 120.4° |
| C19 | C20 | C21 | 120.7° | 120.0° |
| C19 | C20 | H8 | 119.6° | 120.0° |
| C20 | C19 | H14 | 119.4° | 119.5° |
| C3 | C4 | C21 | 118.4° | 119.7° |
| C4 | C3 | C2 | 121.3° | 120.1° |
| C4 | C3 | H15 | 119.4° | 119.9° |
| C4 | C21 | C20 | 118.9° | 119.5° |
| C4 | C21 | C22 | 119.0° | 119.5° |
| C3 | C2 | C1 | 120.7° | 120.8° |
| C3 | C2 | H1 | 119.7° | 119.6° |
| C2 | C3 | H15 | 119.4° | 120.0° |
| C20 | C21 | C22 | 122.1° | 121.1° |
| C21 | C20 | H8 | 119.7° | 120.0° |
| C21 | C22 | C1 | 120.8° | 119.5° |
| C21 | C22 | H9 | 119.6° | 120.2° |
| C2 | C1 | C22 | 119.9° | 120.5° |
| C2 | C1 | C | 119.9° | 119.7° |
| C1 | C2 | H1 | 119.6° | 119.6° |
| C22 | C1 | C | 120.0° | 119.8° |
| C1 | C22 | H9 | 119.6° | 120.3° |
| C1 | C | N | 178.3° | 180.0° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | S | O3 | O1 | 105.0° | 114.1° |
| F | S | O3 | O2 | 124.5° | 123.0° |
| F | S | O1 | O2 | 110.5° | 113.5° |
| F | S | O1 | C9 | 130.5° | 81.4° |
| O3 | S | O1 | O2 | 138.6° | 132.9° |
| O3 | S | O1 | C9 | 118.6° | 165.0° |
| S | O1 | C9 | C8 | 113.1° | 90.0° |
| S | O1 | C9 | C10 | 64.2° | 90.0° |
| O2 | S | O1 | C9 | 19.9° | 32.1° |
| O1 | C9 | C8 | C10 | 177.3° | 180.0° |
| O1 | C9 | C8 | C7 | 175.8° | 180.0° |
| O1 | C9 | C10 | C11 | 176.1° | 179.7° |
| O1 | C9 | C8 | H3 | 4.2° | 0.0° |
| O1 | C9 | C10 | H4 | 3.9° | 0.2° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.3° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H2 | 179.9° | 179.8° |
| C8 | C9 | C10 | H4 | 178.8° | 179.8° |
| C10 | C9 | C8 | C7 | 1.5° | 0.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.4° |
| C9 | C10 | C11 | C6 | 0.6° | 0.6° |
| C9 | C10 | C11 | O4 | 174.9° | 179.5° |
| C10 | C9 | C8 | H3 | 178.4° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.8° |
| C8 | C7 | C6 | C11 | 1.8° | 0.3° |
| C8 | C7 | C6 | O | 178.0° | 179.7° |
| C10 | C11 | C6 | C7 | 2.1° | 0.6° |
| C10 | C11 | C6 | O4 | 176.1° | 179.9° |
| C10 | C11 | C6 | O | 177.7° | 179.4° |
| C10 | C11 | O4 | C12 | 37.5° | 0.0° |
| C7 | C6 | C11 | O | 179.9° | 180.0° |
| C7 | C6 | C11 | O4 | 174.0° | 179.5° |
| C7 | C6 | O | C5 | 75.0° | 94.3° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| O6 | C17 | N1 | C13 | 7.4° | 0.0° |
| O6 | C17 | N1 | N2 | 176.7° | 179.5° |
| O6 | C17 | N1 | C14 | 174.6° | 180.0° |
| O6 | C17 | N2 | C16 | 175.5° | 179.7° |
| O6 | C17 | N2 | H16 | 4.5° | 0.5° |
| C6 | C11 | O4 | C12 | 146.8° | 180.0° |
| C11 | C6 | O | C5 | 104.8° | 85.7° |
| C11 | C6 | C7 | H2 | 178.1° | 180.0° |
| C6 | C11 | C10 | H4 | 179.4° | 179.9° |
| O4 | C11 | C6 | O | 6.1° | 0.5° |
| C11 | O4 | C12 | C13 | 116.3° | 180.0° |
| O4 | C11 | C10 | H4 | 5.1° | 0.0° |
| C11 | O4 | C12 | H5 | 3.6° | 60.0° |
| C11 | O4 | C12 | H6 | 123.7° | 60.0° |
| C6 | O | C5 | C18 | 17.3° | 5.2° |
| C6 | O | C5 | C4 | 160.9° | 174.7° |
| O | C6 | C7 | H2 | 2.0° | 0.1° |
| C12 | C13 | N1 | H10 | 120.5° | 120.0° |
| C12 | C13 | N1 | H11 | 120.4° | 120.0° |
| C13 | C12 | O4 | H5 | 120.0° | 120.0° |
| C13 | C12 | O4 | H6 | 120.0° | 120.0° |
| C12 | C13 | N1 | C17 | 152.3° | 90.0° |
| C12 | C13 | N1 | C14 | 25.8° | 90.0° |
| C13 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H10 | H11 | 118.7° | 120.0° |
| N1 | C13 | C12 | O4 | 49.9° | 65.0° |
| C13 | N1 | C17 | C14 | 178.0° | 179.9° |
| C13 | N1 | C17 | N2 | 175.8° | 179.5° |
| C13 | N1 | C14 | C15 | 176.1° | 179.9° |
| N1 | C13 | C12 | H5 | 169.9° | 175.0° |
| N1 | C13 | C12 | H6 | 70.1° | 55.0° |
| C13 | N1 | C14 | H7 | 3.9° | 0.3° |
| N1 | C13 | H10 | H11 | 118.7° | 120.0° |
| O4 | C12 | H5 | H6 | 120.0° | 120.0° |
| O4 | C12 | C13 | H10 | 170.3° | 175.0° |
| O4 | C12 | C13 | H11 | 70.5° | 55.0° |
| N1 | C17 | N2 | C16 | 1.2° | 0.8° |
| C17 | N1 | C14 | C15 | 1.8° | 0.1° |
| C17 | N1 | C14 | H7 | 178.2° | 179.7° |
| C17 | N1 | C13 | H10 | 87.3° | 30.0° |
| C17 | N1 | C13 | H11 | 31.9° | 150.0° |
| N1 | C17 | N2 | H16 | 178.8° | 180.0° |
| N2 | C17 | N1 | C14 | 2.1° | 0.5° |
| C17 | N2 | C16 | H16 | 180.0° | 179.3° |
| C17 | N2 | C16 | C15 | 0.1° | 0.4° |
| C17 | N2 | C16 | O5 | 178.9° | 179.5° |
| N1 | C14 | C15 | H7 | 180.0° | 179.6° |
| N1 | C14 | C15 | C16 | 0.3° | 0.4° |
| C14 | N1 | C13 | H10 | 94.7° | 150.0° |
| C14 | N1 | C13 | H11 | 146.2° | 30.0° |
| N1 | C14 | C15 | H12 | 179.7° | 179.7° |
| N2 | C16 | C15 | C14 | 0.6° | 0.1° |
| N2 | C16 | C15 | O5 | 178.9° | 179.9° |
| N2 | C16 | C15 | H12 | 179.4° | 180.0° |
| O | C5 | C18 | C4 | 178.1° | 180.0° |
| O | C5 | C18 | C19 | 177.8° | 180.0° |
| O | C5 | C4 | C3 | 1.2° | 0.1° |
| O | C5 | C4 | C21 | 177.5° | 179.8° |
| O | C5 | C18 | H13 | 2.2° | 0.0° |
| C5 | C18 | C19 | H13 | 180.0° | 180.0° |
| C5 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C5 | C4 | C3 | 179.5° | 180.0° |
| C18 | C5 | C4 | C21 | 0.7° | 0.3° |
| C5 | C18 | C19 | H14 | 179.9° | 180.0° |
| C19 | C18 | C5 | C4 | 0.3° | 0.1° |
| C18 | C19 | C20 | H14 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C18 | C19 | C20 | H8 | 180.0° | 179.8° |
| C14 | C15 | C16 | H12 | 180.0° | 179.8° |
| C14 | C15 | C16 | O5 | 178.3° | 180.0° |
| C5 | C4 | C3 | C21 | 178.7° | 179.7° |
| C5 | C4 | C3 | C2 | 177.6° | 180.0° |
| C5 | C4 | C21 | C20 | 0.8° | 0.3° |
| C5 | C4 | C21 | C22 | 177.7° | 180.0° |
| C4 | C5 | C18 | H13 | 179.7° | 180.0° |
| C5 | C4 | C3 | H15 | 2.5° | 0.3° |
| C16 | C15 | C14 | H7 | 179.7° | 180.0° |
| C15 | C16 | N2 | H16 | 179.9° | 179.7° |
| O5 | C16 | C15 | H12 | 1.7° | 0.1° |
| O5 | C16 | N2 | H16 | 1.1° | 0.2° |
| C19 | C20 | C21 | C4 | 0.5° | 0.0° |
| C19 | C20 | C21 | H8 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 178.0° | 179.8° |
| C20 | C19 | C18 | H13 | 179.9° | 179.8° |
| C4 | C3 | C2 | H15 | 180.0° | 179.7° |
| C3 | C4 | C21 | C20 | 179.6° | 180.0° |
| C3 | C4 | C21 | C22 | 1.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C21 | C4 | C3 | C2 | 1.2° | 0.3° |
| C4 | C21 | C20 | C22 | 178.5° | 179.7° |
| C4 | C21 | C22 | C1 | 0.7° | 0.1° |
| C4 | C21 | C20 | H8 | 179.5° | 180.0° |
| C4 | C21 | C22 | H9 | 179.4° | 180.0° |
| C21 | C4 | C3 | H15 | 178.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C22 | 2.3° | 0.2° |
| C3 | C2 | C1 | C | 172.0° | 180.0° |
| C20 | C21 | C22 | C1 | 177.8° | 179.8° |
| C20 | C21 | C22 | H9 | 2.2° | 0.3° |
| C21 | C20 | C19 | H14 | 180.0° | 180.0° |
| C21 | C22 | C1 | C2 | 2.3° | 0.2° |
| C21 | C22 | C1 | H9 | 180.0° | 180.0° |
| C21 | C22 | C1 | C | 171.9° | 180.0° |
| C22 | C21 | C20 | H8 | 2.0° | 0.3° |
| C2 | C1 | C22 | C | 174.3° | 179.8° |
| C2 | C1 | C | N | 51.1° | 123.8° |
| C2 | C1 | C22 | H9 | 177.7° | 179.7° |
| C1 | C2 | C3 | H15 | 179.5° | 179.7° |
| C22 | C1 | C | N | 123.1° | 56.5° |
| C22 | C1 | C2 | H1 | 177.7° | 179.8° |
| C | C1 | C2 | H1 | 8.0° | 0.0° |
| C | C1 | C22 | H9 | 8.1° | 0.0° |
| H1 | C2 | C3 | H15 | 0.5° | 0.3° |
| H2 | C7 | C8 | H3 | 0.0° | 0.2° |
| H5 | C12 | C13 | H10 | 69.7° | 55.0° |
| H5 | C12 | C13 | H11 | 49.5° | 65.0° |
| H6 | C12 | C13 | H10 | 50.3° | 65.0° |
| H6 | C12 | C13 | H11 | 169.5° | 175.0° |
| H7 | C14 | C15 | H12 | 0.3° | 0.1° |
| H8 | C20 | C19 | H14 | 0.0° | 0.1° |
| H13 | C18 | C19 | H14 | 0.1° | 0.1° |
