A2V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S | doub | 1.42Å | 1.44Å | |
| C4 | C1 | sing | 1.51Å | 1.54Å | |
| C4 | S | sing | 1.81Å | 1.82Å | |
| C3 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | N2 | sing | 1.66Å | 1.75Å | |
| F2 | C7 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.40Å | 1.48Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C17 | sing | 1.51Å | 1.54Å | |
| C5 | F1 | sing | 1.35Å | 1.34Å | |
| C10 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.54Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.50Å | 1.54Å | |
| C14 | N1 | sing | 1.40Å | 1.48Å | |
| C19 | N1 | sing | 1.35Å | 1.50Å | |
| C19 | O2 | doub | 1.21Å | 1.23Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C20 | sing | 1.53Å | 1.55Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S | C4 | 107.5° | 110.6° |
| O3 | S | O1 | 108.9° | 121.1° |
| O3 | S | N2 | 106.3° | 104.3° |
| C1 | C4 | S | 118.8° | 109.4° |
| C4 | C1 | C3 | 120.7° | 120.0° |
| C4 | C1 | C2 | 118.9° | 119.9° |
| C1 | C4 | H3 | 107.1° | 109.5° |
| C1 | C4 | H4 | 107.1° | 109.6° |
| C4 | S | O1 | 108.1° | 110.6° |
| C4 | S | N2 | 116.7° | 104.4° |
| S | C4 | H3 | 107.1° | 109.4° |
| S | C4 | H4 | 107.1° | 109.4° |
| C1 | C3 | C7 | 118.7° | 120.1° |
| C3 | C1 | C2 | 120.4° | 120.0° |
| C1 | C3 | H2 | 120.7° | 120.0° |
| C3 | C7 | F2 | 120.1° | 120.1° |
| C3 | C7 | C6 | 121.1° | 120.0° |
| C7 | C3 | H2 | 120.7° | 120.0° |
| C1 | C2 | C5 | 120.0° | 120.0° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| O1 | S | N2 | 109.2° | 104.2° |
| S | N2 | C10 | 119.4° | 120.0° |
| S | N2 | H22 | 106.9° | 120.0° |
| F2 | C7 | C6 | 118.9° | 120.0° |
| C7 | C6 | C5 | 120.5° | 119.9° |
| C7 | C6 | C17 | 120.1° | 120.0° |
| C2 | C5 | C6 | 119.4° | 120.0° |
| C2 | C5 | F1 | 121.2° | 120.0° |
| C5 | C2 | H1 | 120.0° | 120.0° |
| N2 | C10 | C12 | 116.8° | 120.0° |
| N2 | C10 | C11 | 123.4° | 120.0° |
| C10 | N2 | H22 | 106.9° | 120.0° |
| C5 | C6 | C17 | 119.4° | 120.0° |
| C6 | C5 | F1 | 119.4° | 120.0° |
| C6 | C17 | H14 | 109.5° | 109.5° |
| C6 | C17 | H15 | 109.4° | 109.5° |
| C6 | C17 | H16 | 109.5° | 109.5° |
| C12 | C10 | C11 | 119.8° | 120.0° |
| C10 | C12 | C13 | 120.6° | 120.0° |
| C10 | C12 | H10 | 119.7° | 120.0° |
| C10 | C11 | C16 | 119.8° | 120.0° |
| C10 | C11 | H9 | 120.1° | 120.0° |
| C12 | C13 | C15 | 119.7° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | H10 | 119.7° | 120.0° |
| C11 | C16 | C14 | 120.6° | 120.0° |
| C16 | C11 | H9 | 120.1° | 120.0° |
| C11 | C16 | H13 | 119.7° | 120.0° |
| C15 | C13 | C14 | 119.9° | 119.9° |
| C13 | C15 | C18 | 106.6° | 109.5° |
| C13 | C15 | H11 | 110.2° | 109.5° |
| C13 | C15 | H12 | 110.2° | 109.5° |
| C13 | C14 | C16 | 118.7° | 120.0° |
| C13 | C14 | N1 | 119.7° | 119.9° |
| C15 | C18 | C19 | 108.9° | 109.9° |
| C18 | C15 | H11 | 110.2° | 109.4° |
| C18 | C15 | H12 | 110.2° | 109.4° |
| C15 | C18 | H17 | 109.6° | 109.4° |
| C15 | C18 | H18 | 109.6° | 109.4° |
| C16 | C14 | N1 | 121.5° | 120.1° |
| C14 | C16 | H13 | 119.7° | 120.0° |
| C18 | C19 | N1 | 120.2° | 120.7° |
| C18 | C19 | O2 | 117.8° | 119.7° |
| C19 | C18 | H17 | 109.6° | 109.4° |
| C19 | C18 | H18 | 109.6° | 109.4° |
| C14 | N1 | C19 | 113.1° | 120.4° |
| C14 | N1 | C9 | 111.4° | 119.8° |
| N1 | C19 | O2 | 121.9° | 119.6° |
| C19 | N1 | C9 | 116.9° | 119.8° |
| N1 | C9 | C8 | 113.8° | 109.5° |
| N1 | C9 | H7 | 108.4° | 109.4° |
| N1 | C9 | H8 | 108.4° | 109.5° |
| C9 | C8 | C20 | 107.8° | 109.5° |
| C9 | C8 | H5 | 109.9° | 109.6° |
| C9 | C8 | H6 | 109.9° | 109.5° |
| C8 | C9 | H7 | 108.4° | 109.5° |
| C8 | C9 | H8 | 108.4° | 109.5° |
| C20 | C8 | H5 | 109.9° | 109.5° |
| C20 | C8 | H6 | 109.9° | 109.4° |
| C8 | C20 | H19 | 109.5° | 109.5° |
| C8 | C20 | H20 | 109.5° | 109.5° |
| C8 | C20 | H21 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.4° |
| H14 | C17 | H15 | 109.5° | 109.5° |
| H14 | C17 | H16 | 109.4° | 109.4° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.3° |
| H19 | C20 | H20 | 109.5° | 109.5° |
| H19 | C20 | H21 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S | C4 | C1 | 130.9° | 71.0° |
| O3 | S | C4 | O1 | 117.4° | 136.8° |
| O3 | S | C4 | N2 | 119.2° | 111.6° |
| O3 | S | O1 | N2 | 115.7° | 116.7° |
| O3 | S | N2 | C10 | 172.6° | 52.4° |
| O3 | S | C4 | H3 | 9.6° | 49.0° |
| O3 | S | C4 | H4 | 107.8° | 168.9° |
| O3 | S | N2 | H22 | 66.0° | 127.5° |
| C1 | C4 | S | H3 | 121.3° | 120.0° |
| C1 | C4 | S | H4 | 121.3° | 120.1° |
| C4 | C1 | C3 | C2 | 177.5° | 179.7° |
| C4 | C1 | C3 | C7 | 179.0° | 179.7° |
| C1 | C4 | S | O1 | 111.7° | 65.8° |
| C1 | C4 | S | N2 | 11.7° | 177.4° |
| C4 | C1 | C2 | C5 | 179.2° | 179.7° |
| C4 | C1 | C2 | H1 | 0.8° | 0.3° |
| C4 | C1 | C3 | H2 | 1.0° | 0.3° |
| C1 | C4 | H3 | H4 | 115.8° | 120.1° |
| S | C4 | C1 | C3 | 60.7° | 90.3° |
| S | C4 | C1 | C2 | 121.8° | 90.1° |
| C4 | S | O1 | N2 | 127.9° | 111.7° |
| C4 | S | N2 | C10 | 67.5° | 63.6° |
| S | C4 | H3 | H4 | 115.8° | 119.9° |
| C4 | S | N2 | H22 | 53.8° | 116.4° |
| C1 | C3 | C7 | H2 | 180.0° | 180.0° |
| C1 | C3 | C7 | F2 | 179.3° | 180.0° |
| C1 | C3 | C7 | C6 | 0.6° | 0.1° |
| C3 | C1 | C2 | C5 | 1.6° | 0.0° |
| C3 | C1 | C2 | H1 | 178.3° | 180.0° |
| C3 | C1 | C4 | H3 | 60.6° | 29.7° |
| C3 | C1 | C4 | H4 | 178.0° | 149.7° |
| C7 | C3 | C1 | C2 | 1.5° | 0.0° |
| C3 | C7 | F2 | C6 | 179.9° | 180.0° |
| C3 | C7 | C6 | C5 | 0.1° | 0.1° |
| C3 | C7 | C6 | C17 | 180.0° | 180.0° |
| C1 | C2 | C5 | H1 | 180.0° | 179.9° |
| C1 | C2 | C5 | C6 | 0.9° | 0.0° |
| C1 | C2 | C5 | F1 | 179.1° | 179.9° |
| C2 | C1 | C3 | H2 | 178.5° | 180.0° |
| C2 | C1 | C4 | H3 | 116.9° | 150.0° |
| C2 | C1 | C4 | H4 | 0.5° | 30.0° |
| O1 | S | N2 | C10 | 55.3° | 179.7° |
| O1 | S | C4 | H3 | 127.0° | 174.2° |
| O1 | S | C4 | H4 | 9.6° | 54.3° |
| O1 | S | N2 | H22 | 176.7° | 0.4° |
| S | N2 | C10 | H22 | 121.4° | 179.9° |
| S | N2 | C10 | C12 | 133.0° | 104.6° |
| S | N2 | C10 | C11 | 48.8° | 75.1° |
| N2 | S | C4 | H3 | 109.6° | 62.6° |
| N2 | S | C4 | H4 | 133.0° | 57.3° |
| F2 | C7 | C6 | C5 | 180.0° | 179.9° |
| F2 | C7 | C6 | C17 | 0.0° | 0.0° |
| F2 | C7 | C3 | H2 | 0.7° | 0.0° |
| C7 | C6 | C5 | C2 | 0.1° | 0.1° |
| C7 | C6 | C5 | C17 | 180.0° | 179.9° |
| C7 | C6 | C5 | F1 | 179.9° | 180.0° |
| C6 | C7 | C3 | H2 | 179.4° | 180.0° |
| C7 | C6 | C17 | H14 | 90.0° | 89.9° |
| C7 | C6 | C17 | H15 | 150.0° | 30.1° |
| C7 | C6 | C17 | H16 | 30.0° | 150.1° |
| C2 | C5 | C6 | F1 | 180.0° | 179.9° |
| C2 | C5 | C6 | C17 | 179.9° | 180.0° |
| N2 | C10 | C12 | C11 | 178.3° | 179.7° |
| N2 | C10 | C12 | C13 | 179.0° | 179.7° |
| N2 | C10 | C11 | C16 | 179.1° | 179.7° |
| N2 | C10 | C11 | H9 | 0.8° | 0.3° |
| N2 | C10 | C12 | H10 | 1.0° | 0.3° |
| C6 | C5 | C2 | H1 | 179.1° | 180.0° |
| C5 | C6 | C17 | H14 | 90.0° | 90.0° |
| C5 | C6 | C17 | H15 | 30.0° | 150.0° |
| C5 | C6 | C17 | H16 | 150.0° | 30.0° |
| C17 | C6 | C5 | F1 | 0.1° | 0.1° |
| C6 | C17 | H14 | H15 | 120.0° | 120.0° |
| C6 | C17 | H14 | H16 | 120.0° | 120.1° |
| C6 | C17 | H15 | H16 | 120.0° | 120.0° |
| F1 | C5 | C2 | H1 | 0.9° | 0.0° |
| C10 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C10 | C11 | C16 | 1.0° | 0.0° |
| C10 | C12 | C13 | C15 | 179.1° | 180.0° |
| C10 | C12 | C13 | C14 | 0.5° | 0.0° |
| C12 | C10 | C11 | H9 | 179.0° | 180.0° |
| C12 | C10 | N2 | H22 | 11.6° | 75.5° |
| C11 | C10 | C12 | C13 | 0.7° | 0.0° |
| C10 | C11 | C16 | H9 | 180.0° | 180.0° |
| C10 | C11 | C16 | C14 | 0.1° | 0.0° |
| C11 | C10 | C12 | H10 | 179.2° | 180.0° |
| C10 | C11 | C16 | H13 | 179.9° | 179.9° |
| C11 | C10 | N2 | H22 | 170.2° | 104.8° |
| C12 | C13 | C15 | C14 | 178.6° | 180.0° |
| C12 | C13 | C15 | C18 | 134.5° | 146.0° |
| C12 | C13 | C14 | C16 | 1.4° | 0.0° |
| C12 | C13 | C14 | N1 | 179.1° | 180.0° |
| C12 | C13 | C15 | H11 | 15.0° | 93.9° |
| C12 | C13 | C15 | H12 | 105.9° | 26.0° |
| C11 | C16 | C14 | C13 | 1.1° | 0.0° |
| C11 | C16 | C14 | H13 | 180.0° | 179.9° |
| C11 | C16 | C14 | N1 | 178.8° | 180.0° |
| C13 | C15 | C18 | H11 | 119.6° | 120.1° |
| C13 | C15 | C18 | H12 | 119.5° | 120.1° |
| C15 | C13 | C14 | C16 | 180.0° | 180.0° |
| C13 | C15 | C18 | C19 | 58.4° | 48.7° |
| C15 | C13 | C14 | N1 | 2.3° | 0.0° |
| C15 | C13 | C12 | H10 | 0.9° | 0.1° |
| C13 | C15 | H11 | H12 | 121.3° | 120.0° |
| C13 | C15 | C18 | H17 | 61.5° | 168.8° |
| C13 | C15 | C18 | H18 | 178.3° | 71.5° |
| C14 | C13 | C15 | C18 | 44.1° | 34.0° |
| C13 | C14 | C16 | N1 | 177.7° | 180.0° |
| C13 | C14 | N1 | C19 | 31.2° | 18.5° |
| C13 | C14 | N1 | C9 | 165.3° | 161.5° |
| C14 | C13 | C12 | H10 | 179.5° | 180.0° |
| C14 | C13 | C15 | H11 | 163.6° | 86.0° |
| C14 | C13 | C15 | H12 | 75.4° | 154.0° |
| C13 | C14 | C16 | H13 | 178.9° | 179.9° |
| C15 | C18 | C19 | H17 | 119.9° | 120.1° |
| C15 | C18 | C19 | H18 | 119.9° | 120.2° |
| C15 | C18 | C19 | N1 | 33.4° | 35.3° |
| C15 | C18 | C19 | O2 | 144.0° | 144.7° |
| C18 | C15 | H11 | H12 | 121.3° | 119.9° |
| C15 | C18 | H17 | H18 | 120.2° | 119.8° |
| C16 | C14 | N1 | C19 | 151.1° | 161.5° |
| C16 | C14 | N1 | C9 | 17.0° | 18.5° |
| C14 | C16 | C11 | H9 | 179.9° | 180.0° |
| C18 | C19 | N1 | C14 | 11.9° | 0.8° |
| C18 | C19 | N1 | O2 | 177.3° | 180.0° |
| C18 | C19 | N1 | C9 | 143.3° | 179.2° |
| C19 | C18 | C15 | H11 | 178.0° | 71.4° |
| C19 | C18 | C15 | H12 | 61.1° | 168.8° |
| C19 | C18 | H17 | H18 | 120.3° | 119.8° |
| C14 | N1 | C19 | C9 | 131.4° | 180.0° |
| C14 | N1 | C19 | O2 | 170.8° | 179.2° |
| C14 | N1 | C9 | C8 | 97.7° | 89.9° |
| C14 | N1 | C9 | H7 | 141.7° | 30.0° |
| C14 | N1 | C9 | H8 | 23.0° | 150.0° |
| N1 | C14 | C16 | H13 | 1.3° | 0.1° |
| C19 | N1 | C9 | C8 | 34.6° | 90.0° |
| C19 | N1 | C9 | H7 | 86.1° | 150.0° |
| C19 | N1 | C9 | H8 | 155.2° | 30.0° |
| N1 | C19 | C18 | H17 | 86.5° | 155.4° |
| N1 | C19 | C18 | H18 | 153.3° | 84.9° |
| O2 | C19 | N1 | C9 | 39.4° | 0.8° |
| O2 | C19 | C18 | H17 | 96.1° | 24.7° |
| O2 | C19 | C18 | H18 | 24.1° | 95.1° |
| N1 | C9 | C8 | H7 | 120.7° | 119.9° |
| N1 | C9 | C8 | H8 | 120.6° | 120.0° |
| N1 | C9 | C8 | C20 | 156.0° | 180.0° |
| N1 | C9 | C8 | H5 | 84.3° | 60.0° |
| N1 | C9 | C8 | H6 | 36.2° | 60.1° |
| N1 | C9 | H7 | H8 | 118.0° | 120.0° |
| C9 | C8 | C20 | H5 | 119.8° | 120.1° |
| C9 | C8 | C20 | H6 | 119.8° | 120.0° |
| C9 | C8 | H5 | H6 | 120.8° | 120.0° |
| C8 | C9 | H7 | H8 | 118.0° | 120.0° |
| C9 | C8 | C20 | H19 | 180.0° | 59.9° |
| C9 | C8 | C20 | H20 | 60.0° | 60.1° |
| C9 | C8 | C20 | H21 | 60.0° | 180.0° |
| C20 | C8 | H5 | H6 | 120.7° | 119.9° |
| C20 | C8 | C9 | H7 | 35.3° | 60.1° |
| C20 | C8 | C9 | H8 | 83.4° | 59.9° |
| C8 | C20 | H19 | H20 | 120.0° | 120.0° |
| C8 | C20 | H19 | H21 | 120.0° | 120.1° |
| C8 | C20 | H20 | H21 | 120.0° | 120.0° |
| H5 | C8 | C9 | H7 | 155.1° | 60.0° |
| H5 | C8 | C9 | H8 | 36.3° | 180.0° |
| H5 | C8 | C20 | H19 | 60.2° | 180.0° |
| H5 | C8 | C20 | H20 | 179.7° | 60.0° |
| H5 | C8 | C20 | H21 | 59.7° | 59.9° |
| H6 | C8 | C9 | H7 | 84.5° | NaN° |
| H6 | C8 | C9 | H8 | 156.8° | 60.0° |
| H6 | C8 | C20 | H19 | 60.2° | 60.0° |
| H6 | C8 | C20 | H20 | 59.8° | 180.0° |
| H6 | C8 | C20 | H21 | 179.8° | 60.1° |
| H9 | C11 | C16 | H13 | 0.1° | 0.1° |
| H11 | C15 | C18 | H17 | 58.1° | 48.7° |
| H11 | C15 | C18 | H18 | 62.1° | 168.5° |
| H12 | C15 | C18 | H17 | 179.0° | 71.2° |
| H12 | C15 | C18 | H18 | 58.8° | 48.6° |
| H14 | C17 | H15 | H16 | 120.0° | 119.9° |
| H19 | C20 | H20 | H21 | 119.9° | 120.0° |
