RXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C23 | sing | 1.74Å | 1.74Å | |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| O2 | C12 | doub | 1.22Å | 1.23Å | |
| C25 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| F | C | sing | 1.35Å | 1.35Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C17 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | F1 | sing | 1.35Å | 1.35Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.42Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| C13 | C19 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| S | O | doub | 1.42Å | 1.42Å | |
| S | C4 | sing | 1.76Å | 1.76Å | |
| C14 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C16 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| C15 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C23 | C24 | 119.1° | 119.9° |
| CL | C23 | C22 | 119.6° | 119.9° |
| C23 | C24 | C25 | 119.1° | 120.1° |
| C24 | C23 | C22 | 121.3° | 120.2° |
| C23 | C24 | H13 | 120.4° | 119.9° |
| C24 | C25 | C20 | 121.5° | 119.9° |
| C25 | C24 | H13 | 120.4° | 120.0° |
| C24 | C25 | H14 | 119.3° | 120.0° |
| C23 | C22 | C21 | 119.0° | 120.1° |
| C23 | C22 | H12 | 120.5° | 119.9° |
| O2 | C12 | C11 | 120.9° | 120.0° |
| O2 | C12 | C13 | 120.4° | 120.0° |
| C25 | C20 | C21 | 118.0° | 119.7° |
| C25 | C20 | C17 | 120.4° | 120.1° |
| C20 | C25 | H14 | 119.2° | 120.1° |
| F | C | C1 | 118.7° | 120.1° |
| F | C | C11 | 118.0° | 120.0° |
| C1 | C | C11 | 123.3° | 119.9° |
| C | C1 | C2 | 118.7° | 120.3° |
| C | C1 | H7 | 120.6° | 119.9° |
| C | C11 | C12 | 122.4° | 120.2° |
| C | C11 | C10 | 116.3° | 119.7° |
| C22 | C21 | C20 | 121.1° | 119.9° |
| C22 | C21 | H11 | 119.4° | 120.1° |
| C21 | C22 | H12 | 120.5° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.3° |
| C1 | C2 | H2 | 119.7° | 119.8° |
| C2 | C1 | H7 | 120.6° | 119.9° |
| C11 | C12 | C13 | 118.6° | 120.0° |
| C12 | C11 | C10 | 121.3° | 120.1° |
| C12 | C13 | C19 | 124.4° | 126.8° |
| C12 | C13 | C14 | 129.3° | 126.9° |
| C11 | C10 | C3 | 122.6° | 119.7° |
| C11 | C10 | F1 | 119.5° | 120.1° |
| O1 | S | N | 111.3° | 106.4° |
| O1 | S | O | 119.5° | 123.1° |
| O1 | S | C4 | 108.5° | 106.4° |
| C21 | C20 | C17 | 121.6° | 120.1° |
| C20 | C21 | H11 | 119.4° | 120.0° |
| C20 | C17 | C18 | 119.6° | 120.5° |
| C20 | C17 | C16 | 122.5° | 120.5° |
| C2 | C3 | C10 | 118.3° | 120.1° |
| C2 | C3 | N | 119.7° | 120.0° |
| C3 | C2 | H2 | 119.6° | 119.9° |
| C3 | C10 | F1 | 117.8° | 120.2° |
| C10 | C3 | N | 121.9° | 120.0° |
| C17 | C18 | C19 | 119.5° | 118.0° |
| C18 | C17 | C16 | 117.9° | 119.0° |
| C17 | C18 | H10 | 120.2° | 121.0° |
| C18 | C19 | C13 | 135.6° | 134.2° |
| C18 | C19 | C15 | 116.9° | 119.8° |
| C19 | C18 | H10 | 120.2° | 121.0° |
| C3 | N | S | 125.0° | 120.0° |
| C3 | N | H16 | 105.4° | 120.0° |
| N | S | O | 102.3° | 106.4° |
| N | S | C4 | 106.7° | 107.3° |
| S | N | H16 | 105.5° | 120.0° |
| C19 | C13 | C14 | 105.8° | 106.3° |
| C13 | C19 | C15 | 107.2° | 106.0° |
| C13 | C14 | N1 | 110.0° | 109.8° |
| C13 | C14 | H8 | 125.0° | 125.1° |
| C17 | C16 | N2 | 124.7° | 121.4° |
| C17 | C16 | H9 | 117.6° | 119.3° |
| C19 | C15 | N1 | 108.4° | 107.3° |
| C19 | C15 | N2 | 125.9° | 119.9° |
| O | S | C4 | 107.8° | 106.4° |
| S | C4 | C9 | 120.1° | 120.0° |
| S | C4 | C5 | 118.8° | 120.0° |
| C14 | N1 | C15 | 108.6° | 110.6° |
| C14 | N1 | H1 | 125.7° | 124.7° |
| N1 | C14 | H8 | 125.0° | 125.1° |
| C16 | N2 | C15 | 115.1° | 121.9° |
| N2 | C16 | H9 | 117.7° | 119.3° |
| N1 | C15 | N2 | 125.6° | 132.8° |
| C15 | N1 | H1 | 125.7° | 124.7° |
| C4 | C9 | C8 | 118.9° | 120.1° |
| C9 | C4 | C5 | 121.0° | 120.0° |
| C4 | C9 | H15 | 120.6° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C9 | C8 | H6 | 119.9° | 120.0° |
| C8 | C9 | H15 | 120.6° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | H3 | 120.4° | 120.1° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H3 | 120.4° | 120.0° |
| C5 | C6 | H4 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| C8 | C7 | H5 | 120.0° | 120.0° |
| C7 | C8 | H6 | 119.8° | 120.0° |
| C7 | C6 | H4 | 119.8° | 120.1° |
| C6 | C7 | H5 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C23 | C24 | C22 | 179.3° | 180.0° |
| CL | C23 | C24 | C25 | 178.5° | 179.8° |
| CL | C23 | C22 | C21 | 178.7° | 180.0° |
| CL | C23 | C22 | H12 | 1.3° | 0.0° |
| CL | C23 | C24 | H13 | 1.5° | 0.0° |
| C23 | C24 | C25 | H13 | 180.0° | 179.7° |
| C23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C24 | C23 | C22 | C21 | 0.6° | 0.1° |
| C24 | C23 | C22 | H12 | 179.4° | 180.0° |
| C23 | C24 | C25 | H14 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.8° | 0.2° |
| C24 | C25 | C20 | H14 | 180.0° | 179.5° |
| C24 | C25 | C20 | C21 | 0.8° | 0.5° |
| C24 | C25 | C20 | C17 | 176.3° | 179.8° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.3° | 0.1° |
| C23 | C22 | C21 | H11 | 179.7° | 180.0° |
| C22 | C23 | C24 | H13 | 179.2° | 180.0° |
| O2 | C12 | C11 | C | 115.8° | 94.9° |
| O2 | C12 | C11 | C13 | 176.5° | 179.9° |
| O2 | C12 | C11 | C10 | 64.9° | 84.8° |
| O2 | C12 | C13 | C19 | 5.8° | 5.0° |
| O2 | C12 | C13 | C14 | 176.9° | 175.0° |
| C25 | C20 | C21 | C22 | 1.1° | 0.2° |
| C25 | C20 | C21 | C17 | 177.1° | 179.8° |
| C25 | C20 | C17 | C18 | 14.8° | 0.1° |
| C25 | C20 | C17 | C16 | 166.3° | 179.7° |
| C25 | C20 | C21 | H11 | 179.0° | 179.7° |
| C20 | C25 | C24 | H13 | 179.9° | 179.8° |
| F | C | C1 | C11 | 179.4° | 179.9° |
| F | C | C1 | C2 | 178.8° | 179.9° |
| F | C | C11 | C12 | 1.0° | 0.0° |
| F | C | C11 | C10 | 179.7° | 179.7° |
| F | C | C1 | H7 | 1.2° | 0.1° |
| C | C1 | C2 | H7 | 180.0° | 180.0° |
| C1 | C | C11 | C12 | 178.4° | 179.9° |
| C1 | C | C11 | C10 | 0.9° | 0.2° |
| C | C1 | C2 | C3 | 1.4° | 0.0° |
| C | C1 | C2 | H2 | 178.6° | 179.7° |
| C11 | C | C1 | C2 | 0.5° | 0.0° |
| C | C11 | C12 | C10 | 179.3° | 179.7° |
| C | C11 | C12 | C13 | 67.7° | 85.0° |
| C | C11 | C10 | C3 | 1.6° | 0.5° |
| C | C11 | C10 | F1 | 175.9° | 180.0° |
| C11 | C | C1 | H7 | 179.5° | 180.0° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C22 | C21 | C20 | C17 | 176.1° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C10 | 0.7° | 0.3° |
| C1 | C2 | C3 | N | 176.2° | 179.7° |
| C12 | C11 | C10 | C3 | 177.7° | 179.8° |
| C12 | C11 | C10 | F1 | 4.8° | 0.3° |
| C11 | C12 | C13 | C19 | 170.7° | 174.9° |
| C11 | C12 | C13 | C14 | 0.4° | 5.1° |
| C13 | C12 | C11 | C10 | 111.6° | 95.3° |
| C12 | C13 | C19 | C18 | 3.1° | 0.0° |
| C12 | C13 | C19 | C14 | 172.8° | 180.0° |
| C12 | C13 | C19 | C15 | 170.4° | 180.0° |
| C12 | C13 | C14 | N1 | 170.7° | 179.8° |
| C12 | C13 | C14 | H8 | 9.4° | 0.1° |
| C11 | C10 | C3 | C2 | 0.9° | 0.6° |
| C11 | C10 | C3 | F1 | 177.6° | 179.4° |
| C11 | C10 | C3 | N | 177.7° | 179.5° |
| O1 | S | N | C3 | 47.1° | 174.0° |
| O1 | S | N | O | 128.7° | 132.9° |
| O1 | S | N | C4 | 118.2° | 113.5° |
| O1 | S | O | C4 | 124.3° | 122.9° |
| O1 | S | C4 | C9 | 6.6° | 156.2° |
| O1 | S | C4 | C5 | 176.4° | 23.6° |
| O1 | S | N | H16 | 75.0° | 6.0° |
| C21 | C20 | C17 | C18 | 162.3° | 179.9° |
| C21 | C20 | C17 | C16 | 16.7° | 0.0° |
| C20 | C21 | C22 | H12 | 179.7° | 180.0° |
| C21 | C20 | C25 | H14 | 179.2° | 180.0° |
| C20 | C17 | C18 | C16 | 179.0° | 179.9° |
| C20 | C17 | C18 | C19 | 178.8° | 179.8° |
| C20 | C17 | C16 | N2 | 178.1° | 179.9° |
| C20 | C17 | C16 | H9 | 1.8° | 0.1° |
| C20 | C17 | C18 | H10 | 1.2° | 0.1° |
| C17 | C20 | C21 | H11 | 3.9° | 0.0° |
| C17 | C20 | C25 | H14 | 3.7° | 0.3° |
| C2 | C3 | C10 | N | 176.8° | 180.0° |
| C2 | C3 | C10 | F1 | 176.7° | 180.0° |
| C2 | C3 | N | S | 4.7° | 35.6° |
| C3 | C2 | C1 | H7 | 178.6° | 180.0° |
| C2 | C3 | N | H16 | 117.4° | 144.5° |
| C10 | C3 | N | S | 178.5° | 144.4° |
| C10 | C3 | C2 | H2 | 179.3° | 180.0° |
| C10 | C3 | N | H16 | 59.4° | 35.6° |
| F1 | C10 | C3 | N | 0.1° | 0.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.7° |
| C17 | C18 | C19 | C13 | 172.6° | 179.7° |
| C17 | C18 | C19 | C15 | 0.4° | 0.3° |
| C18 | C17 | C16 | N2 | 0.8° | 0.2° |
| C18 | C17 | C16 | H9 | 179.2° | 179.8° |
| C18 | C19 | C13 | C15 | 173.5° | 180.0° |
| C18 | C19 | C13 | C14 | 176.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.3° |
| C18 | C19 | C15 | N1 | 177.2° | 179.8° |
| C18 | C19 | C15 | N2 | 0.6° | 0.2° |
| C3 | N | S | H16 | 122.1° | 180.0° |
| C3 | N | S | O | 175.8° | 53.2° |
| C3 | N | S | C4 | 71.1° | 60.4° |
| N | C3 | C2 | H2 | 3.8° | 0.1° |
| N | S | O | C4 | 112.3° | 114.2° |
| N | S | C4 | C9 | 113.4° | 90.2° |
| N | S | C4 | C5 | 63.6° | 90.0° |
| C19 | C13 | C14 | N1 | 1.7° | 0.1° |
| C13 | C19 | C15 | N1 | 2.3° | 0.2° |
| C13 | C19 | C15 | N2 | 174.3° | 179.8° |
| C19 | C13 | C14 | H8 | 178.3° | 179.9° |
| C13 | C19 | C18 | H10 | 7.4° | 0.0° |
| C14 | C13 | C19 | C15 | 2.4° | 0.0° |
| C13 | C14 | N1 | H8 | 180.0° | 179.9° |
| C13 | C14 | N1 | C15 | 0.3° | 0.3° |
| C13 | C14 | N1 | H1 | 179.7° | 179.9° |
| C17 | C16 | N2 | H9 | 180.0° | 180.0° |
| C17 | C16 | N2 | C15 | 0.7° | 0.0° |
| C16 | C17 | C18 | H10 | 179.8° | 180.0° |
| C19 | C15 | N1 | C14 | 1.3° | 0.3° |
| C19 | C15 | N2 | C16 | 0.1° | 0.0° |
| C19 | C15 | N1 | N2 | 176.7° | 180.0° |
| C19 | C15 | N1 | H1 | 178.7° | 179.9° |
| C15 | C19 | C18 | H10 | 179.6° | 180.0° |
| O | S | C4 | C9 | 137.3° | 23.4° |
| O | S | C4 | C5 | 45.7° | 156.4° |
| O | S | N | H16 | 53.7° | 126.9° |
| S | C4 | C9 | C5 | 176.9° | 179.8° |
| S | C4 | C9 | C8 | 176.3° | 179.7° |
| S | C4 | C5 | C6 | 177.3° | 179.7° |
| S | C4 | C5 | H3 | 2.7° | 0.3° |
| S | C4 | C9 | H15 | 3.7° | 0.2° |
| C4 | S | N | H16 | 166.8° | 119.5° |
| C14 | N1 | C15 | H1 | 180.0° | 179.7° |
| C14 | N1 | C15 | N2 | 175.4° | 179.7° |
| C16 | N2 | C15 | N1 | 176.1° | 180.0° |
| C15 | N1 | C14 | H8 | 179.7° | 179.8° |
| N2 | C15 | N1 | H1 | 4.6° | 0.0° |
| C15 | N2 | C16 | H9 | 179.4° | 180.0° |
| C4 | C9 | C8 | H15 | 180.0° | 179.9° |
| C9 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C9 | C8 | C7 | 0.8° | 0.1° |
| C9 | C4 | C5 | H3 | 179.7° | 179.9° |
| C4 | C9 | C8 | H6 | 179.2° | 180.0° |
| C8 | C9 | C4 | C5 | 0.6° | 0.1° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.0° |
| C4 | C5 | C6 | H4 | 178.9° | 179.9° |
| C5 | C4 | C9 | H15 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 0.9° | 0.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 179.1° | 180.0° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | H4 | 179.1° | 179.9° |
| C7 | C8 | C9 | H15 | 179.2° | 180.0° |
| C7 | C6 | C5 | H3 | 178.9° | 180.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| H1 | N1 | C14 | H8 | 0.3° | 0.1° |
| H2 | C2 | C1 | H7 | 1.3° | 0.3° |
| H3 | C5 | C6 | H4 | 1.1° | 0.0° |
| H4 | C6 | C7 | H5 | 0.9° | 0.1° |
| H5 | C7 | C8 | H6 | 0.0° | 0.0° |
| H6 | C8 | C9 | H15 | 0.8° | 0.1° |
| H11 | C21 | C22 | H12 | 0.3° | 0.1° |
| H13 | C24 | C25 | H14 | 0.1° | 0.3° |
