A1CXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C11 | sing | 1.40Å | 1.33Å | |
| F1 | C11 | sing | 1.40Å | 1.33Å | |
| F | C11 | sing | 1.40Å | 1.34Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O | sing | 1.36Å | 1.40Å | |
| O | C6 | sing | 1.36Å | 1.40Å | |
| C14 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | N | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.48Å | |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| O2 | S | doub | 1.42Å | 1.43Å | |
| C16 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | S | sing | 1.76Å | 1.76Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| C17 | N2 | sing | 1.46Å | 1.46Å | |
| S | N2 | sing | 1.66Å | 1.62Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C11 | F1 | 106.8° | 109.5° |
| F2 | C11 | F | 105.5° | 109.5° |
| F2 | C11 | C10 | 112.6° | 109.4° |
| F1 | C11 | F | 105.2° | 109.5° |
| F1 | C11 | C10 | 112.9° | 109.5° |
| F | C11 | C10 | 113.2° | 109.4° |
| C11 | C10 | C12 | 120.6° | 120.0° |
| C11 | C10 | C9 | 120.7° | 119.9° |
| C12 | C10 | C9 | 118.6° | 120.1° |
| C10 | C12 | C13 | 121.0° | 120.1° |
| C10 | C12 | H15 | 119.5° | 119.9° |
| C10 | C9 | C8 | 121.0° | 120.1° |
| C10 | C9 | H16 | 119.5° | 120.0° |
| C12 | C13 | C7 | 119.6° | 119.9° |
| C12 | C13 | H6 | 120.2° | 120.1° |
| C13 | C12 | H15 | 119.5° | 119.9° |
| C9 | C8 | C7 | 119.8° | 119.9° |
| C9 | C8 | H5 | 120.1° | 120.1° |
| C8 | C9 | H16 | 119.5° | 119.9° |
| C13 | C7 | C8 | 120.0° | 119.9° |
| C13 | C7 | O | 123.2° | 120.1° |
| C7 | C13 | H6 | 120.2° | 120.0° |
| C8 | C7 | O | 116.8° | 120.1° |
| C7 | C8 | H5 | 120.1° | 120.0° |
| C7 | O | C6 | 124.0° | 118.0° |
| O | C6 | C14 | 119.1° | 120.1° |
| O | C6 | C1 | 119.7° | 120.1° |
| C6 | C14 | C15 | 120.0° | 120.0° |
| C14 | C6 | C1 | 120.8° | 119.8° |
| C6 | C14 | H13 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.3° |
| C14 | C15 | H7 | 120.3° | 119.9° |
| C15 | C14 | H13 | 120.0° | 119.9° |
| C6 | C1 | C2 | 122.2° | 120.1° |
| C6 | C1 | C | 118.4° | 119.7° |
| N | C3 | C2 | 112.1° | 108.1° |
| C3 | N | N1 | 104.4° | 108.5° |
| N | C3 | H14 | 124.0° | 126.0° |
| C3 | C2 | C1 | 129.0° | 126.2° |
| C3 | C2 | C5 | 104.2° | 107.5° |
| C2 | C3 | H14 | 123.9° | 125.9° |
| C15 | C16 | C | 120.9° | 120.2° |
| C15 | C16 | S | 119.8° | 119.9° |
| C16 | C15 | H7 | 120.2° | 119.9° |
| N | N1 | C5 | 112.2° | 108.2° |
| N | N1 | C4 | 120.2° | 125.9° |
| C2 | C1 | C | 119.4° | 120.2° |
| C1 | C2 | C5 | 126.8° | 126.3° |
| C1 | C | C16 | 120.3° | 119.9° |
| C1 | C | H12 | 119.8° | 120.0° |
| C2 | C5 | N1 | 107.1° | 107.6° |
| C2 | C5 | H4 | 126.4° | 126.1° |
| O2 | S | C16 | 107.8° | 106.4° |
| O2 | S | N2 | 107.4° | 106.4° |
| O2 | S | O1 | 119.3° | 123.2° |
| C | C16 | S | 119.2° | 119.9° |
| C16 | C | H12 | 119.8° | 120.0° |
| C16 | S | N2 | 107.7° | 107.2° |
| C16 | S | O1 | 107.7° | 106.4° |
| C5 | N1 | C4 | 127.6° | 125.9° |
| N1 | C5 | H4 | 126.4° | 126.2° |
| N1 | C4 | H1 | 109.5° | 109.5° |
| N1 | C4 | H2 | 109.5° | 109.5° |
| N1 | C4 | H3 | 109.5° | 109.5° |
| C17 | N2 | S | 119.6° | 120.0° |
| N2 | C17 | H8 | 109.5° | 109.5° |
| N2 | C17 | H9 | 109.5° | 109.5° |
| N2 | C17 | H10 | 109.5° | 109.5° |
| C17 | N2 | H11 | 106.9° | 119.9° |
| N2 | S | O1 | 106.5° | 106.4° |
| S | N2 | H11 | 106.9° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H8 | C17 | H10 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C11 | F1 | F | 111.8° | 120.0° |
| F2 | C11 | F1 | C10 | 124.3° | 120.0° |
| F2 | C11 | F | C10 | 123.5° | 119.9° |
| F2 | C11 | C10 | C12 | 32.9° | 90.0° |
| F2 | C11 | C10 | C9 | 143.5° | 90.3° |
| F1 | C11 | F | C10 | 123.7° | 120.0° |
| F1 | C11 | C10 | C12 | 88.1° | 150.0° |
| F1 | C11 | C10 | C9 | 95.5° | 29.7° |
| F | C11 | C10 | C12 | 152.5° | 30.0° |
| F | C11 | C10 | C9 | 23.9° | 149.7° |
| C11 | C10 | C12 | C9 | 176.5° | 179.7° |
| C11 | C10 | C12 | C13 | 175.1° | 180.0° |
| C11 | C10 | C9 | C8 | 174.9° | 180.0° |
| C11 | C10 | C12 | H15 | 4.9° | 0.3° |
| C11 | C10 | C9 | H16 | 5.1° | 0.3° |
| C10 | C12 | C13 | H15 | 180.0° | 179.7° |
| C12 | C10 | C9 | C8 | 1.6° | 0.3° |
| C10 | C12 | C13 | C7 | 0.2° | 0.0° |
| C10 | C12 | C13 | H6 | 179.9° | 180.0° |
| C12 | C10 | C9 | H16 | 178.4° | 180.0° |
| C9 | C10 | C12 | C13 | 1.4° | 0.3° |
| C10 | C9 | C8 | H16 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C10 | C9 | C8 | H5 | 179.4° | 179.9° |
| C9 | C10 | C12 | H15 | 178.6° | 180.0° |
| C12 | C13 | C7 | H6 | 180.0° | 180.0° |
| C12 | C13 | C7 | C8 | 0.9° | 0.3° |
| C12 | C13 | C7 | O | 179.6° | 180.0° |
| C9 | C8 | C7 | C13 | 0.7° | 0.3° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | O | 179.8° | 180.0° |
| C13 | C7 | C8 | O | 179.5° | 179.6° |
| C13 | C7 | O | C6 | 16.1° | 90.3° |
| C13 | C7 | C8 | H5 | 179.3° | 179.8° |
| C7 | C13 | C12 | H15 | 179.8° | 179.7° |
| C8 | C7 | O | C6 | 164.4° | 90.1° |
| C8 | C7 | C13 | H6 | 179.1° | 179.7° |
| C7 | C8 | C9 | H16 | 179.5° | 179.7° |
| C7 | O | C6 | C14 | 77.2° | 0.6° |
| C7 | O | C6 | C1 | 109.5° | 179.8° |
| O | C7 | C8 | H5 | 0.2° | 0.1° |
| O | C7 | C13 | H6 | 0.4° | 0.0° |
| O | C6 | C14 | C1 | 173.3° | 179.6° |
| O | C6 | C14 | C15 | 171.0° | 179.8° |
| O | C6 | C1 | C2 | 11.1° | 0.3° |
| O | C6 | C1 | C | 170.7° | 179.8° |
| O | C6 | C14 | H13 | 9.0° | 0.4° |
| C6 | C14 | C15 | H13 | 180.0° | 179.9° |
| C6 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C6 | C1 | C2 | 175.7° | 180.0° |
| C14 | C6 | C1 | C | 2.5° | 0.1° |
| C6 | C14 | C15 | H7 | 179.7° | 180.0° |
| C15 | C14 | C6 | C1 | 2.2° | 0.1° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | C | 1.2° | 0.0° |
| C14 | C15 | C16 | S | 176.4° | 179.9° |
| C6 | C1 | C2 | C3 | 2.1° | 50.0° |
| C6 | C1 | C2 | C | 178.2° | 179.9° |
| C6 | C1 | C2 | C5 | 179.6° | 130.0° |
| C6 | C1 | C | C16 | 1.0° | 0.1° |
| C6 | C1 | C | H12 | 179.0° | 180.0° |
| C1 | C6 | C14 | H13 | 177.8° | 180.0° |
| N | C3 | C2 | H14 | 180.0° | 179.6° |
| N | C3 | C2 | C1 | 178.5° | 179.8° |
| N | C3 | C2 | C5 | 0.1° | 0.3° |
| C3 | N | N1 | C5 | 0.1° | 0.4° |
| C3 | N | N1 | C4 | 179.7° | 179.9° |
| C2 | C3 | N | N1 | 0.1° | 0.4° |
| C3 | C2 | C1 | C5 | 178.3° | 180.0° |
| C3 | C2 | C1 | C | 176.1° | 130.0° |
| C3 | C2 | C5 | N1 | 0.1° | 0.0° |
| C3 | C2 | C5 | H4 | 180.0° | 180.0° |
| C15 | C16 | C | C1 | 0.9° | 0.0° |
| C15 | C16 | S | O2 | 51.1° | 23.5° |
| C15 | C16 | C | S | 177.7° | 180.0° |
| C15 | C16 | S | N2 | 166.7° | 90.0° |
| C15 | C16 | S | O1 | 78.8° | 156.5° |
| C15 | C16 | C | H12 | 179.1° | 180.0° |
| C16 | C15 | C14 | H13 | 179.7° | 180.0° |
| N | N1 | C5 | C2 | 0.0° | 0.2° |
| N | N1 | C5 | C4 | 179.8° | 179.7° |
| N | N1 | C4 | H1 | 0.0° | 90.4° |
| N | N1 | C4 | H2 | 120.0° | 29.7° |
| N | N1 | C4 | H3 | 120.0° | 149.7° |
| N | N1 | C5 | H4 | 180.0° | 179.8° |
| N1 | N | C3 | H14 | 179.9° | 180.0° |
| C2 | C1 | C | C16 | 177.3° | 180.0° |
| C1 | C2 | C5 | N1 | 178.6° | 180.0° |
| C1 | C2 | C5 | H4 | 1.4° | 0.0° |
| C2 | C1 | C | H12 | 2.7° | 0.0° |
| C1 | C2 | C3 | H14 | 1.5° | 0.1° |
| C | C1 | C2 | C5 | 2.2° | 49.9° |
| C1 | C | C16 | H12 | 180.0° | 180.0° |
| C1 | C | C16 | S | 176.7° | 179.9° |
| C2 | C5 | N1 | H4 | 180.0° | 180.0° |
| C2 | C5 | N1 | C4 | 179.8° | 179.9° |
| C5 | C2 | C3 | H14 | 179.9° | 179.9° |
| O2 | S | C16 | C | 131.2° | 156.5° |
| O2 | S | C16 | N2 | 115.6° | 113.5° |
| O2 | S | C16 | O1 | 129.9° | 132.9° |
| O2 | S | N2 | C17 | 31.6° | 178.5° |
| O2 | S | N2 | O1 | 128.9° | 132.9° |
| O2 | S | N2 | H11 | 153.0° | 1.5° |
| C | C16 | S | N2 | 15.6° | 90.0° |
| C | C16 | S | O1 | 98.9° | 23.6° |
| C | C16 | C15 | H7 | 178.8° | 179.9° |
| C16 | S | N2 | C17 | 84.2° | 65.0° |
| C16 | S | N2 | O1 | 115.3° | 113.5° |
| S | C16 | C15 | H7 | 3.6° | 0.0° |
| C16 | S | N2 | H11 | 37.2° | 115.0° |
| S | C16 | C | H12 | 3.2° | 0.0° |
| C5 | N1 | C4 | H1 | 179.8° | 90.0° |
| C5 | N1 | C4 | H2 | 60.2° | 150.0° |
| C5 | N1 | C4 | H3 | 59.8° | 30.0° |
| N1 | C4 | H1 | H2 | 120.0° | 120.1° |
| N1 | C4 | H1 | H3 | 120.0° | 120.0° |
| N1 | C4 | H2 | H3 | 120.0° | 120.0° |
| C4 | N1 | C5 | H4 | 0.2° | 0.1° |
| C17 | N2 | S | H11 | 121.4° | 180.0° |
| C17 | N2 | S | O1 | 160.5° | 48.5° |
| N2 | C17 | H8 | H9 | 120.0° | 120.1° |
| N2 | C17 | H8 | H10 | 120.0° | 120.1° |
| N2 | C17 | H9 | H10 | 120.0° | 120.0° |
| S | N2 | C17 | H8 | 180.0° | 180.0° |
| S | N2 | C17 | H9 | 60.0° | 60.0° |
| S | N2 | C17 | H10 | 60.0° | 60.0° |
| O1 | S | N2 | H11 | 78.1° | 131.5° |
| H1 | C4 | H2 | H3 | 120.0° | 119.9° |
| H5 | C8 | C9 | H16 | 0.6° | 0.2° |
| H6 | C13 | C12 | H15 | 0.1° | 0.3° |
| H7 | C15 | C14 | H13 | 0.3° | 0.2° |
| H8 | C17 | H9 | H10 | 120.0° | 119.9° |
| H8 | C17 | N2 | H11 | 58.6° | 0.0° |
| H9 | C17 | N2 | H11 | 61.4° | 120.0° |
| H10 | C17 | N2 | H11 | 178.6° | 120.0° |
