A1CT8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.35Å | 1.25Å | |
| C1 | O2 | doub | 1.22Å | 1.25Å | |
| C1 | C2 | sing | 1.47Å | 1.53Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | F1 | sing | 1.35Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.39Å | 1.39Å | |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | O4 | doub | 1.42Å | 1.40Å | |
| S1 | C8 | sing | 1.76Å | 1.67Å | |
| C8 | C9 | doub | 1.34Å | 1.41Å | Aromatic |
| C8 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C10 | sing | 1.37Å | 1.42Å | Aromatic |
| C10 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.45Å | Aromatic |
| N3 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 119.6° | 120.0° |
| O1 | C1 | C2 | 119.9° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| O2 | C1 | C2 | 120.5° | 120.0° |
| C1 | C2 | C3 | 117.6° | 120.2° |
| C1 | C2 | C7 | 126.6° | 120.2° |
| C3 | C2 | C7 | 115.7° | 119.6° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C2 | C3 | H2 | 119.6° | 120.1° |
| C2 | C7 | C6 | 123.6° | 119.7° |
| C2 | C7 | N1 | 120.7° | 120.2° |
| C3 | C4 | F1 | 119.3° | 119.8° |
| C3 | C4 | C5 | 122.9° | 120.3° |
| C4 | C3 | H2 | 119.7° | 120.1° |
| F1 | C4 | C5 | 117.8° | 119.9° |
| C4 | C5 | C6 | 117.0° | 120.4° |
| C4 | C5 | H3 | 121.5° | 119.8° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C6 | C5 | H3 | 121.5° | 119.8° |
| C5 | C6 | H4 | 120.0° | 119.9° |
| C6 | C7 | N1 | 115.7° | 120.1° |
| C7 | C6 | H4 | 120.0° | 120.0° |
| C7 | N1 | S1 | 132.1° | 120.0° |
| C7 | N1 | H5 | 103.5° | 120.0° |
| N1 | S1 | O3 | 97.4° | 106.4° |
| N1 | S1 | O4 | 117.0° | 106.4° |
| N1 | S1 | C8 | 105.5° | 107.2° |
| S1 | N1 | H5 | 103.6° | 120.0° |
| O3 | S1 | O4 | 115.1° | 123.2° |
| O3 | S1 | C8 | 99.4° | 106.4° |
| O4 | S1 | C8 | 119.0° | 106.4° |
| S1 | C8 | C9 | 121.4° | 126.6° |
| S1 | C8 | C14 | 131.2° | 126.6° |
| C9 | C8 | C14 | 107.4° | 106.9° |
| C8 | C9 | N2 | 110.9° | 110.0° |
| C8 | C9 | H6 | 124.5° | 125.0° |
| C8 | C14 | C10 | 105.6° | 106.2° |
| C8 | C14 | C13 | 135.1° | 134.3° |
| C9 | N2 | C10 | 107.2° | 110.0° |
| N2 | C9 | H6 | 124.5° | 125.0° |
| C9 | N2 | H7 | 126.4° | 125.0° |
| N2 | C10 | N3 | 127.3° | 133.2° |
| N2 | C10 | C14 | 108.8° | 107.0° |
| C10 | N2 | H7 | 126.4° | 125.0° |
| N3 | C10 | C14 | 123.9° | 119.8° |
| C10 | N3 | C11 | 114.3° | 121.7° |
| C10 | C14 | C13 | 119.3° | 119.5° |
| N3 | C11 | C12 | 125.7° | 121.6° |
| N3 | C11 | H8 | 117.2° | 119.2° |
| C11 | C12 | C13 | 120.1° | 119.4° |
| C12 | C11 | H8 | 117.1° | 119.2° |
| C11 | C12 | H9 | 120.0° | 120.3° |
| C12 | C13 | C14 | 116.6° | 118.1° |
| C12 | C13 | H10 | 121.7° | 120.9° |
| C13 | C12 | H9 | 119.9° | 120.4° |
| C14 | C13 | H10 | 121.7° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 179.0° | 180.0° |
| O1 | C1 | C2 | C3 | 161.2° | 0.1° |
| O1 | C1 | C2 | C7 | 19.1° | 179.5° |
| O2 | C1 | C2 | C3 | 17.8° | 180.0° |
| O2 | C1 | C2 | C7 | 161.9° | 0.5° |
| O2 | C1 | O1 | H1 | 0.0° | 0.0° |
| C1 | C2 | C3 | C7 | 179.7° | 179.6° |
| C1 | C2 | C3 | C4 | 179.6° | 180.0° |
| C1 | C2 | C7 | C6 | 178.9° | 179.8° |
| C1 | C2 | C7 | N1 | 1.0° | 0.2° |
| C1 | C2 | C3 | H2 | 0.4° | 0.1° |
| C2 | C1 | O1 | H1 | 179.0° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | F1 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 1.1° | 0.5° |
| C3 | C2 | C7 | C6 | 1.3° | 0.2° |
| C3 | C2 | C7 | N1 | 179.3° | 179.8° |
| C7 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C7 | C6 | C5 | 2.0° | 0.0° |
| C2 | C7 | C6 | N1 | 178.1° | 180.0° |
| C2 | C7 | N1 | S1 | 96.4° | 144.6° |
| C2 | C7 | N1 | H5 | 140.7° | 35.2° |
| C2 | C7 | C6 | H4 | 178.0° | 180.0° |
| C7 | C2 | C3 | H2 | 179.8° | 179.5° |
| C3 | C4 | F1 | C5 | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C3 | C4 | C5 | H3 | 179.5° | 179.7° |
| F1 | C4 | C5 | C6 | 179.3° | 180.0° |
| F1 | C4 | C5 | H3 | 0.7° | 0.1° |
| F1 | C4 | C3 | H2 | 0.1° | 0.2° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.0° |
| C4 | C5 | C6 | H4 | 179.0° | 180.0° |
| C5 | C4 | C3 | H2 | 178.9° | 179.5° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | N1 | 179.9° | 180.0° |
| C6 | C7 | N1 | S1 | 85.5° | 35.4° |
| C6 | C7 | N1 | H5 | 37.4° | 144.8° |
| C7 | C6 | C5 | H3 | 179.0° | 180.0° |
| C7 | N1 | S1 | H5 | 122.9° | 179.8° |
| C7 | N1 | S1 | O3 | 142.6° | 45.9° |
| C7 | N1 | S1 | O4 | 94.2° | 178.8° |
| C7 | N1 | S1 | C8 | 40.7° | 67.7° |
| N1 | C7 | C6 | H4 | 0.1° | 0.0° |
| N1 | S1 | O3 | O4 | 124.5° | 122.9° |
| N1 | S1 | O3 | C8 | 107.2° | 114.1° |
| N1 | S1 | O4 | C8 | 128.7° | 114.1° |
| N1 | S1 | C8 | C9 | 86.2° | 116.2° |
| N1 | S1 | C8 | C14 | 92.6° | 63.7° |
| O3 | S1 | O4 | C8 | 117.7° | 123.0° |
| O3 | S1 | C8 | C9 | 14.3° | 2.7° |
| O3 | S1 | C8 | C14 | 166.9° | 177.3° |
| O3 | S1 | N1 | H5 | 94.5° | 133.9° |
| O4 | S1 | C8 | C9 | 140.0° | 130.2° |
| O4 | S1 | C8 | C14 | 41.3° | 49.8° |
| O4 | S1 | N1 | H5 | 28.7° | 1.0° |
| S1 | C8 | C9 | C14 | 179.0° | 180.0° |
| S1 | C8 | C9 | N2 | 179.0° | 180.0° |
| S1 | C8 | C14 | C10 | 178.8° | 180.0° |
| S1 | C8 | C14 | C13 | 1.4° | 0.0° |
| C8 | S1 | N1 | H5 | 163.5° | 112.6° |
| S1 | C8 | C9 | H6 | 1.0° | 0.0° |
| C8 | C9 | N2 | H6 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 0.1° | 0.0° |
| C9 | C8 | C14 | C10 | 0.1° | 0.0° |
| C9 | C8 | C14 | C13 | 179.7° | 180.0° |
| C8 | C9 | N2 | H7 | 179.9° | 179.9° |
| C14 | C8 | C9 | N2 | 0.0° | 0.0° |
| C8 | C14 | C10 | N2 | 0.2° | 0.0° |
| C8 | C14 | C10 | N3 | 179.4° | 180.0° |
| C8 | C14 | C10 | C13 | 179.8° | 180.0° |
| C8 | C14 | C13 | C12 | 179.3° | 180.0° |
| C8 | C14 | C13 | H10 | 0.7° | 0.0° |
| C14 | C8 | C9 | H6 | 180.0° | 180.0° |
| C9 | N2 | C10 | H7 | 180.0° | 179.9° |
| C9 | N2 | C10 | N3 | 179.4° | 180.0° |
| C9 | N2 | C10 | C14 | 0.2° | 0.0° |
| N2 | C10 | N3 | C14 | 179.1° | 180.0° |
| N2 | C10 | N3 | C11 | 179.4° | 180.0° |
| N2 | C10 | C14 | C13 | 179.7° | 180.0° |
| C10 | N2 | C9 | H6 | 179.9° | 180.0° |
| C10 | N3 | C11 | C12 | 0.2° | 0.0° |
| N3 | C10 | C14 | C13 | 0.4° | 0.0° |
| C10 | N3 | C11 | H8 | 179.8° | 180.0° |
| N3 | C10 | N2 | H7 | 0.6° | 0.1° |
| C14 | C10 | N3 | C11 | 0.3° | 0.0° |
| C10 | C14 | C13 | C12 | 0.4° | 0.0° |
| C10 | C14 | C13 | H10 | 179.6° | 179.9° |
| C14 | C10 | N2 | H7 | 179.8° | 179.9° |
| N3 | C11 | C12 | H8 | 180.0° | 179.9° |
| N3 | C11 | C12 | C13 | 0.3° | 0.1° |
| N3 | C11 | C12 | H9 | 179.7° | 179.9° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | H10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | H8 | 179.7° | 180.0° |
| C14 | C13 | C12 | H9 | 179.6° | 179.9° |
| H3 | C5 | C6 | H4 | 1.0° | 0.0° |
| H10 | C13 | C12 | H9 | 0.4° | 0.2° |
| H8 | C11 | C12 | H9 | 0.3° | 0.2° |
| H6 | C9 | N2 | H7 | 0.1° | 0.1° |
