A1CUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S1 | sing | 1.66Å | 1.60Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | C1 | sing | 1.76Å | 1.78Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | O3 | sing | 1.44Å | 1.43Å | |
| O3 | C6 | sing | 1.44Å | 1.43Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C4 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S1 | O1 | 107.4° | 106.4° |
| N1 | S1 | O2 | 107.2° | 106.4° |
| N1 | S1 | C1 | 108.9° | 107.3° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| O1 | S1 | O2 | 119.7° | 123.1° |
| O1 | S1 | C1 | 106.6° | 106.4° |
| O2 | S1 | C1 | 106.7° | 106.4° |
| S1 | C1 | C2 | 119.4° | 120.0° |
| S1 | C1 | C8 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C8 | 121.1° | 120.1° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 118.9° | 119.9° |
| C3 | C2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H4 | 120.5° | 120.0° |
| C3 | C4 | C5 | 130.8° | 132.7° |
| C3 | C4 | C7 | 121.0° | 120.0° |
| C4 | C3 | H4 | 120.5° | 120.1° |
| C4 | C5 | O3 | 103.8° | 105.9° |
| C5 | C4 | C7 | 108.2° | 107.3° |
| C4 | C5 | H5 | 110.9° | 110.2° |
| C4 | C5 | H6 | 110.9° | 110.1° |
| C5 | O3 | C6 | 109.2° | 105.0° |
| O3 | C5 | H5 | 110.9° | 110.2° |
| O3 | C5 | H6 | 110.9° | 110.2° |
| O3 | C6 | C7 | 103.8° | 105.9° |
| O3 | C6 | H7 | 110.9° | 110.1° |
| O3 | C6 | H8 | 110.9° | 110.1° |
| C6 | C7 | C4 | 108.6° | 107.3° |
| C6 | C7 | C8 | 130.7° | 132.6° |
| C7 | C6 | H7 | 110.9° | 110.2° |
| C7 | C6 | H8 | 110.9° | 110.2° |
| C4 | C7 | C8 | 120.8° | 120.1° |
| C7 | C8 | C1 | 118.2° | 119.9° |
| C7 | C8 | H9 | 120.9° | 120.1° |
| C1 | C8 | H9 | 120.9° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H5 | C5 | H6 | 109.4° | 110.2° |
| H7 | C6 | H8 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S1 | O1 | O2 | 122.4° | 122.9° |
| N1 | S1 | O1 | C1 | 116.6° | 114.1° |
| N1 | S1 | O2 | C1 | 116.5° | 114.2° |
| N1 | S1 | C1 | C2 | 93.4° | 90.0° |
| N1 | S1 | C1 | C8 | 86.8° | 90.3° |
| S1 | N1 | H1 | H2 | 120.0° | 179.7° |
| O1 | S1 | O2 | C1 | 121.0° | 123.0° |
| O1 | S1 | C1 | C2 | 151.0° | 23.6° |
| O1 | S1 | C1 | C8 | 28.8° | 156.2° |
| O1 | S1 | N1 | H1 | 180.0° | 6.4° |
| O1 | S1 | N1 | H2 | 60.0° | 173.2° |
| O2 | S1 | C1 | C2 | 22.0° | 156.5° |
| O2 | S1 | C1 | C8 | 157.8° | 23.3° |
| O2 | S1 | N1 | H1 | 50.2° | 126.4° |
| O2 | S1 | N1 | H2 | 69.8° | 53.9° |
| S1 | C1 | C2 | C8 | 179.8° | 179.8° |
| S1 | C1 | C2 | C3 | 179.5° | 179.8° |
| S1 | C1 | C8 | C7 | 179.7° | 179.7° |
| C1 | S1 | N1 | H1 | 64.9° | 120.0° |
| C1 | S1 | N1 | H2 | 175.1° | 59.7° |
| S1 | C1 | C2 | H3 | 0.5° | 0.2° |
| S1 | C1 | C8 | H9 | 0.3° | 0.2° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C8 | C7 | 0.1° | 0.1° |
| C1 | C2 | C3 | H4 | 179.2° | 179.9° |
| C2 | C1 | C8 | H9 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C2 | C3 | C4 | C7 | 1.1° | 0.0° |
| C3 | C2 | C1 | C8 | 0.3° | 0.0° |
| C3 | C4 | C5 | C7 | 178.3° | 179.9° |
| C3 | C4 | C5 | O3 | 166.0° | 162.3° |
| C3 | C4 | C7 | C6 | 179.4° | 180.0° |
| C3 | C4 | C7 | C8 | 0.9° | 0.1° |
| C4 | C3 | C2 | H3 | 179.2° | 180.0° |
| C3 | C4 | C5 | H5 | 74.9° | 78.5° |
| C3 | C4 | C5 | H6 | 46.8° | 43.2° |
| C4 | C5 | O3 | H5 | 119.1° | 119.1° |
| C4 | C5 | O3 | H6 | 119.1° | 119.1° |
| C4 | C5 | O3 | C6 | 25.4° | 28.5° |
| C5 | C4 | C7 | C6 | 0.9° | 0.0° |
| C5 | C4 | C7 | C8 | 179.4° | 180.0° |
| C5 | C4 | C3 | H4 | 0.7° | 0.1° |
| C4 | C5 | H5 | H6 | 122.6° | 121.7° |
| C5 | O3 | C6 | C7 | 24.8° | 28.4° |
| O3 | C5 | C4 | C7 | 15.7° | 17.7° |
| O3 | C5 | H5 | H6 | 122.7° | 121.8° |
| C5 | O3 | C6 | H7 | 94.3° | 147.6° |
| C5 | O3 | C6 | H8 | 143.9° | 90.6° |
| O3 | C6 | C7 | H7 | 119.1° | 119.1° |
| O3 | C6 | C7 | H8 | 119.1° | 119.0° |
| O3 | C6 | C7 | C4 | 14.3° | 17.6° |
| O3 | C6 | C7 | C8 | 165.3° | 162.3° |
| C6 | O3 | C5 | H5 | 93.7° | 90.6° |
| C6 | O3 | C5 | H6 | 144.5° | 147.6° |
| O3 | C6 | H7 | H8 | 122.6° | 121.7° |
| C6 | C7 | C4 | C8 | 179.7° | 179.9° |
| C6 | C7 | C8 | C1 | 180.0° | 180.0° |
| C7 | C6 | H7 | H8 | 122.6° | 121.8° |
| C6 | C7 | C8 | H9 | 0.0° | 0.1° |
| C4 | C7 | C8 | C1 | 0.4° | 0.1° |
| C7 | C4 | C3 | H4 | 178.9° | 180.0° |
| C7 | C4 | C5 | H5 | 103.4° | 101.4° |
| C7 | C4 | C5 | H6 | 134.8° | 136.8° |
| C4 | C7 | C6 | H7 | 104.8° | 136.7° |
| C4 | C7 | C6 | H8 | 133.4° | 101.4° |
| C4 | C7 | C8 | H9 | 179.6° | 180.0° |
| C7 | C8 | C1 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 75.5° | 43.2° |
| C8 | C7 | C6 | H8 | 46.3° | 78.7° |
| C8 | C1 | C2 | H3 | 179.7° | 180.0° |
| H3 | C2 | C3 | H4 | 0.8° | 0.1° |
