A1CUC
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 | 1.77Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S1 | O1 | 107.3° | 106.4° |
| N1 | S1 | O2 | 107.0° | 106.4° |
| N1 | S1 | C1 | 108.2° | 107.2° |
| S1 | N1 | H1 | 109.5° | 120.0° |
| S1 | N1 | H2 | 109.5° | 120.0° |
| O1 | S1 | O2 | 119.1° | 123.2° |
| O1 | S1 | C1 | 107.4° | 106.4° |
| O2 | S1 | C1 | 107.3° | 106.4° |
| S1 | C1 | C2 | 119.5° | 120.0° |
| S1 | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | C6 | 120.3° | 120.0° |
| C1 | C2 | H3 | 120.3° | 119.9° |
| C2 | C3 | C4 | 121.2° | 120.1° |
| C3 | C2 | H3 | 120.3° | 120.0° |
| C2 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C3 | C4 | H5 | 120.5° | 120.1° |
| C4 | C3 | H4 | 119.4° | 119.9° |
| C4 | C5 | CL1 | 119.5° | 120.1° |
| C4 | C5 | C6 | 121.3° | 119.9° |
| C5 | C4 | H5 | 120.5° | 120.0° |
| CL1 | C5 | C6 | 119.2° | 120.0° |
| C5 | C6 | C1 | 118.9° | 120.0° |
| C5 | C6 | H6 | 120.5° | 120.0° |
| C1 | C6 | H6 | 120.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S1 | O1 | O2 | 121.7° | 123.0° |
| N1 | S1 | O1 | C1 | 116.2° | 114.1° |
| N1 | S1 | O2 | C1 | 116.0° | 114.1° |
| N1 | S1 | C1 | C2 | 42.4° | 90.0° |
| N1 | S1 | C1 | C6 | 137.0° | 89.7° |
| S1 | N1 | H1 | H2 | 120.0° | 179.8° |
| O1 | S1 | O2 | C1 | 122.1° | 122.9° |
| O1 | S1 | C1 | C2 | 158.0° | 23.6° |
| O1 | S1 | C1 | C6 | 21.4° | 156.7° |
| O1 | S1 | N1 | H1 | 180.0° | 113.5° |
| O1 | S1 | N1 | H2 | 60.0° | 66.7° |
| O2 | S1 | C1 | C2 | 72.8° | 156.5° |
| O2 | S1 | C1 | C6 | 107.8° | 23.8° |
| O2 | S1 | N1 | H1 | 51.0° | 113.5° |
| O2 | S1 | N1 | H2 | 69.0° | 66.2° |
| S1 | C1 | C2 | C6 | 179.4° | 179.7° |
| S1 | C1 | C2 | C3 | 180.0° | 180.0° |
| S1 | C1 | C6 | C5 | 179.8° | 179.7° |
| C1 | S1 | N1 | H1 | 64.4° | 0.0° |
| C1 | S1 | N1 | H2 | 175.6° | 179.7° |
| S1 | C1 | C6 | H6 | 0.2° | 0.2° |
| S1 | C1 | C2 | H3 | 0.0° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | H6 | 179.6° | 179.9° |
| C1 | C2 | C3 | H4 | 179.5° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | H5 | 179.8° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | CL1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C4 | C3 | C2 | H3 | 179.5° | 179.7° |
| C4 | C5 | CL1 | C6 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| CL1 | C5 | C6 | C1 | 179.8° | 180.0° |
| CL1 | C5 | C4 | H5 | 0.1° | 0.0° |
| CL1 | C5 | C6 | H6 | 0.1° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | H3 | 179.4° | 180.0° |
| H5 | C4 | C3 | H4 | 0.2° | 0.3° |
| H3 | C2 | C3 | H4 | 0.5° | 0.2° |
