A1AYN
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 | 1.44Å | |
| S1 | C1 | sing | 1.76Å | 1.75Å | |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C4 | doub | 1.33Å | 1.46Å | Aromatic |
| C2 | C3 | doub | 1.33Å | 1.45Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.73Å | |
| C3 | S2 | sing | 1.76Å | 1.73Å | Aromatic |
| S2 | C4 | sing | 1.76Å | 1.73Å | Aromatic |
| C4 | CL2 | sing | 1.74Å | 1.71Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S1 | O1 | 107.4° | 106.4° |
| N1 | S1 | O2 | 106.7° | 106.4° |
| N1 | S1 | C1 | 108.7° | 107.2° |
| S1 | N1 | H12 | 109.5° | 120.0° |
| S1 | N1 | H11 | 109.5° | 120.1° |
| O1 | S1 | O2 | 118.9° | 123.2° |
| O1 | S1 | C1 | 107.7° | 106.4° |
| O2 | S1 | C1 | 107.1° | 106.4° |
| S1 | C1 | C2 | 124.2° | 122.5° |
| S1 | C1 | C4 | 124.0° | 122.6° |
| C2 | C1 | C4 | 111.8° | 114.9° |
| C1 | C2 | C3 | 112.4° | 114.9° |
| C1 | C2 | H2 | 123.8° | 122.6° |
| C1 | C4 | S2 | 111.6° | 109.6° |
| C1 | C4 | CL2 | 128.2° | 125.2° |
| C2 | C3 | CL1 | 129.1° | 125.2° |
| C2 | C3 | S2 | 111.6° | 109.6° |
| C3 | C2 | H2 | 123.8° | 122.5° |
| CL1 | C3 | S2 | 119.3° | 125.2° |
| C3 | S2 | C4 | 92.7° | 91.0° |
| S2 | C4 | CL2 | 120.2° | 125.2° |
| H12 | N1 | H11 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S1 | O1 | O2 | 121.2° | 123.0° |
| N1 | S1 | O1 | C1 | 117.0° | 114.1° |
| N1 | S1 | O2 | C1 | 116.3° | 114.1° |
| N1 | S1 | C1 | C2 | 12.6° | 115.0° |
| N1 | S1 | C1 | C4 | 168.4° | 65.4° |
| S1 | N1 | H12 | H11 | 120.0° | 179.9° |
| O1 | S1 | O2 | C1 | 122.2° | 122.9° |
| O1 | S1 | C1 | C2 | 103.5° | 131.4° |
| O1 | S1 | C1 | C4 | 75.5° | 48.2° |
| O1 | S1 | N1 | H12 | 180.0° | 66.4° |
| O1 | S1 | N1 | H11 | 60.0° | 113.5° |
| O2 | S1 | C1 | C2 | 127.5° | 1.5° |
| O2 | S1 | C1 | C4 | 53.5° | 178.9° |
| O2 | S1 | N1 | H12 | 51.5° | 66.5° |
| O2 | S1 | N1 | H11 | 171.5° | 113.5° |
| S1 | C1 | C2 | C4 | 179.1° | 179.7° |
| S1 | C1 | C2 | C3 | 179.4° | 179.7° |
| S1 | C1 | C4 | S2 | 179.3° | 179.7° |
| S1 | C1 | C4 | CL2 | 1.1° | 0.3° |
| S1 | C1 | C2 | H2 | 0.6° | 0.3° |
| C1 | S1 | N1 | H12 | 63.7° | 180.0° |
| C1 | S1 | N1 | H11 | 56.3° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL1 | 179.8° | 180.0° |
| C1 | C2 | C3 | S2 | 0.3° | 0.0° |
| C2 | C1 | C4 | S2 | 0.2° | 0.1° |
| C2 | C1 | C4 | CL2 | 179.8° | 180.0° |
| C4 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C4 | S2 | C3 | 0.0° | 0.0° |
| C1 | C4 | S2 | CL2 | 179.7° | 179.9° |
| C4 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | C3 | CL1 | S2 | 179.9° | 180.0° |
| C2 | C3 | S2 | C4 | 0.2° | 0.0° |
| CL1 | C3 | S2 | C4 | 179.9° | 180.0° |
| CL1 | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | S2 | C4 | CL2 | 179.7° | 180.0° |
| S2 | C3 | C2 | H2 | 179.7° | 180.0° |
