A1AYM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | S1 | doub | 1.71Å | 1.70Å | |
| C1 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | F1 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.73Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | S1 | 120.4° | 120.0° |
| N1 | C1 | N2 | 117.4° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| S1 | C1 | N2 | 122.2° | 120.0° |
| C1 | N2 | C2 | 136.2° | 120.0° |
| C1 | N2 | H3 | 111.9° | 120.0° |
| N2 | C2 | C3 | 123.6° | 120.1° |
| N2 | C2 | C7 | 117.2° | 120.0° |
| C2 | N2 | H3 | 111.9° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C3 | C2 | C7 | 119.2° | 119.9° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | H5 | 120.5° | 119.9° |
| C4 | C5 | F1 | 119.4° | 119.9° |
| C4 | C5 | C6 | 121.8° | 120.1° |
| C5 | C4 | H5 | 120.5° | 120.0° |
| F1 | C5 | C6 | 118.8° | 120.0° |
| C5 | C6 | CL1 | 119.8° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| CL1 | C6 | C7 | 120.4° | 120.0° |
| C6 | C7 | C2 | 119.6° | 119.9° |
| C6 | C7 | H6 | 120.2° | 120.0° |
| C2 | C7 | H6 | 120.2° | 120.0° |
| H2 | N1 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | S1 | N2 | 179.9° | 179.7° |
| N1 | C1 | N2 | C2 | 177.5° | 174.2° |
| C1 | N1 | H2 | H1 | 180.0° | 180.0° |
| N1 | C1 | N2 | H3 | 2.5° | 5.8° |
| S1 | C1 | N2 | C2 | 2.6° | 5.5° |
| S1 | C1 | N1 | H2 | 0.0° | 0.0° |
| S1 | C1 | N1 | H1 | 180.0° | 180.0° |
| S1 | C1 | N2 | H3 | 177.4° | 174.5° |
| C1 | N2 | C2 | H3 | 180.0° | 180.0° |
| C1 | N2 | C2 | C3 | 4.6° | 138.3° |
| C1 | N2 | C2 | C7 | 175.1° | 42.0° |
| N2 | C1 | N1 | H2 | 179.9° | 179.7° |
| N2 | C1 | N1 | H1 | 0.1° | 0.3° |
| N2 | C2 | C3 | C7 | 179.7° | 179.7° |
| N2 | C2 | C3 | C4 | 179.9° | 179.7° |
| N2 | C2 | C7 | C6 | 180.0° | 179.7° |
| N2 | C2 | C3 | H4 | 0.1° | 0.3° |
| N2 | C2 | C7 | H6 | 0.0° | 0.3° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C2 | C3 | C4 | H5 | 179.6° | 180.0° |
| C3 | C2 | C7 | H6 | 179.8° | 180.0° |
| C3 | C2 | N2 | H3 | 175.4° | 41.8° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | F1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C7 | 0.4° | 0.0° |
| C4 | C5 | F1 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | CL1 | 179.9° | 179.9° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C3 | H4 | 179.6° | 180.0° |
| F1 | C5 | C6 | CL1 | 0.1° | 0.0° |
| F1 | C5 | C6 | C7 | 179.9° | 180.0° |
| F1 | C5 | C4 | H5 | 0.0° | 0.0° |
| C5 | C6 | CL1 | C7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H5 | 179.8° | 179.9° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| CL1 | C6 | C7 | C2 | 179.9° | 179.9° |
| CL1 | C6 | C7 | H6 | 0.0° | 0.0° |
| C6 | C7 | C2 | H6 | 180.0° | 180.0° |
| C7 | C2 | C3 | H4 | 179.6° | 180.0° |
| C7 | C2 | N2 | H3 | 4.8° | 137.9° |
| H4 | C3 | C4 | H5 | 0.4° | 0.0° |
