A1CVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| C2 | C3 | doub | 1.37Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | S1 | sing | 1.71Å | 1.74Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | O1 | 122.7° | 120.0° |
| N1 | C1 | C2 | 118.4° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| O1 | C1 | C2 | 118.9° | 120.0° |
| C1 | C2 | C3 | 125.9° | 125.5° |
| C1 | C2 | S1 | 125.3° | 125.5° |
| C2 | C3 | C4 | 111.1° | 113.3° |
| C3 | C2 | S1 | 108.8° | 109.1° |
| C2 | C3 | H3 | 124.5° | 123.3° |
| C3 | C4 | C5 | 116.5° | 115.1° |
| C3 | C4 | H4 | 121.7° | 122.4° |
| C4 | C3 | H3 | 124.4° | 123.4° |
| C4 | C5 | S1 | 109.4° | 111.0° |
| C5 | C4 | H4 | 121.7° | 122.5° |
| C4 | C5 | H5 | 125.3° | 124.5° |
| C5 | S1 | C2 | 94.1° | 91.6° |
| S1 | C5 | H5 | 125.3° | 124.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | O1 | C2 | 179.9° | 180.0° |
| N1 | C1 | C2 | C3 | 23.0° | 180.0° |
| N1 | C1 | C2 | S1 | 156.7° | 0.3° |
| C1 | N1 | H1 | H2 | 180.0° | 180.0° |
| O1 | C1 | C2 | C3 | 157.1° | 0.0° |
| O1 | C1 | C2 | S1 | 23.1° | 179.7° |
| O1 | C1 | N1 | H1 | 0.0° | 0.0° |
| O1 | C1 | N1 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | S1 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 179.8° |
| C1 | C2 | S1 | C5 | 179.9° | 179.7° |
| C2 | C1 | N1 | H1 | 179.9° | 180.0° |
| C2 | C1 | N1 | H2 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 0.1° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | S1 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | S1 | 0.4° | 0.1° |
| C4 | C3 | C2 | S1 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | S1 | H5 | 180.0° | 180.0° |
| C4 | C5 | S1 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H3 | 179.6° | 179.9° |
| S1 | C5 | C4 | H4 | 179.7° | 180.0° |
| C2 | S1 | C5 | H5 | 179.9° | 180.0° |
| S1 | C2 | C3 | H3 | 179.7° | 179.9° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H4 | C4 | C3 | H3 | 0.4° | 0.1° |
