A1EM7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| O2 | C6 | sing | 1.35Å | 1.22Å | |
| C6 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.72Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C3 | N1 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | O2 | 123.8° | 120.0° |
| O1 | C6 | C5 | 115.9° | 120.0° |
| O2 | C6 | C5 | 120.3° | 120.0° |
| C6 | O2 | H7 | 109.5° | 117.0° |
| C6 | C5 | S1 | 115.2° | 126.2° |
| C6 | C5 | C3 | 135.1° | 126.1° |
| S1 | C5 | C3 | 109.6° | 107.6° |
| C5 | S1 | C2 | 89.6° | 90.4° |
| C5 | C3 | C4 | 127.9° | 123.0° |
| C5 | C3 | N1 | 114.1° | 113.9° |
| S1 | C2 | N1 | 114.1° | 110.6° |
| S1 | C2 | C1 | 121.4° | 124.7° |
| C4 | C3 | N1 | 117.9° | 123.0° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C3 | C4 | H3 | 109.5° | 109.5° |
| C3 | N1 | C2 | 112.1° | 117.4° |
| N1 | C2 | C1 | 124.5° | 124.7° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.4° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | O2 | C5 | 178.4° | 179.9° |
| O1 | C6 | C5 | S1 | 10.0° | 179.9° |
| O1 | C6 | C5 | C3 | 170.4° | 0.1° |
| O1 | C6 | O2 | H7 | 0.0° | 0.1° |
| O2 | C6 | C5 | S1 | 168.5° | 0.0° |
| O2 | C6 | C5 | C3 | 11.0° | 180.0° |
| C6 | C5 | S1 | C3 | 179.7° | 180.0° |
| C6 | C5 | S1 | C2 | 177.9° | 180.0° |
| C6 | C5 | C3 | C4 | 1.1° | 0.0° |
| C6 | C5 | C3 | N1 | 178.8° | 180.0° |
| C5 | C6 | O2 | H7 | 178.4° | 180.0° |
| S1 | C5 | C3 | C4 | 178.4° | 180.0° |
| S1 | C5 | C3 | N1 | 1.6° | 0.0° |
| C5 | S1 | C2 | N1 | 5.1° | 0.0° |
| C5 | S1 | C2 | C1 | 174.6° | 180.0° |
| C3 | C5 | S1 | C2 | 1.8° | 0.0° |
| C5 | C3 | C4 | N1 | 179.9° | 180.0° |
| C5 | C3 | N1 | C2 | 5.5° | 0.0° |
| C5 | C3 | C4 | H1 | 179.9° | 90.0° |
| C5 | C3 | C4 | H2 | 60.0° | 150.0° |
| C5 | C3 | C4 | H3 | 59.9° | 30.1° |
| S1 | C2 | N1 | C3 | 6.9° | 0.0° |
| S1 | C2 | N1 | C1 | 179.6° | 180.0° |
| S1 | C2 | C1 | H4 | 0.0° | 89.9° |
| S1 | C2 | C1 | H5 | 120.0° | 30.0° |
| S1 | C2 | C1 | H6 | 120.0° | 150.0° |
| C4 | C3 | N1 | C2 | 174.6° | 180.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C3 | N1 | C2 | C1 | 172.7° | 180.0° |
| N1 | C3 | C4 | H1 | 0.0° | 90.0° |
| N1 | C3 | C4 | H2 | 120.0° | 30.0° |
| N1 | C3 | C4 | H3 | 120.0° | 149.9° |
| N1 | C2 | C1 | H4 | 179.6° | 90.0° |
| N1 | C2 | C1 | H5 | 59.6° | 150.0° |
| N1 | C2 | C1 | H6 | 60.4° | 30.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
