A1EM8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | S1 | sing | 1.71Å | 1.71Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.38Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C4 | S1 | 115.9° | 110.2° |
| C4 | N2 | C3 | 108.9° | 117.1° |
| N2 | C4 | H4 | 122.1° | 124.9° |
| C4 | S1 | C2 | 88.6° | 90.3° |
| S1 | C4 | H4 | 122.0° | 125.0° |
| N2 | C3 | C2 | 116.3° | 114.5° |
| N2 | C3 | H7 | 121.9° | 122.7° |
| S1 | C2 | C3 | 109.6° | 108.0° |
| S1 | C2 | C1 | 121.8° | 126.0° |
| C3 | C2 | C1 | 128.6° | 126.0° |
| C2 | C3 | H7 | 121.9° | 122.8° |
| C2 | C1 | N1 | 111.7° | 109.5° |
| C2 | C1 | H5 | 108.9° | 109.4° |
| C2 | C1 | H6 | 108.9° | 109.5° |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.4° | 111.0° |
| N1 | C1 | H5 | 108.9° | 109.5° |
| N1 | C1 | H6 | 108.9° | 109.5° |
| H1 | N1 | H2 | 109.5° | 110.9° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C4 | S1 | H4 | 180.0° | 179.8° |
| N2 | C4 | S1 | C2 | 7.2° | 0.0° |
| C4 | N2 | C3 | C2 | 1.4° | 0.0° |
| C4 | N2 | C3 | H7 | 178.6° | 180.0° |
| S1 | C4 | N2 | C3 | 4.7° | 0.0° |
| C4 | S1 | C2 | C3 | 7.3° | 0.0° |
| C4 | S1 | C2 | C1 | 172.0° | 180.0° |
| N2 | C3 | C2 | S1 | 6.6° | 0.0° |
| N2 | C3 | C2 | H7 | 180.0° | 180.0° |
| N2 | C3 | C2 | C1 | 172.7° | 180.0° |
| C3 | N2 | C4 | H4 | 175.3° | 179.8° |
| S1 | C2 | C3 | C1 | 179.3° | 179.9° |
| S1 | C2 | C1 | N1 | 87.4° | 90.1° |
| C2 | S1 | C4 | H4 | 172.8° | 179.8° |
| S1 | C2 | C1 | H5 | 33.0° | 149.9° |
| S1 | C2 | C1 | H6 | 152.3° | 30.0° |
| S1 | C2 | C3 | H7 | 173.4° | 180.0° |
| C3 | C2 | C1 | N1 | 91.8° | 90.0° |
| C3 | C2 | C1 | H5 | 147.8° | 30.0° |
| C3 | C2 | C1 | H6 | 28.5° | 150.0° |
| C2 | C1 | N1 | H5 | 120.4° | 119.9° |
| C2 | C1 | N1 | H6 | 120.3° | 120.0° |
| C2 | C1 | N1 | H1 | 180.0° | 56.1° |
| C2 | C1 | N1 | H2 | 60.0° | 180.0° |
| C2 | C1 | H5 | H6 | 119.0° | 120.0° |
| C1 | C2 | C3 | H7 | 7.3° | 0.0° |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | H5 | H6 | 119.0° | 120.1° |
| H1 | N1 | C1 | H5 | 59.7° | 176.0° |
| H1 | N1 | C1 | H6 | 59.7° | 64.0° |
| H2 | N1 | C1 | H5 | 179.6° | 60.1° |
| H2 | N1 | C1 | H6 | 60.3° | 60.0° |
