A1EHB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C2 | N1 | doub | 1.29Å | 1.31Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.73Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.34Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | S1 | 121.7° | 124.9° |
| C1 | C2 | N1 | 124.2° | 124.9° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| S1 | C2 | N1 | 114.1° | 110.2° |
| C2 | S1 | C5 | 89.6° | 90.3° |
| C2 | N1 | C3 | 111.2° | 117.1° |
| S1 | C5 | C3 | 109.6° | 108.0° |
| S1 | C5 | C6 | 122.7° | 126.0° |
| N1 | C3 | C5 | 115.1° | 114.5° |
| N1 | C3 | C4 | 119.0° | 122.8° |
| C5 | C3 | C4 | 125.9° | 122.7° |
| C3 | C5 | C6 | 127.6° | 126.0° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.5° |
| C3 | C4 | H3 | 109.5° | 109.4° |
| C5 | C6 | O1 | 112.3° | 109.5° |
| C5 | C6 | H4 | 108.7° | 109.5° |
| C5 | C6 | H5 | 108.7° | 109.5° |
| O1 | C6 | H4 | 108.8° | 109.4° |
| O1 | C6 | H5 | 108.8° | 109.5° |
| C6 | O1 | H9 | 109.5° | 114.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | S1 | N1 | 179.9° | 180.0° |
| C1 | C2 | S1 | C5 | 177.9° | 180.0° |
| C1 | C2 | N1 | C3 | 178.9° | 180.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| S1 | C2 | N1 | C3 | 1.0° | 0.0° |
| C2 | S1 | C5 | C3 | 4.7° | 0.0° |
| C2 | S1 | C5 | C6 | 176.8° | 180.0° |
| S1 | C2 | C1 | H6 | 0.0° | 90.1° |
| S1 | C2 | C1 | H7 | 120.0° | 150.1° |
| S1 | C2 | C1 | H8 | 120.0° | 30.0° |
| N1 | C2 | S1 | C5 | 2.2° | 0.0° |
| C2 | N1 | C3 | C5 | 4.9° | 0.1° |
| C2 | N1 | C3 | C4 | 174.9° | 180.0° |
| N1 | C2 | C1 | H6 | 179.9° | 89.9° |
| N1 | C2 | C1 | H7 | 60.1° | 29.9° |
| N1 | C2 | C1 | H8 | 59.9° | 150.0° |
| S1 | C5 | C3 | N1 | 6.4° | 0.0° |
| S1 | C5 | C3 | C6 | 178.4° | 180.0° |
| S1 | C5 | C3 | C4 | 173.4° | 180.0° |
| S1 | C5 | C6 | O1 | 24.8° | 90.0° |
| S1 | C5 | C6 | H4 | 145.2° | 30.0° |
| S1 | C5 | C6 | H5 | 95.7° | 150.0° |
| N1 | C3 | C5 | C4 | 179.8° | 180.0° |
| N1 | C3 | C5 | C6 | 175.3° | 180.0° |
| N1 | C3 | C4 | H1 | 0.0° | 90.0° |
| N1 | C3 | C4 | H2 | 120.0° | 150.0° |
| N1 | C3 | C4 | H3 | 120.0° | 30.0° |
| C3 | C5 | C6 | O1 | 153.4° | 90.0° |
| C5 | C3 | C4 | H1 | 179.8° | 90.0° |
| C5 | C3 | C4 | H2 | 60.2° | 30.0° |
| C5 | C3 | C4 | H3 | 59.8° | 150.0° |
| C3 | C5 | C6 | H4 | 33.0° | 150.0° |
| C3 | C5 | C6 | H5 | 86.1° | 30.0° |
| C4 | C3 | C5 | C6 | 4.9° | 0.0° |
| C3 | C4 | H1 | H2 | 120.0° | 120.0° |
| C3 | C4 | H1 | H3 | 120.0° | 120.0° |
| C3 | C4 | H2 | H3 | 120.0° | 120.0° |
| C5 | C6 | O1 | H4 | 120.4° | 119.9° |
| C5 | C6 | O1 | H5 | 120.4° | 120.1° |
| C5 | C6 | H4 | H5 | 118.7° | 120.1° |
| C5 | C6 | O1 | H9 | 180.0° | 180.0° |
| O1 | C6 | H4 | H5 | 118.7° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | O1 | H9 | 59.6° | 60.1° |
| H5 | C6 | O1 | H9 | 59.6° | 59.9° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
