A1EHF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.35Å | 1.32Å | |
| C6 | O1 | doub | 1.22Å | 1.24Å | |
| C6 | C4 | sing | 1.47Å | 1.48Å | |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C5 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.34Å | 1.40Å | Aromatic |
| S1 | C3 | sing | 1.71Å | 1.71Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| 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) |
| N1 | C6 | O1 | 122.9° | 120.0° |
| N1 | C6 | C4 | 117.4° | 120.0° |
| C6 | N1 | H1 | 120.0° | 120.0° |
| C6 | N1 | H2 | 120.0° | 120.0° |
| O1 | C6 | C4 | 119.8° | 120.0° |
| C6 | C4 | C5 | 128.4° | 125.5° |
| C6 | C4 | S1 | 119.0° | 125.5° |
| C4 | C5 | C2 | 112.0° | 113.3° |
| C5 | C4 | S1 | 112.5° | 109.1° |
| C4 | C5 | H3 | 124.0° | 123.3° |
| C5 | C2 | C1 | 124.6° | 122.5° |
| C5 | C2 | C3 | 111.4° | 115.1° |
| C2 | C5 | H3 | 124.0° | 123.3° |
| C4 | S1 | C3 | 91.1° | 91.6° |
| C1 | C2 | C3 | 123.9° | 122.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C3 | S1 | 112.7° | 111.0° |
| C2 | C3 | H7 | 123.7° | 124.6° |
| S1 | C3 | H7 | 123.7° | 124.5° |
| H1 | N1 | H2 | 120.0° | 120.1° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | O1 | C4 | 179.7° | 180.0° |
| N1 | C6 | C4 | C5 | 2.8° | 179.7° |
| N1 | C6 | C4 | S1 | 177.4° | 0.0° |
| C6 | N1 | H1 | H2 | 180.0° | 179.7° |
| O1 | C6 | C4 | C5 | 177.0° | 0.3° |
| O1 | C6 | C4 | S1 | 2.9° | 180.0° |
| O1 | C6 | N1 | H1 | 0.0° | 0.0° |
| O1 | C6 | N1 | H2 | 180.0° | 179.7° |
| C6 | C4 | C5 | S1 | 179.9° | 179.8° |
| C6 | C4 | C5 | C2 | 174.4° | 179.7° |
| C6 | C4 | S1 | C3 | 177.6° | 179.7° |
| C4 | C6 | N1 | H1 | 179.7° | 180.0° |
| C4 | C6 | N1 | H2 | 0.3° | 0.3° |
| C6 | C4 | C5 | H3 | 5.6° | 0.2° |
| C4 | C5 | C2 | H3 | 180.0° | 179.9° |
| C4 | C5 | C2 | C1 | 173.8° | 180.0° |
| C4 | C5 | C2 | C3 | 6.6° | 0.1° |
| C5 | C4 | S1 | C3 | 2.3° | 0.0° |
| C2 | C5 | C4 | S1 | 5.5° | 0.1° |
| C5 | C2 | C1 | C3 | 179.6° | 179.9° |
| C5 | C2 | C3 | S1 | 4.8° | 0.0° |
| C5 | C2 | C1 | H4 | 90.2° | 89.9° |
| C5 | C2 | C1 | H5 | 149.8° | 150.0° |
| C5 | C2 | C1 | H6 | 29.8° | 30.0° |
| C5 | C2 | C3 | H7 | 175.2° | 179.9° |
| C4 | S1 | C3 | C2 | 1.5° | 0.0° |
| S1 | C4 | C5 | H3 | 174.5° | 180.0° |
| C4 | S1 | C3 | H7 | 178.5° | 180.0° |
| C1 | C2 | C3 | S1 | 175.5° | 179.9° |
| C1 | C2 | C5 | H3 | 6.2° | 0.1° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H6 | 120.0° | 119.9° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C1 | C2 | C3 | H7 | 4.5° | 0.0° |
| C2 | C3 | S1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C5 | H3 | 173.4° | 180.0° |
| C3 | C2 | C1 | H4 | 90.2° | 90.0° |
| C3 | C2 | C1 | H5 | 29.8° | 30.1° |
| C3 | C2 | C1 | H6 | 149.8° | 150.1° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
