A1EFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | S1 | sing | 1.56Å | 1.61Å | Aromatic |
| N1 | S1 | sing | 1.56Å | 1.62Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 110.7° | 109.4° |
| O1 | C1 | H3 | 109.2° | 109.5° |
| O1 | C1 | H4 | 109.2° | 109.5° |
| C1 | O1 | H6 | 109.5° | 114.0° |
| C1 | C2 | C7 | 120.6° | 119.2° |
| C1 | C2 | C3 | 119.2° | 119.2° |
| C2 | C1 | H3 | 109.2° | 109.5° |
| C2 | C1 | H4 | 109.2° | 109.5° |
| C7 | C2 | C3 | 120.2° | 121.6° |
| C2 | C7 | C6 | 122.9° | 121.6° |
| C2 | C7 | H2 | 118.6° | 119.2° |
| C2 | C3 | C4 | 118.9° | 119.9° |
| C2 | C3 | H5 | 120.5° | 120.0° |
| C7 | C6 | C5 | 118.1° | 119.9° |
| C7 | C6 | H1 | 121.0° | 120.1° |
| C6 | C7 | H2 | 118.6° | 119.2° |
| C3 | C4 | C5 | 120.0° | 118.5° |
| C3 | C4 | N2 | 126.4° | 131.0° |
| C4 | C3 | H5 | 120.5° | 120.1° |
| C6 | C5 | C4 | 119.9° | 118.5° |
| C6 | C5 | N1 | 127.0° | 131.0° |
| C5 | C6 | H1 | 120.9° | 120.0° |
| C5 | C4 | N2 | 113.6° | 110.5° |
| C4 | C5 | N1 | 113.1° | 110.5° |
| C4 | N2 | S1 | 105.7° | 109.4° |
| C5 | N1 | S1 | 105.9° | 109.4° |
| N2 | S1 | N1 | 101.6° | 100.2° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H3 | 120.2° | 120.0° |
| O1 | C1 | C2 | H4 | 120.2° | 120.0° |
| O1 | C1 | C2 | C7 | 162.4° | 90.0° |
| O1 | C1 | C2 | C3 | 18.0° | 90.0° |
| O1 | C1 | H3 | H4 | 119.4° | 120.0° |
| C1 | C2 | C7 | C3 | 179.6° | 180.0° |
| C1 | C2 | C7 | C6 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C7 | H2 | 0.3° | 0.0° |
| C2 | C1 | H3 | H4 | 119.4° | 120.0° |
| C1 | C2 | C3 | H5 | 0.1° | 0.0° |
| C2 | C1 | O1 | H6 | 180.0° | 180.0° |
| C2 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C7 | C6 | C5 | 0.5° | 0.0° |
| C2 | C7 | C6 | H1 | 179.5° | 180.0° |
| C7 | C2 | C1 | H3 | 77.4° | 150.0° |
| C7 | C2 | C1 | H4 | 42.2° | 30.0° |
| C7 | C2 | C3 | H5 | 179.5° | 179.9° |
| C3 | C2 | C7 | C6 | 0.7° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | N2 | 179.8° | 180.0° |
| C3 | C2 | C7 | H2 | 179.3° | 180.0° |
| C3 | C2 | C1 | H3 | 102.2° | 30.0° |
| C3 | C2 | C1 | H4 | 138.2° | 150.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C5 | N1 | 179.2° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | N2 | 179.7° | 180.0° |
| C3 | C4 | C5 | N1 | 179.5° | 179.9° |
| C3 | C4 | N2 | S1 | 178.3° | 180.0° |
| C6 | C5 | C4 | N1 | 179.5° | 179.9° |
| C6 | C5 | C4 | N2 | 179.7° | 180.0° |
| C6 | C5 | N1 | S1 | 178.4° | 179.9° |
| C5 | C6 | C7 | H2 | 179.5° | 180.0° |
| C5 | C4 | N2 | S1 | 1.3° | 0.1° |
| C4 | C5 | N1 | S1 | 1.0° | 0.1° |
| C4 | C5 | C6 | H1 | 179.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 180.0° |
| N2 | C4 | C5 | N1 | 0.2° | 0.1° |
| C4 | N2 | S1 | N1 | 1.8° | 0.0° |
| N2 | C4 | C3 | H5 | 0.2° | 0.1° |
| C5 | N1 | S1 | N2 | 1.7° | 0.1° |
| N1 | C5 | C6 | H1 | 0.8° | 0.1° |
| H1 | C6 | C7 | H2 | 0.5° | 0.0° |
| H3 | C1 | O1 | H6 | 59.8° | 60.0° |
| H4 | C1 | O1 | H6 | 59.8° | 60.0° |
