A1EE7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.76Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C6 | C7 | 118.6° | 120.0° |
| F1 | C6 | C5 | 118.1° | 120.1° |
| C7 | C6 | C5 | 123.3° | 119.9° |
| C6 | C7 | C8 | 118.3° | 119.9° |
| C6 | C7 | H4 | 120.9° | 120.0° |
| C6 | C5 | C4 | 118.2° | 120.0° |
| C6 | C5 | H3 | 120.9° | 120.0° |
| C7 | C8 | C3 | 119.5° | 120.1° |
| C8 | C7 | H4 | 120.8° | 120.1° |
| C7 | C8 | H5 | 120.3° | 119.9° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | 120.9° | 120.0° |
| C8 | C3 | C4 | 120.9° | 120.1° |
| C8 | C3 | S1 | 119.8° | 120.0° |
| C3 | C8 | H5 | 120.2° | 120.0° |
| C4 | C3 | S1 | 119.3° | 120.0° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C3 | S1 | O2 | 108.4° | 106.4° |
| C3 | S1 | O1 | 107.8° | 106.4° |
| C3 | S1 | N1 | 107.2° | 107.2° |
| C1 | C2 | N1 | 112.2° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| C1 | C2 | H9 | 108.8° | 109.4° |
| C1 | C2 | H10 | 108.8° | 109.4° |
| O2 | S1 | O1 | 119.4° | 123.2° |
| O2 | S1 | N1 | 106.7° | 106.4° |
| O1 | S1 | N1 | 106.8° | 106.4° |
| S1 | N1 | C2 | 121.0° | 120.0° |
| S1 | N1 | H1 | 106.5° | 120.0° |
| C2 | N1 | H1 | 106.5° | 120.0° |
| N1 | C2 | H9 | 108.8° | 109.5° |
| N1 | C2 | H10 | 108.8° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C6 | C7 | C5 | 179.8° | 179.9° |
| F1 | C6 | C7 | C8 | 179.7° | 180.0° |
| F1 | C6 | C5 | C4 | 179.9° | 180.0° |
| F1 | C6 | C5 | H3 | 0.1° | 0.1° |
| F1 | C6 | C7 | H4 | 0.2° | 0.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.1° |
| C6 | C7 | C8 | C3 | 0.9° | 0.0° |
| C7 | C6 | C5 | H3 | 179.7° | 180.0° |
| C6 | C7 | C8 | H5 | 179.1° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.1° |
| C6 | C5 | C4 | H2 | 179.8° | 179.8° |
| C5 | C6 | C7 | H4 | 179.9° | 179.9° |
| C7 | C8 | C3 | H5 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 1.4° | 0.0° |
| C7 | C8 | C3 | S1 | 179.2° | 179.7° |
| C5 | C4 | C3 | C8 | 1.0° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | S1 | 178.9° | 179.7° |
| C8 | C3 | C4 | S1 | 177.8° | 179.7° |
| C8 | C3 | S1 | O2 | 34.7° | 23.2° |
| C8 | C3 | S1 | O1 | 165.3° | 156.2° |
| C8 | C3 | S1 | N1 | 80.1° | 90.3° |
| C8 | C3 | C4 | H2 | 178.9° | 179.8° |
| C3 | C8 | C7 | H4 | 179.1° | 179.9° |
| C4 | C3 | S1 | O2 | 147.4° | 156.5° |
| C4 | C3 | S1 | O1 | 16.9° | 23.5° |
| C4 | C3 | S1 | N1 | 97.7° | 90.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C4 | C3 | C8 | H5 | 178.6° | 180.0° |
| C3 | S1 | O2 | O1 | 123.8° | 123.0° |
| C3 | S1 | O2 | N1 | 115.2° | 114.1° |
| C3 | S1 | O1 | N1 | 114.9° | 114.1° |
| C3 | S1 | N1 | C2 | 60.9° | 65.0° |
| C3 | S1 | N1 | H1 | 177.5° | 114.7° |
| S1 | C3 | C4 | H2 | 1.1° | 0.1° |
| S1 | C3 | C8 | H5 | 0.8° | 0.3° |
| C1 | C2 | N1 | S1 | 87.8° | 165.2° |
| C1 | C2 | N1 | H9 | 120.4° | 120.0° |
| C1 | C2 | N1 | H10 | 120.4° | 120.0° |
| C1 | C2 | N1 | H1 | 150.7° | 15.0° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H9 | H10 | 118.8° | 119.9° |
| O2 | S1 | O1 | N1 | 121.0° | 123.0° |
| O2 | S1 | N1 | C2 | 176.8° | 48.5° |
| O2 | S1 | N1 | H1 | 61.6° | 131.7° |
| O1 | S1 | N1 | C2 | 54.4° | 178.5° |
| O1 | S1 | N1 | H1 | 67.2° | 1.2° |
| S1 | N1 | C2 | H1 | 121.6° | 179.7° |
| S1 | N1 | C2 | H9 | 151.8° | 74.8° |
| S1 | N1 | C2 | H10 | 32.7° | 45.3° |
| N1 | C2 | C1 | H6 | 180.0° | 60.0° |
| N1 | C2 | C1 | H7 | 60.0° | 179.9° |
| N1 | C2 | C1 | H8 | 60.0° | 60.0° |
| N1 | C2 | H9 | H10 | 118.7° | 120.1° |
| H1 | N1 | C2 | H9 | 30.2° | 105.0° |
| H1 | N1 | C2 | H10 | 88.9° | 135.0° |
| H2 | C4 | C5 | H3 | 0.3° | 0.2° |
| H4 | C7 | C8 | H5 | 0.9° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H6 | C1 | C2 | H9 | 59.6° | 60.0° |
| H6 | C1 | C2 | H10 | 59.6° | 180.0° |
| H7 | C1 | C2 | H9 | 60.4° | 59.9° |
| H7 | C1 | C2 | H10 | 179.6° | 60.0° |
| H8 | C1 | C2 | H9 | 179.6° | 180.0° |
| H8 | C1 | C2 | H10 | 60.4° | 60.0° |
