A1AEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C1 | doub | 1.21Å | 1.25Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| C1 | O8 | sing | 1.35Å | 1.25Å | |
| C2 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| O13 | S10 | doub | 1.42Å | 1.42Å | |
| C5 | S10 | sing | 1.76Å | 1.75Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| S10 | O11 | doub | 1.42Å | 1.42Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O8 | H5 | sing | 0.97Å | 0.95Å | |
| S10 | F1 | sing | 1.61Å | 1.61Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C1 | C2 | 117.3° | 120.0° |
| O9 | C1 | O8 | 124.8° | 120.0° |
| C4 | C3 | C2 | 120.6° | 119.8° |
| C3 | C4 | C5 | 119.6° | 120.2° |
| C3 | C4 | H4 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.1° |
| C3 | C2 | C1 | 119.8° | 120.1° |
| C3 | C2 | C7 | 119.2° | 119.7° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C5 | S10 | 119.4° | 119.8° |
| C4 | C5 | C6 | 120.4° | 120.3° |
| C5 | C4 | H4 | 120.2° | 119.9° |
| C2 | C1 | O8 | 117.9° | 120.0° |
| C1 | C2 | C7 | 120.9° | 120.1° |
| C1 | O8 | H5 | 109.5° | 117.1° |
| C2 | C7 | C6 | 120.6° | 119.9° |
| C2 | C7 | H7 | 119.7° | 120.1° |
| O13 | S10 | C5 | 110.3° | 106.4° |
| O13 | S10 | O11 | 120.7° | 123.2° |
| O13 | S10 | F1 | 108.1° | 106.4° |
| S10 | C5 | C6 | 120.1° | 119.9° |
| C5 | S10 | O11 | 110.0° | 106.4° |
| C5 | S10 | F1 | 100.5° | 107.2° |
| C5 | C6 | C7 | 119.5° | 120.1° |
| C5 | C6 | H6 | 120.2° | 119.9° |
| C7 | C6 | H6 | 120.3° | 120.0° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| O11 | S10 | F1 | 105.2° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C1 | C2 | C3 | 5.0° | 179.8° |
| O9 | C1 | C2 | O8 | 179.3° | 180.0° |
| O9 | C1 | C2 | C7 | 174.1° | 0.0° |
| O9 | C1 | O8 | H5 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C7 | 0.9° | 0.6° |
| C3 | C4 | C5 | S10 | 178.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | C1 | C7 | 179.1° | 179.7° |
| C3 | C2 | C1 | O8 | 175.8° | 0.3° |
| C3 | C2 | C7 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H4 | 179.6° | 179.7° |
| C3 | C2 | C7 | H7 | 179.6° | 179.8° |
| C4 | C5 | S10 | O13 | 19.2° | 90.0° |
| C4 | C5 | S10 | C6 | 178.3° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.1° |
| C4 | C5 | S10 | O11 | 154.7° | 42.9° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | S10 | F1 | 94.7° | 156.4° |
| C1 | C2 | C7 | C6 | 179.5° | 180.0° |
| C1 | C2 | C7 | H7 | 0.5° | 0.1° |
| C1 | C2 | C3 | H3 | 0.0° | 0.3° |
| C2 | C1 | O8 | H5 | 179.2° | 180.0° |
| O8 | C1 | C2 | C7 | 5.2° | 180.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.1° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | H6 | 179.4° | 180.0° |
| C7 | C2 | C3 | H3 | 179.1° | 179.9° |
| O13 | S10 | C5 | O11 | 135.5° | 133.0° |
| O13 | S10 | C5 | F1 | 113.9° | 113.5° |
| O13 | S10 | C5 | C6 | 162.5° | 90.0° |
| O13 | S10 | O11 | F1 | 122.4° | 123.0° |
| S10 | C5 | C6 | C7 | 179.3° | 180.0° |
| C5 | S10 | O11 | F1 | 107.5° | 114.1° |
| S10 | C5 | C4 | H4 | 1.1° | 0.0° |
| S10 | C5 | C6 | H6 | 0.7° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | S10 | O11 | 27.1° | 137.0° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | S10 | F1 | 83.5° | 23.5° |
| H4 | C4 | C3 | H3 | 0.4° | 0.4° |
| H6 | C6 | C7 | H7 | 0.5° | 0.1° |
