A1EEB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | S1 | sing | 1.77Å | 1.73Å | |
| C2 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| S1 | N1 | sing | 1.69Å | 1.71Å | |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.46Å | 1.48Å | |
| N1 | C1 | sing | 1.33Å | 1.34Å | |
| C1 | O1 | doub | 1.22Å | 1.21Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | C3 | 117.8° | 120.0° |
| F1 | C4 | C5 | 118.1° | 120.0° |
| C4 | C3 | C2 | 116.2° | 119.7° |
| C3 | C4 | C5 | 124.1° | 119.9° |
| C4 | C3 | H2 | 121.9° | 120.2° |
| C3 | C2 | S1 | 127.5° | 132.9° |
| C3 | C2 | C7 | 121.2° | 120.8° |
| C2 | C3 | H2 | 121.8° | 120.1° |
| C4 | C5 | C6 | 119.1° | 121.0° |
| C4 | C5 | H3 | 120.4° | 119.5° |
| S1 | C2 | C7 | 111.4° | 106.3° |
| C2 | S1 | N1 | 89.3° | 96.6° |
| C2 | C7 | C6 | 120.6° | 118.0° |
| C2 | C7 | C1 | 112.4° | 111.9° |
| S1 | N1 | C1 | 116.2° | 108.6° |
| S1 | N1 | H1 | 121.9° | 125.7° |
| C5 | C6 | C7 | 118.8° | 120.5° |
| C6 | C5 | H3 | 120.5° | 119.5° |
| C5 | C6 | H4 | 120.6° | 119.8° |
| C6 | C7 | C1 | 127.0° | 130.1° |
| C7 | C6 | H4 | 120.6° | 119.7° |
| C7 | C1 | N1 | 107.0° | 116.7° |
| C7 | C1 | O1 | 126.3° | 121.7° |
| N1 | C1 | O1 | 126.6° | 121.6° |
| C1 | N1 | H1 | 121.9° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | C3 | C5 | 180.0° | 180.0° |
| F1 | C4 | C3 | C2 | 180.0° | 180.0° |
| F1 | C4 | C5 | C6 | 180.0° | 179.6° |
| F1 | C4 | C3 | H2 | 0.0° | 0.0° |
| F1 | C4 | C5 | H3 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | S1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.3° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | S1 | C7 | 179.9° | 179.7° |
| C3 | C2 | S1 | N1 | 170.6° | 180.0° |
| C3 | C2 | C7 | C6 | 0.2° | 0.3° |
| C3 | C2 | C7 | C1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.6° |
| C4 | C5 | C6 | C7 | 0.1° | 0.4° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| S1 | C2 | C7 | C6 | 179.9° | 180.0° |
| S1 | C2 | C7 | C1 | 0.1° | 0.2° |
| C2 | S1 | N1 | C1 | 18.4° | 0.3° |
| C2 | S1 | N1 | H1 | 161.6° | 180.0° |
| S1 | C2 | C3 | H2 | 0.0° | 0.0° |
| C7 | C2 | S1 | N1 | 9.3° | 0.3° |
| C2 | C7 | C6 | C5 | 0.1° | 0.1° |
| C2 | C7 | C6 | C1 | 179.8° | 179.7° |
| C2 | C7 | C1 | N1 | 12.8° | 0.0° |
| C2 | C7 | C1 | O1 | 167.2° | 180.0° |
| C7 | C2 | C3 | H2 | 179.9° | 179.7° |
| C2 | C7 | C6 | H4 | 179.9° | 179.7° |
| S1 | N1 | C1 | C7 | 20.8° | 0.2° |
| S1 | N1 | C1 | H1 | 180.0° | 179.7° |
| S1 | N1 | C1 | O1 | 159.2° | 179.8° |
| C5 | C6 | C7 | H4 | 180.0° | 179.6° |
| C5 | C6 | C7 | C1 | 179.9° | 179.6° |
| C6 | C7 | C1 | N1 | 167.5° | 179.7° |
| C6 | C7 | C1 | O1 | 12.6° | 0.3° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C1 | N1 | O1 | 180.0° | 180.0° |
| C7 | C1 | N1 | H1 | 159.2° | 179.9° |
| C1 | C7 | C6 | H4 | 0.1° | 0.0° |
| O1 | C1 | N1 | H1 | 20.8° | 0.0° |
| H3 | C5 | C6 | H4 | 0.0° | 0.3° |
