FBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F10 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | S9 | sing | 1.76Å | 1.68Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.49Å | Aromatic |
| S9 | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | C2 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.29Å | 1.36Å | Aromatic |
| C8 | N11 | sing | 1.38Å | 1.35Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C5 | C4 | 119.3° | 120.0° |
| F10 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | C6 | 121.6° | 119.9° |
| C5 | C4 | C3 | 117.5° | 120.2° |
| C5 | C4 | H3 | 121.3° | 119.9° |
| C5 | C6 | C1 | 122.3° | 120.6° |
| C5 | C6 | H1 | 118.8° | 119.7° |
| C4 | C3 | S9 | 125.0° | 131.2° |
| C4 | C3 | C2 | 121.6° | 120.4° |
| C3 | C4 | H3 | 121.2° | 119.9° |
| C6 | C1 | C2 | 119.0° | 120.5° |
| C1 | C6 | H1 | 118.8° | 119.8° |
| C6 | C1 | H2 | 120.5° | 119.8° |
| S9 | C3 | C2 | 113.4° | 108.5° |
| C3 | S9 | C8 | 88.8° | 90.4° |
| C3 | C2 | C1 | 118.1° | 118.5° |
| C3 | C2 | N7 | 109.9° | 112.8° |
| S9 | C8 | N7 | 116.0° | 110.4° |
| S9 | C8 | N11 | 122.1° | 124.8° |
| C1 | C2 | N7 | 132.0° | 128.7° |
| C2 | C1 | H2 | 120.5° | 119.7° |
| C2 | N7 | C8 | 111.9° | 117.8° |
| N7 | C8 | N11 | 121.8° | 124.8° |
| C8 | N11 | H4 | 109.5° | 120.0° |
| C8 | N11 | H5 | 109.4° | 120.1° |
| H4 | N11 | H5 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C5 | C4 | C6 | 179.9° | 179.8° |
| F10 | C5 | C4 | C3 | 180.0° | 180.0° |
| F10 | C5 | C6 | C1 | 179.8° | 180.0° |
| F10 | C5 | C6 | H1 | 0.1° | 0.1° |
| F10 | C5 | C4 | H3 | 0.0° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.2° |
| C5 | C4 | C3 | S9 | 179.7° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | H1 | 179.9° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.2° |
| C5 | C6 | C1 | H1 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | H2 | 179.9° | 179.9° |
| C6 | C5 | C4 | H3 | 180.0° | 179.7° |
| C4 | C3 | S9 | C2 | 179.6° | 179.9° |
| C4 | C3 | S9 | C8 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.4° |
| C4 | C3 | C2 | N7 | 179.6° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.4° |
| C6 | C1 | C2 | H2 | 180.0° | 179.9° |
| C6 | C1 | C2 | N7 | 179.7° | 179.8° |
| S9 | C3 | C2 | C1 | 179.8° | 179.6° |
| S9 | C3 | C2 | N7 | 0.0° | 0.1° |
| C3 | S9 | C8 | N7 | 0.6° | 0.0° |
| C3 | S9 | C8 | N11 | 180.0° | 180.0° |
| S9 | C3 | C4 | H3 | 0.3° | 0.0° |
| C2 | C3 | S9 | C8 | 0.3° | 0.1° |
| C3 | C2 | C1 | N7 | 179.7° | 179.4° |
| C3 | C2 | N7 | C8 | 0.5° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H3 | 179.8° | 179.9° |
| S9 | C8 | N7 | C2 | 0.7° | 0.1° |
| S9 | C8 | N7 | N11 | 179.4° | 180.0° |
| S9 | C8 | N11 | H4 | 0.0° | 0.0° |
| S9 | C8 | N11 | H5 | 120.0° | 180.0° |
| C1 | C2 | N7 | C8 | 179.8° | 179.6° |
| C2 | C1 | C6 | H1 | 179.9° | 179.9° |
| C2 | N7 | C8 | N11 | 179.9° | 179.9° |
| N7 | C2 | C1 | H2 | 0.3° | 0.3° |
| N7 | C8 | N11 | H4 | 179.3° | 180.0° |
| N7 | C8 | N11 | H5 | 59.3° | 0.0° |
| C8 | N11 | H4 | H5 | 120.0° | 180.0° |
| H1 | C6 | C1 | H2 | 0.1° | 0.0° |
