BSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | F10 | sing | 1.35Å | 1.40Å | |
| C2 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N8 | sing | 1.47Å | 1.49Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H9 | sing | 1.01Å | 1.00Å | |
| N8 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C7 | C4 | 124.7° | 120.0° |
| C7 | C9 | C6 | 116.1° | 120.1° |
| C9 | C7 | H1 | 117.6° | 120.0° |
| C7 | C9 | H2 | 121.9° | 120.0° |
| C7 | C4 | C1 | 119.5° | 120.0° |
| C4 | C7 | H1 | 117.6° | 119.9° |
| C7 | C4 | H3 | 120.3° | 120.0° |
| C9 | C6 | C3 | 119.3° | 119.9° |
| C6 | C9 | H2 | 121.9° | 120.0° |
| C9 | C6 | H4 | 120.3° | 120.0° |
| C4 | C1 | C3 | 115.0° | 120.0° |
| C4 | C1 | C2 | 120.2° | 120.0° |
| C1 | C4 | H3 | 120.2° | 120.0° |
| C6 | C3 | C1 | 125.3° | 119.9° |
| C6 | C3 | F10 | 117.1° | 120.0° |
| C3 | C6 | H4 | 120.4° | 120.0° |
| C3 | C1 | C2 | 124.8° | 120.0° |
| C1 | C3 | F10 | 117.6° | 120.0° |
| C1 | C2 | C5 | 107.5° | 109.5° |
| C1 | C2 | H5 | 109.9° | 109.5° |
| C1 | C2 | H6 | 110.0° | 109.4° |
| C2 | C5 | N8 | 111.6° | 109.5° |
| C5 | C2 | H5 | 110.0° | 109.5° |
| C5 | C2 | H6 | 110.0° | 109.5° |
| C2 | C5 | H7 | 108.9° | 109.5° |
| C2 | C5 | H8 | 108.9° | 109.5° |
| N8 | C5 | H7 | 108.9° | 109.5° |
| N8 | C5 | H8 | 108.9° | 109.4° |
| C5 | N8 | H9 | 109.5° | 111.0° |
| C5 | N8 | H10 | 109.5° | 111.0° |
| H5 | C2 | H6 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | N8 | H10 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C7 | C4 | H1 | 180.0° | 179.7° |
| C7 | C9 | C6 | H2 | 180.0° | 180.0° |
| C9 | C7 | C4 | C1 | 1.1° | 0.0° |
| C7 | C9 | C6 | C3 | 0.5° | 0.0° |
| C9 | C7 | C4 | H3 | 178.8° | 180.0° |
| C7 | C9 | C6 | H4 | 179.5° | 179.9° |
| C4 | C7 | C9 | C6 | 1.5° | 0.0° |
| C7 | C4 | C1 | H3 | 180.0° | 180.0° |
| C7 | C4 | C1 | C3 | 0.2° | 0.0° |
| C7 | C4 | C1 | C2 | 179.9° | 180.0° |
| C4 | C7 | C9 | H2 | 178.5° | 180.0° |
| C9 | C6 | C3 | H4 | 180.0° | 180.0° |
| C9 | C6 | C3 | C1 | 0.8° | 0.0° |
| C9 | C6 | C3 | F10 | 179.6° | 180.0° |
| C6 | C9 | C7 | H1 | 178.6° | 179.7° |
| C4 | C1 | C3 | C6 | 1.1° | 0.1° |
| C4 | C1 | C3 | C2 | 179.7° | 179.9° |
| C4 | C1 | C3 | F10 | 179.9° | 180.0° |
| C4 | C1 | C2 | C5 | 98.5° | 100.0° |
| C1 | C4 | C7 | H1 | 178.9° | 179.7° |
| C4 | C1 | C2 | H5 | 141.8° | 140.0° |
| C4 | C1 | C2 | H6 | 21.2° | 20.0° |
| C6 | C3 | C1 | F10 | 178.8° | 180.0° |
| C6 | C3 | C1 | C2 | 179.2° | 180.0° |
| C3 | C6 | C9 | H2 | 179.5° | 180.0° |
| C3 | C1 | C2 | C5 | 81.2° | 80.0° |
| C3 | C1 | C4 | H3 | 179.8° | 180.0° |
| C1 | C3 | C6 | H4 | 179.2° | 180.0° |
| C3 | C1 | C2 | H5 | 38.5° | 40.0° |
| C3 | C1 | C2 | H6 | 159.0° | 160.0° |
| C2 | C1 | C3 | F10 | 0.4° | 0.0° |
| C1 | C2 | C5 | H5 | 119.7° | 120.0° |
| C1 | C2 | C5 | H6 | 119.7° | 120.0° |
| C1 | C2 | C5 | N8 | 164.9° | 180.0° |
| C2 | C1 | C4 | H3 | 0.1° | 0.1° |
| C1 | C2 | H5 | H6 | 120.9° | 120.0° |
| C1 | C2 | C5 | H7 | 74.8° | 60.0° |
| C1 | C2 | C5 | H8 | 44.6° | 60.0° |
| F10 | C3 | C6 | H4 | 0.4° | 0.0° |
| C2 | C5 | N8 | H7 | 120.3° | 120.0° |
| C2 | C5 | N8 | H8 | 120.3° | 120.0° |
| C5 | C2 | H5 | H6 | 120.9° | 120.0° |
| C2 | C5 | H7 | H8 | 119.0° | 120.0° |
| C2 | C5 | N8 | H9 | 180.0° | 56.0° |
| C2 | C5 | N8 | H10 | 60.0° | 180.0° |
| N8 | C5 | C2 | H5 | 45.2° | 60.0° |
| N8 | C5 | C2 | H6 | 75.4° | 60.0° |
| N8 | C5 | H7 | H8 | 119.0° | 120.0° |
| C5 | N8 | H9 | H10 | 120.0° | 124.0° |
| H1 | C7 | C9 | H2 | 1.4° | 0.4° |
| H1 | C7 | C4 | H3 | 1.1° | 0.3° |
| H2 | C9 | C6 | H4 | 0.5° | 0.0° |
| H5 | C2 | C5 | H7 | 165.5° | 180.0° |
| H5 | C2 | C5 | H8 | 75.1° | 59.9° |
| H6 | C2 | C5 | H7 | 44.9° | 60.0° |
| H6 | C2 | C5 | H8 | 164.3° | 180.0° |
| H7 | C5 | N8 | H9 | 59.7° | 64.0° |
| H7 | C5 | N8 | H10 | 179.7° | 60.0° |
| H8 | C5 | N8 | H9 | 59.7° | 176.0° |
| H8 | C5 | N8 | H10 | 60.3° | 60.0° |
