TBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.45Å | Aromatic |
| C1 | BR11 | sing | 1.89Å | 1.91Å | |
| C2 | C3 | sing | 1.36Å | 1.44Å | Aromatic |
| C2 | BR12 | sing | 1.89Å | 1.93Å | |
| C3 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | BR13 | sing | 1.89Å | 1.92Å | |
| C4 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | BR10 | sing | 1.89Å | 1.93Å | |
| N5 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | N9 | sing | 1.40Å | 1.42Å | Aromatic |
| N5 | H51 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.35Å | 1.40Å | Aromatic |
| N8 | N9 | doub | 1.29Å | 1.24Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.3° | 120.4° |
| C2 | C1 | BR11 | 120.4° | 119.8° |
| C1 | C2 | C3 | 119.8° | 120.7° |
| C1 | C2 | BR12 | 120.8° | 119.6° |
| C4 | C1 | BR11 | 119.3° | 119.8° |
| C1 | C4 | C6 | 116.9° | 119.7° |
| C1 | C4 | BR10 | 123.4° | 120.2° |
| C3 | C2 | BR12 | 119.4° | 119.6° |
| C2 | C3 | C7 | 117.7° | 119.9° |
| C2 | C3 | BR13 | 123.0° | 120.0° |
| C7 | C3 | BR13 | 119.4° | 120.1° |
| C3 | C7 | C6 | 122.1° | 119.3° |
| C3 | C7 | N8 | 129.7° | 133.0° |
| C6 | C4 | BR10 | 119.8° | 120.1° |
| C4 | C6 | N5 | 131.1° | 134.0° |
| C4 | C6 | C7 | 123.2° | 120.0° |
| C6 | N5 | N9 | 106.5° | 106.5° |
| C6 | N5 | H51 | 126.8° | 126.8° |
| N5 | C6 | C7 | 105.6° | 106.1° |
| N9 | N5 | H51 | 126.8° | 126.7° |
| N5 | N9 | N8 | 111.1° | 109.4° |
| C6 | C7 | N8 | 108.2° | 107.7° |
| C7 | N8 | N9 | 108.6° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | BR11 | 179.0° | 179.8° |
| C1 | C2 | C3 | BR12 | 179.2° | 180.0° |
| C1 | C2 | C3 | C7 | 0.8° | 0.0° |
| C1 | C2 | C3 | BR13 | 179.9° | 180.0° |
| C2 | C1 | C4 | C6 | 1.7° | 0.5° |
| C2 | C1 | C4 | BR10 | 179.2° | 179.7° |
| C4 | C1 | C2 | C3 | 1.4° | 0.2° |
| C4 | C1 | C2 | BR12 | 179.4° | 179.8° |
| C1 | C4 | C6 | BR10 | 179.2° | 179.9° |
| C1 | C4 | C6 | N5 | 179.7° | 179.8° |
| C1 | C4 | C6 | C7 | 1.5° | 0.5° |
| BR11 | C1 | C2 | C3 | 179.5° | 180.0° |
| BR11 | C1 | C2 | BR12 | 0.3° | 0.0° |
| BR11 | C1 | C4 | C6 | 179.3° | 179.8° |
| BR11 | C1 | C4 | BR10 | 0.1° | 0.1° |
| C2 | C3 | C7 | BR13 | 179.3° | 180.0° |
| C2 | C3 | C7 | C6 | 0.6° | 0.0° |
| C2 | C3 | C7 | N8 | 179.8° | 180.0° |
| BR12 | C2 | C3 | C7 | 180.0° | 180.0° |
| BR12 | C2 | C3 | BR13 | 0.7° | 0.0° |
| C3 | C7 | C6 | C4 | 0.9° | 0.3° |
| C3 | C7 | C6 | N5 | 180.0° | 180.0° |
| C3 | C7 | C6 | N8 | 179.4° | 180.0° |
| C3 | C7 | N8 | N9 | 179.7° | 180.0° |
| BR13 | C3 | C7 | C6 | 179.8° | 180.0° |
| BR13 | C3 | C7 | N8 | 0.9° | 0.0° |
| C4 | C6 | N5 | C7 | 179.0° | 179.7° |
| C4 | C6 | N5 | N9 | 179.6° | 179.7° |
| C4 | C6 | N5 | H51 | 0.4° | 0.2° |
| C4 | C6 | C7 | N8 | 179.7° | 179.7° |
| BR10 | C4 | C6 | N5 | 0.5° | 0.0° |
| BR10 | C4 | C6 | C7 | 179.4° | 179.6° |
| C6 | N5 | N9 | H51 | 180.0° | 179.9° |
| N5 | C6 | C7 | N8 | 0.6° | 0.0° |
| C6 | N5 | N9 | N8 | 0.4° | 0.0° |
| N9 | N5 | C6 | C7 | 0.6° | 0.0° |
| N5 | N9 | N8 | C7 | 0.0° | 0.0° |
| H51 | N5 | C6 | C7 | 179.5° | 179.9° |
| H51 | N5 | N9 | N8 | 179.6° | 179.9° |
| C6 | C7 | N8 | N9 | 0.3° | 0.0° |
