BTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.58Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | sing | 1.39Å | 1.61Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.18Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.55Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.59Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.30Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | O1 | 125.3° | 120.0° |
| C1 | C2 | C3 | 118.1° | 120.0° |
| C1 | C2 | O2 | 117.7° | 120.0° |
| C6 | C1 | O1 | 114.8° | 120.0° |
| C1 | C6 | C5 | 121.4° | 120.0° |
| C1 | C6 | H6 | 111.8° | 120.0° |
| C1 | O1 | HO1 | 125.3° | 106.8° |
| C3 | C2 | O2 | 124.2° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 127.1° | 120.0° |
| C2 | O2 | HO2 | 117.7° | 106.9° |
| C4 | C3 | H3 | 112.4° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | O4 | 124.7° | 120.0° |
| C5 | C4 | O4 | 114.7° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | O5 | 111.0° | 120.0° |
| C4 | O4 | HO4 | 124.7° | 106.8° |
| C6 | C5 | O5 | 104.3° | 120.0° |
| C5 | C6 | H6 | 126.7° | 120.0° |
| C5 | O5 | HO5 | 111.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 180.0° | 179.6° |
| C1 | C2 | C3 | O2 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.4° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 179.9° | 179.7° |
| C2 | C1 | O1 | HO1 | 180.0° | 90.3° |
| C1 | C2 | O2 | HO2 | 180.0° | 90.5° |
| C6 | C1 | C2 | C3 | 0.0° | 0.5° |
| C6 | C1 | C2 | O2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O5 | 124.9° | 180.0° |
| C6 | C1 | O1 | HO1 | 0.0° | 90.1° |
| O1 | C1 | C2 | C3 | 179.9° | 179.8° |
| O1 | C1 | C2 | O2 | 0.1° | 0.3° |
| O1 | C1 | C6 | C5 | 179.9° | 180.0° |
| O1 | C1 | C6 | H6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | O4 | 180.0° | 179.8° |
| C3 | C2 | O2 | HO2 | 0.0° | 90.0° |
| O2 | C2 | C3 | C4 | 180.0° | 180.0° |
| O2 | C2 | C3 | H3 | 0.0° | 0.2° |
| C3 | C4 | C5 | O4 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | O5 | 121.6° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 89.9° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | O4 | 0.0° | 0.0° |
| C4 | C5 | C6 | O5 | 124.6° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | O4 | HO4 | 0.2° | 90.0° |
| C4 | C5 | O5 | HO5 | 180.0° | 90.0° |
| O4 | C4 | C5 | C6 | 179.9° | 180.0° |
| O4 | C4 | C5 | O5 | 58.5° | 0.0° |
| C6 | C5 | O5 | HO5 | 50.1° | 90.0° |
| O5 | C5 | C6 | H6 | 55.0° | 0.0° |
