SDQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | SAH | sing | 1.81Å | 1.83Å | |
| CAG | CAB | sing | 1.51Å | 1.36Å | |
| CAB | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAB | CAA | sing | 1.38Å | 1.37Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.38Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| SAH | H8 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAH | CAG | CAB | 110.4° | 109.5° |
| SAH | CAG | H6 | 109.2° | 109.5° |
| SAH | CAG | H7 | 109.2° | 109.4° |
| CAG | SAH | H8 | 102.0° | 103.0° |
| CAG | CAB | CAC | 121.7° | 120.0° |
| CAG | CAB | CAA | 119.9° | 120.0° |
| CAB | CAG | H6 | 109.2° | 109.5° |
| CAB | CAG | H7 | 109.2° | 109.5° |
| CAC | CAB | CAA | 118.4° | 120.0° |
| CAB | CAC | CAD | 122.6° | 120.0° |
| CAB | CAC | H5 | 118.7° | 120.0° |
| CAB | CAA | CAF | 119.3° | 120.0° |
| CAB | CAA | H1 | 120.4° | 120.0° |
| CAC | CAD | CAE | 118.8° | 120.0° |
| CAC | CAD | H4 | 120.6° | 120.0° |
| CAD | CAC | H5 | 118.7° | 120.0° |
| CAA | CAF | CAE | 122.1° | 120.0° |
| CAF | CAA | H1 | 120.4° | 120.1° |
| CAA | CAF | H2 | 118.9° | 120.0° |
| CAD | CAE | CAF | 118.7° | 120.0° |
| CAD | CAE | H3 | 120.7° | 120.0° |
| CAE | CAD | H4 | 120.6° | 120.0° |
| CAE | CAF | H2 | 118.9° | 120.0° |
| CAF | CAE | H3 | 120.7° | 120.0° |
| H6 | CAG | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAH | CAG | CAB | H6 | 120.1° | 120.0° |
| SAH | CAG | CAB | H7 | 120.1° | 120.0° |
| SAH | CAG | CAB | CAC | 166.5° | 90.0° |
| SAH | CAG | CAB | CAA | 13.1° | 90.5° |
| SAH | CAG | H6 | H7 | 119.6° | 119.9° |
| CAG | CAB | CAC | CAA | 179.6° | 179.5° |
| CAG | CAB | CAC | CAD | 179.6° | 180.0° |
| CAG | CAB | CAA | CAF | 179.0° | 180.0° |
| CAG | CAB | CAA | H1 | 1.0° | 0.2° |
| CAG | CAB | CAC | H5 | 0.5° | 0.3° |
| CAB | CAG | H6 | H7 | 119.6° | 120.0° |
| CAB | CAG | SAH | H8 | 180.0° | 180.0° |
| CAB | CAC | CAD | H5 | 180.0° | 179.7° |
| CAC | CAB | CAA | CAF | 1.4° | 0.5° |
| CAB | CAC | CAD | CAE | 0.7° | 0.3° |
| CAC | CAB | CAA | H1 | 178.6° | 179.7° |
| CAB | CAC | CAD | H4 | 179.3° | 179.8° |
| CAC | CAB | CAG | H6 | 46.4° | 150.0° |
| CAC | CAB | CAG | H7 | 73.3° | 30.0° |
| CAA | CAB | CAC | CAD | 0.8° | 0.5° |
| CAB | CAA | CAF | H1 | 180.0° | 179.8° |
| CAB | CAA | CAF | CAE | 1.9° | 0.2° |
| CAB | CAA | CAF | H2 | 178.1° | 179.8° |
| CAA | CAB | CAC | H5 | 179.2° | 179.7° |
| CAA | CAB | CAG | H6 | 133.2° | 29.5° |
| CAA | CAB | CAG | H7 | 107.0° | 149.5° |
| CAC | CAD | CAE | H4 | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 1.1° | 0.0° |
| CAC | CAD | CAE | H3 | 178.8° | 180.0° |
| CAA | CAF | CAE | CAD | 1.8° | 0.1° |
| CAA | CAF | CAE | H2 | 180.0° | 179.9° |
| CAA | CAF | CAE | H3 | 178.2° | 180.0° |
| CAD | CAE | CAF | H3 | 180.0° | 179.9° |
| CAD | CAE | CAF | H2 | 178.2° | 180.0° |
| CAE | CAD | CAC | H5 | 179.3° | 180.0° |
| CAE | CAF | CAA | H1 | 178.1° | 180.0° |
| CAF | CAE | CAD | H4 | 178.9° | 179.9° |
| H1 | CAA | CAF | H2 | 1.9° | 0.1° |
| H2 | CAF | CAE | H3 | 1.8° | 0.1° |
| H3 | CAE | CAD | H4 | 1.1° | 0.0° |
| H4 | CAD | CAC | H5 | 0.7° | 0.0° |
| H6 | CAG | SAH | H8 | 59.9° | 59.9° |
| H7 | CAG | SAH | H8 | 59.9° | 60.0° |
