SYN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAE | doub | 1.38Å | 1.41Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.43Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.41Å | Aromatic |
| CAF | CAH | sing | 1.40Å | 1.38Å | Aromatic |
| CAH | CAB | sing | 1.48Å | 1.41Å | |
| CAB | CAA | doub | 1.33Å | 1.57Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| CAA | H8 | sing | 1.08Å | 1.08Å | |
| CAA | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAC | CAD | 118.5° | 120.3° |
| CAC | CAE | CAG | 120.9° | 120.1° |
| CAE | CAC | H3 | 120.7° | 119.8° |
| CAC | CAE | H4 | 119.6° | 119.9° |
| CAC | CAD | CAF | 119.5° | 120.1° |
| CAC | CAD | H2 | 120.3° | 119.9° |
| CAD | CAC | H3 | 120.7° | 119.9° |
| CAE | CAG | CAH | 120.9° | 119.9° |
| CAG | CAE | H4 | 119.5° | 119.9° |
| CAE | CAG | H5 | 119.5° | 120.0° |
| CAD | CAF | CAH | 122.2° | 119.9° |
| CAD | CAF | H1 | 118.9° | 120.1° |
| CAF | CAD | H2 | 120.3° | 119.9° |
| CAG | CAH | CAF | 118.0° | 119.7° |
| CAG | CAH | CAB | 119.3° | 120.1° |
| CAH | CAG | H5 | 119.6° | 120.1° |
| CAF | CAH | CAB | 122.7° | 120.1° |
| CAH | CAF | H1 | 118.9° | 120.0° |
| CAH | CAB | CAA | 114.5° | 120.0° |
| CAH | CAB | H6 | 122.7° | 120.0° |
| CAA | CAB | H6 | 122.8° | 120.0° |
| CAB | CAA | H8 | 120.0° | 120.0° |
| CAB | CAA | H9 | 120.0° | 120.0° |
| H8 | CAA | H9 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAC | CAD | H3 | 180.0° | 179.9° |
| CAC | CAE | CAG | H4 | 180.0° | 179.9° |
| CAE | CAC | CAD | CAF | 0.6° | 0.1° |
| CAC | CAE | CAG | CAH | 0.2° | 0.0° |
| CAE | CAC | CAD | H2 | 179.4° | 180.0° |
| CAC | CAE | CAG | H5 | 179.8° | 179.9° |
| CAD | CAC | CAE | CAG | 1.1° | 0.1° |
| CAC | CAD | CAF | H2 | 180.0° | 179.9° |
| CAC | CAD | CAF | CAH | 0.7° | 0.1° |
| CAC | CAD | CAF | H1 | 179.3° | 179.8° |
| CAD | CAC | CAE | H4 | 178.9° | 180.0° |
| CAE | CAG | CAH | H5 | 180.0° | 180.0° |
| CAE | CAG | CAH | CAF | 1.1° | 0.0° |
| CAE | CAG | CAH | CAB | 178.8° | 179.8° |
| CAG | CAE | CAC | H3 | 178.9° | 180.0° |
| CAD | CAF | CAH | CAG | 1.6° | 0.1° |
| CAD | CAF | CAH | H1 | 180.0° | 179.6° |
| CAD | CAF | CAH | CAB | 179.2° | 179.7° |
| CAF | CAD | CAC | H3 | 179.4° | 179.9° |
| CAG | CAH | CAF | CAB | 177.6° | 179.8° |
| CAG | CAH | CAB | CAA | 45.8° | 0.2° |
| CAG | CAH | CAF | H1 | 178.4° | 179.7° |
| CAH | CAG | CAE | H4 | 179.8° | 180.0° |
| CAG | CAH | CAB | H6 | 134.2° | 179.8° |
| CAF | CAH | CAB | CAA | 131.8° | 180.0° |
| CAH | CAF | CAD | H2 | 179.3° | 180.0° |
| CAF | CAH | CAG | H5 | 178.8° | 179.9° |
| CAF | CAH | CAB | H6 | 48.2° | 0.0° |
| CAH | CAB | CAA | H6 | 180.0° | 180.0° |
| CAB | CAH | CAF | H1 | 0.8° | 0.1° |
| CAB | CAH | CAG | H5 | 1.2° | 0.2° |
| CAH | CAB | CAA | H8 | 180.0° | 180.0° |
| CAH | CAB | CAA | H9 | 0.0° | 0.1° |
| CAB | CAA | H8 | H9 | 180.0° | 179.9° |
| H1 | CAF | CAD | H2 | 0.7° | 0.4° |
| H2 | CAD | CAC | H3 | 0.6° | 0.1° |
| H3 | CAC | CAE | H4 | 1.1° | 0.1° |
| H4 | CAE | CAG | H5 | 0.2° | 0.0° |
| H6 | CAB | CAA | H8 | 0.0° | 0.1° |
| H6 | CAB | CAA | H9 | 180.0° | 179.9° |
