GXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAB | sing | 1.43Å | 1.43Å | |
| NAI | CAH | sing | 1.40Å | 1.33Å | |
| OAB | CAC | sing | 1.36Å | 1.36Å | |
| CAH | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | OAJ | sing | 1.36Å | 1.36Å | |
| CAE | BR | sing | 1.89Å | 1.88Å | |
| CAK | OAJ | sing | 1.43Å | 1.43Å | |
| CAA | HAC | sing | 1.09Å | 1.10Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAB | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAK | HAM | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAL | sing | 1.09Å | 1.10Å | |
| NAI | HAI | sing | 0.97Å | 1.00Å | |
| NAI | HAN | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAB | CAC | 110.5° | 117.0° |
| OAB | CAA | HAC | 109.5° | 109.5° |
| OAB | CAA | HAA | 109.4° | 109.5° |
| OAB | CAA | HAB | 109.5° | 109.4° |
| NAI | CAH | CAC | 116.9° | 120.0° |
| NAI | CAH | CAG | 122.7° | 120.1° |
| CAH | NAI | HAI | 109.5° | 120.0° |
| CAH | NAI | HAN | 109.5° | 120.0° |
| OAB | CAC | CAH | 116.9° | 120.0° |
| OAB | CAC | CAD | 122.6° | 120.0° |
| CAC | CAH | CAG | 120.4° | 119.9° |
| CAH | CAC | CAD | 120.5° | 120.0° |
| CAH | CAG | CAF | 118.8° | 120.0° |
| CAH | CAG | HAG | 120.6° | 120.0° |
| CAC | CAD | CAE | 119.5° | 120.1° |
| CAC | CAD | HAD | 120.2° | 120.0° |
| CAG | CAF | CAE | 121.2° | 120.0° |
| CAG | CAF | OAJ | 122.4° | 120.0° |
| CAF | CAG | HAG | 120.6° | 120.1° |
| CAD | CAE | CAF | 119.6° | 120.1° |
| CAD | CAE | BR | 120.0° | 120.0° |
| CAE | CAD | HAD | 120.2° | 120.0° |
| CAE | CAF | OAJ | 116.4° | 119.9° |
| CAF | CAE | BR | 120.4° | 119.9° |
| CAF | OAJ | CAK | 109.6° | 116.9° |
| OAJ | CAK | HAM | 109.5° | 109.5° |
| OAJ | CAK | HAK | 109.5° | 109.5° |
| OAJ | CAK | HAL | 109.5° | 109.5° |
| HAC | CAA | HAA | 109.5° | 109.5° |
| HAC | CAA | HAB | 109.5° | 109.5° |
| HAA | CAA | HAB | 109.5° | 109.5° |
| HAM | CAK | HAK | 109.5° | 109.5° |
| HAM | CAK | HAL | 109.5° | 109.5° |
| HAK | CAK | HAL | 109.4° | 109.5° |
| HAI | NAI | HAN | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAB | CAC | CAH | 87.2° | 179.8° |
| CAA | OAB | CAC | CAD | 93.0° | 0.0° |
| OAB | CAA | HAC | HAA | 120.0° | 120.0° |
| OAB | CAA | HAC | HAB | 120.0° | 120.0° |
| OAB | CAA | HAA | HAB | 120.0° | 120.0° |
| NAI | CAH | CAC | OAB | 0.1° | 0.2° |
| NAI | CAH | CAC | CAG | 180.0° | 180.0° |
| NAI | CAH | CAC | CAD | 179.9° | 180.0° |
| NAI | CAH | CAG | CAF | 179.9° | 180.0° |
| NAI | CAH | CAG | HAG | 0.1° | 0.0° |
| CAH | NAI | HAI | HAN | 120.0° | 179.9° |
| OAB | CAC | CAH | CAD | 179.8° | 179.8° |
| OAB | CAC | CAH | CAG | 179.9° | 179.8° |
| OAB | CAC | CAD | CAE | 179.9° | 179.7° |
| CAC | OAB | CAA | HAC | 180.0° | 60.0° |
| CAC | OAB | CAA | HAA | 60.0° | 180.0° |
| CAC | OAB | CAA | HAB | 60.0° | 60.0° |
| OAB | CAC | CAD | HAD | 0.1° | 0.3° |
| CAC | CAH | CAG | CAF | 0.0° | 0.0° |
| CAH | CAC | CAD | CAE | 0.1° | 0.0° |
| CAH | CAC | CAD | HAD | 179.9° | 180.0° |
| CAC | CAH | CAG | HAG | 179.9° | 180.0° |
| CAC | CAH | NAI | HAI | 180.0° | 0.0° |
| CAC | CAH | NAI | HAN | 60.0° | 179.9° |
| CAG | CAH | CAC | CAD | 0.1° | 0.0° |
| CAH | CAG | CAF | HAG | 180.0° | 179.9° |
| CAH | CAG | CAF | CAE | 0.0° | 0.0° |
| CAH | CAG | CAF | OAJ | 180.0° | 180.0° |
| CAG | CAH | NAI | HAI | 0.0° | 180.0° |
| CAG | CAH | NAI | HAN | 120.0° | 0.1° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAC | CAD | CAE | CAF | 0.1° | 0.0° |
| CAC | CAD | CAE | BR | 179.9° | 180.0° |
| CAG | CAF | CAE | CAD | 0.0° | 0.0° |
| CAG | CAF | CAE | OAJ | 180.0° | 180.0° |
| CAG | CAF | CAE | BR | 180.0° | 180.0° |
| CAG | CAF | OAJ | CAK | 88.7° | 0.0° |
| CAD | CAE | CAF | BR | 180.0° | 180.0° |
| CAD | CAE | CAF | OAJ | 180.0° | 180.0° |
| CAE | CAF | OAJ | CAK | 91.3° | 180.0° |
| CAF | CAE | CAD | HAD | 179.9° | 180.0° |
| CAE | CAF | CAG | HAG | 180.0° | 180.0° |
| OAJ | CAF | CAE | BR | 0.0° | 0.0° |
| OAJ | CAF | CAG | HAG | 0.0° | 0.0° |
| CAF | OAJ | CAK | HAM | 180.0° | 60.0° |
| CAF | OAJ | CAK | HAK | 60.0° | 60.0° |
| CAF | OAJ | CAK | HAL | 60.0° | 180.0° |
| BR | CAE | CAD | HAD | 0.1° | 0.0° |
| OAJ | CAK | HAM | HAK | 120.0° | 120.0° |
| OAJ | CAK | HAM | HAL | 120.0° | 120.0° |
| OAJ | CAK | HAK | HAL | 120.0° | 120.0° |
| HAC | CAA | HAA | HAB | 120.0° | 120.0° |
| HAM | CAK | HAK | HAL | 120.0° | 120.0° |
