XCG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAM | sing | 1.46Å | 1.36Å | Aromatic |
| CAE | CAL | doub | 1.36Å | 1.36Å | Aromatic |
| CAM | CAC | sing | 1.40Å | 1.42Å | Aromatic |
| CAM | CAN | doub | 1.41Å | 1.41Å | Aromatic |
| CAC | CAA | doub | 1.37Å | 1.41Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | CAD | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | OAJ | sing | 1.35Å | 1.38Å | Aromatic |
| OAJ | CAL | sing | 1.35Å | 1.36Å | Aromatic |
| CAL | CAK | sing | 1.47Å | 1.41Å | Aromatic |
| CAK | NAH | sing | 1.37Å | 1.34Å | Aromatic |
| CAK | NAI | doub | 1.32Å | 1.34Å | Aromatic |
| NAH | CAF | sing | 1.37Å | 1.49Å | Aromatic |
| CAF | CAG | doub | 1.35Å | 1.54Å | Aromatic |
| CAG | NAI | sing | 1.34Å | 1.48Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| NAH | HAH | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAE | CAL | 109.4° | 106.1° |
| CAE | CAM | CAC | 133.9° | 134.2° |
| CAE | CAM | CAN | 106.8° | 105.7° |
| CAM | CAE | HAE | 125.3° | 127.0° |
| CAE | CAL | OAJ | 108.9° | 109.8° |
| CAE | CAL | CAK | 132.1° | 125.1° |
| CAL | CAE | HAE | 125.3° | 126.9° |
| CAC | CAM | CAN | 119.3° | 120.1° |
| CAM | CAC | CAA | 118.6° | 119.7° |
| CAM | CAC | HAC | 120.7° | 120.2° |
| CAM | CAN | CAD | 121.7° | 119.2° |
| CAM | CAN | OAJ | 107.4° | 107.6° |
| CAC | CAA | CAB | 121.6° | 120.4° |
| CAA | CAC | HAC | 120.7° | 120.1° |
| CAC | CAA | HAA | 119.2° | 119.8° |
| CAA | CAB | CAD | 119.3° | 120.7° |
| CAB | CAA | HAA | 119.2° | 119.8° |
| CAA | CAB | HAB | 120.3° | 119.6° |
| CAB | CAD | CAN | 119.5° | 119.9° |
| CAD | CAB | HAB | 120.4° | 119.7° |
| CAB | CAD | HAD | 120.2° | 120.0° |
| CAD | CAN | OAJ | 130.8° | 133.2° |
| CAN | CAD | HAD | 120.3° | 120.1° |
| CAN | OAJ | CAL | 107.5° | 110.9° |
| OAJ | CAL | CAK | 119.0° | 125.2° |
| CAL | CAK | NAH | 123.2° | 125.8° |
| CAL | CAK | NAI | 125.5° | 125.9° |
| NAH | CAK | NAI | 111.2° | 108.3° |
| CAK | NAH | CAF | 110.9° | 106.9° |
| CAK | NAH | HAH | 124.6° | 126.5° |
| CAK | NAI | CAG | 111.6° | 109.3° |
| NAH | CAF | CAG | 103.0° | 107.1° |
| CAF | NAH | HAH | 124.6° | 126.5° |
| NAH | CAF | HAF | 128.5° | 126.4° |
| CAF | CAG | NAI | 102.9° | 108.4° |
| CAG | CAF | HAF | 128.5° | 126.5° |
| CAF | CAG | HAG | 128.5° | 125.8° |
| NAI | CAG | HAG | 128.5° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAE | CAL | HAE | 180.0° | 179.6° |
| CAE | CAM | CAC | CAN | 177.4° | 180.0° |
| CAE | CAM | CAC | CAA | 179.9° | 180.0° |
| CAE | CAM | CAN | CAD | 179.8° | 179.9° |
| CAE | CAM | CAN | OAJ | 1.6° | 0.0° |
| CAM | CAE | CAL | OAJ | 0.7° | 0.0° |
| CAM | CAE | CAL | CAK | 179.9° | 180.0° |
| CAE | CAM | CAC | HAC | 0.0° | 0.0° |
| CAL | CAE | CAM | CAC | 179.0° | 180.0° |
| CAL | CAE | CAM | CAN | 1.4° | 0.0° |
| CAE | CAL | OAJ | CAN | 0.3° | 0.0° |
| CAE | CAL | OAJ | CAK | 179.5° | 180.0° |
| CAE | CAL | CAK | NAH | 178.3° | 179.9° |
| CAE | CAL | CAK | NAI | 0.8° | 0.3° |
| CAM | CAC | CAA | HAC | 180.0° | 180.0° |
| CAM | CAC | CAA | CAB | 2.5° | 0.1° |
| CAC | CAM | CAN | CAD | 2.1° | 0.0° |
| CAC | CAM | CAN | OAJ | 179.6° | 180.0° |
| CAC | CAM | CAE | HAE | 1.0° | 0.3° |
| CAM | CAC | CAA | HAA | 177.5° | 180.0° |
| CAN | CAM | CAC | CAA | 2.6° | 0.0° |
| CAM | CAN | CAD | CAB | 1.3° | 0.1° |
| CAM | CAN | CAD | OAJ | 177.8° | 180.0° |
| CAM | CAN | OAJ | CAL | 1.2° | 0.0° |
| CAN | CAM | CAE | HAE | 178.7° | 179.7° |
| CAN | CAM | CAC | HAC | 177.4° | 180.0° |
| CAM | CAN | CAD | HAD | 178.7° | 180.0° |
| CAC | CAA | CAB | HAA | 180.0° | 179.9° |
| CAC | CAA | CAB | CAD | 1.7° | 0.0° |
| CAC | CAA | CAB | HAB | 178.2° | 180.0° |
| CAA | CAB | CAD | HAB | 180.0° | 180.0° |
| CAA | CAB | CAD | CAN | 1.1° | 0.0° |
| CAB | CAA | CAC | HAC | 177.5° | 179.9° |
| CAA | CAB | CAD | HAD | 178.9° | 180.0° |
| CAB | CAD | CAN | HAD | 180.0° | 180.0° |
| CAB | CAD | CAN | OAJ | 179.1° | 180.0° |
| CAD | CAB | CAA | HAA | 178.3° | 180.0° |
| CAD | CAN | OAJ | CAL | 179.2° | 180.0° |
| CAN | CAD | CAB | HAB | 178.9° | 179.9° |
| CAN | OAJ | CAL | CAK | 179.2° | 180.0° |
| OAJ | CAN | CAD | HAD | 0.9° | 0.0° |
| OAJ | CAL | CAK | NAH | 1.1° | 0.1° |
| OAJ | CAL | CAK | NAI | 178.6° | 179.7° |
| OAJ | CAL | CAE | HAE | 179.4° | 179.7° |
| CAL | CAK | NAH | NAI | 177.8° | 179.8° |
| CAL | CAK | NAH | CAF | 175.3° | 180.0° |
| CAL | CAK | NAI | CAG | 179.9° | 179.9° |
| CAK | CAL | CAE | HAE | 0.0° | 0.3° |
| CAL | CAK | NAH | HAH | 4.6° | 0.1° |
| CAK | NAH | CAF | HAH | 180.0° | 179.9° |
| CAK | NAH | CAF | CAG | 5.7° | 0.1° |
| NAH | CAK | NAI | CAG | 2.1° | 0.4° |
| CAK | NAH | CAF | HAF | 174.3° | 180.0° |
| NAI | CAK | NAH | CAF | 2.5° | 0.2° |
| CAK | NAI | CAG | CAF | 5.5° | 0.4° |
| NAI | CAK | NAH | HAH | 177.5° | 179.7° |
| CAK | NAI | CAG | HAG | 174.5° | 179.8° |
| NAH | CAF | CAG | HAF | 180.0° | 179.9° |
| NAH | CAF | CAG | NAI | 6.3° | 0.3° |
| NAH | CAF | CAG | HAG | 173.7° | 180.0° |
| CAF | CAG | NAI | HAG | 180.0° | 179.7° |
| CAG | CAF | NAH | HAH | 174.3° | 180.0° |
| NAI | CAG | CAF | HAF | 173.7° | 179.8° |
| HAC | CAC | CAA | HAA | 2.4° | 0.0° |
| HAA | CAA | CAB | HAB | 1.7° | 0.1° |
| HAB | CAB | CAD | HAD | 1.1° | 0.0° |
| HAH | NAH | CAF | HAF | 5.7° | 0.1° |
| HAF | CAF | CAG | HAG | 6.3° | 0.1° |
