A04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAQ | CAB | sing | 1.35Å | 1.25Å | |
| OAQ | HOAQ | sing | 0.97Å | 0.95Å | |
| CAB | OAR | doub | 1.22Å | 1.25Å | |
| CAB | CAA | sing | 1.46Å | 1.53Å | |
| CAA | OAP | sing | 1.35Å | 1.36Å | Aromatic |
| CAA | CAD | doub | 1.38Å | 1.33Å | Aromatic |
| OAP | CAC | sing | 1.34Å | 1.36Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.33Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAC | doub | 1.38Å | 1.33Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | CAG | sing | 1.48Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
| CAK | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAH | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAF | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | OAS | sing | 1.36Å | 1.36Å | |
| OAS | CAL | sing | 1.43Å | 1.43Å | |
| CAL | FAN | sing | 1.40Å | 1.33Å | |
| CAL | FAO | sing | 1.40Å | 1.33Å | |
| CAL | FAM | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | OAQ | HOAQ | 109.5° | 114.0° |
| OAQ | CAB | OAR | 124.3° | 120.0° |
| OAQ | CAB | CAA | 119.4° | 120.0° |
| OAR | CAB | CAA | 116.3° | 120.0° |
| CAB | CAA | OAP | 122.4° | 125.8° |
| CAB | CAA | CAD | 127.5° | 125.9° |
| OAP | CAA | CAD | 110.1° | 108.3° |
| CAA | OAP | CAC | 104.7° | 109.4° |
| CAA | CAD | CAE | 107.3° | 106.8° |
| CAA | CAD | HAD | 126.3° | 126.6° |
| OAP | CAC | CAE | 109.1° | 108.5° |
| OAP | CAC | CAG | 119.8° | 125.7° |
| CAE | CAD | HAD | 126.3° | 126.6° |
| CAD | CAE | CAC | 108.8° | 107.0° |
| CAD | CAE | HAE | 125.6° | 126.5° |
| CAC | CAE | HAE | 125.6° | 126.5° |
| CAE | CAC | CAG | 131.1° | 125.8° |
| CAC | CAG | CAK | 118.2° | 120.2° |
| CAC | CAG | CAJ | 121.8° | 120.2° |
| CAK | CAG | CAJ | 120.0° | 119.7° |
| CAG | CAK | CAH | 120.5° | 119.9° |
| CAG | CAK | HAK | 119.8° | 120.1° |
| CAG | CAJ | CAI | 119.4° | 119.7° |
| CAG | CAJ | OAS | 120.7° | 120.2° |
| CAH | CAK | HAK | 119.8° | 120.0° |
| CAK | CAH | CAF | 119.7° | 120.3° |
| CAK | CAH | HAH | 120.2° | 119.8° |
| CAF | CAH | HAH | 120.2° | 119.9° |
| CAH | CAF | CAI | 119.8° | 120.4° |
| CAH | CAF | HAF | 120.1° | 119.8° |
| CAI | CAF | HAF | 120.1° | 119.8° |
| CAF | CAI | CAJ | 120.6° | 120.1° |
| CAF | CAI | HAI | 119.7° | 119.9° |
| CAJ | CAI | HAI | 119.7° | 120.0° |
| CAI | CAJ | OAS | 119.9° | 120.1° |
| CAJ | OAS | CAL | 115.9° | 117.0° |
| OAS | CAL | FAN | 112.0° | 109.5° |
| OAS | CAL | FAO | 111.5° | 109.5° |
| OAS | CAL | FAM | 107.7° | 109.5° |
| FAN | CAL | FAO | 108.2° | 109.5° |
| FAN | CAL | FAM | 108.6° | 109.5° |
| FAO | CAL | FAM | 108.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAQ | CAB | OAR | CAA | 180.0° | 179.9° |
| OAQ | CAB | CAA | OAP | 179.8° | 0.1° |
| OAQ | CAB | CAA | CAD | 1.4° | 179.7° |
| HOAQ | OAQ | CAB | OAR | 0.0° | 0.1° |
| HOAQ | OAQ | CAB | CAA | 180.0° | 180.0° |
| OAR | CAB | CAA | OAP | 0.1° | 180.0° |
| OAR | CAB | CAA | CAD | 178.5° | 0.2° |
| CAB | CAA | OAP | CAD | 178.7° | 179.8° |
| CAB | CAA | OAP | CAC | 178.4° | 180.0° |
| CAB | CAA | CAD | CAE | 178.5° | 179.9° |
| CAB | CAA | CAD | HAD | 1.5° | 0.1° |
| OAP | CAA | CAD | CAE | 0.1° | 0.2° |
| OAP | CAA | CAD | HAD | 179.9° | 179.8° |
| CAA | OAP | CAC | CAE | 0.3° | 0.1° |
| CAA | OAP | CAC | CAG | 179.7° | 180.0° |
| CAD | CAA | OAP | CAC | 0.2° | 0.2° |
| CAA | CAD | CAE | HAD | 180.0° | 180.0° |
| CAA | CAD | CAE | CAC | 0.1° | 0.2° |
| CAA | CAD | CAE | HAE | 179.9° | 180.0° |
| OAP | CAC | CAE | CAD | 0.2° | 0.0° |
| OAP | CAC | CAE | CAG | 179.9° | 179.9° |
| OAP | CAC | CAE | HAE | 179.8° | 179.8° |
| OAP | CAC | CAG | CAK | 24.7° | 130.0° |
| OAP | CAC | CAG | CAJ | 155.5° | 50.2° |
| CAD | CAE | CAC | HAE | 180.0° | 179.8° |
| CAD | CAE | CAC | CAG | 179.7° | 179.8° |
| HAD | CAD | CAE | CAC | 180.0° | 179.8° |
| HAD | CAD | CAE | HAE | 0.0° | 0.0° |
| CAE | CAC | CAG | CAK | 155.4° | 49.8° |
| CAE | CAC | CAG | CAJ | 24.4° | 129.9° |
| HAE | CAE | CAC | CAG | 0.3° | 0.1° |
| CAC | CAG | CAK | CAJ | 179.8° | 179.7° |
| CAC | CAG | CAK | CAH | 179.8° | 180.0° |
| CAC | CAG | CAK | HAK | 0.2° | 0.0° |
| CAC | CAG | CAJ | CAI | 179.7° | 179.7° |
| CAC | CAG | CAJ | OAS | 0.3° | 0.0° |
| CAG | CAK | CAH | HAK | 180.0° | 180.0° |
| CAG | CAK | CAH | CAF | 0.1° | 0.0° |
| CAG | CAK | CAH | HAH | 179.9° | 179.9° |
| CAK | CAG | CAJ | CAI | 0.1° | 0.5° |
| CAK | CAG | CAJ | OAS | 179.9° | 179.8° |
| CAJ | CAG | CAK | CAH | 0.0° | 0.2° |
| CAJ | CAG | CAK | HAK | 180.0° | 179.7° |
| CAG | CAJ | CAI | CAF | 0.2° | 0.5° |
| CAG | CAJ | CAI | OAS | 179.9° | 179.7° |
| CAG | CAJ | CAI | HAI | 179.9° | 179.7° |
| CAG | CAJ | OAS | CAL | 95.7° | 180.0° |
| CAK | CAH | CAF | HAH | 180.0° | 180.0° |
| CAK | CAH | CAF | CAI | 0.1° | 0.0° |
| CAK | CAH | CAF | HAF | 179.9° | 180.0° |
| HAK | CAK | CAH | CAF | 179.9° | 180.0° |
| HAK | CAK | CAH | HAH | 0.1° | 0.0° |
| CAH | CAF | CAI | HAF | 180.0° | 180.0° |
| CAH | CAF | CAI | CAJ | 0.1° | 0.3° |
| CAH | CAF | CAI | HAI | 180.0° | 179.9° |
| HAH | CAH | CAF | CAI | 179.9° | 180.0° |
| HAH | CAH | CAF | HAF | 0.1° | 0.0° |
| CAF | CAI | CAJ | HAI | 180.0° | 179.8° |
| CAF | CAI | CAJ | OAS | 179.9° | 179.8° |
| HAF | CAF | CAI | CAJ | 180.0° | 179.7° |
| HAF | CAF | CAI | HAI | 0.0° | 0.1° |
| CAI | CAJ | OAS | CAL | 84.3° | 0.3° |
| HAI | CAI | CAJ | OAS | 0.1° | 0.0° |
| CAJ | OAS | CAL | FAN | 58.8° | 60.0° |
| CAJ | OAS | CAL | FAO | 62.6° | 180.0° |
| CAJ | OAS | CAL | FAM | 178.2° | 60.0° |
| OAS | CAL | FAN | FAO | 123.3° | 120.0° |
| OAS | CAL | FAN | FAM | 118.8° | 120.0° |
| OAS | CAL | FAO | FAM | 118.6° | 120.0° |
| FAN | CAL | FAO | FAM | 117.8° | 120.0° |
