3IO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAO | CAN | doub | 1.41Å | 1.39Å | Aromatic |
| CAO | CAM | sing | 1.46Å | 1.39Å | Aromatic |
| CAG | CAE | doub | 1.37Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAE | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAN | NAJ | sing | 1.38Å | 1.33Å | Aromatic |
| NAJ | CAH | sing | 1.37Å | 1.33Å | Aromatic |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
| CAH | CAM | doub | 1.34Å | 1.33Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAM | CAI | sing | 1.51Å | 1.53Å | |
| CAI | CAL | sing | 1.51Å | 1.53Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAL | OAB | doub | 1.21Å | 1.23Å | |
| CAL | CAK | sing | 1.49Å | 1.53Å | |
| CAK | OAC | sing | 1.35Å | 1.25Å | |
| CAK | OAA | doub | 1.21Å | 1.25Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAO | CAN | 120.1° | 119.9° |
| CAG | CAO | CAM | 133.5° | 134.1° |
| CAO | CAG | CAE | 119.9° | 119.8° |
| CAO | CAG | HAG | 120.1° | 120.1° |
| CAN | CAO | CAM | 106.4° | 106.0° |
| CAO | CAN | CAF | 120.1° | 119.3° |
| CAO | CAN | NAJ | 107.4° | 107.1° |
| CAO | CAM | CAH | 106.9° | 107.0° |
| CAO | CAM | CAI | 127.1° | 126.5° |
| CAE | CAG | HAG | 120.1° | 120.2° |
| CAG | CAE | CAD | 119.9° | 120.5° |
| CAG | CAE | HAE | 120.1° | 119.8° |
| CAD | CAE | HAE | 120.0° | 119.7° |
| CAE | CAD | CAF | 120.2° | 120.7° |
| CAE | CAD | HAD | 119.9° | 119.7° |
| CAF | CAD | HAD | 119.9° | 119.6° |
| CAD | CAF | CAN | 119.8° | 119.8° |
| CAD | CAF | HAF | 120.1° | 120.1° |
| CAN | CAF | HAF | 120.1° | 120.1° |
| CAF | CAN | NAJ | 132.5° | 133.6° |
| CAN | NAJ | CAH | 109.2° | 109.9° |
| CAN | NAJ | HNAJ | 125.4° | 125.1° |
| CAH | NAJ | HNAJ | 125.4° | 125.0° |
| NAJ | CAH | CAM | 110.0° | 110.0° |
| NAJ | CAH | HAH | 125.0° | 125.0° |
| CAM | CAH | HAH | 125.0° | 125.0° |
| CAH | CAM | CAI | 125.7° | 126.5° |
| CAM | CAI | CAL | 113.0° | 109.4° |
| CAM | CAI | HAI1 | 107.5° | 109.4° |
| CAM | CAI | HAI2 | 108.3° | 109.5° |
| CAL | CAI | HAI1 | 107.5° | 109.5° |
| CAL | CAI | HAI2 | 108.3° | 109.5° |
| CAI | CAL | OAB | 121.7° | 120.0° |
| CAI | CAL | CAK | 118.9° | 120.0° |
| HAI1 | CAI | HAI2 | 112.3° | 109.5° |
| OAB | CAL | CAK | 119.4° | 120.0° |
| CAL | CAK | OAC | 118.0° | 120.0° |
| CAL | CAK | OAA | 117.8° | 120.0° |
| OAC | CAK | OAA | 124.2° | 120.0° |
| CAK | OAC | HOAC | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAO | CAN | CAM | 179.9° | 179.3° |
| CAO | CAG | CAE | HAG | 180.0° | 179.7° |
| CAO | CAG | CAE | CAD | 0.2° | 0.3° |
| CAO | CAG | CAE | HAE | 179.8° | 179.7° |
| CAG | CAO | CAN | CAF | 0.1° | 0.6° |
| CAG | CAO | CAN | NAJ | 179.6° | 179.6° |
| CAG | CAO | CAM | CAH | 179.5° | 179.5° |
| CAG | CAO | CAM | CAI | 6.1° | 0.8° |
| CAN | CAO | CAG | CAE | 0.1° | 0.6° |
| CAN | CAO | CAG | HAG | 179.9° | 179.7° |
| CAO | CAN | CAF | CAD | 0.1° | 0.3° |
| CAO | CAN | CAF | NAJ | 179.6° | 179.7° |
| CAO | CAN | CAF | HAF | 179.9° | 179.8° |
| CAO | CAN | NAJ | CAH | 0.0° | 0.3° |
| CAO | CAN | NAJ | HNAJ | 180.0° | 179.7° |
| CAN | CAO | CAM | CAH | 0.4° | 0.4° |
| CAN | CAO | CAM | CAI | 174.1° | 179.9° |
| CAM | CAO | CAG | CAE | 179.8° | 179.6° |
| CAM | CAO | CAG | HAG | 0.3° | 0.7° |
| CAM | CAO | CAN | CAF | 179.9° | 179.9° |
| CAM | CAO | CAN | NAJ | 0.2° | 0.4° |
| CAO | CAM | CAH | NAJ | 0.4° | 0.2° |
| CAO | CAM | CAH | CAI | 174.5° | 179.8° |
| CAO | CAM | CAH | HAH | 179.6° | 179.8° |
| CAO | CAM | CAI | CAL | 68.5° | 84.7° |
| CAO | CAM | CAI | HAI1 | 49.9° | 35.3° |
| CAO | CAM | CAI | HAI2 | 171.5° | 155.3° |
| CAG | CAE | CAD | HAE | 180.0° | 180.0° |
| CAG | CAE | CAD | CAF | 0.1° | 0.1° |
| CAG | CAE | CAD | HAD | 179.9° | 180.0° |
| HAG | CAG | CAE | CAD | 179.8° | 180.0° |
| HAG | CAG | CAE | HAE | 0.2° | 0.0° |
| CAE | CAD | CAF | HAD | 180.0° | 180.0° |
| CAE | CAD | CAF | CAN | 0.0° | 0.1° |
| CAE | CAD | CAF | HAF | 180.0° | 179.9° |
| HAE | CAE | CAD | CAF | 179.9° | 179.9° |
| HAE | CAE | CAD | HAD | 0.1° | 0.0° |
| CAD | CAF | CAN | HAF | 180.0° | 179.9° |
| CAD | CAF | CAN | NAJ | 179.5° | 180.0° |
| HAD | CAD | CAF | CAN | 180.0° | 180.0° |
| HAD | CAD | CAF | HAF | 0.0° | 0.1° |
| CAF | CAN | NAJ | CAH | 179.7° | 180.0° |
| CAF | CAN | NAJ | HNAJ | 0.3° | 0.0° |
| HAF | CAF | CAN | NAJ | 0.5° | 0.1° |
| CAN | NAJ | CAH | HNAJ | 180.0° | 180.0° |
| CAN | NAJ | CAH | CAM | 0.2° | 0.0° |
| CAN | NAJ | CAH | HAH | 179.8° | 180.0° |
| NAJ | CAH | CAM | HAH | 180.0° | 180.0° |
| NAJ | CAH | CAM | CAI | 174.2° | 180.0° |
| HNAJ | NAJ | CAH | CAM | 179.8° | 180.0° |
| HNAJ | NAJ | CAH | HAH | 0.2° | 0.0° |
| CAH | CAM | CAI | CAL | 118.0° | 95.0° |
| CAH | CAM | CAI | HAI1 | 123.5° | 145.0° |
| CAH | CAM | CAI | HAI2 | 2.0° | 25.0° |
| HAH | CAH | CAM | CAI | 5.8° | 0.0° |
| CAM | CAI | CAL | HAI1 | 118.5° | 119.9° |
| CAM | CAI | CAL | HAI2 | 120.0° | 120.0° |
| CAM | CAI | HAI1 | HAI2 | 119.0° | 120.0° |
| CAM | CAI | CAL | OAB | 30.9° | 0.1° |
| CAM | CAI | CAL | CAK | 147.7° | 180.0° |
| CAL | CAI | HAI1 | HAI2 | 119.0° | 120.0° |
| CAI | CAL | OAB | CAK | 178.5° | 179.9° |
| CAI | CAL | CAK | OAC | 27.0° | 180.0° |
| CAI | CAL | CAK | OAA | 154.9° | 0.0° |
| HAI1 | CAI | CAL | OAB | 87.6° | 120.0° |
| HAI1 | CAI | CAL | CAK | 93.8° | 60.1° |
| HAI2 | CAI | CAL | OAB | 150.8° | 120.0° |
| HAI2 | CAI | CAL | CAK | 27.7° | 60.0° |
| OAB | CAL | CAK | OAC | 151.6° | 0.0° |
| OAB | CAL | CAK | OAA | 26.5° | 180.0° |
| CAL | CAK | OAC | OAA | 178.0° | 180.0° |
| CAL | CAK | OAC | HOAC | 178.0° | 180.0° |
| OAA | CAK | OAC | HOAC | 0.0° | 0.0° |
