JRO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAA | sing | 1.51Å | 1.52Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| OAB | CAO | doub | 1.22Å | 1.25Å | |
| CAL | OAC | sing | 1.36Å | 1.37Å | |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | CAM | sing | 1.36Å | 1.35Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAN | OAE | sing | 1.36Å | 1.34Å | |
| OAE | HOAE | sing | 0.97Å | 0.95Å | |
| CAM | CAF | doub | 1.36Å | 1.39Å | Aromatic |
| CAF | CAL | sing | 1.40Å | 1.41Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAP | CAG | sing | 1.47Å | 1.40Å | |
| CAK | CAG | doub | 1.34Å | 1.39Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAR | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAP | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAQ | doub | 1.40Å | 1.40Å | Aromatic |
| CAI | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAO | OAJ | sing | 1.36Å | 1.37Å | |
| OAJ | CAK | sing | 1.35Å | 1.38Å | |
| CAL | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAQ | sing | 1.41Å | 1.41Å | Aromatic |
| CAR | CAN | sing | 1.41Å | 1.41Å | Aromatic |
| CAO | CAS | sing | 1.47Å | 1.42Å | |
| CAS | CAP | doub | 1.47Å | 1.41Å | Aromatic |
| CAQ | CAR | sing | 1.46Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAA | HAA | 109.5° | 109.5° |
| CAK | CAA | HAAA | 109.5° | 109.5° |
| CAK | CAA | HAAB | 109.5° | 109.5° |
| CAA | CAK | CAG | 121.1° | 118.6° |
| CAA | CAK | OAJ | 118.1° | 118.6° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAB | CAO | OAJ | 116.6° | 121.8° |
| OAB | CAO | CAS | 124.5° | 121.8° |
| CAL | OAC | HOAC | 109.5° | 114.0° |
| OAC | CAL | CAF | 119.5° | 119.2° |
| OAC | CAL | CAN | 120.9° | 119.3° |
| CAM | OAD | HOAD | 109.5° | 114.0° |
| OAD | CAM | CAF | 118.3° | 120.1° |
| OAD | CAM | CAQ | 119.7° | 120.2° |
| CAN | OAE | HOAE | 109.5° | 114.0° |
| OAE | CAN | CAL | 117.7° | 120.3° |
| OAE | CAN | CAR | 120.3° | 120.3° |
| CAM | CAF | CAL | 118.5° | 121.6° |
| CAM | CAF | HAF | 120.7° | 119.2° |
| CAF | CAM | CAQ | 122.0° | 119.7° |
| CAL | CAF | HAF | 120.7° | 119.2° |
| CAF | CAL | CAN | 119.5° | 121.4° |
| CAP | CAG | CAK | 119.1° | 118.6° |
| CAP | CAG | HAG | 120.5° | 120.7° |
| CAG | CAP | CAH | 119.6° | 122.9° |
| CAG | CAP | CAS | 119.9° | 116.7° |
| CAK | CAG | HAG | 120.4° | 120.7° |
| CAG | CAK | OAJ | 120.7° | 122.8° |
| CAR | CAH | CAP | 120.3° | 119.3° |
| CAR | CAH | HAH | 119.8° | 120.4° |
| CAH | CAR | CAN | 121.8° | 120.9° |
| CAH | CAR | CAQ | 119.7° | 120.2° |
| CAP | CAH | HAH | 119.9° | 120.3° |
| CAH | CAP | CAS | 120.4° | 120.4° |
| CAQ | CAI | CAS | 121.0° | 119.1° |
| CAQ | CAI | HAI | 119.5° | 120.5° |
| CAI | CAQ | CAM | 120.7° | 120.9° |
| CAI | CAQ | CAR | 120.0° | 120.2° |
| CAS | CAI | HAI | 119.5° | 120.4° |
| CAI | CAS | CAO | 121.7° | 123.0° |
| CAI | CAS | CAP | 118.6° | 120.8° |
| CAO | OAJ | CAK | 121.7° | 118.4° |
| OAJ | CAO | CAS | 118.8° | 116.4° |
| CAL | CAN | CAR | 122.0° | 119.4° |
| CAM | CAQ | CAR | 119.4° | 119.0° |
| CAN | CAR | CAQ | 118.5° | 118.9° |
| CAO | CAS | CAP | 119.7° | 116.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAK | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAK | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAK | CAG | CAP | 179.7° | 179.4° |
| CAA | CAK | CAG | OAJ | 178.7° | 179.6° |
| CAA | CAK | CAG | HAG | 0.3° | 0.6° |
| CAA | CAK | OAJ | CAO | 179.9° | 151.8° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | CAK | CAG | 178.7° | 179.6° |
| HAA | CAA | CAK | OAJ | 0.0° | 0.0° |
| HAAA | CAA | CAK | CAG | 61.3° | 59.6° |
| HAAA | CAA | CAK | OAJ | 120.0° | 120.0° |
| HAAB | CAA | CAK | CAG | 58.7° | 60.4° |
| HAAB | CAA | CAK | OAJ | 120.0° | 120.0° |
| OAB | CAO | CAS | CAI | 3.1° | 25.4° |
| OAB | CAO | OAJ | CAS | 176.8° | 179.7° |
| OAB | CAO | OAJ | CAK | 178.7° | 140.4° |
| OAB | CAO | CAS | CAP | 178.9° | 155.7° |
| OAC | CAL | CAN | OAE | 1.5° | 0.0° |
| OAC | CAL | CAF | CAM | 178.3° | 179.8° |
| OAC | CAL | CAF | CAN | 176.7° | 179.9° |
| OAC | CAL | CAF | HAF | 1.6° | 0.1° |
| OAC | CAL | CAN | CAR | 178.4° | 180.0° |
| HOAC | OAC | CAL | CAF | 180.0° | 90.0° |
| HOAC | OAC | CAL | CAN | 3.4° | 90.0° |
| OAD | CAM | CAF | CAQ | 179.2° | 180.0° |
| OAD | CAM | CAF | CAL | 179.9° | 179.9° |
| OAD | CAM | CAF | HAF | 0.1° | 0.3° |
| OAD | CAM | CAQ | CAI | 1.3° | 0.2° |
| OAD | CAM | CAQ | CAR | 179.0° | 179.7° |
| HOAD | OAD | CAM | CAF | 180.0° | 90.0° |
| HOAD | OAD | CAM | CAQ | 0.8° | 90.0° |
| OAE | CAN | CAL | CAF | 178.1° | 180.0° |
| OAE | CAN | CAR | CAH | 1.2° | 0.2° |
| OAE | CAN | CAL | CAR | 179.9° | 180.0° |
| OAE | CAN | CAR | CAQ | 179.0° | 179.6° |
| HOAE | OAE | CAN | CAL | 180.0° | 90.0° |
| HOAE | OAE | CAN | CAR | 0.0° | 90.0° |
| CAM | CAF | CAL | HAF | 180.0° | 179.7° |
| CAF | CAM | CAQ | CAI | 179.5° | 179.8° |
| CAM | CAF | CAL | CAN | 1.7° | 0.3° |
| CAF | CAM | CAQ | CAR | 0.2° | 0.3° |
| CAL | CAF | CAM | CAQ | 0.7° | 0.1° |
| CAF | CAL | CAN | CAR | 1.8° | 0.1° |
| HAF | CAF | CAL | CAN | 178.3° | 180.0° |
| HAF | CAF | CAM | CAQ | 179.3° | 179.7° |
| CAP | CAG | CAK | HAG | 180.0° | 180.0° |
| CAG | CAP | CAH | CAR | 179.6° | 179.7° |
| CAG | CAP | CAH | CAS | 177.8° | 179.5° |
| CAG | CAP | CAH | HAH | 0.4° | 0.2° |
| CAG | CAP | CAS | CAI | 179.6° | 179.9° |
| CAP | CAG | CAK | OAJ | 1.0° | 1.0° |
| CAG | CAP | CAS | CAO | 2.2° | 0.9° |
| CAK | CAG | CAP | CAH | 179.4° | 167.6° |
| CAG | CAK | OAJ | CAO | 1.2° | 28.6° |
| CAK | CAG | CAP | CAS | 1.6° | 12.9° |
| HAG | CAG | CAP | CAH | 0.6° | 12.4° |
| HAG | CAG | CAK | OAJ | 179.0° | 179.0° |
| HAG | CAG | CAP | CAS | 178.4° | 167.1° |
| CAR | CAH | CAP | HAH | 180.0° | 179.9° |
| CAH | CAR | CAQ | CAI | 0.2° | 0.1° |
| CAH | CAR | CAN | CAL | 178.9° | 179.8° |
| CAH | CAR | CAQ | CAM | 179.9° | 179.6° |
| CAH | CAR | CAN | CAQ | 179.8° | 179.8° |
| CAR | CAH | CAP | CAS | 1.8° | 0.2° |
| CAH | CAP | CAS | CAI | 1.8° | 0.6° |
| CAP | CAH | CAR | CAN | 178.9° | 179.7° |
| CAH | CAP | CAS | CAO | 179.9° | 179.6° |
| CAP | CAH | CAR | CAQ | 0.9° | 0.0° |
| HAH | CAH | CAR | CAN | 1.1° | 0.1° |
| HAH | CAH | CAP | CAS | 178.2° | 179.7° |
| HAH | CAH | CAR | CAQ | 179.1° | 179.9° |
| CAQ | CAI | CAS | HAI | 180.0° | 180.0° |
| CAI | CAQ | CAM | CAR | 179.7° | 179.5° |
| CAI | CAQ | CAR | CAN | 179.6° | 179.9° |
| CAQ | CAI | CAS | CAO | 179.1° | 179.6° |
| CAQ | CAI | CAS | CAP | 1.1° | 0.8° |
| CAI | CAS | CAO | OAJ | 179.6° | 154.3° |
| CAS | CAI | CAQ | CAM | 180.0° | 180.0° |
| CAI | CAS | CAO | CAP | 178.1° | 178.9° |
| CAS | CAI | CAQ | CAR | 0.2° | 0.5° |
| HAI | CAI | CAQ | CAM | 0.1° | 0.0° |
| HAI | CAI | CAS | CAO | 0.9° | 0.4° |
| HAI | CAI | CAS | CAP | 178.9° | 179.2° |
| HAI | CAI | CAQ | CAR | 179.8° | 179.5° |
| OAJ | CAO | CAS | CAP | 2.4° | 24.6° |
| CAK | OAJ | CAO | CAS | 1.9° | 39.9° |
| CAL | CAN | CAR | CAQ | 0.9° | 0.4° |
| CAM | CAQ | CAR | CAN | 0.1° | 0.6° |
