CIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | CAP | sing | 1.74Å | 1.69Å | |
| OAA | CAR | doub | 1.22Å | 1.22Å | |
| OAB | CAS | doub | 1.21Å | 1.23Å | |
| OAC | CAM | sing | 1.36Å | 1.37Å | |
| OAD | CAO | sing | 1.36Å | 1.37Å | |
| FAE | CAN | sing | 1.35Å | 1.35Å | |
| CAG | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAM | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAK | CAP | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAQ | sing | 1.51Å | 1.48Å | |
| CAL | NAV | sing | 1.46Å | 1.48Å | |
| CAM | CAO | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAP | doub | 1.39Å | 1.38Å | Aromatic |
| CAO | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | CAT | sing | 1.47Å | 1.40Å | |
| CAR | NAV | sing | 1.34Å | 1.34Å | |
| CAS | CAU | sing | 1.47Å | 1.39Å | |
| CAS | NAV | sing | 1.35Å | 1.34Å | |
| CAT | CAU | doub | 1.41Å | 1.39Å | Aromatic |
| OAC | HOAC | sing | 0.97Å | 0.95Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | CAP | CAK | 119.1° | 120.0° |
| CL | CAP | CAN | 118.1° | 120.0° |
| OAA | CAR | CAT | 124.0° | 125.7° |
| OAA | CAR | NAV | 124.9° | 125.7° |
| OAB | CAS | CAU | 123.0° | 125.7° |
| OAB | CAS | NAV | 126.7° | 125.7° |
| OAC | CAM | CAG | 122.9° | 119.8° |
| OAC | CAM | CAO | 117.3° | 119.9° |
| CAM | OAC | HOAC | 109.5° | 114.0° |
| OAD | CAO | CAM | 119.7° | 120.3° |
| OAD | CAO | CAU | 120.7° | 120.2° |
| CAO | OAD | HOAD | 109.5° | 114.0° |
| FAE | CAN | CAH | 122.0° | 120.0° |
| FAE | CAN | CAP | 119.0° | 120.1° |
| CAJ | CAG | CAM | 120.7° | 120.5° |
| CAG | CAJ | CAT | 119.2° | 119.9° |
| CAJ | CAG | HAG | 119.6° | 119.7° |
| CAG | CAJ | HAJ | 120.4° | 120.0° |
| CAG | CAM | CAO | 119.7° | 120.3° |
| CAM | CAG | HAG | 119.7° | 119.8° |
| CAI | CAH | CAN | 119.3° | 120.0° |
| CAH | CAI | CAQ | 120.6° | 120.1° |
| CAI | CAH | HAH | 120.4° | 120.0° |
| CAH | CAI | HAI | 119.7° | 120.0° |
| CAH | CAN | CAP | 119.0° | 119.9° |
| CAN | CAH | HAH | 120.4° | 120.0° |
| CAI | CAQ | CAK | 120.1° | 120.0° |
| CAI | CAQ | CAL | 121.5° | 120.0° |
| CAQ | CAI | HAI | 119.7° | 119.9° |
| CAJ | CAT | CAR | 135.0° | 134.3° |
| CAJ | CAT | CAU | 120.1° | 119.9° |
| CAT | CAJ | HAJ | 120.4° | 120.0° |
| CAP | CAK | CAQ | 118.3° | 120.0° |
| CAK | CAP | CAN | 122.7° | 120.0° |
| CAP | CAK | HAK | 120.9° | 120.0° |
| CAK | CAQ | CAL | 118.2° | 120.0° |
| CAQ | CAK | HAK | 120.9° | 120.0° |
| CAQ | CAL | NAV | 115.6° | 109.5° |
| CAQ | CAL | HAL | 107.9° | 109.4° |
| CAQ | CAL | HALA | 107.9° | 109.4° |
| CAL | NAV | CAR | 127.0° | 124.4° |
| CAL | NAV | CAS | 125.7° | 124.4° |
| NAV | CAL | HAL | 107.9° | 109.5° |
| NAV | CAL | HALA | 107.9° | 109.5° |
| CAM | CAO | CAU | 119.6° | 119.5° |
| CAO | CAU | CAS | 132.6° | 134.3° |
| CAO | CAU | CAT | 120.8° | 119.8° |
| CAT | CAR | NAV | 111.0° | 108.6° |
| CAR | CAT | CAU | 104.9° | 105.8° |
| CAR | NAV | CAS | 107.0° | 111.1° |
| CAU | CAS | NAV | 110.3° | 108.6° |
| CAS | CAU | CAT | 106.6° | 105.9° |
| HAL | CAL | HALA | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | CAP | CAN | FAE | 0.7° | 0.0° |
| CL | CAP | CAN | CAH | 178.9° | 180.0° |
| CL | CAP | CAK | CAN | 177.8° | 180.0° |
| CL | CAP | CAK | CAQ | 177.7° | 180.0° |
| CL | CAP | CAK | HAK | 2.3° | 0.0° |
| OAA | CAR | CAT | CAJ | 2.4° | 0.0° |
| OAA | CAR | NAV | CAL | 5.3° | 0.1° |
| OAA | CAR | CAT | NAV | 177.7° | 180.0° |
| OAA | CAR | NAV | CAS | 179.9° | 180.0° |
| OAA | CAR | CAT | CAU | 179.4° | 179.9° |
| OAB | CAS | NAV | CAL | 5.3° | 0.0° |
| OAB | CAS | CAU | CAO | 0.4° | 0.0° |
| OAB | CAS | NAV | CAR | 180.0° | 180.0° |
| OAB | CAS | CAU | NAV | 177.9° | 180.0° |
| OAB | CAS | CAU | CAT | 179.1° | 180.0° |
| OAC | CAM | CAO | OAD | 1.8° | 0.0° |
| OAC | CAM | CAG | CAJ | 178.7° | 179.9° |
| OAC | CAM | CAG | CAO | 177.8° | 180.0° |
| OAC | CAM | CAO | CAU | 177.4° | 180.0° |
| OAC | CAM | CAG | HAG | 1.3° | 0.3° |
| OAD | CAO | CAM | CAG | 179.8° | 180.0° |
| OAD | CAO | CAM | CAU | 179.2° | 180.0° |
| OAD | CAO | CAU | CAS | 0.1° | 0.0° |
| OAD | CAO | CAU | CAT | 178.7° | 179.9° |
| FAE | CAN | CAH | CAI | 179.1° | 179.9° |
| FAE | CAN | CAH | CAP | 179.6° | 180.0° |
| FAE | CAN | CAP | CAK | 178.5° | 180.0° |
| FAE | CAN | CAH | HAH | 0.9° | 0.3° |
| CAJ | CAG | CAM | HAG | 180.0° | 179.7° |
| CAG | CAJ | CAT | HAJ | 180.0° | 180.0° |
| CAJ | CAG | CAM | CAO | 0.8° | 0.0° |
| CAG | CAJ | CAT | CAR | 178.8° | 180.0° |
| CAG | CAJ | CAT | CAU | 0.9° | 0.0° |
| CAM | CAG | CAJ | CAT | 0.7° | 0.0° |
| CAG | CAM | CAO | CAU | 0.6° | 0.0° |
| CAG | CAM | OAC | HOAC | 180.0° | 90.0° |
| CAM | CAG | CAJ | HAJ | 179.3° | 180.0° |
| CAI | CAH | CAN | HAH | 180.0° | 179.7° |
| CAH | CAI | CAQ | HAI | 180.0° | 180.0° |
| CAH | CAI | CAQ | CAK | 2.5° | 0.0° |
| CAH | CAI | CAQ | CAL | 178.8° | 179.9° |
| CAI | CAH | CAN | CAP | 0.5° | 0.1° |
| CAN | CAH | CAI | CAQ | 1.3° | 0.1° |
| CAH | CAN | CAP | CAK | 1.1° | 0.0° |
| CAN | CAH | CAI | HAI | 178.7° | 179.9° |
| CAI | CAQ | CAK | CAP | 1.9° | 0.0° |
| CAI | CAQ | CAK | CAL | 176.4° | 180.0° |
| CAI | CAQ | CAL | NAV | 104.1° | 90.0° |
| CAQ | CAI | CAH | HAH | 178.7° | 179.8° |
| CAI | CAQ | CAK | HAK | 178.1° | 180.0° |
| CAI | CAQ | CAL | HAL | 16.8° | 150.0° |
| CAI | CAQ | CAL | HALA | 135.0° | 30.0° |
| CAJ | CAT | CAU | CAO | 2.3° | 0.1° |
| CAJ | CAT | CAR | CAU | 178.1° | 180.0° |
| CAJ | CAT | CAR | NAV | 179.9° | 180.0° |
| CAJ | CAT | CAU | CAS | 178.8° | 180.0° |
| CAT | CAJ | CAG | HAG | 179.3° | 179.7° |
| CAP | CAK | CAQ | HAK | 180.0° | 180.0° |
| CAP | CAK | CAQ | CAL | 178.3° | 180.0° |
| CAK | CAQ | CAL | NAV | 79.6° | 90.0° |
| CAQ | CAK | CAP | CAN | 0.1° | 0.0° |
| CAK | CAQ | CAI | HAI | 177.5° | 180.0° |
| CAK | CAQ | CAL | HAL | 159.6° | 30.0° |
| CAK | CAQ | CAL | HALA | 41.3° | 150.0° |
| CAQ | CAL | NAV | HAL | 120.9° | 120.0° |
| CAQ | CAL | NAV | HALA | 120.9° | 120.0° |
| CAQ | CAL | NAV | CAR | 84.7° | 90.0° |
| CAQ | CAL | NAV | CAS | 101.8° | 90.0° |
| CAL | CAQ | CAI | HAI | 1.2° | 0.0° |
| CAL | CAQ | CAK | HAK | 1.8° | 0.0° |
| CAQ | CAL | HAL | HALA | 117.2° | 119.9° |
| CAL | NAV | CAR | CAT | 177.0° | 180.0° |
| CAL | NAV | CAR | CAS | 174.6° | 180.0° |
| CAL | NAV | CAS | CAU | 176.9° | 180.0° |
| NAV | CAL | HAL | HALA | 117.2° | 120.0° |
| CAM | CAO | CAU | CAS | 179.3° | 180.0° |
| CAM | CAO | CAU | CAT | 2.2° | 0.0° |
| CAO | CAM | OAC | HOAC | 2.1° | 90.0° |
| CAM | CAO | OAD | HOAD | 179.1° | 90.0° |
| CAO | CAM | CAG | HAG | 179.1° | 179.7° |
| CAP | CAN | CAH | HAH | 179.5° | 179.7° |
| CAN | CAP | CAK | HAK | 179.9° | 180.0° |
| CAO | CAU | CAT | CAR | 179.2° | 180.0° |
| CAO | CAU | CAS | CAT | 178.7° | 179.9° |
| CAO | CAU | CAS | NAV | 177.5° | 180.0° |
| CAU | CAO | OAD | HOAD | 0.0° | 90.0° |
| CAR | CAT | CAU | CAS | 0.3° | 0.0° |
| CAT | CAR | NAV | CAS | 2.5° | 0.0° |
| CAR | CAT | CAJ | HAJ | 1.2° | 0.0° |
| CAR | NAV | CAS | CAU | 2.3° | 0.0° |
| NAV | CAR | CAT | CAU | 1.7° | 0.0° |
| CAR | NAV | CAL | HAL | 36.2° | 30.0° |
| CAR | NAV | CAL | HALA | 154.5° | 150.1° |
| NAV | CAS | CAU | CAT | 1.2° | 0.0° |
| CAS | NAV | CAL | HAL | 137.3° | 150.0° |
| CAS | NAV | CAL | HALA | 19.1° | 30.0° |
| CAU | CAT | CAJ | HAJ | 179.1° | 179.9° |
| HAG | CAG | CAJ | HAJ | 0.7° | 0.3° |
| HAH | CAH | CAI | HAI | 1.3° | 0.3° |
