IW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAO | sing | 1.36Å | 1.36Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CLAB | CAM | sing | 1.74Å | 1.74Å | |
| CLAC | CAN | sing | 1.74Å | 1.74Å | |
| BRAD | CAP | sing | 1.89Å | 1.87Å | |
| BRAE | CAQ | sing | 1.89Å | 1.91Å | |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAM | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAN | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAP | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAR | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAQ | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAR | CAK | sing | 1.51Å | 1.53Å | |
| CAK | CAL | sing | 1.53Å | 1.51Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | CAS | sing | 1.51Å | 1.56Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAS | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAN | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | CAQ | doub | 1.39Å | 1.38Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | OAA | HOAA | 109.5° | 114.0° |
| OAA | CAO | CAQ | 119.8° | 120.1° |
| OAA | CAO | CAP | 120.9° | 120.0° |
| CLAB | CAM | CAG | 119.4° | 120.0° |
| CLAB | CAM | CAS | 118.5° | 120.0° |
| CLAC | CAN | CAH | 118.0° | 120.0° |
| CLAC | CAN | CAS | 119.7° | 120.0° |
| BRAD | CAP | CAI | 120.0° | 120.0° |
| BRAD | CAP | CAO | 120.1° | 120.1° |
| BRAE | CAQ | CAJ | 117.9° | 120.0° |
| BRAE | CAQ | CAO | 121.5° | 120.0° |
| CAH | CAF | CAG | 120.7° | 120.0° |
| CAH | CAF | HAF | 119.6° | 120.0° |
| CAF | CAH | CAN | 118.8° | 120.0° |
| CAF | CAH | HAH | 120.6° | 120.0° |
| CAG | CAF | HAF | 119.6° | 120.0° |
| CAF | CAG | CAM | 119.2° | 120.0° |
| CAF | CAG | HAG | 120.4° | 120.0° |
| CAM | CAG | HAG | 120.4° | 120.0° |
| CAG | CAM | CAS | 122.1° | 120.0° |
| CAN | CAH | HAH | 120.6° | 120.0° |
| CAH | CAN | CAS | 122.3° | 120.0° |
| CAP | CAI | CAR | 120.8° | 120.0° |
| CAP | CAI | HAI | 119.6° | 120.0° |
| CAI | CAP | CAO | 119.9° | 119.9° |
| CAR | CAI | HAI | 119.6° | 119.9° |
| CAI | CAR | CAJ | 118.7° | 120.1° |
| CAI | CAR | CAK | 121.7° | 120.0° |
| CAQ | CAJ | CAR | 120.6° | 120.0° |
| CAQ | CAJ | HAJ | 119.7° | 120.0° |
| CAJ | CAQ | CAO | 120.6° | 120.0° |
| CAR | CAJ | HAJ | 119.7° | 120.0° |
| CAJ | CAR | CAK | 119.6° | 119.9° |
| CAR | CAK | CAL | 113.8° | 109.5° |
| CAR | CAK | HAK | 108.1° | 109.4° |
| CAR | CAK | HAKA | 108.0° | 109.5° |
| CAL | CAK | HAK | 108.0° | 109.5° |
| CAL | CAK | HAKA | 108.1° | 109.5° |
| CAK | CAL | CAS | 111.4° | 109.5° |
| CAK | CAL | HAL | 108.8° | 109.5° |
| CAK | CAL | HALA | 108.8° | 109.4° |
| HAK | CAK | HAKA | 110.9° | 109.5° |
| CAS | CAL | HAL | 108.8° | 109.5° |
| CAS | CAL | HALA | 108.8° | 109.5° |
| CAL | CAS | CAM | 120.5° | 120.0° |
| CAL | CAS | CAN | 122.7° | 120.1° |
| HAL | CAL | HALA | 110.1° | 109.5° |
| CAM | CAS | CAN | 116.8° | 120.0° |
| CAQ | CAO | CAP | 119.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAO | CAP | BRAD | 0.2° | 0.2° |
| OAA | CAO | CAQ | BRAE | 0.6° | 0.0° |
| OAA | CAO | CAP | CAI | 179.9° | 179.7° |
| OAA | CAO | CAQ | CAJ | 179.2° | 180.0° |
| OAA | CAO | CAQ | CAP | 178.4° | 179.3° |
| HOAA | OAA | CAO | CAQ | 180.0° | 90.0° |
| HOAA | OAA | CAO | CAP | 1.6° | 89.3° |
| CLAB | CAM | CAG | CAF | 179.8° | 179.9° |
| CLAB | CAM | CAG | CAS | 179.9° | 180.0° |
| CLAB | CAM | CAG | HAG | 0.1° | 0.0° |
| CLAB | CAM | CAS | CAL | 0.7° | 0.0° |
| CLAB | CAM | CAS | CAN | 179.6° | 179.7° |
| CLAC | CAN | CAH | CAF | 179.2° | 180.0° |
| CLAC | CAN | CAH | CAS | 178.9° | 180.0° |
| CLAC | CAN | CAH | HAH | 0.8° | 0.0° |
| CLAC | CAN | CAS | CAL | 1.7° | 0.0° |
| CLAC | CAN | CAS | CAM | 179.4° | 179.7° |
| BRAD | CAP | CAI | CAO | 179.8° | 179.9° |
| BRAD | CAP | CAI | CAR | 179.2° | 180.0° |
| BRAD | CAP | CAI | HAI | 0.8° | 0.3° |
| BRAD | CAP | CAO | CAQ | 178.6° | 179.5° |
| BRAE | CAQ | CAJ | CAO | 178.7° | 180.0° |
| BRAE | CAQ | CAJ | CAR | 179.4° | 179.5° |
| BRAE | CAQ | CAJ | HAJ | 0.6° | 0.5° |
| BRAE | CAQ | CAO | CAP | 177.9° | 179.3° |
| CAH | CAF | CAG | HAF | 180.0° | 179.7° |
| CAH | CAF | CAG | CAM | 0.5° | 0.3° |
| CAH | CAF | CAG | HAG | 179.5° | 179.8° |
| CAF | CAH | CAN | HAH | 180.0° | 179.9° |
| CAF | CAH | CAN | CAS | 0.4° | 0.0° |
| CAF | CAG | CAM | HAG | 180.0° | 179.9° |
| CAG | CAF | CAH | CAN | 0.2° | 0.3° |
| CAG | CAF | CAH | HAH | 179.8° | 179.7° |
| CAF | CAG | CAM | CAS | 0.3° | 0.0° |
| HAF | CAF | CAG | CAM | 179.5° | 180.0° |
| HAF | CAF | CAG | HAG | 0.5° | 0.0° |
| HAF | CAF | CAH | CAN | 179.8° | 180.0° |
| HAF | CAF | CAH | HAH | 0.2° | 0.1° |
| CAG | CAM | CAS | CAL | 179.1° | 180.0° |
| CAG | CAM | CAS | CAN | 0.2° | 0.3° |
| HAG | CAG | CAM | CAS | 179.7° | 180.0° |
| CAH | CAN | CAS | CAL | 179.4° | 180.0° |
| CAH | CAN | CAS | CAM | 0.6° | 0.3° |
| HAH | CAH | CAN | CAS | 179.6° | 180.0° |
| CAP | CAI | CAR | HAI | 180.0° | 179.7° |
| CAP | CAI | CAR | CAJ | 0.4° | 0.3° |
| CAP | CAI | CAR | CAK | 178.0° | 179.7° |
| CAI | CAP | CAO | CAQ | 1.7° | 0.5° |
| CAI | CAR | CAJ | CAQ | 1.3° | 0.0° |
| CAI | CAR | CAJ | CAK | 177.6° | 180.0° |
| CAI | CAR | CAJ | HAJ | 178.7° | 180.0° |
| CAI | CAR | CAK | CAL | 50.8° | 90.0° |
| CAI | CAR | CAK | HAK | 69.2° | 30.0° |
| CAI | CAR | CAK | HAKA | 170.8° | 150.0° |
| CAR | CAI | CAP | CAO | 1.1° | 0.0° |
| HAI | CAI | CAR | CAJ | 179.6° | 180.0° |
| HAI | CAI | CAR | CAK | 2.0° | 0.0° |
| HAI | CAI | CAP | CAO | 178.9° | 179.7° |
| CAQ | CAJ | CAR | HAJ | 180.0° | 180.0° |
| CAQ | CAJ | CAR | CAK | 178.9° | 180.0° |
| CAJ | CAQ | CAO | CAP | 0.8° | 0.7° |
| CAJ | CAR | CAK | CAL | 131.6° | 90.1° |
| CAJ | CAR | CAK | HAK | 108.4° | 150.0° |
| CAJ | CAR | CAK | HAKA | 11.6° | 30.0° |
| CAR | CAJ | CAQ | CAO | 0.7° | 0.5° |
| HAJ | CAJ | CAR | CAK | 1.1° | 0.0° |
| HAJ | CAJ | CAQ | CAO | 179.3° | 179.5° |
| CAR | CAK | CAL | HAK | 120.0° | 119.9° |
| CAR | CAK | CAL | HAKA | 120.0° | 120.1° |
| CAR | CAK | HAK | HAKA | 118.2° | 120.0° |
| CAR | CAK | CAL | CAS | 176.0° | 180.0° |
| CAR | CAK | CAL | HAL | 64.0° | 60.0° |
| CAR | CAK | CAL | HALA | 56.0° | 60.0° |
| CAL | CAK | HAK | HAKA | 118.2° | 120.0° |
| CAK | CAL | CAS | HAL | 120.0° | 120.0° |
| CAK | CAL | CAS | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALA | 119.2° | 120.0° |
| CAK | CAL | CAS | CAM | 92.4° | 90.0° |
| CAK | CAL | CAS | CAN | 88.8° | 89.7° |
| HAK | CAK | CAL | CAS | 56.0° | 60.1° |
| HAK | CAK | CAL | HAL | 176.0° | 60.0° |
| HAK | CAK | CAL | HALA | 64.0° | 180.0° |
| HAKA | CAK | CAL | CAS | 64.0° | 59.9° |
| HAKA | CAK | CAL | HAL | 56.0° | 180.0° |
| HAKA | CAK | CAL | HALA | 176.0° | 60.0° |
| CAS | CAL | HAL | HALA | 119.2° | 120.0° |
| CAL | CAS | CAM | CAN | 178.9° | 179.7° |
| HAL | CAL | CAS | CAM | 27.6° | 30.0° |
| HAL | CAL | CAS | CAN | 151.2° | 150.3° |
| HALA | CAL | CAS | CAM | 147.6° | 150.0° |
| HALA | CAL | CAS | CAN | 31.2° | 30.3° |
