IW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAM | sing | 1.43Å | 1.45Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | OAN | sing | 1.43Å | 1.42Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAP | NAC | sing | 1.40Å | 1.36Å | |
| NAC | HNAC | sing | 0.97Å | 1.00Å | |
| NAC | HNAA | sing | 0.97Å | 1.00Å | |
| CAQ | BRAD | sing | 1.89Å | 1.91Å | |
| CAR | BRAE | sing | 1.89Å | 1.86Å | |
| CAG | CAF | doub | 1.34Å | 1.38Å | |
| CAF | CAO | sing | 1.47Å | 1.41Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAS | CAG | sing | 1.47Å | 1.41Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAU | doub | 1.38Å | 1.44Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAO | CAK | doub | 1.40Å | 1.38Å | Aromatic |
| CAK | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAO | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAL | CAR | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAT | OAM | sing | 1.36Å | 1.32Å | |
| CAU | OAN | sing | 1.36Å | 1.39Å | |
| CAQ | CAP | doub | 1.39Å | 1.40Å | Aromatic |
| CAR | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | CAS | doub | 1.40Å | 1.39Å | Aromatic |
| CAU | CAS | sing | 1.40Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAM | CAA | HAA | 109.5° | 109.5° |
| OAM | CAA | HAAA | 109.5° | 109.5° |
| OAM | CAA | HAAB | 109.4° | 109.5° |
| CAA | OAM | CAT | 112.2° | 117.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAN | CAB | HAB | 109.5° | 109.5° |
| OAN | CAB | HABA | 109.5° | 109.5° |
| OAN | CAB | HABB | 109.5° | 109.5° |
| CAB | OAN | CAU | 118.1° | 117.0° |
| HAB | CAB | HABA | 109.4° | 109.5° |
| HAB | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | HABB | 109.5° | 109.4° |
| CAP | NAC | HNAC | 109.5° | 119.9° |
| CAP | NAC | HNAA | 109.5° | 120.0° |
| NAC | CAP | CAQ | 121.5° | 120.0° |
| NAC | CAP | CAR | 121.8° | 119.9° |
| HNAC | NAC | HNAA | 109.5° | 120.0° |
| BRAD | CAQ | CAK | 120.8° | 120.0° |
| BRAD | CAQ | CAP | 118.8° | 119.9° |
| BRAE | CAR | CAL | 117.0° | 120.0° |
| BRAE | CAR | CAP | 119.9° | 119.9° |
| CAG | CAF | CAO | 122.4° | 120.0° |
| CAG | CAF | HAF | 118.8° | 120.0° |
| CAF | CAG | CAS | 124.8° | 120.0° |
| CAF | CAG | HAG | 117.6° | 120.0° |
| CAO | CAF | HAF | 118.8° | 120.0° |
| CAF | CAO | CAK | 124.4° | 120.1° |
| CAF | CAO | CAL | 117.6° | 120.1° |
| CAS | CAG | HAG | 117.6° | 120.0° |
| CAG | CAS | CAT | 116.7° | 120.2° |
| CAG | CAS | CAU | 124.1° | 120.2° |
| CAI | CAH | CAJ | 116.9° | 120.4° |
| CAI | CAH | HAH | 121.6° | 119.8° |
| CAH | CAI | CAT | 119.1° | 120.2° |
| CAH | CAI | HAI | 120.5° | 119.9° |
| CAJ | CAH | HAH | 121.6° | 119.8° |
| CAH | CAJ | CAU | 124.1° | 120.3° |
| CAH | CAJ | HAJ | 118.0° | 119.9° |
| CAT | CAI | HAI | 120.4° | 119.9° |
| CAI | CAT | OAM | 117.2° | 120.1° |
| CAI | CAT | CAS | 124.0° | 119.8° |
| CAU | CAJ | HAJ | 117.9° | 119.9° |
| CAJ | CAU | OAN | 124.6° | 120.1° |
| CAJ | CAU | CAS | 116.8° | 119.8° |
| CAO | CAK | CAQ | 122.4° | 119.9° |
| CAO | CAK | HAK | 118.8° | 120.0° |
| CAK | CAO | CAL | 118.0° | 119.8° |
| CAQ | CAK | HAK | 118.8° | 120.1° |
| CAK | CAQ | CAP | 120.3° | 120.1° |
| CAO | CAL | CAR | 119.4° | 119.9° |
| CAO | CAL | HAL | 120.3° | 120.0° |
| CAR | CAL | HAL | 120.3° | 120.0° |
| CAL | CAR | CAP | 123.1° | 120.1° |
| OAM | CAT | CAS | 118.8° | 120.1° |
| OAN | CAU | CAS | 118.6° | 120.1° |
| CAQ | CAP | CAR | 116.7° | 120.1° |
| CAT | CAS | CAU | 119.1° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAM | CAA | HAA | HAAA | 120.0° | 120.0° |
| OAM | CAA | HAA | HAAB | 120.0° | 120.1° |
| OAM | CAA | HAAA | HAAB | 120.0° | 120.1° |
| CAA | OAM | CAT | CAI | 4.0° | 0.1° |
| CAA | OAM | CAT | CAS | 175.4° | 180.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | OAM | CAT | 180.0° | 180.0° |
| HAAA | CAA | OAM | CAT | 60.0° | 60.1° |
| HAAB | CAA | OAM | CAT | 60.0° | 60.0° |
| OAN | CAB | HAB | HABA | 120.0° | 120.0° |
| OAN | CAB | HAB | HABB | 120.0° | 120.0° |
| OAN | CAB | HABA | HABB | 120.0° | 120.0° |
| CAB | OAN | CAU | CAJ | 4.1° | 0.0° |
| CAB | OAN | CAU | CAS | 174.0° | 180.0° |
| HAB | CAB | HABA | HABB | 120.0° | 120.0° |
| HAB | CAB | OAN | CAU | 180.0° | 60.0° |
| HABA | CAB | OAN | CAU | 60.0° | 180.0° |
| HABB | CAB | OAN | CAU | 60.0° | 60.0° |
| CAP | NAC | HNAC | HNAA | 120.0° | 179.9° |
| NAC | CAP | CAQ | BRAD | 0.8° | 0.0° |
| NAC | CAP | CAR | BRAE | 0.3° | 0.1° |
| NAC | CAP | CAQ | CAK | 179.4° | 180.0° |
| NAC | CAP | CAR | CAL | 179.8° | 180.0° |
| NAC | CAP | CAQ | CAR | 179.9° | 179.4° |
| HNAC | NAC | CAP | CAQ | 180.0° | 0.0° |
| HNAC | NAC | CAP | CAR | 0.1° | 179.4° |
| HNAA | NAC | CAP | CAQ | 60.0° | 179.9° |
| HNAA | NAC | CAP | CAR | 119.9° | 0.5° |
| BRAD | CAQ | CAK | CAO | 180.0° | 179.7° |
| BRAD | CAQ | CAK | CAP | 178.6° | 180.0° |
| BRAD | CAQ | CAK | HAK | 0.0° | 0.0° |
| BRAD | CAQ | CAP | CAR | 179.3° | 179.4° |
| BRAE | CAR | CAL | CAO | 179.7° | 179.8° |
| BRAE | CAR | CAL | CAP | 179.5° | 179.9° |
| BRAE | CAR | CAL | HAL | 0.3° | 0.0° |
| BRAE | CAR | CAP | CAQ | 179.6° | 179.5° |
| CAG | CAF | CAO | HAF | 180.0° | 180.0° |
| CAF | CAG | CAS | HAG | 180.0° | 180.0° |
| CAG | CAF | CAO | CAK | 9.2° | 180.0° |
| CAG | CAF | CAO | CAL | 171.9° | 0.0° |
| CAF | CAG | CAS | CAT | 154.7° | 130.0° |
| CAF | CAG | CAS | CAU | 22.7° | 50.0° |
| CAO | CAF | CAG | CAS | 179.4° | 179.9° |
| CAO | CAF | CAG | HAG | 0.6° | 0.0° |
| CAF | CAO | CAK | CAL | 178.9° | 179.9° |
| CAF | CAO | CAK | CAQ | 179.8° | 180.0° |
| CAF | CAO | CAK | HAK | 0.2° | 0.2° |
| CAF | CAO | CAL | CAR | 179.5° | 180.0° |
| CAF | CAO | CAL | HAL | 0.5° | 0.2° |
| HAF | CAF | CAG | CAS | 0.6° | 0.0° |
| HAF | CAF | CAG | HAG | 179.3° | 180.0° |
| HAF | CAF | CAO | CAK | 170.8° | 0.1° |
| HAF | CAF | CAO | CAL | 8.1° | 180.0° |
| CAG | CAS | CAT | CAI | 178.6° | 180.0° |
| CAG | CAS | CAU | CAJ | 179.0° | 180.0° |
| CAG | CAS | CAT | OAM | 0.8° | 0.0° |
| CAG | CAS | CAU | OAN | 2.8° | 0.0° |
| CAG | CAS | CAT | CAU | 177.5° | 180.0° |
| HAG | CAG | CAS | CAT | 25.3° | 50.0° |
| HAG | CAG | CAS | CAU | 157.3° | 130.0° |
| CAI | CAH | CAJ | HAH | 180.0° | 179.8° |
| CAH | CAI | CAT | HAI | 180.0° | 180.0° |
| CAI | CAH | CAJ | CAU | 0.9° | 0.0° |
| CAI | CAH | CAJ | HAJ | 179.1° | 180.0° |
| CAH | CAI | CAT | OAM | 179.2° | 180.0° |
| CAH | CAI | CAT | CAS | 0.2° | 0.0° |
| CAJ | CAH | CAI | CAT | 0.2° | 0.1° |
| CAJ | CAH | CAI | HAI | 179.8° | 179.9° |
| CAH | CAJ | CAU | HAJ | 180.0° | 180.0° |
| CAH | CAJ | CAU | OAN | 179.8° | 180.0° |
| CAH | CAJ | CAU | CAS | 1.7° | 0.0° |
| HAH | CAH | CAI | CAT | 179.9° | 179.8° |
| HAH | CAH | CAI | HAI | 0.1° | 0.2° |
| HAH | CAH | CAJ | CAU | 179.1° | 179.8° |
| HAH | CAH | CAJ | HAJ | 0.9° | 0.2° |
| CAI | CAT | OAM | CAS | 179.5° | 180.0° |
| CAI | CAT | CAS | CAU | 1.1° | 0.0° |
| HAI | CAI | CAT | OAM | 0.8° | 0.0° |
| HAI | CAI | CAT | CAS | 179.8° | 180.0° |
| CAJ | CAU | OAN | CAS | 178.1° | 179.9° |
| CAJ | CAU | CAS | CAT | 1.7° | 0.0° |
| HAJ | CAJ | CAU | OAN | 0.2° | 0.1° |
| HAJ | CAJ | CAU | CAS | 178.3° | 180.0° |
| CAO | CAK | CAQ | HAK | 180.0° | 179.7° |
| CAK | CAO | CAL | CAR | 0.5° | 0.0° |
| CAK | CAO | CAL | HAL | 179.5° | 179.7° |
| CAO | CAK | CAQ | CAP | 1.4° | 0.3° |
| CAQ | CAK | CAO | CAL | 1.3° | 0.1° |
| CAK | CAQ | CAP | CAR | 0.6° | 0.6° |
| HAK | CAK | CAO | CAL | 178.7° | 179.7° |
| HAK | CAK | CAQ | CAP | 178.6° | 180.0° |
| CAO | CAL | CAR | HAL | 180.0° | 179.8° |
| CAO | CAL | CAR | CAP | 0.2° | 0.3° |
| CAL | CAR | CAP | CAQ | 0.1° | 0.6° |
| HAL | CAL | CAR | CAP | 179.8° | 180.0° |
| OAM | CAT | CAS | CAU | 178.4° | 180.0° |
| OAN | CAU | CAS | CAT | 179.9° | 180.0° |
