IW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAM | sing | 1.40Å | 1.30Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAN | OAB | sing | 1.36Å | 1.36Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| CAO | BRAC | sing | 1.89Å | 1.86Å | |
| CAP | BRAD | sing | 1.89Å | 1.87Å | |
| CAQ | CAE | sing | 1.47Å | 1.38Å | |
| CAE | CAF | doub | 1.34Å | 1.38Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAR | sing | 1.47Å | 1.37Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAM | CAG | doub | 1.39Å | 1.43Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAM | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | CAQ | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAQ | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAR | CAK | doub | 1.40Å | 1.37Å | Aromatic |
| CAK | CAO | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAR | CAL | sing | 1.40Å | 1.38Å | Aromatic |
| CAL | CAP | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAO | CAN | doub | 1.39Å | 1.38Å | Aromatic |
| CAP | CAN | sing | 1.39Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | NAA | HNAA | 109.5° | 120.0° |
| CAM | NAA | HNAB | 109.5° | 120.0° |
| NAA | CAM | CAG | 119.4° | 119.9° |
| NAA | CAM | CAH | 123.0° | 119.9° |
| HNAA | NAA | HNAB | 109.4° | 120.0° |
| CAN | OAB | HOAB | 109.5° | 114.0° |
| OAB | CAN | CAO | 121.1° | 119.9° |
| OAB | CAN | CAP | 121.1° | 119.9° |
| BRAC | CAO | CAK | 116.5° | 120.0° |
| BRAC | CAO | CAN | 121.5° | 120.0° |
| BRAD | CAP | CAL | 117.2° | 119.9° |
| BRAD | CAP | CAN | 121.7° | 120.0° |
| CAQ | CAE | CAF | 116.8° | 120.0° |
| CAQ | CAE | HAE | 121.6° | 120.0° |
| CAE | CAQ | CAI | 120.8° | 120.1° |
| CAE | CAQ | CAJ | 117.7° | 120.1° |
| CAF | CAE | HAE | 121.6° | 120.0° |
| CAE | CAF | CAR | 117.6° | 120.0° |
| CAE | CAF | HAF | 121.2° | 120.0° |
| CAR | CAF | HAF | 121.2° | 120.0° |
| CAF | CAR | CAK | 118.0° | 120.1° |
| CAF | CAR | CAL | 121.4° | 120.0° |
| CAM | CAG | CAI | 121.1° | 120.1° |
| CAM | CAG | HAG | 119.5° | 119.9° |
| CAG | CAM | CAH | 117.5° | 120.2° |
| CAI | CAG | HAG | 119.4° | 120.0° |
| CAG | CAI | CAQ | 118.9° | 119.9° |
| CAG | CAI | HAI | 120.6° | 120.0° |
| CAM | CAH | CAJ | 121.4° | 120.0° |
| CAM | CAH | HAH | 119.3° | 120.0° |
| CAJ | CAH | HAH | 119.3° | 120.0° |
| CAH | CAJ | CAQ | 119.6° | 120.0° |
| CAH | CAJ | HAJ | 120.2° | 120.0° |
| CAQ | CAI | HAI | 120.6° | 120.0° |
| CAI | CAQ | CAJ | 121.4° | 119.8° |
| CAQ | CAJ | HAJ | 120.2° | 120.0° |
| CAR | CAK | CAO | 118.9° | 119.9° |
| CAR | CAK | HAK | 120.5° | 120.1° |
| CAK | CAR | CAL | 120.7° | 119.8° |
| CAO | CAK | HAK | 120.6° | 120.0° |
| CAK | CAO | CAN | 122.0° | 120.1° |
| CAR | CAL | CAP | 119.4° | 119.8° |
| CAR | CAL | HAL | 120.3° | 120.1° |
| CAP | CAL | HAL | 120.3° | 120.1° |
| CAL | CAP | CAN | 121.2° | 120.1° |
| CAO | CAN | CAP | 117.9° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | NAA | HNAA | HNAB | 120.0° | 179.6° |
| NAA | CAM | CAG | CAH | 176.0° | 179.9° |
| NAA | CAM | CAG | CAI | 178.6° | 179.9° |
| NAA | CAM | CAG | HAG | 1.4° | 0.2° |
| NAA | CAM | CAH | CAJ | 178.4° | 179.5° |
| NAA | CAM | CAH | HAH | 1.6° | 0.4° |
| HNAA | NAA | CAM | CAG | 180.0° | 0.1° |
| HNAA | NAA | CAM | CAH | 4.2° | 180.0° |
| HNAB | NAA | CAM | CAG | 60.0° | 179.7° |
| HNAB | NAA | CAM | CAH | 124.2° | 0.4° |
| OAB | CAN | CAO | BRAC | 0.1° | 0.0° |
| OAB | CAN | CAP | BRAD | 0.7° | 0.0° |
| OAB | CAN | CAO | CAK | 179.9° | 180.0° |
| OAB | CAN | CAP | CAL | 179.9° | 180.0° |
| OAB | CAN | CAO | CAP | 180.0° | 179.5° |
| HOAB | OAB | CAN | CAO | 180.0° | 90.0° |
| HOAB | OAB | CAN | CAP | 0.0° | 89.5° |
| BRAC | CAO | CAK | CAR | 179.9° | 179.7° |
| BRAC | CAO | CAK | CAN | 180.0° | 180.0° |
| BRAC | CAO | CAK | HAK | 0.1° | 0.1° |
| BRAC | CAO | CAN | CAP | 180.0° | 179.5° |
| BRAD | CAP | CAL | CAR | 179.6° | 179.7° |
| BRAD | CAP | CAL | CAN | 179.2° | 180.0° |
| BRAD | CAP | CAL | HAL | 0.4° | 0.0° |
| BRAD | CAP | CAN | CAO | 179.3° | 179.5° |
| CAQ | CAE | CAF | HAE | 180.0° | 180.0° |
| CAQ | CAE | CAF | CAR | 177.1° | 180.0° |
| CAQ | CAE | CAF | HAF | 2.9° | 0.0° |
| CAE | CAQ | CAI | CAG | 179.6° | 180.0° |
| CAE | CAQ | CAJ | CAH | 179.6° | 179.4° |
| CAE | CAQ | CAI | CAJ | 179.0° | 180.0° |
| CAE | CAQ | CAI | HAI | 0.4° | 0.1° |
| CAE | CAQ | CAJ | HAJ | 0.4° | 0.5° |
| CAE | CAF | CAR | HAF | 180.0° | 179.9° |
| CAF | CAE | CAQ | CAI | 160.0° | 180.0° |
| CAF | CAE | CAQ | CAJ | 21.0° | 0.0° |
| CAE | CAF | CAR | CAK | 16.4° | 180.0° |
| CAE | CAF | CAR | CAL | 164.6° | 0.1° |
| HAE | CAE | CAF | CAR | 2.9° | 0.1° |
| HAE | CAE | CAF | HAF | 177.1° | 180.0° |
| HAE | CAE | CAQ | CAI | 20.0° | 0.0° |
| HAE | CAE | CAQ | CAJ | 159.0° | 180.0° |
| CAF | CAR | CAK | CAL | 179.0° | 179.9° |
| CAF | CAR | CAK | CAO | 179.4° | 180.0° |
| CAF | CAR | CAK | HAK | 0.6° | 0.3° |
| CAF | CAR | CAL | CAP | 179.5° | 180.0° |
| CAF | CAR | CAL | HAL | 0.5° | 0.3° |
| HAF | CAF | CAR | CAK | 163.6° | 0.1° |
| HAF | CAF | CAR | CAL | 15.4° | 180.0° |
| CAM | CAG | CAI | HAG | 180.0° | 179.8° |
| CAG | CAM | CAH | CAJ | 2.6° | 0.6° |
| CAG | CAM | CAH | HAH | 177.4° | 179.7° |
| CAM | CAG | CAI | CAQ | 1.7° | 0.3° |
| CAM | CAG | CAI | HAI | 178.3° | 179.8° |
| CAI | CAG | CAM | CAH | 2.6° | 0.0° |
| CAG | CAI | CAQ | HAI | 180.0° | 179.9° |
| CAG | CAI | CAQ | CAJ | 0.6° | 0.0° |
| HAG | CAG | CAM | CAH | 177.4° | 179.7° |
| HAG | CAG | CAI | CAQ | 178.3° | 179.9° |
| HAG | CAG | CAI | HAI | 1.7° | 0.0° |
| CAM | CAH | CAJ | HAH | 180.0° | 179.1° |
| CAM | CAH | CAJ | CAQ | 1.6° | 0.9° |
| CAM | CAH | CAJ | HAJ | 178.4° | 179.2° |
| CAH | CAJ | CAQ | CAI | 0.6° | 0.5° |
| CAH | CAJ | CAQ | HAJ | 180.0° | 180.0° |
| HAH | CAH | CAJ | CAQ | 178.4° | 179.9° |
| HAH | CAH | CAJ | HAJ | 1.6° | 0.1° |
| CAI | CAQ | CAJ | HAJ | 179.4° | 179.5° |
| HAI | CAI | CAQ | CAJ | 179.4° | 180.0° |
| CAR | CAK | CAO | HAK | 180.0° | 179.7° |
| CAK | CAR | CAL | CAP | 0.5° | 0.0° |
| CAK | CAR | CAL | HAL | 179.5° | 179.7° |
| CAR | CAK | CAO | CAN | 0.1° | 0.3° |
| CAO | CAK | CAR | CAL | 0.4° | 0.0° |
| CAK | CAO | CAN | CAP | 0.0° | 0.5° |
| HAK | CAK | CAR | CAL | 179.6° | 179.7° |
| HAK | CAK | CAO | CAN | 179.9° | 180.0° |
| CAR | CAL | CAP | HAL | 180.0° | 179.7° |
| CAR | CAL | CAP | CAN | 0.4° | 0.3° |
| CAL | CAP | CAN | CAO | 0.1° | 0.5° |
| HAL | CAL | CAP | CAN | 179.6° | 180.0° |
