IW5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAM | NAA | sing | 1.40Å | 1.34Å | |
NAA | HNAA | sing | 0.97Å | 1.00Å | |
NAA | HNAB | sing | 0.97Å | 1.00Å | |
NAB | CAP | sing | 1.40Å | 1.35Å | |
NAB | HNAC | sing | 0.97Å | 1.00Å | |
NAB | HNAD | sing | 0.97Å | 1.00Å | |
BRAC | CAN | sing | 1.89Å | 1.85Å | |
BRAD | CAO | sing | 1.89Å | 1.89Å | |
CAF | CAE | doub | 1.34Å | 1.41Å | |
CAE | CAQ | sing | 1.47Å | 1.41Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAR | CAF | sing | 1.47Å | 1.39Å | |
CAF | HAF | sing | 1.08Å | 1.08Å | |
CAI | CAG | doub | 1.38Å | 1.40Å | Aromatic |
CAG | CAM | sing | 1.39Å | 1.39Å | Aromatic |
CAG | HAG | sing | 1.08Å | 1.08Å | |
CAJ | CAH | sing | 1.38Å | 1.41Å | Aromatic |
CAH | CAM | doub | 1.39Å | 1.39Å | Aromatic |
CAH | HAH | sing | 1.08Å | 1.08Å | |
CAQ | CAI | sing | 1.40Å | 1.39Å | Aromatic |
CAI | HAI | sing | 1.08Å | 1.08Å | |
CAQ | CAJ | doub | 1.40Å | 1.40Å | Aromatic |
CAJ | HAJ | sing | 1.08Å | 1.08Å | |
CAN | CAK | doub | 1.38Å | 1.37Å | Aromatic |
CAK | CAR | sing | 1.40Å | 1.36Å | Aromatic |
CAK | HAK | sing | 1.08Å | 1.08Å | |
CAO | CAL | sing | 1.38Å | 1.40Å | Aromatic |
CAL | CAR | doub | 1.40Å | 1.40Å | Aromatic |
CAL | HAL | sing | 1.08Å | 1.08Å | |
CAP | CAN | sing | 1.39Å | 1.39Å | Aromatic |
CAP | CAO | doub | 1.39Å | 1.39Å | 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 | 121.6° | 119.9° |
HNAA | NAA | HNAB | 109.5° | 120.1° |
CAP | NAB | HNAC | 109.5° | 120.0° |
CAP | NAB | HNAD | 109.5° | 120.0° |
NAB | CAP | CAN | 120.5° | 120.0° |
NAB | CAP | CAO | 121.9° | 119.9° |
HNAC | NAB | HNAD | 109.5° | 120.0° |
BRAC | CAN | CAK | 115.0° | 119.9° |
BRAC | CAN | CAP | 122.8° | 119.9° |
BRAD | CAO | CAL | 121.7° | 119.9° |
BRAD | CAO | CAP | 118.7° | 120.0° |
CAF | CAE | CAQ | 126.4° | 120.0° |
CAF | CAE | HAE | 116.8° | 120.0° |
CAE | CAF | CAR | 122.3° | 120.0° |
CAE | CAF | HAF | 118.9° | 120.0° |
CAQ | CAE | HAE | 116.8° | 120.0° |
CAE | CAQ | CAI | 121.7° | 120.1° |
CAE | CAQ | CAJ | 121.1° | 120.1° |
CAR | CAF | HAF | 118.9° | 120.0° |
CAF | CAR | CAK | 118.0° | 120.1° |
CAF | CAR | CAL | 123.9° | 120.0° |
CAI | CAG | CAM | 121.3° | 120.1° |
CAI | CAG | HAG | 119.4° | 119.9° |
CAG | CAI | CAQ | 121.0° | 119.9° |
CAG | CAI | HAI | 119.5° | 120.1° |
CAM | CAG | HAG | 119.4° | 120.0° |
CAG | CAM | CAH | 119.0° | 120.2° |
CAJ | CAH | CAM | 119.3° | 120.1° |
CAJ | CAH | HAH | 120.3° | 119.9° |
CAH | CAJ | CAQ | 122.2° | 119.9° |
CAH | CAJ | HAJ | 118.9° | 120.1° |
CAM | CAH | HAH | 120.4° | 119.9° |
CAQ | CAI | HAI | 119.5° | 120.0° |
CAI | CAQ | CAJ | 117.2° | 119.8° |
CAQ | CAJ | HAJ | 118.9° | 120.1° |
CAN | CAK | CAR | 121.1° | 119.9° |
CAN | CAK | HAK | 119.4° | 120.0° |
CAK | CAN | CAP | 122.2° | 120.1° |
CAR | CAK | HAK | 119.4° | 120.1° |
CAK | CAR | CAL | 118.1° | 119.9° |
CAO | CAL | CAR | 121.4° | 119.9° |
CAO | CAL | HAL | 119.3° | 120.0° |
CAL | CAO | CAP | 119.6° | 120.1° |
CAR | CAL | HAL | 119.3° | 120.1° |
CAN | CAP | CAO | 117.6° | 120.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAM | NAA | HNAA | HNAB | 120.0° | 179.7° |
NAA | CAM | CAG | CAI | 179.7° | 179.7° |
NAA | CAM | CAG | CAH | 179.1° | 180.0° |
NAA | CAM | CAG | HAG | 0.3° | 0.0° |
NAA | CAM | CAH | CAJ | 179.6° | 179.4° |
NAA | CAM | CAH | HAH | 0.4° | 0.0° |
HNAA | NAA | CAM | CAG | 180.0° | 0.1° |
HNAA | NAA | CAM | CAH | 0.9° | 180.0° |
HNAB | NAA | CAM | CAG | 60.0° | 179.7° |
HNAB | NAA | CAM | CAH | 121.0° | 0.3° |
CAP | NAB | HNAC | HNAD | 120.0° | 179.9° |
NAB | CAP | CAN | BRAC | 1.5° | 0.0° |
NAB | CAP | CAO | BRAD | 0.6° | 0.2° |
NAB | CAP | CAN | CAK | 179.8° | 180.0° |
NAB | CAP | CAO | CAL | 179.9° | 179.8° |
NAB | CAP | CAN | CAO | 179.6° | 180.0° |
HNAC | NAB | CAP | CAN | 180.0° | 0.0° |
HNAC | NAB | CAP | CAO | 0.4° | 180.0° |
HNAD | NAB | CAP | CAN | 60.0° | 180.0° |
HNAD | NAB | CAP | CAO | 119.6° | 0.0° |
BRAC | CAN | CAK | CAP | 178.8° | 180.0° |
BRAC | CAN | CAK | CAR | 179.2° | 180.0° |
BRAC | CAN | CAK | HAK | 0.9° | 0.3° |
BRAC | CAN | CAP | CAO | 178.9° | 180.0° |
BRAD | CAO | CAL | CAP | 179.5° | 179.6° |
BRAD | CAO | CAL | CAR | 178.5° | 179.9° |
BRAD | CAO | CAL | HAL | 1.5° | 0.5° |
BRAD | CAO | CAP | CAN | 179.0° | 179.8° |
CAF | CAE | CAQ | HAE | 180.0° | 179.9° |
CAE | CAF | CAR | HAF | 180.0° | 180.0° |
CAF | CAE | CAQ | CAI | 9.7° | 180.0° |
CAF | CAE | CAQ | CAJ | 168.5° | 0.0° |
CAE | CAF | CAR | CAK | 149.7° | 180.0° |
CAE | CAF | CAR | CAL | 28.3° | 0.0° |
CAQ | CAE | CAF | CAR | 178.0° | 180.0° |
CAQ | CAE | CAF | HAF | 2.0° | 0.0° |
CAE | CAQ | CAI | CAG | 179.5° | 180.0° |
CAE | CAQ | CAJ | CAH | 179.5° | 179.7° |
CAE | CAQ | CAI | CAJ | 178.3° | 179.9° |
CAE | CAQ | CAI | HAI | 0.5° | 0.0° |
CAE | CAQ | CAJ | HAJ | 0.6° | 0.3° |
HAE | CAE | CAF | CAR | 2.0° | 0.1° |
HAE | CAE | CAF | HAF | 177.9° | 179.9° |
HAE | CAE | CAQ | CAI | 170.2° | 0.0° |
HAE | CAE | CAQ | CAJ | 11.5° | 179.9° |
CAF | CAR | CAK | CAN | 179.0° | 179.7° |
CAF | CAR | CAK | CAL | 178.1° | 180.0° |
CAF | CAR | CAK | HAK | 1.0° | 0.0° |
CAF | CAR | CAL | CAO | 179.2° | 179.5° |
CAF | CAR | CAL | HAL | 0.8° | 0.0° |
HAF | CAF | CAR | CAK | 30.4° | 0.0° |
HAF | CAF | CAR | CAL | 151.6° | 180.0° |
CAI | CAG | CAM | HAG | 180.0° | 179.7° |
CAI | CAG | CAM | CAH | 0.6° | 0.2° |
CAG | CAI | CAQ | HAI | 180.0° | 180.0° |
CAG | CAI | CAQ | CAJ | 1.2° | 0.0° |
CAG | CAM | CAH | CAJ | 0.5° | 0.5° |
CAG | CAM | CAH | HAH | 179.5° | 180.0° |
CAM | CAG | CAI | CAQ | 1.0° | 0.0° |
CAM | CAG | CAI | HAI | 179.0° | 180.0° |
HAG | CAG | CAM | CAH | 179.4° | 180.0° |
HAG | CAG | CAI | CAQ | 179.0° | 179.7° |
HAG | CAG | CAI | HAI | 1.0° | 0.3° |
CAJ | CAH | CAM | HAH | 180.0° | 179.5° |
CAH | CAJ | CAQ | CAI | 1.1° | 0.2° |
CAH | CAJ | CAQ | HAJ | 180.0° | 179.5° |
CAM | CAH | CAJ | CAQ | 0.8° | 0.5° |
CAM | CAH | CAJ | HAJ | 179.2° | 180.0° |
HAH | CAH | CAJ | CAQ | 179.2° | 180.0° |
HAH | CAH | CAJ | HAJ | 0.8° | 0.6° |
CAI | CAQ | CAJ | HAJ | 178.9° | 179.7° |
HAI | CAI | CAQ | CAJ | 178.8° | 180.0° |
CAN | CAK | CAR | HAK | 180.0° | 179.7° |
CAN | CAK | CAR | CAL | 0.8° | 0.2° |
CAK | CAN | CAP | CAO | 0.1° | 0.0° |
CAK | CAR | CAL | CAO | 1.2° | 0.5° |
CAK | CAR | CAL | HAL | 178.9° | 180.0° |
CAR | CAK | CAN | CAP | 0.4° | 0.0° |
HAK | CAK | CAR | CAL | 179.2° | 180.0° |
HAK | CAK | CAN | CAP | 179.7° | 179.7° |
CAO | CAL | CAR | HAL | 180.0° | 179.5° |
CAL | CAO | CAP | CAN | 0.5° | 0.2° |
CAR | CAL | CAO | CAP | 1.0° | 0.5° |
HAL | CAL | CAO | CAP | 179.0° | 180.0° |