O53
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAS | CAR | sing | 1.53Å | 1.53Å | |
CAR | CAT | sing | 1.53Å | 1.52Å | |
CAR | CAA | sing | 1.51Å | 1.44Å | |
CAA | CAD | sing | 1.38Å | 1.41Å | Aromatic |
CAA | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAD | CAE | doub | 1.38Å | 1.39Å | Aromatic |
CAE | CAF | sing | 1.38Å | 1.41Å | Aromatic |
CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
CAB | CAF | doub | 1.38Å | 1.40Å | Aromatic |
CAF | CAG | sing | 1.51Å | 1.42Å | |
CAG | NAI | sing | 1.46Å | 1.47Å | |
CAG | NAJ | sing | 1.47Å | 1.45Å | |
NAI | CAH | sing | 1.35Å | 1.38Å | |
CAH | OAK | doub | 1.22Å | 1.24Å | |
CAH | CAQ | sing | 1.47Å | 1.42Å | |
CAQ | CAL | doub | 1.39Å | 1.40Å | Aromatic |
CAQ | CAP | sing | 1.41Å | 1.40Å | Aromatic |
CAL | CAM | sing | 1.39Å | 1.40Å | Aromatic |
CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
CAN | NAO | sing | 1.32Å | 1.41Å | Aromatic |
NAO | CAP | doub | 1.32Å | 1.36Å | Aromatic |
CAP | NAJ | sing | 1.39Å | 1.38Å | |
CAS | HAS1 | sing | 1.09Å | 1.10Å | |
CAS | HAS2 | sing | 1.09Å | 1.10Å | |
CAS | HAS3 | sing | 1.09Å | 1.10Å | |
CAR | HAR | sing | 1.09Å | 1.10Å | |
CAT | HAT1 | sing | 1.09Å | 1.10Å | |
CAT | HAT2 | sing | 1.09Å | 1.10Å | |
CAT | HAT3 | sing | 1.09Å | 1.10Å | |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAG | HAG | sing | 1.09Å | 1.10Å | |
NAI | HAI | sing | 0.97Å | 1.00Å | |
NAJ | HAJ | sing | 0.97Å | 1.00Å | |
CAL | HAL | sing | 1.08Å | 1.08Å | |
CAM | HAM | sing | 1.08Å | 1.08Å | |
CAN | HAN | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAS | CAR | CAT | 109.7° | 109.5° |
CAS | CAR | CAA | 113.6° | 109.5° |
CAR | CAS | HAS1 | 109.5° | 109.5° |
CAR | CAS | HAS2 | 109.4° | 109.5° |
CAR | CAS | HAS3 | 109.5° | 109.5° |
CAS | CAR | HAR | 107.3° | 109.5° |
CAT | CAR | CAA | 109.9° | 109.4° |
CAT | CAR | HAR | 107.5° | 109.4° |
CAR | CAT | HAT1 | 109.5° | 109.5° |
CAR | CAT | HAT2 | 109.5° | 109.5° |
CAR | CAT | HAT3 | 109.5° | 109.4° |
CAR | CAA | CAD | 123.9° | 120.0° |
CAR | CAA | CAC | 118.7° | 120.0° |
CAA | CAR | HAR | 108.6° | 109.5° |
CAD | CAA | CAC | 117.3° | 120.0° |
CAA | CAD | CAE | 121.0° | 120.0° |
CAA | CAD | HAD | 119.5° | 120.0° |
CAA | CAC | CAB | 122.3° | 120.0° |
CAA | CAC | HAC | 118.9° | 120.0° |
CAD | CAE | CAF | 120.6° | 120.0° |
CAE | CAD | HAD | 119.5° | 120.0° |
CAD | CAE | HAE | 119.7° | 120.0° |
CAE | CAF | CAB | 117.8° | 120.0° |
CAE | CAF | CAG | 122.3° | 120.0° |
CAF | CAE | HAE | 119.7° | 120.0° |
CAC | CAB | CAF | 120.8° | 120.0° |
CAB | CAC | HAC | 118.9° | 120.0° |
CAC | CAB | HAB | 119.6° | 120.0° |
CAB | CAF | CAG | 119.2° | 120.0° |
CAF | CAB | HAB | 119.6° | 120.0° |
CAF | CAG | NAI | 120.0° | 109.3° |
CAF | CAG | NAJ | 117.8° | 109.3° |
CAF | CAG | HAG | 102.5° | 109.3° |
NAI | CAG | NAJ | 109.2° | 110.3° |
CAG | NAI | CAH | 121.3° | 121.0° |
NAI | CAG | HAG | 101.9° | 109.3° |
CAG | NAI | HAI | 119.4° | 119.5° |
CAG | NAJ | CAP | 117.7° | 118.6° |
NAJ | CAG | HAG | 102.1° | 109.2° |
CAG | NAJ | HAJ | 107.4° | 120.7° |
NAI | CAH | OAK | 118.4° | 120.5° |
NAI | CAH | CAQ | 119.1° | 119.1° |
CAH | NAI | HAI | 119.4° | 119.5° |
OAK | CAH | CAQ | 122.5° | 120.5° |
CAH | CAQ | CAL | 122.3° | 122.0° |
CAH | CAQ | CAP | 118.5° | 118.7° |
CAL | CAQ | CAP | 119.2° | 119.3° |
CAQ | CAL | CAM | 119.5° | 117.9° |
CAQ | CAL | HAL | 120.3° | 121.0° |
CAQ | CAP | NAO | 121.7° | 120.4° |
CAQ | CAP | NAJ | 120.2° | 117.7° |
CAL | CAM | CAN | 120.5° | 119.6° |
CAM | CAL | HAL | 120.3° | 121.1° |
CAL | CAM | HAM | 119.7° | 120.2° |
CAM | CAN | NAO | 119.4° | 121.5° |
CAN | CAM | HAM | 119.8° | 120.2° |
CAM | CAN | HAN | 120.3° | 119.3° |
CAN | NAO | CAP | 119.7° | 121.4° |
NAO | CAN | HAN | 120.3° | 119.3° |
NAO | CAP | NAJ | 118.1° | 121.9° |
CAP | NAJ | HAJ | 107.4° | 120.7° |
HAS1 | CAS | HAS2 | 109.5° | 109.5° |
HAS1 | CAS | HAS3 | 109.5° | 109.4° |
HAS2 | CAS | HAS3 | 109.5° | 109.5° |
HAT1 | CAT | HAT2 | 109.5° | 109.6° |
HAT1 | CAT | HAT3 | 109.5° | 109.4° |
HAT2 | CAT | HAT3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAS | CAR | CAT | CAA | 125.6° | 120.0° |
CAS | CAR | CAT | HAR | 116.4° | 120.0° |
CAS | CAR | CAA | HAR | 119.3° | 120.0° |
CAS | CAR | CAA | CAD | 65.1° | 120.0° |
CAS | CAR | CAA | CAC | 115.5° | 60.3° |
CAR | CAS | HAS1 | HAS2 | 120.0° | 120.0° |
CAR | CAS | HAS1 | HAS3 | 120.0° | 120.0° |
CAR | CAS | HAS2 | HAS3 | 120.0° | 120.0° |
CAS | CAR | CAT | HAT1 | 180.0° | 59.9° |
CAS | CAR | CAT | HAT2 | 60.0° | 180.0° |
CAS | CAR | CAT | HAT3 | 60.0° | 60.0° |
CAT | CAR | CAA | HAR | 117.3° | 119.9° |
CAT | CAR | CAA | CAD | 58.2° | 120.0° |
CAT | CAR | CAA | CAC | 121.2° | 59.8° |
CAT | CAR | CAS | HAS1 | 180.0° | 180.0° |
CAT | CAR | CAS | HAS2 | 60.0° | 60.0° |
CAT | CAR | CAS | HAS3 | 60.0° | 60.0° |
CAR | CAT | HAT1 | HAT2 | 120.0° | 120.1° |
CAR | CAT | HAT1 | HAT3 | 120.0° | 119.9° |
CAR | CAT | HAT2 | HAT3 | 120.0° | 120.0° |
CAR | CAA | CAD | CAC | 179.4° | 179.8° |
CAR | CAA | CAD | CAE | 179.7° | 180.0° |
CAR | CAA | CAC | CAB | 179.4° | 180.0° |
CAA | CAR | CAS | HAS1 | 56.5° | 60.0° |
CAA | CAR | CAS | HAS2 | 176.5° | 60.0° |
CAA | CAR | CAS | HAS3 | 63.5° | 180.0° |
CAA | CAR | CAT | HAT1 | 54.4° | 60.1° |
CAA | CAR | CAT | HAT2 | 65.6° | 60.0° |
CAA | CAR | CAT | HAT3 | 174.4° | 180.0° |
CAR | CAA | CAD | HAD | 0.3° | 0.0° |
CAR | CAA | CAC | HAC | 0.6° | 0.0° |
CAA | CAD | CAE | HAD | 180.0° | 180.0° |
CAA | CAD | CAE | CAF | 2.4° | 0.0° |
CAD | CAA | CAC | CAB | 1.1° | 0.3° |
CAD | CAA | CAR | HAR | 175.6° | 0.0° |
CAD | CAA | CAC | HAC | 178.9° | 179.7° |
CAA | CAD | CAE | HAE | 177.6° | 179.9° |
CAC | CAA | CAD | CAE | 0.3° | 0.3° |
CAA | CAC | CAB | HAC | 180.0° | 180.0° |
CAA | CAC | CAB | CAF | 0.8° | 0.0° |
CAC | CAA | CAR | HAR | 3.9° | 179.7° |
CAC | CAA | CAD | HAD | 179.7° | 179.8° |
CAA | CAC | CAB | HAB | 179.3° | 180.0° |
CAD | CAE | CAF | HAE | 180.0° | 179.9° |
CAD | CAE | CAF | CAB | 4.2° | 0.3° |
CAD | CAE | CAF | CAG | 174.2° | 180.0° |
CAE | CAF | CAB | CAC | 3.4° | 0.3° |
CAE | CAF | CAB | CAG | 170.4° | 179.7° |
CAE | CAF | CAG | NAI | 30.9° | 30.1° |
CAE | CAF | CAG | NAJ | 168.0° | 150.9° |
CAF | CAE | CAD | HAD | 177.6° | 180.0° |
CAE | CAF | CAB | HAB | 176.7° | 179.7° |
CAE | CAF | CAG | HAG | 80.9° | 89.6° |
CAC | CAB | CAF | HAB | 180.0° | 180.0° |
CAC | CAB | CAF | CAG | 173.7° | 180.0° |
CAB | CAF | CAG | NAI | 159.1° | 150.2° |
CAB | CAF | CAG | NAJ | 22.0° | 29.4° |
CAF | CAB | CAC | HAC | 179.3° | 180.0° |
CAB | CAF | CAE | HAE | 175.8° | 179.8° |
CAB | CAF | CAG | HAG | 89.0° | 90.1° |
CAF | CAG | NAI | NAJ | 140.4° | 120.3° |
CAF | CAG | NAI | HAG | 112.1° | 119.6° |
CAF | CAG | NAJ | HAG | 111.3° | 119.6° |
CAF | CAG | NAI | CAH | 173.9° | 89.1° |
CAF | CAG | NAJ | CAP | 174.9° | 75.5° |
CAG | CAF | CAE | HAE | 5.7° | 0.1° |
CAG | CAF | CAB | HAB | 6.3° | 0.0° |
CAF | CAG | NAI | HAI | 6.1° | 90.9° |
CAF | CAG | NAJ | HAJ | 53.8° | 104.5° |
NAI | CAG | NAJ | HAG | 107.4° | 120.2° |
CAG | NAI | CAH | HAI | 180.0° | 180.0° |
CAG | NAI | CAH | OAK | 174.1° | 176.4° |
CAG | NAI | CAH | CAQ | 8.8° | 3.6° |
NAI | CAG | NAJ | CAP | 43.7° | 44.8° |
NAI | CAG | NAJ | HAJ | 164.9° | 135.3° |
NAJ | CAG | NAI | CAH | 33.6° | 31.1° |
CAG | NAJ | CAP | CAQ | 30.3° | 29.8° |
CAG | NAJ | CAP | NAO | 152.0° | 149.9° |
CAG | NAJ | CAP | HAJ | 121.2° | 180.0° |
NAJ | CAG | NAI | HAI | 146.4° | 148.9° |
NAI | CAH | OAK | CAQ | 177.0° | 180.0° |
NAI | CAH | CAQ | CAL | 169.1° | 166.0° |
NAI | CAH | CAQ | CAP | 8.5° | 14.0° |
CAH | NAI | CAG | HAG | 74.0° | 151.2° |
OAK | CAH | CAQ | CAL | 14.0° | 13.9° |
OAK | CAH | CAQ | CAP | 168.4° | 166.0° |
OAK | CAH | NAI | HAI | 5.9° | 3.7° |
CAH | CAQ | CAL | CAP | 177.5° | 179.9° |
CAH | CAQ | CAL | CAM | 179.6° | 179.7° |
CAH | CAQ | CAP | NAO | 179.8° | 179.6° |
CAH | CAQ | CAP | NAJ | 2.2° | 0.7° |
CAQ | CAH | NAI | HAI | 171.2° | 176.3° |
CAH | CAQ | CAL | HAL | 0.4° | 0.3° |
CAQ | CAL | CAM | HAL | 180.0° | 180.0° |
CAQ | CAL | CAM | CAN | 0.6° | 0.0° |
CAL | CAQ | CAP | NAO | 2.6° | 0.3° |
CAL | CAQ | CAP | NAJ | 179.9° | 179.3° |
CAQ | CAL | CAM | HAM | 179.4° | 180.0° |
CAP | CAQ | CAL | CAM | 2.0° | 0.2° |
CAQ | CAP | NAO | CAN | 1.6° | 0.2° |
CAQ | CAP | NAO | NAJ | 177.6° | 179.6° |
CAQ | CAP | NAJ | HAJ | 151.5° | 150.3° |
CAP | CAQ | CAL | HAL | 178.0° | 179.8° |
CAL | CAM | CAN | HAM | 180.0° | 180.0° |
CAL | CAM | CAN | NAO | 0.4° | 0.2° |
CAL | CAM | CAN | HAN | 179.6° | 179.8° |
CAM | CAN | NAO | HAN | 180.0° | 180.0° |
CAM | CAN | NAO | CAP | 0.1° | 0.1° |
CAN | CAM | CAL | HAL | 179.4° | 179.9° |
CAN | NAO | CAP | NAJ | 179.2° | 179.5° |
NAO | CAN | CAM | HAM | 179.6° | 179.8° |
NAO | CAP | NAJ | HAJ | 30.9° | 30.1° |
CAP | NAO | CAN | HAN | 179.9° | 179.9° |
CAP | NAJ | CAG | HAG | 63.7° | 165.0° |
HAS1 | CAS | HAS2 | HAS3 | 120.0° | 120.0° |
HAS1 | CAS | CAR | HAR | 63.5° | 60.0° |
HAS2 | CAS | CAR | HAR | 56.5° | 180.0° |
HAS3 | CAS | CAR | HAR | 176.5° | 60.0° |
HAR | CAR | CAT | HAT1 | 63.6° | 179.9° |
HAR | CAR | CAT | HAT2 | 176.4° | 60.0° |
HAR | CAR | CAT | HAT3 | 56.4° | 60.0° |
HAT1 | CAT | HAT2 | HAT3 | 120.0° | 120.0° |
HAD | CAD | CAE | HAE | 2.4° | 0.0° |
HAC | CAC | CAB | HAB | 0.7° | 0.0° |
HAG | CAG | NAI | HAI | 106.0° | 28.8° |
HAG | CAG | NAJ | HAJ | 57.5° | 15.1° |
HAL | CAL | CAM | HAM | 0.6° | 0.0° |
HAM | CAM | CAN | HAN | 0.4° | 0.2° |