R4E
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
CAA | CAF | sing | 1.40Å | 1.39Å | Aromatic |
CAB | CAC | sing | 1.39Å | 1.39Å | Aromatic |
CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAD | CAE | sing | 1.40Å | 1.42Å | Aromatic |
CAD | NAM | sing | 1.40Å | 1.34Å | |
CAE | CAF | doub | 1.41Å | 1.41Å | Aromatic |
CAE | CAH | sing | 1.46Å | 1.41Å | |
CAF | CAG | sing | 1.47Å | 1.42Å | |
CAG | NAJ | sing | 1.35Å | 1.38Å | |
CAG | OAK | doub | 1.22Å | 1.23Å | |
CAH | CAI | doub | 1.34Å | 1.41Å | |
CAI | NAJ | sing | 1.37Å | 1.39Å | |
CAI | CAL | sing | 1.51Å | 1.54Å | |
CAL | CAN | sing | 1.53Å | 1.53Å | |
CAN | CAO | sing | 1.53Å | 1.54Å | |
CAO | CAP | sing | 1.53Å | 1.53Å | |
CAP | CAQ | sing | 1.53Å | 1.55Å | |
CAA | HAA | sing | 1.08Å | 1.08Å | |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAH | HAH | sing | 1.08Å | 1.08Å | |
NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
CAL | HAL | sing | 1.09Å | 1.10Å | |
CAL | HALA | sing | 1.09Å | 1.10Å | |
NAM | HNAM | sing | 0.97Å | 1.00Å | |
NAM | HNAA | sing | 0.97Å | 1.00Å | |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
CAO | HAO | sing | 1.09Å | 1.10Å | |
CAO | HAOA | sing | 1.09Å | 1.10Å | |
CAP | HAP | sing | 1.09Å | 1.10Å | |
CAP | HAPA | sing | 1.09Å | 1.10Å | |
CAQ | HAQ | sing | 1.09Å | 1.10Å | |
CAQ | HAQA | sing | 1.09Å | 1.10Å | |
CAQ | HAQB | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAB | CAA | CAF | 120.7° | 119.7° |
CAA | CAB | CAC | 120.8° | 120.9° |
CAB | CAA | HAA | 119.7° | 120.2° |
CAA | CAB | HAB | 119.6° | 119.5° |
CAA | CAF | CAE | 119.0° | 119.7° |
CAA | CAF | CAG | 120.4° | 121.9° |
CAF | CAA | HAA | 119.6° | 120.1° |
CAB | CAC | CAD | 119.5° | 120.6° |
CAC | CAB | HAB | 119.6° | 119.6° |
CAB | CAC | HAC | 120.2° | 119.7° |
CAC | CAD | CAE | 120.4° | 119.4° |
CAC | CAD | NAM | 116.4° | 120.3° |
CAD | CAC | HAC | 120.2° | 119.7° |
CAE | CAD | NAM | 123.2° | 120.3° |
CAD | CAE | CAF | 119.5° | 119.7° |
CAD | CAE | CAH | 122.1° | 122.0° |
CAD | NAM | HNAM | 109.5° | 120.0° |
CAD | NAM | HNAA | 109.5° | 120.0° |
CAF | CAE | CAH | 118.4° | 118.4° |
CAE | CAF | CAG | 120.6° | 118.3° |
CAE | CAH | CAI | 120.3° | 119.5° |
CAE | CAH | HAH | 119.8° | 120.2° |
CAF | CAG | NAJ | 119.8° | 119.3° |
CAF | CAG | OAK | 124.0° | 120.4° |
NAJ | CAG | OAK | 116.3° | 120.3° |
CAG | NAJ | CAI | 120.6° | 122.2° |
CAG | NAJ | HNAJ | 119.7° | 118.9° |
CAH | CAI | NAJ | 120.3° | 122.4° |
CAH | CAI | CAL | 125.0° | 118.8° |
CAI | CAH | HAH | 119.8° | 120.3° |
NAJ | CAI | CAL | 114.7° | 118.8° |
CAI | NAJ | HNAJ | 119.7° | 118.9° |
CAI | CAL | CAN | 115.2° | 109.5° |
CAI | CAL | HAL | 108.0° | 109.5° |
CAI | CAL | HALA | 108.0° | 109.5° |
CAL | CAN | CAO | 112.3° | 109.5° |
CAN | CAL | HAL | 108.0° | 109.4° |
CAN | CAL | HALA | 108.0° | 109.5° |
CAL | CAN | HAN | 108.8° | 109.5° |
CAL | CAN | HANA | 108.8° | 109.5° |
CAN | CAO | CAP | 113.6° | 109.5° |
CAO | CAN | HAN | 108.7° | 109.5° |
CAO | CAN | HANA | 108.7° | 109.5° |
CAN | CAO | HAO | 108.4° | 109.4° |
CAN | CAO | HAOA | 108.4° | 109.5° |
CAO | CAP | CAQ | 111.2° | 109.4° |
CAP | CAO | HAO | 108.4° | 109.5° |
CAP | CAO | HAOA | 108.4° | 109.5° |
CAO | CAP | HAP | 109.0° | 109.4° |
CAO | CAP | HAPA | 109.1° | 109.4° |
CAQ | CAP | HAP | 109.0° | 109.5° |
CAQ | CAP | HAPA | 109.0° | 109.5° |
CAP | CAQ | HAQ | 109.5° | 109.4° |
CAP | CAQ | HAQA | 109.5° | 109.5° |
CAP | CAQ | HAQB | 109.5° | 109.5° |
HAL | CAL | HALA | 109.4° | 109.5° |
HNAM | NAM | HNAA | 109.5° | 120.0° |
HAN | CAN | HANA | 109.5° | 109.5° |
HAO | CAO | HAOA | 109.5° | 109.5° |
HAP | CAP | HAPA | 109.5° | 109.5° |
HAQ | CAQ | HAQA | 109.5° | 109.5° |
HAQ | CAQ | HAQB | 109.5° | 109.5° |
HAQA | CAQ | HAQB | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAB | CAA | CAF | HAA | 180.0° | 179.7° |
CAA | CAB | CAC | HAB | 180.0° | 180.0° |
CAA | CAB | CAC | CAD | 1.2° | 0.1° |
CAB | CAA | CAF | CAE | 0.1° | 0.0° |
CAB | CAA | CAF | CAG | 179.7° | 180.0° |
CAA | CAB | CAC | HAC | 178.8° | 180.0° |
CAF | CAA | CAB | CAC | 1.1° | 0.0° |
CAA | CAF | CAE | CAD | 1.3° | 0.1° |
CAA | CAF | CAE | CAG | 179.8° | 179.9° |
CAA | CAF | CAE | CAH | 178.7° | 180.0° |
CAA | CAF | CAG | NAJ | 178.9° | 180.0° |
CAA | CAF | CAG | OAK | 0.6° | 0.1° |
CAF | CAA | CAB | HAB | 178.9° | 180.0° |
CAB | CAC | CAD | HAC | 180.0° | 179.9° |
CAB | CAC | CAD | CAE | 0.0° | 0.0° |
CAB | CAC | CAD | NAM | 178.1° | 179.9° |
CAC | CAB | CAA | HAA | 178.8° | 179.7° |
CAC | CAD | CAE | NAM | 178.0° | 179.9° |
CAC | CAD | CAE | CAF | 1.2° | 0.0° |
CAC | CAD | CAE | CAH | 178.8° | 180.0° |
CAD | CAC | CAB | HAB | 178.8° | 180.0° |
CAC | CAD | NAM | HNAM | 180.0° | 0.0° |
CAC | CAD | NAM | HNAA | 60.0° | 180.0° |
CAD | CAE | CAF | CAH | 180.0° | 179.9° |
CAD | CAE | CAF | CAG | 178.5° | 180.0° |
CAD | CAE | CAH | CAI | 179.4° | 180.0° |
CAE | CAD | CAC | HAC | 180.0° | 180.0° |
CAD | CAE | CAH | HAH | 0.6° | 0.1° |
CAE | CAD | NAM | HNAM | 1.9° | 180.0° |
CAE | CAD | NAM | HNAA | 121.9° | 0.1° |
NAM | CAD | CAE | CAF | 179.3° | 180.0° |
NAM | CAD | CAE | CAH | 0.7° | 0.1° |
NAM | CAD | CAC | HAC | 1.9° | 0.0° |
CAD | NAM | HNAM | HNAA | 120.0° | 179.9° |
CAE | CAF | CAG | NAJ | 1.2° | 0.1° |
CAE | CAF | CAG | OAK | 179.2° | 180.0° |
CAF | CAE | CAH | CAI | 0.6° | 0.1° |
CAE | CAF | CAA | HAA | 179.9° | 179.7° |
CAF | CAE | CAH | HAH | 179.4° | 180.0° |
CAH | CAE | CAF | CAG | 1.5° | 0.1° |
CAE | CAH | CAI | HAH | 180.0° | 179.9° |
CAE | CAH | CAI | NAJ | 0.5° | 0.1° |
CAE | CAH | CAI | CAL | 179.8° | 180.0° |
CAF | CAG | NAJ | OAK | 179.6° | 179.9° |
CAF | CAG | NAJ | CAI | 0.1° | 0.1° |
CAG | CAF | CAA | HAA | 0.3° | 0.3° |
CAF | CAG | NAJ | HNAJ | 179.9° | 179.9° |
CAG | NAJ | CAI | CAH | 0.8° | 0.1° |
CAG | NAJ | CAI | HNAJ | 180.0° | 180.0° |
CAG | NAJ | CAI | CAL | 179.8° | 179.9° |
OAK | CAG | NAJ | CAI | 179.7° | 180.0° |
OAK | CAG | NAJ | HNAJ | 0.3° | 0.0° |
CAH | CAI | NAJ | CAL | 179.4° | 180.0° |
CAH | CAI | CAL | CAN | 18.2° | 95.0° |
CAH | CAI | NAJ | HNAJ | 179.2° | 179.9° |
CAH | CAI | CAL | HAL | 139.1° | 145.0° |
CAH | CAI | CAL | HALA | 102.6° | 25.0° |
NAJ | CAI | CAL | CAN | 162.4° | 85.0° |
NAJ | CAI | CAH | HAH | 179.5° | 180.0° |
NAJ | CAI | CAL | HAL | 41.6° | 35.0° |
NAJ | CAI | CAL | HALA | 76.7° | 155.0° |
CAI | CAL | CAN | HAL | 120.8° | 120.0° |
CAI | CAL | CAN | HALA | 120.8° | 120.0° |
CAI | CAL | CAN | CAO | 156.6° | 180.0° |
CAL | CAI | CAH | HAH | 0.2° | 0.0° |
CAL | CAI | NAJ | HNAJ | 0.2° | 0.1° |
CAI | CAL | HAL | HALA | 117.4° | 120.0° |
CAI | CAL | CAN | HAN | 83.0° | 60.0° |
CAI | CAL | CAN | HANA | 36.1° | 60.0° |
CAL | CAN | CAO | HAN | 120.4° | 120.0° |
CAL | CAN | CAO | HANA | 120.4° | 120.0° |
CAL | CAN | CAO | CAP | 62.2° | 180.0° |
CAN | CAL | HAL | HALA | 117.4° | 120.0° |
CAL | CAN | HAN | HANA | 118.7° | 120.0° |
CAL | CAN | CAO | HAO | 177.2° | 60.0° |
CAL | CAN | CAO | HAOA | 58.4° | 60.0° |
CAN | CAO | CAP | HAO | 120.6° | 119.9° |
CAN | CAO | CAP | HAOA | 120.6° | 120.0° |
CAN | CAO | CAP | CAQ | 166.5° | 180.0° |
CAO | CAN | CAL | HAL | 35.7° | 60.0° |
CAO | CAN | CAL | HALA | 82.6° | 60.0° |
CAO | CAN | HAN | HANA | 118.7° | 120.0° |
CAN | CAO | HAO | HAOA | 118.1° | 120.0° |
CAN | CAO | CAP | HAP | 73.3° | 60.0° |
CAN | CAO | CAP | HAPA | 46.2° | 59.9° |
CAO | CAP | CAQ | HAP | 120.2° | 120.0° |
CAO | CAP | CAQ | HAPA | 120.3° | 120.0° |
CAP | CAO | CAN | HAN | 58.3° | 60.0° |
CAP | CAO | CAN | HANA | 177.4° | 60.0° |
CAP | CAO | HAO | HAOA | 118.1° | 120.0° |
CAO | CAP | HAP | HAPA | 119.3° | 119.9° |
CAO | CAP | CAQ | HAQ | 180.0° | 180.0° |
CAO | CAP | CAQ | HAQA | 60.0° | 60.0° |
CAO | CAP | CAQ | HAQB | 60.0° | 60.0° |
CAQ | CAP | CAO | HAO | 45.8° | 60.0° |
CAQ | CAP | CAO | HAOA | 72.9° | 60.0° |
CAQ | CAP | HAP | HAPA | 119.2° | 120.1° |
CAP | CAQ | HAQ | HAQA | 120.0° | 120.0° |
CAP | CAQ | HAQ | HAQB | 120.0° | 120.0° |
CAP | CAQ | HAQA | HAQB | 120.0° | 120.0° |
HAA | CAA | CAB | HAB | 1.1° | 0.3° |
HAB | CAB | CAC | HAC | 1.2° | 0.0° |
HAL | CAL | CAN | HAN | 156.1° | 180.0° |
HAL | CAL | CAN | HANA | 84.7° | 60.0° |
HALA | CAL | CAN | HAN | 37.8° | 60.0° |
HALA | CAL | CAN | HANA | 157.0° | 180.0° |
HAN | CAN | CAO | HAO | 62.4° | 180.0° |
HAN | CAN | CAO | HAOA | 178.9° | 60.0° |
HANA | CAN | CAO | HAO | 56.8° | 60.0° |
HANA | CAN | CAO | HAOA | 62.0° | 180.0° |
HAO | CAO | CAP | HAP | 166.1° | 179.9° |
HAO | CAO | CAP | HAPA | 74.4° | 60.0° |
HAOA | CAO | CAP | HAP | 47.3° | 60.0° |
HAOA | CAO | CAP | HAPA | 166.8° | 180.0° |
HAP | CAP | CAQ | HAQ | 59.8° | 60.0° |
HAP | CAP | CAQ | HAQA | 179.8° | 180.0° |
HAP | CAP | CAQ | HAQB | 60.2° | 60.0° |
HAPA | CAP | CAQ | HAQ | 59.7° | 60.0° |
HAPA | CAP | CAQ | HAQA | 60.3° | 60.0° |
HAPA | CAP | CAQ | HAQB | 179.7° | 180.0° |
HAQ | CAQ | HAQA | HAQB | 120.0° | 120.1° |