3RA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAF | CAA | doub | 1.39Å | 1.40Å | Aromatic |
CAA | CAB | sing | 1.38Å | 1.39Å | Aromatic |
CAA | HAA | sing | 1.08Å | 1.08Å | |
CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
CAB | HAB | sing | 1.08Å | 1.08Å | |
CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
CAC | HAC | sing | 1.08Å | 1.08Å | |
CAE | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAD | HAD | sing | 1.08Å | 1.08Å | |
CAE | CAF | sing | 1.39Å | 1.40Å | Aromatic |
CAE | HAE | sing | 1.08Å | 1.08Å | |
CAF | NAG | sing | 1.39Å | 1.36Å | |
CAH | NAG | sing | 1.36Å | 1.35Å | |
NAG | HNAG | sing | 0.97Å | 1.00Å | |
NAI | CAH | sing | 1.37Å | 1.33Å | |
CAH | NAL | doub | 1.32Å | 1.34Å | |
CAJ | NAI | doub | 1.30Å | 1.33Å | |
CAN | CAJ | sing | 1.51Å | 1.39Å | |
CAJ | CAK | sing | 1.50Å | 1.39Å | |
OAM | CAK | doub | 1.21Å | 1.23Å | |
CAK | NAL | sing | 1.35Å | 1.33Å | |
CAO | CAN | sing | 1.51Å | 1.40Å | |
CAN | HAN | sing | 1.09Å | 1.10Å | |
CAN | HANA | sing | 1.09Å | 1.10Å | |
CAT | CAO | doub | 1.38Å | 1.38Å | Aromatic |
CAO | CAP | sing | 1.38Å | 1.39Å | Aromatic |
CAQ | CAP | doub | 1.39Å | 1.39Å | Aromatic |
CAP | HAP | sing | 1.08Å | 1.08Å | |
CAR | CAQ | sing | 1.39Å | 1.38Å | Aromatic |
OAU | CAQ | sing | 1.36Å | 1.36Å | |
OAW | CAR | sing | 1.37Å | 1.36Å | |
CAS | CAR | doub | 1.38Å | 1.38Å | Aromatic |
CAS | CAT | sing | 1.38Å | 1.38Å | Aromatic |
CAS | HAS | sing | 1.08Å | 1.08Å | |
CAT | HAT | sing | 1.08Å | 1.08Å | |
CAV | OAU | sing | 1.44Å | 1.40Å | |
OAW | CAV | sing | 1.44Å | 1.41Å | |
CAV | HAV | sing | 1.09Å | 1.10Å | |
CAV | HAVA | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CAF | CAA | CAB | 120.6° | 119.9° |
CAF | CAA | HAA | 119.7° | 120.1° |
CAA | CAF | CAE | 118.0° | 119.8° |
CAA | CAF | NAG | 118.6° | 120.1° |
CAB | CAA | HAA | 119.7° | 120.0° |
CAA | CAB | CAC | 120.5° | 120.1° |
CAA | CAB | HAB | 119.8° | 120.0° |
CAC | CAB | HAB | 119.8° | 119.9° |
CAB | CAC | CAD | 119.7° | 120.2° |
CAB | CAC | HAC | 120.2° | 120.0° |
CAD | CAC | HAC | 120.1° | 119.8° |
CAC | CAD | CAE | 119.4° | 120.1° |
CAC | CAD | HAD | 120.3° | 120.0° |
CAE | CAD | HAD | 120.3° | 119.9° |
CAD | CAE | CAF | 121.8° | 119.9° |
CAD | CAE | HAE | 119.1° | 120.1° |
CAF | CAE | HAE | 119.1° | 120.1° |
CAE | CAF | NAG | 123.4° | 120.1° |
CAF | NAG | CAH | 127.1° | 120.0° |
CAF | NAG | HNAG | 116.4° | 120.0° |
CAH | NAG | HNAG | 116.4° | 120.0° |
NAG | CAH | NAI | 126.9° | 124.5° |
NAG | CAH | NAL | 123.3° | 124.5° |
NAI | CAH | NAL | 109.8° | 111.0° |
CAH | NAI | CAJ | 109.1° | 109.3° |
CAH | NAL | CAK | 106.4° | 108.4° |
NAI | CAJ | CAN | 134.5° | 127.1° |
NAI | CAJ | CAK | 105.3° | 105.9° |
CAN | CAJ | CAK | 120.3° | 127.0° |
CAJ | CAN | CAO | 125.0° | 109.5° |
CAJ | CAN | HAN | 104.6° | 109.5° |
CAJ | CAN | HANA | 104.6° | 109.5° |
CAJ | CAK | OAM | 124.2° | 127.2° |
CAJ | CAK | NAL | 109.4° | 105.5° |
OAM | CAK | NAL | 126.4° | 127.2° |
CAO | CAN | HAN | 104.6° | 109.4° |
CAO | CAN | HANA | 104.6° | 109.4° |
CAN | CAO | CAT | 117.4° | 119.9° |
CAN | CAO | CAP | 124.0° | 119.9° |
HAN | CAN | HANA | 113.9° | 109.5° |
CAT | CAO | CAP | 118.6° | 120.1° |
CAO | CAT | CAS | 122.6° | 120.1° |
CAO | CAT | HAT | 118.7° | 119.9° |
CAO | CAP | CAQ | 119.0° | 120.0° |
CAO | CAP | HAP | 120.5° | 120.0° |
CAQ | CAP | HAP | 120.5° | 120.0° |
CAP | CAQ | CAR | 121.0° | 119.8° |
CAP | CAQ | OAU | 131.4° | 131.5° |
CAR | CAQ | OAU | 107.5° | 108.7° |
CAQ | CAR | OAW | 107.6° | 108.6° |
CAQ | CAR | CAS | 120.4° | 119.9° |
CAQ | OAU | CAV | 106.8° | 105.5° |
OAW | CAR | CAS | 131.9° | 131.6° |
CAR | OAW | CAV | 106.3° | 105.5° |
CAR | CAS | CAT | 118.4° | 120.0° |
CAR | CAS | HAS | 120.8° | 120.0° |
CAT | CAS | HAS | 120.8° | 120.0° |
CAS | CAT | HAT | 118.7° | 119.9° |
OAU | CAV | OAW | 103.3° | 103.7° |
OAU | CAV | HAV | 111.6° | 110.6° |
OAU | CAV | HAVA | 111.6° | 110.6° |
OAW | CAV | HAV | 111.6° | 110.6° |
OAW | CAV | HAVA | 111.6° | 110.7° |
HAV | CAV | HAVA | 107.3° | 110.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CAF | CAA | CAB | HAA | 180.0° | 179.6° |
CAF | CAA | CAB | CAC | 0.8° | 0.4° |
CAF | CAA | CAB | HAB | 179.2° | 179.7° |
CAA | CAF | CAE | CAD | 1.1° | 0.6° |
CAA | CAF | CAE | NAG | 178.0° | 179.4° |
CAA | CAF | CAE | HAE | 178.8° | 179.7° |
CAA | CAF | NAG | CAH | 160.5° | 30.9° |
CAA | CAF | NAG | HNAG | 19.5° | 149.1° |
CAA | CAB | CAC | HAB | 180.0° | 179.9° |
CAA | CAB | CAC | CAD | 0.8° | 0.0° |
CAA | CAB | CAC | HAC | 179.2° | 180.0° |
CAB | CAA | CAF | CAE | 0.9° | 0.6° |
CAB | CAA | CAF | NAG | 179.1° | 179.9° |
HAA | CAA | CAB | CAC | 179.2° | 180.0° |
HAA | CAA | CAB | HAB | 0.8° | 0.1° |
HAA | CAA | CAF | CAE | 179.0° | 179.7° |
HAA | CAA | CAF | NAG | 0.9° | 0.3° |
CAB | CAC | CAD | HAC | 180.0° | 180.0° |
CAB | CAC | CAD | CAE | 1.0° | 0.0° |
CAB | CAC | CAD | HAD | 179.0° | 180.0° |
HAB | CAB | CAC | CAD | 179.2° | 179.9° |
HAB | CAB | CAC | HAC | 0.8° | 0.1° |
CAC | CAD | CAE | HAD | 180.0° | 180.0° |
CAC | CAD | CAE | CAF | 1.2° | 0.2° |
CAC | CAD | CAE | HAE | 178.8° | 180.0° |
HAC | CAC | CAD | CAE | 179.0° | 180.0° |
HAC | CAC | CAD | HAD | 1.0° | 0.0° |
CAD | CAE | CAF | HAE | 180.0° | 179.8° |
CAD | CAE | CAF | NAG | 179.2° | 180.0° |
HAD | CAD | CAE | CAF | 178.8° | 179.7° |
HAD | CAD | CAE | HAE | 1.2° | 0.1° |
CAE | CAF | NAG | CAH | 21.5° | 149.7° |
CAE | CAF | NAG | HNAG | 158.5° | 30.4° |
HAE | CAE | CAF | NAG | 0.8° | 0.2° |
CAF | NAG | CAH | HNAG | 180.0° | 179.9° |
CAF | NAG | CAH | NAI | 3.0° | 175.2° |
CAF | NAG | CAH | NAL | 175.9° | 5.2° |
NAG | CAH | NAI | NAL | 179.0° | 179.7° |
NAG | CAH | NAI | CAJ | 179.7° | 180.0° |
NAG | CAH | NAL | CAK | 179.9° | 179.8° |
HNAG | NAG | CAH | NAI | 177.1° | 4.7° |
HNAG | NAG | CAH | NAL | 4.1° | 174.9° |
CAH | NAI | CAJ | CAN | 178.0° | 179.9° |
CAH | NAI | CAJ | CAK | 1.2° | 0.0° |
NAI | CAH | NAL | CAK | 0.9° | 0.5° |
NAL | CAH | NAI | CAJ | 1.3° | 0.3° |
CAH | NAL | CAK | CAJ | 0.1° | 0.5° |
CAH | NAL | CAK | OAM | 178.2° | 179.8° |
NAI | CAJ | CAN | CAK | 179.1° | 179.9° |
NAI | CAJ | CAK | OAM | 179.0° | 180.0° |
NAI | CAJ | CAK | NAL | 0.7° | 0.3° |
NAI | CAJ | CAN | CAO | 9.0° | 0.0° |
NAI | CAJ | CAN | HAN | 110.9° | 120.0° |
NAI | CAJ | CAN | HANA | 129.1° | 119.9° |
CAN | CAJ | CAK | OAM | 0.3° | 0.1° |
CAN | CAJ | CAK | NAL | 178.6° | 179.8° |
CAJ | CAN | CAO | HAN | 120.0° | 120.0° |
CAJ | CAN | CAO | HANA | 120.0° | 120.0° |
CAJ | CAN | HAN | HANA | 113.6° | 120.1° |
CAJ | CAN | CAO | CAT | 167.8° | 90.3° |
CAJ | CAN | CAO | CAP | 14.2° | 90.0° |
CAJ | CAK | OAM | NAL | 178.1° | 179.6° |
CAK | CAJ | CAN | CAO | 170.1° | 180.0° |
CAK | CAJ | CAN | HAN | 69.9° | 60.1° |
CAK | CAJ | CAN | HANA | 50.1° | 60.0° |
CAO | CAN | HAN | HANA | 113.6° | 120.0° |
CAN | CAO | CAT | CAP | 178.1° | 179.7° |
CAN | CAO | CAP | CAQ | 179.9° | 180.0° |
CAN | CAO | CAP | HAP | 0.1° | 0.0° |
CAN | CAO | CAT | CAS | 179.3° | 179.7° |
CAN | CAO | CAT | HAT | 0.7° | 0.2° |
HAN | CAN | CAO | CAT | 72.2° | 149.7° |
HAN | CAN | CAO | CAP | 105.8° | 30.0° |
HANA | CAN | CAO | CAT | 47.8° | 29.7° |
HANA | CAN | CAO | CAP | 134.2° | 150.0° |
CAT | CAO | CAP | CAQ | 1.9° | 0.3° |
CAT | CAO | CAP | HAP | 178.1° | 179.8° |
CAO | CAT | CAS | CAR | 1.3° | 0.5° |
CAO | CAT | CAS | HAT | 180.0° | 179.5° |
CAO | CAT | CAS | HAS | 178.7° | 179.7° |
CAO | CAP | CAQ | HAP | 180.0° | 179.9° |
CAO | CAP | CAQ | CAR | 0.0° | 0.0° |
CAO | CAP | CAQ | OAU | 178.5° | 179.9° |
CAP | CAO | CAT | CAS | 2.6° | 0.5° |
CAP | CAO | CAT | HAT | 177.4° | 179.9° |
CAP | CAQ | CAR | OAU | 178.8° | 180.0° |
CAP | CAQ | CAR | OAW | 177.7° | 180.0° |
CAP | CAQ | CAR | CAS | 1.3° | 0.0° |
CAP | CAQ | OAU | CAV | 163.7° | 162.7° |
HAP | CAP | CAQ | CAR | 180.0° | 180.0° |
HAP | CAP | CAQ | OAU | 1.4° | 0.0° |
CAQ | CAR | OAW | CAS | 175.8° | 180.0° |
CAQ | CAR | CAS | CAT | 0.7° | 0.2° |
CAQ | CAR | CAS | HAS | 179.3° | 180.0° |
CAR | CAQ | OAU | CAV | 15.0° | 17.3° |
CAQ | CAR | OAW | CAV | 20.4° | 17.3° |
OAU | CAQ | CAR | OAW | 3.5° | 0.0° |
OAU | CAQ | CAR | CAS | 179.8° | 180.0° |
CAQ | OAU | CAV | OAW | 26.8° | 27.1° |
CAQ | OAU | CAV | HAV | 93.2° | 145.7° |
CAQ | OAU | CAV | HAVA | 146.8° | 91.6° |
OAW | CAR | CAS | CAT | 176.0° | 179.8° |
OAW | CAR | CAS | HAS | 3.9° | 0.0° |
CAR | OAW | CAV | OAU | 28.9° | 27.1° |
CAR | OAW | CAV | HAV | 91.1° | 145.7° |
CAR | OAW | CAV | HAVA | 149.0° | 91.5° |
CAR | CAS | CAT | HAS | 180.0° | 179.8° |
CAR | CAS | CAT | HAT | 178.7° | 180.0° |
CAS | CAR | OAW | CAV | 163.8° | 162.7° |
HAS | CAS | CAT | HAT | 1.3° | 0.2° |
OAU | CAV | OAW | HAV | 120.0° | 118.6° |
OAU | CAV | OAW | HAVA | 120.0° | 118.6° |
OAU | CAV | HAV | HAVA | 122.5° | 122.8° |
OAW | CAV | HAV | HAVA | 122.5° | 122.9° |