J5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CLA | CAG | sing | 1.74Å | 1.70Å | |
| CAG | CAE | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAE | CAM | sing | 1.48Å | 1.40Å | |
| CAF | OAN | sing | 1.35Å | 1.37Å | |
| OAA | CAM | doub | 1.22Å | 1.24Å | |
| CAM | CAK | sing | 1.48Å | 1.39Å | |
| OAN | CAL | sing | 1.35Å | 1.35Å | |
| CAK | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | CAR | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAO | doub | 1.37Å | 1.39Å | Aromatic |
| CAR | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAD | sing | 1.48Å | 1.39Å | |
| CAD | OAC | doub | 1.21Å | 1.25Å | |
| CAD | OAS | sing | 1.35Å | 1.25Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAJ | H3 | sing | 1.08Å | 1.08Å | |
| CAO | H4 | sing | 1.08Å | 1.08Å | |
| CAQ | H5 | sing | 1.08Å | 1.08Å | |
| CAR | H6 | sing | 1.08Å | 1.08Å | |
| OAS | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAI | CAG | 121.1° | 120.1° |
| CAI | CAJ | CAH | 118.4° | 120.9° |
| CAJ | CAI | H2 | 119.5° | 120.0° |
| CAI | CAJ | H3 | 120.8° | 119.6° |
| CAI | CAG | CLA | 115.9° | 120.3° |
| CAI | CAG | CAE | 121.0° | 119.5° |
| CAG | CAI | H2 | 119.5° | 119.9° |
| CAJ | CAH | CAF | 120.9° | 120.1° |
| CAJ | CAH | H1 | 119.5° | 120.0° |
| CAH | CAJ | H3 | 120.8° | 119.6° |
| CLA | CAG | CAE | 123.1° | 120.3° |
| CAG | CAE | CAF | 117.6° | 120.5° |
| CAG | CAE | CAM | 123.2° | 121.1° |
| CAH | CAF | CAE | 121.1° | 118.9° |
| CAH | CAF | OAN | 119.0° | 120.0° |
| CAF | CAH | H1 | 119.5° | 119.9° |
| CAF | CAE | CAM | 119.2° | 118.4° |
| CAE | CAF | OAN | 119.9° | 121.1° |
| CAE | CAM | OAA | 122.0° | 122.1° |
| CAE | CAM | CAK | 118.4° | 115.9° |
| CAF | OAN | CAL | 121.8° | 122.0° |
| OAA | CAM | CAK | 119.5° | 122.1° |
| CAM | CAK | CAL | 121.3° | 118.4° |
| CAM | CAK | CAQ | 120.2° | 120.9° |
| OAN | CAL | CAK | 118.7° | 121.1° |
| OAN | CAL | CAR | 119.5° | 119.9° |
| CAL | CAK | CAQ | 118.5° | 120.7° |
| CAK | CAL | CAR | 121.8° | 119.0° |
| CAK | CAQ | CAO | 120.1° | 119.9° |
| CAK | CAQ | H5 | 119.9° | 120.0° |
| CAL | CAR | CAP | 119.3° | 119.8° |
| CAL | CAR | H6 | 120.3° | 120.1° |
| CAQ | CAO | CAP | 120.7° | 120.1° |
| CAQ | CAO | H4 | 119.6° | 120.0° |
| CAO | CAQ | H5 | 119.9° | 120.1° |
| CAR | CAP | CAO | 119.5° | 120.5° |
| CAR | CAP | CAD | 119.8° | 119.8° |
| CAP | CAR | H6 | 120.3° | 120.1° |
| CAO | CAP | CAD | 120.7° | 119.8° |
| CAP | CAO | H4 | 119.7° | 119.9° |
| CAP | CAD | OAC | 119.9° | 120.0° |
| CAP | CAD | OAS | 120.3° | 120.0° |
| OAC | CAD | OAS | 119.8° | 120.0° |
| CAD | OAS | H7 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAI | CAG | H2 | 180.0° | 180.0° |
| CAI | CAJ | CAH | H3 | 180.0° | 180.0° |
| CAJ | CAI | CAG | CLA | 179.4° | 179.9° |
| CAJ | CAI | CAG | CAE | 0.1° | 0.0° |
| CAI | CAJ | CAH | CAF | 0.1° | 0.0° |
| CAI | CAJ | CAH | H1 | 179.8° | 180.0° |
| CAG | CAI | CAJ | CAH | 0.2° | 0.1° |
| CAI | CAG | CLA | CAE | 179.3° | 179.9° |
| CAI | CAG | CAE | CAF | 0.4° | 0.3° |
| CAI | CAG | CAE | CAM | 179.3° | 179.4° |
| CAG | CAI | CAJ | H3 | 179.8° | 179.9° |
| CAJ | CAH | CAF | H1 | 180.0° | 180.0° |
| CAJ | CAH | CAF | CAE | 0.2° | 0.3° |
| CAJ | CAH | CAF | OAN | 178.9° | 179.5° |
| CAH | CAJ | CAI | H2 | 179.8° | 179.9° |
| CLA | CAG | CAE | CAF | 179.7° | 179.7° |
| CLA | CAG | CAE | CAM | 1.5° | 0.7° |
| CLA | CAG | CAI | H2 | 0.6° | 0.1° |
| CAG | CAE | CAF | CAH | 0.5° | 0.4° |
| CAG | CAE | CAF | CAM | 178.9° | 179.6° |
| CAG | CAE | CAF | OAN | 179.2° | 179.3° |
| CAG | CAE | CAM | OAA | 6.9° | 13.0° |
| CAG | CAE | CAM | CAK | 173.8° | 167.1° |
| CAE | CAG | CAI | H2 | 179.9° | 180.0° |
| CAH | CAF | CAE | OAN | 178.7° | 179.7° |
| CAH | CAF | CAE | CAM | 179.3° | 179.2° |
| CAH | CAF | OAN | CAL | 173.2° | 164.2° |
| CAF | CAH | CAJ | H3 | 179.8° | 180.0° |
| CAF | CAE | CAM | OAA | 172.0° | 167.3° |
| CAF | CAE | CAM | CAK | 7.4° | 12.6° |
| CAE | CAF | OAN | CAL | 5.6° | 16.1° |
| CAE | CAF | CAH | H1 | 179.8° | 179.7° |
| CAM | CAE | CAF | OAN | 2.0° | 1.0° |
| CAE | CAM | OAA | CAK | 179.3° | 179.9° |
| CAE | CAM | CAK | CAL | 5.8° | 12.5° |
| CAE | CAM | CAK | CAQ | 173.4° | 167.1° |
| CAF | OAN | CAL | CAK | 7.2° | 16.1° |
| CAF | OAN | CAL | CAR | 173.8° | 164.2° |
| OAN | CAF | CAH | H1 | 1.1° | 0.6° |
| OAA | CAM | CAK | CAL | 173.6° | 167.4° |
| OAA | CAM | CAK | CAQ | 7.2° | 13.0° |
| CAM | CAK | CAL | OAN | 1.4° | 1.2° |
| CAM | CAK | CAL | CAQ | 179.2° | 179.6° |
| CAM | CAK | CAL | CAR | 179.6° | 179.2° |
| CAM | CAK | CAQ | CAO | 179.6° | 179.3° |
| CAM | CAK | CAQ | H5 | 0.4° | 0.7° |
| OAN | CAL | CAK | CAR | 179.0° | 179.7° |
| OAN | CAL | CAK | CAQ | 179.4° | 179.3° |
| OAN | CAL | CAR | CAP | 179.1° | 179.4° |
| OAN | CAL | CAR | H6 | 0.9° | 0.5° |
| CAL | CAK | CAQ | CAO | 0.4° | 0.3° |
| CAK | CAL | CAR | CAP | 0.1° | 0.3° |
| CAL | CAK | CAQ | H5 | 179.6° | 179.7° |
| CAK | CAL | CAR | H6 | 179.9° | 179.8° |
| CAQ | CAK | CAL | CAR | 0.4° | 0.4° |
| CAK | CAQ | CAO | H5 | 180.0° | 180.0° |
| CAK | CAQ | CAO | CAP | 0.2° | 0.0° |
| CAK | CAQ | CAO | H4 | 179.8° | 180.0° |
| CAL | CAR | CAP | H6 | 180.0° | 179.9° |
| CAL | CAR | CAP | CAO | 0.1° | 0.0° |
| CAL | CAR | CAP | CAD | 179.4° | 180.0° |
| CAQ | CAO | CAP | CAR | 0.0° | 0.1° |
| CAQ | CAO | CAP | H4 | 180.0° | 180.0° |
| CAQ | CAO | CAP | CAD | 179.3° | 179.9° |
| CAR | CAP | CAO | CAD | 179.3° | 179.9° |
| CAR | CAP | CAD | OAC | 19.0° | 0.0° |
| CAR | CAP | CAD | OAS | 161.9° | 179.7° |
| CAR | CAP | CAO | H4 | 180.0° | 179.9° |
| CAO | CAP | CAD | OAC | 160.3° | 180.0° |
| CAO | CAP | CAD | OAS | 18.8° | 0.3° |
| CAP | CAO | CAQ | H5 | 179.8° | 180.0° |
| CAO | CAP | CAR | H6 | 179.9° | 180.0° |
| CAP | CAD | OAC | OAS | 179.1° | 179.7° |
| CAD | CAP | CAO | H4 | 0.7° | 0.2° |
| CAD | CAP | CAR | H6 | 0.6° | 0.1° |
| CAP | CAD | OAS | H7 | 179.1° | 179.7° |
| OAC | CAD | OAS | H7 | 0.0° | 0.0° |
| H1 | CAH | CAJ | H3 | 0.2° | 0.0° |
| H2 | CAI | CAJ | H3 | 0.2° | 0.1° |
| H4 | CAO | CAQ | H5 | 0.2° | 0.0° |
