FDR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAI | sing | 1.51Å | 1.50Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAL | OAB | doub | 1.22Å | 1.27Å | |
| CAE | CAC | sing | 1.54Å | 1.56Å | |
| CAD | CAC | sing | 1.54Å | 1.54Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAJ | CAD | sing | 1.53Å | 1.49Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAK | CAE | sing | 1.53Å | 1.50Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAI | NAF | doub | 1.30Å | 1.34Å | |
| NAF | CAM | sing | 1.35Å | 1.33Å | |
| CAI | NAG | sing | 1.36Å | 1.38Å | |
| NAG | CAL | sing | 1.35Å | 1.35Å | |
| NAG | HNAG | sing | 0.97Å | 1.00Å | |
| CAM | SAH | sing | 1.76Å | 1.75Å | Aromatic |
| SAH | CAJ | sing | 1.76Å | 1.68Å | Aromatic |
| CAK | CAJ | doub | 1.33Å | 1.42Å | Aromatic |
| CAN | CAK | sing | 1.46Å | 1.42Å | Aromatic |
| CAL | CAN | sing | 1.43Å | 1.43Å | |
| CAM | CAN | doub | 1.39Å | 1.41Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAA | HAA | 109.5° | 109.5° |
| CAI | CAA | HAAA | 109.5° | 109.5° |
| CAI | CAA | HAAB | 109.4° | 109.5° |
| CAA | CAI | NAF | 119.4° | 119.1° |
| CAA | CAI | NAG | 118.5° | 119.0° |
| HAA | CAA | HAAA | 109.5° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.4° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| OAB | CAL | NAG | 122.0° | 120.7° |
| OAB | CAL | CAN | 122.2° | 120.8° |
| CAE | CAC | CAD | 102.5° | 101.6° |
| CAE | CAC | HAC | 111.9° | 111.0° |
| CAE | CAC | HACA | 111.9° | 111.0° |
| CAC | CAE | CAK | 106.7° | 104.9° |
| CAC | CAE | HAE | 110.4° | 110.4° |
| CAC | CAE | HAEA | 110.4° | 110.4° |
| CAD | CAC | HAC | 111.8° | 111.0° |
| CAD | CAC | HACA | 111.9° | 111.0° |
| CAC | CAD | CAJ | 106.4° | 104.8° |
| CAC | CAD | HAD | 110.5° | 110.4° |
| CAC | CAD | HADA | 110.5° | 110.4° |
| HAC | CAC | HACA | 107.0° | 110.9° |
| CAJ | CAD | HAD | 110.5° | 110.3° |
| CAJ | CAD | HADA | 110.5° | 110.5° |
| CAD | CAJ | SAH | 138.9° | 138.2° |
| CAD | CAJ | CAK | 110.4° | 110.5° |
| HAD | CAD | HADA | 108.4° | 110.3° |
| CAK | CAE | HAE | 110.4° | 110.4° |
| CAK | CAE | HAEA | 110.4° | 110.4° |
| CAE | CAK | CAJ | 108.6° | 110.2° |
| CAE | CAK | CAN | 138.1° | 136.0° |
| HAE | CAE | HAEA | 108.6° | 110.3° |
| CAI | NAF | CAM | 115.8° | 121.5° |
| NAF | CAI | NAG | 122.0° | 122.0° |
| NAF | CAM | SAH | 124.9° | 130.8° |
| NAF | CAM | CAN | 125.7° | 119.6° |
| CAI | NAG | CAL | 123.7° | 120.3° |
| CAI | NAG | HNAG | 118.2° | 119.8° |
| CAL | NAG | HNAG | 118.2° | 119.8° |
| NAG | CAL | CAN | 115.8° | 118.5° |
| CAM | SAH | CAJ | 94.2° | 92.4° |
| SAH | CAM | CAN | 109.4° | 109.7° |
| SAH | CAJ | CAK | 110.7° | 111.3° |
| CAJ | CAK | CAN | 113.3° | 113.9° |
| CAK | CAN | CAL | 130.6° | 129.0° |
| CAK | CAN | CAM | 112.3° | 112.9° |
| CAL | CAN | CAM | 117.0° | 118.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAI | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAI | CAA | HAAA | HAAB | 119.9° | 120.1° |
| CAA | CAI | NAF | NAG | 177.5° | 179.8° |
| CAA | CAI | NAF | CAM | 178.1° | 180.0° |
| CAA | CAI | NAG | CAL | 178.0° | 180.0° |
| CAA | CAI | NAG | HNAG | 2.0° | 0.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 119.9° |
| HAA | CAA | CAI | NAF | 0.0° | 0.0° |
| HAA | CAA | CAI | NAG | 177.6° | 179.8° |
| HAAA | CAA | CAI | NAF | 120.0° | 120.0° |
| HAAA | CAA | CAI | NAG | 62.4° | 60.2° |
| HAAB | CAA | CAI | NAF | 120.0° | 119.9° |
| HAAB | CAA | CAI | NAG | 57.6° | 59.9° |
| OAB | CAL | NAG | CAI | 179.0° | 179.9° |
| OAB | CAL | NAG | CAN | 179.1° | 179.9° |
| OAB | CAL | NAG | HNAG | 1.0° | 0.0° |
| OAB | CAL | CAN | CAK | 2.0° | 0.1° |
| OAB | CAL | CAN | CAM | 178.7° | 180.0° |
| CAE | CAC | CAD | HAC | 120.0° | 118.1° |
| CAE | CAC | CAD | HACA | 120.0° | 118.1° |
| CAE | CAC | HAC | HACA | 122.9° | 123.9° |
| CAE | CAC | CAD | CAJ | 22.4° | 26.6° |
| CAE | CAC | CAD | HAD | 97.6° | 145.4° |
| CAE | CAC | CAD | HADA | 142.4° | 92.4° |
| CAC | CAE | CAK | HAE | 120.0° | 118.9° |
| CAC | CAE | CAK | HAEA | 120.0° | 118.9° |
| CAC | CAE | HAE | HAEA | 121.1° | 122.2° |
| CAC | CAE | CAK | CAJ | 13.8° | 17.5° |
| CAC | CAE | CAK | CAN | 164.7° | 162.5° |
| CAD | CAC | HAC | HACA | 122.8° | 123.9° |
| CAC | CAD | CAJ | HAD | 120.0° | 118.8° |
| CAC | CAD | CAJ | HADA | 120.0° | 118.9° |
| CAC | CAD | HAD | HADA | 121.2° | 122.3° |
| CAD | CAC | CAE | CAK | 22.1° | 26.6° |
| CAD | CAC | CAE | HAE | 142.1° | 92.3° |
| CAD | CAC | CAE | HAEA | 97.9° | 145.5° |
| CAC | CAD | CAJ | SAH | 165.3° | 162.5° |
| CAC | CAD | CAJ | CAK | 15.3° | 17.5° |
| HAC | CAC | CAD | CAJ | 142.4° | 144.7° |
| HAC | CAC | CAD | HAD | 22.4° | 96.5° |
| HAC | CAC | CAD | HADA | 97.6° | 25.7° |
| HAC | CAC | CAE | CAK | 142.1° | 144.7° |
| HAC | CAC | CAE | HAE | 98.0° | 25.8° |
| HAC | CAC | CAE | HAEA | 22.1° | 96.4° |
| HACA | CAC | CAD | CAJ | 97.6° | 91.5° |
| HACA | CAC | CAD | HAD | 142.4° | 27.3° |
| HACA | CAC | CAD | HADA | 22.4° | 149.5° |
| HACA | CAC | CAE | CAK | 97.9° | 91.5° |
| HACA | CAC | CAE | HAE | 22.1° | 149.6° |
| HACA | CAC | CAE | HAEA | 142.1° | 27.5° |
| CAJ | CAD | HAD | HADA | 121.3° | 122.3° |
| CAD | CAJ | CAK | CAE | 0.8° | 0.0° |
| CAD | CAJ | SAH | CAM | 178.6° | 180.0° |
| CAD | CAJ | SAH | CAK | 179.4° | 180.0° |
| CAD | CAJ | CAK | CAN | 179.8° | 180.0° |
| HAD | CAD | CAJ | SAH | 74.7° | 43.6° |
| HAD | CAD | CAJ | CAK | 104.7° | 136.4° |
| HADA | CAD | CAJ | SAH | 45.3° | 78.6° |
| HADA | CAD | CAJ | CAK | 135.3° | 101.4° |
| CAK | CAE | HAE | HAEA | 121.1° | 122.3° |
| CAE | CAK | CAJ | SAH | 179.6° | 180.0° |
| CAE | CAK | CAJ | CAN | 179.0° | 180.0° |
| CAE | CAK | CAN | CAL | 2.4° | 0.1° |
| CAE | CAK | CAN | CAM | 176.9° | 180.0° |
| HAE | CAE | CAK | CAJ | 133.8° | 101.4° |
| HAE | CAE | CAK | CAN | 44.8° | 78.6° |
| HAEA | CAE | CAK | CAJ | 106.2° | 136.5° |
| HAEA | CAE | CAK | CAN | 75.3° | 43.6° |
| NAF | CAI | NAG | CAL | 0.5° | 0.1° |
| NAF | CAI | NAG | HNAG | 179.5° | 179.9° |
| CAI | NAF | CAM | SAH | 177.8° | 180.0° |
| CAI | NAF | CAM | CAN | 0.2° | 0.1° |
| CAM | NAF | CAI | NAG | 0.6° | 0.2° |
| NAF | CAM | SAH | CAN | 177.9° | 179.9° |
| NAF | CAM | SAH | CAJ | 179.2° | 179.9° |
| NAF | CAM | CAN | CAK | 179.2° | 179.9° |
| NAF | CAM | CAN | CAL | 0.2° | 0.0° |
| CAI | NAG | CAL | HNAG | 180.0° | 179.9° |
| CAI | NAG | CAL | CAN | 0.1° | 0.0° |
| NAG | CAL | CAN | CAK | 178.9° | 179.9° |
| NAG | CAL | CAN | CAM | 0.4° | 0.0° |
| HNAG | NAG | CAL | CAN | 179.9° | 180.0° |
| CAM | SAH | CAJ | CAK | 2.0° | 0.0° |
| SAH | CAM | CAN | CAK | 3.0° | 0.0° |
| SAH | CAM | CAN | CAL | 177.6° | 179.9° |
| SAH | CAJ | CAK | CAN | 0.6° | 0.0° |
| CAJ | SAH | CAM | CAN | 2.9° | 0.0° |
| CAJ | CAK | CAN | CAL | 179.1° | 179.9° |
| CAJ | CAK | CAN | CAM | 1.6° | 0.0° |
| CAK | CAN | CAL | CAM | 179.3° | 179.9° |
