JA9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLR | CAF | sing | 1.74Å | 1.74Å | |
| CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CLU | CAD | sing | 1.74Å | 1.83Å | |
| CAD | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| CAB | OAG | sing | 1.36Å | 1.37Å | |
| OAG | CAH | sing | 1.36Å | 1.38Å | |
| CLQ | CAI | sing | 1.74Å | 1.64Å | |
| CAH | CAI | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAL | sing | 1.39Å | 1.34Å | Aromatic |
| CAK | CAM | sing | 1.40Å | 1.33Å | Aromatic |
| CAL | CAM | doub | 1.40Å | 1.34Å | Aromatic |
| CAL | NAP | sing | 1.39Å | 1.34Å | Aromatic |
| CAM | NAN | sing | 1.36Å | 1.33Å | Aromatic |
| NAP | CAO | sing | 1.37Å | 1.33Å | Aromatic |
| NAN | CAO | doub | 1.31Å | 1.32Å | Aromatic |
| CAO | SAS | sing | 1.76Å | 1.80Å | |
| CAT | SAS | sing | 1.81Å | 1.78Å | |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAE | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAK | H5 | sing | 1.08Å | 1.08Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAT | H8 | sing | 1.09Å | 1.10Å | |
| NAP | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLR | CAF | CAE | 117.2° | 120.0° |
| CLR | CAF | CAD | 122.6° | 120.0° |
| CAE | CAF | CAD | 120.2° | 120.0° |
| CAF | CAE | CAC | 120.9° | 120.1° |
| CAF | CAE | H3 | 119.6° | 120.0° |
| CAF | CAD | CLU | 120.6° | 120.1° |
| CAF | CAD | CAB | 118.2° | 119.9° |
| CAE | CAC | CAA | 119.4° | 120.1° |
| CAE | CAC | H2 | 120.3° | 120.0° |
| CAC | CAE | H3 | 119.6° | 119.9° |
| CLU | CAD | CAB | 121.1° | 120.1° |
| CAD | CAB | CAA | 121.4° | 119.9° |
| CAD | CAB | OAG | 117.7° | 120.0° |
| CAC | CAA | CAB | 119.9° | 119.9° |
| CAC | CAA | H1 | 120.0° | 120.0° |
| CAA | CAC | H2 | 120.3° | 119.9° |
| CAA | CAB | OAG | 120.9° | 120.0° |
| CAB | CAA | H1 | 120.0° | 120.1° |
| CAB | OAG | CAH | 117.2° | 118.0° |
| OAG | CAH | CAI | 116.9° | 119.9° |
| OAG | CAH | CAJ | 125.1° | 119.8° |
| CLQ | CAI | CAH | 120.5° | 119.8° |
| CLQ | CAI | CAK | 120.1° | 119.8° |
| CAI | CAH | CAJ | 118.0° | 120.3° |
| CAH | CAI | CAK | 119.3° | 120.4° |
| CAH | CAJ | CAL | 120.5° | 119.8° |
| CAH | CAJ | H4 | 119.8° | 120.1° |
| CAI | CAK | CAM | 120.2° | 119.9° |
| CAI | CAK | H5 | 119.9° | 120.1° |
| CAJ | CAL | CAM | 120.8° | 120.1° |
| CAJ | CAL | NAP | 131.7° | 133.8° |
| CAL | CAJ | H4 | 119.8° | 120.1° |
| CAK | CAM | CAL | 121.2° | 119.5° |
| CAK | CAM | NAN | 130.2° | 133.3° |
| CAM | CAK | H5 | 119.9° | 120.1° |
| CAM | CAL | NAP | 107.5° | 106.2° |
| CAL | CAM | NAN | 108.6° | 107.2° |
| CAL | NAP | CAO | 107.3° | 107.2° |
| CAL | NAP | H10 | 126.4° | 126.4° |
| CAM | NAN | CAO | 107.5° | 109.6° |
| NAP | CAO | NAN | 109.1° | 109.9° |
| NAP | CAO | SAS | 126.7° | 125.1° |
| CAO | NAP | H10 | 126.4° | 126.4° |
| NAN | CAO | SAS | 124.1° | 125.1° |
| CAO | SAS | CAT | 101.4° | 100.0° |
| SAS | CAT | H6 | 109.5° | 109.5° |
| SAS | CAT | H7 | 109.5° | 109.5° |
| SAS | CAT | H8 | 109.5° | 109.5° |
| H6 | CAT | H7 | 109.5° | 109.4° |
| H6 | CAT | H8 | 109.5° | 109.5° |
| H7 | CAT | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLR | CAF | CAE | CAD | 179.6° | 179.8° |
| CLR | CAF | CAE | CAC | 179.9° | 180.0° |
| CLR | CAF | CAD | CLU | 0.3° | 0.0° |
| CLR | CAF | CAD | CAB | 179.9° | 180.0° |
| CLR | CAF | CAE | H3 | 0.1° | 0.1° |
| CAF | CAE | CAC | H3 | 180.0° | 179.9° |
| CAE | CAF | CAD | CLU | 179.8° | 179.8° |
| CAE | CAF | CAD | CAB | 0.6° | 0.2° |
| CAF | CAE | CAC | CAA | 0.4° | 0.0° |
| CAF | CAE | CAC | H2 | 179.6° | 179.9° |
| CAD | CAF | CAE | CAC | 0.6° | 0.2° |
| CAF | CAD | CLU | CAB | 179.6° | 180.0° |
| CAF | CAD | CAB | CAA | 0.5° | 0.0° |
| CAF | CAD | CAB | OAG | 179.9° | 180.0° |
| CAD | CAF | CAE | H3 | 179.5° | 179.7° |
| CAE | CAC | CAA | H2 | 180.0° | 180.0° |
| CAE | CAC | CAA | CAB | 0.4° | 0.3° |
| CAE | CAC | CAA | H1 | 179.6° | 180.0° |
| CLU | CAD | CAB | CAA | 179.8° | 180.0° |
| CLU | CAD | CAB | OAG | 0.5° | 0.0° |
| CAD | CAB | CAA | CAC | 0.4° | 0.2° |
| CAD | CAB | CAA | OAG | 179.3° | 180.0° |
| CAD | CAB | OAG | CAH | 144.1° | 174.7° |
| CAD | CAB | CAA | H1 | 179.6° | 180.0° |
| CAC | CAA | CAB | H1 | 180.0° | 179.7° |
| CAC | CAA | CAB | OAG | 179.8° | 179.8° |
| CAA | CAC | CAE | H3 | 179.6° | 179.9° |
| CAA | CAB | OAG | CAH | 36.6° | 5.3° |
| CAB | CAA | CAC | H2 | 179.6° | 179.7° |
| CAB | OAG | CAH | CAI | 77.7° | 86.1° |
| CAB | OAG | CAH | CAJ | 105.0° | 94.1° |
| OAG | CAB | CAA | H1 | 0.2° | 0.0° |
| OAG | CAH | CAI | CLQ | 1.9° | 0.2° |
| OAG | CAH | CAI | CAJ | 177.5° | 179.8° |
| OAG | CAH | CAI | CAK | 178.8° | 179.7° |
| OAG | CAH | CAJ | CAL | 178.7° | 179.7° |
| OAG | CAH | CAJ | H4 | 1.3° | 0.2° |
| CLQ | CAI | CAH | CAK | 179.4° | 180.0° |
| CLQ | CAI | CAH | CAJ | 179.3° | 180.0° |
| CLQ | CAI | CAK | CAM | 179.7° | 180.0° |
| CLQ | CAI | CAK | H5 | 0.3° | 0.1° |
| CAI | CAH | CAJ | CAL | 1.5° | 0.0° |
| CAH | CAI | CAK | CAM | 0.3° | 0.0° |
| CAI | CAH | CAJ | H4 | 178.5° | 180.0° |
| CAH | CAI | CAK | H5 | 179.7° | 180.0° |
| CAJ | CAH | CAI | CAK | 1.3° | 0.0° |
| CAH | CAJ | CAL | H4 | 180.0° | 180.0° |
| CAH | CAJ | CAL | CAM | 0.7° | 0.0° |
| CAH | CAJ | CAL | NAP | 179.2° | 179.9° |
| CAI | CAK | CAM | H5 | 180.0° | 179.9° |
| CAI | CAK | CAM | CAL | 0.5° | 0.0° |
| CAI | CAK | CAM | NAN | 179.6° | 179.9° |
| CAJ | CAL | CAM | CAK | 0.4° | 0.0° |
| CAJ | CAL | CAM | NAP | 179.9° | 179.9° |
| CAJ | CAL | CAM | NAN | 179.7° | 180.0° |
| CAJ | CAL | NAP | CAO | 179.8° | 179.9° |
| CAJ | CAL | NAP | H10 | 0.2° | 0.1° |
| CAK | CAM | CAL | NAN | 179.9° | 179.9° |
| CAK | CAM | CAL | NAP | 179.7° | 179.9° |
| CAK | CAM | NAN | CAO | 179.7° | 179.9° |
| CAM | CAL | NAP | CAO | 0.1° | 0.0° |
| CAL | CAM | NAN | CAO | 0.2° | 0.0° |
| CAM | CAL | CAJ | H4 | 179.3° | 180.0° |
| CAL | CAM | CAK | H5 | 179.5° | 180.0° |
| CAM | CAL | NAP | H10 | 179.9° | 180.0° |
| NAP | CAL | CAM | NAN | 0.2° | 0.0° |
| CAL | NAP | CAO | H10 | 180.0° | 180.0° |
| CAL | NAP | CAO | NAN | 0.0° | 0.0° |
| CAL | NAP | CAO | SAS | 179.8° | 179.9° |
| NAP | CAL | CAJ | H4 | 0.8° | 0.1° |
| CAM | NAN | CAO | NAP | 0.1° | 0.0° |
| CAM | NAN | CAO | SAS | 179.7° | 179.9° |
| NAN | CAM | CAK | H5 | 0.4° | 0.1° |
| NAP | CAO | NAN | SAS | 179.8° | 179.9° |
| NAP | CAO | SAS | CAT | 101.8° | 180.0° |
| NAN | CAO | SAS | CAT | 78.4° | 0.1° |
| NAN | CAO | NAP | H10 | 180.0° | 180.0° |
| CAO | SAS | CAT | H6 | 180.0° | 60.0° |
| CAO | SAS | CAT | H7 | 60.0° | 180.0° |
| CAO | SAS | CAT | H8 | 60.0° | 60.0° |
| SAS | CAO | NAP | H10 | 0.2° | 0.1° |
| SAS | CAT | H6 | H7 | 120.0° | 120.0° |
| SAS | CAT | H6 | H8 | 120.0° | 120.0° |
| SAS | CAT | H7 | H8 | 120.0° | 120.0° |
| H1 | CAA | CAC | H2 | 0.4° | 0.0° |
| H2 | CAC | CAE | H3 | 0.4° | 0.0° |
| H6 | CAT | H7 | H8 | 120.0° | 120.0° |
