JAL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CLQ | CAC | sing | 1.74Å | 1.72Å | |
| CAF | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | OAN | sing | 1.36Å | 1.35Å | |
| CAD | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAB | CAG | sing | 1.51Å | 1.55Å | |
| CAG | CAH | sing | 1.51Å | 1.55Å | |
| CAI | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CLP | CAK | sing | 1.73Å | 1.74Å | |
| CAK | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | OAO | sing | 1.36Å | 1.36Å | |
| CAJ | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| OAN | H9 | sing | 0.97Å | 0.95Å | |
| OAO | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAC | 119.6° | 120.1° |
| CAE | CAF | CAD | 119.5° | 119.9° |
| CAF | CAE | H2 | 120.2° | 120.0° |
| CAE | CAF | H3 | 120.3° | 120.0° |
| CAE | CAC | CLQ | 117.7° | 120.0° |
| CAE | CAC | CAA | 120.7° | 120.1° |
| CAC | CAE | H2 | 120.2° | 119.9° |
| CLQ | CAC | CAA | 121.5° | 120.0° |
| CAF | CAD | OAN | 120.0° | 120.0° |
| CAF | CAD | CAB | 122.3° | 119.9° |
| CAD | CAF | H3 | 120.2° | 120.0° |
| CAC | CAA | CAB | 120.4° | 120.0° |
| CAC | CAA | H1 | 119.8° | 120.1° |
| OAN | CAD | CAB | 117.7° | 120.0° |
| CAD | OAN | H9 | 109.5° | 114.0° |
| CAD | CAB | CAA | 117.5° | 120.0° |
| CAD | CAB | CAG | 120.2° | 120.0° |
| CAA | CAB | CAG | 122.2° | 120.0° |
| CAB | CAA | H1 | 119.8° | 119.9° |
| CAB | CAG | CAH | 118.2° | 109.5° |
| CAB | CAG | H4 | 107.3° | 109.5° |
| CAB | CAG | H5 | 107.3° | 109.5° |
| CAG | CAH | CAI | 123.3° | 120.0° |
| CAG | CAH | CAJ | 119.4° | 120.0° |
| CAH | CAG | H4 | 107.2° | 109.4° |
| CAH | CAG | H5 | 107.2° | 109.4° |
| CAH | CAI | CAK | 121.0° | 120.0° |
| CAI | CAH | CAJ | 117.3° | 120.0° |
| CAH | CAI | H6 | 119.5° | 120.0° |
| CAI | CAK | CLP | 120.9° | 120.0° |
| CAI | CAK | CAM | 120.5° | 120.1° |
| CAK | CAI | H6 | 119.5° | 120.0° |
| CAH | CAJ | OAO | 116.8° | 120.0° |
| CAH | CAJ | CAL | 122.5° | 119.9° |
| CLP | CAK | CAM | 118.6° | 120.0° |
| CAK | CAM | CAL | 119.3° | 120.1° |
| CAK | CAM | H8 | 120.3° | 120.0° |
| OAO | CAJ | CAL | 120.7° | 120.0° |
| CAJ | OAO | H10 | 109.5° | 114.0° |
| CAJ | CAL | CAM | 119.5° | 120.0° |
| CAJ | CAL | H7 | 120.3° | 120.1° |
| CAM | CAL | H7 | 120.3° | 120.0° |
| CAL | CAM | H8 | 120.4° | 120.0° |
| H4 | CAG | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAC | H2 | 180.0° | 179.2° |
| CAF | CAE | CAC | CLQ | 180.0° | 179.5° |
| CAE | CAF | CAD | H3 | 180.0° | 179.2° |
| CAF | CAE | CAC | CAA | 0.1° | 0.5° |
| CAE | CAF | CAD | OAN | 179.8° | 179.5° |
| CAE | CAF | CAD | CAB | 0.5° | 0.5° |
| CAE | CAC | CLQ | CAA | 179.9° | 180.0° |
| CAC | CAE | CAF | CAD | 0.2° | 0.8° |
| CAE | CAC | CAA | CAB | 1.1° | 0.1° |
| CAE | CAC | CAA | H1 | 178.9° | 179.7° |
| CAC | CAE | CAF | H3 | 179.8° | 180.0° |
| CLQ | CAC | CAA | CAB | 179.0° | 180.0° |
| CLQ | CAC | CAA | H1 | 1.0° | 0.3° |
| CLQ | CAC | CAE | H2 | 0.0° | 0.2° |
| CAF | CAD | OAN | CAB | 179.4° | 180.0° |
| CAF | CAD | CAB | CAA | 1.4° | 0.1° |
| CAF | CAD | CAB | CAG | 178.7° | 180.0° |
| CAD | CAF | CAE | H2 | 179.8° | 180.0° |
| CAF | CAD | OAN | H9 | 180.0° | 90.0° |
| CAC | CAA | CAB | CAD | 1.7° | 0.3° |
| CAC | CAA | CAB | H1 | 180.0° | 179.7° |
| CAC | CAA | CAB | CAG | 178.9° | 179.7° |
| CAA | CAC | CAE | H2 | 179.9° | 179.7° |
| OAN | CAD | CAB | CAA | 179.2° | 180.0° |
| OAN | CAD | CAB | CAG | 1.9° | 0.0° |
| OAN | CAD | CAF | H3 | 0.1° | 0.2° |
| CAD | CAB | CAA | CAG | 177.2° | 179.9° |
| CAD | CAB | CAG | CAH | 118.0° | 85.0° |
| CAD | CAB | CAA | H1 | 178.3° | 180.0° |
| CAB | CAD | CAF | H3 | 179.5° | 179.7° |
| CAD | CAB | CAG | H4 | 3.3° | 155.1° |
| CAD | CAB | CAG | H5 | 120.8° | 35.0° |
| CAB | CAD | OAN | H9 | 0.6° | 90.0° |
| CAA | CAB | CAG | CAH | 64.9° | 95.0° |
| CAA | CAB | CAG | H4 | 173.8° | 25.0° |
| CAA | CAB | CAG | H5 | 56.3° | 145.0° |
| CAB | CAG | CAH | H4 | 121.2° | 120.0° |
| CAB | CAG | CAH | H5 | 121.3° | 120.0° |
| CAB | CAG | CAH | CAI | 15.0° | 94.7° |
| CAB | CAG | CAH | CAJ | 165.8° | 85.0° |
| CAG | CAB | CAA | H1 | 1.1° | 0.1° |
| CAB | CAG | H4 | H5 | 116.1° | 120.1° |
| CAG | CAH | CAI | CAJ | 179.2° | 179.7° |
| CAG | CAH | CAI | CAK | 179.7° | 180.0° |
| CAG | CAH | CAJ | OAO | 0.4° | 0.0° |
| CAG | CAH | CAJ | CAL | 179.7° | 180.0° |
| CAH | CAG | H4 | H5 | 116.0° | 119.9° |
| CAG | CAH | CAI | H6 | 0.3° | 0.0° |
| CAH | CAI | CAK | H6 | 180.0° | 180.0° |
| CAH | CAI | CAK | CLP | 179.4° | 180.0° |
| CAH | CAI | CAK | CAM | 0.2° | 0.0° |
| CAI | CAH | CAJ | OAO | 179.6° | 179.7° |
| CAI | CAH | CAJ | CAL | 0.5° | 0.2° |
| CAI | CAH | CAG | H4 | 136.3° | 145.2° |
| CAI | CAH | CAG | H5 | 106.3° | 25.3° |
| CAK | CAI | CAH | CAJ | 0.5° | 0.3° |
| CAI | CAK | CLP | CAM | 179.6° | 180.0° |
| CAI | CAK | CAM | CAL | 0.2° | 0.3° |
| CAI | CAK | CAM | H8 | 179.8° | 179.9° |
| CAH | CAJ | OAO | CAL | 179.9° | 180.0° |
| CAH | CAJ | CAL | CAM | 0.1° | 0.0° |
| CAJ | CAH | CAG | H4 | 44.6° | 35.0° |
| CAJ | CAH | CAG | H5 | 72.9° | 155.0° |
| CAJ | CAH | CAI | H6 | 179.5° | 179.8° |
| CAH | CAJ | CAL | H7 | 179.8° | 180.0° |
| CAH | CAJ | OAO | H10 | 180.0° | 90.0° |
| CLP | CAK | CAM | CAL | 179.8° | 179.7° |
| CLP | CAK | CAI | H6 | 0.6° | 0.0° |
| CLP | CAK | CAM | H8 | 0.2° | 0.1° |
| CAK | CAM | CAL | CAJ | 0.2° | 0.3° |
| CAK | CAM | CAL | H8 | 180.0° | 179.8° |
| CAM | CAK | CAI | H6 | 179.9° | 180.0° |
| CAK | CAM | CAL | H7 | 179.8° | 179.7° |
| OAO | CAJ | CAL | CAM | 180.0° | 180.0° |
| OAO | CAJ | CAL | H7 | 0.0° | 0.0° |
| CAJ | CAL | CAM | H7 | 180.0° | 180.0° |
| CAJ | CAL | CAM | H8 | 179.8° | 179.9° |
| CAL | CAJ | OAO | H10 | 0.2° | 90.0° |
| H2 | CAE | CAF | H3 | 0.2° | 0.7° |
| H7 | CAL | CAM | H8 | 0.2° | 0.1° |
