JOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | CAK | doub | 1.22Å | 1.25Å | |
| OAB | CAK | sing | 1.35Å | 1.25Å | |
| CAK | CAN | sing | 1.47Å | 1.53Å | |
| CAI | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.40Å | 1.39Å | Aromatic |
| FAF | CAL | sing | 1.35Å | 1.35Å | |
| CAL | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | NAJ | sing | 1.39Å | 1.33Å | |
| CAM | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| NAJ | SAO | sing | 1.66Å | 1.63Å | |
| CAG | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | SAO | sing | 1.81Å | 1.78Å | |
| OAD | SAO | doub | 1.42Å | 1.50Å | |
| SAO | OAC | doub | 1.42Å | 1.50Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| NAJ | H4 | sing | 0.97Å | 1.00Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| OAB | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | CAK | OAB | 124.2° | 120.0° |
| OAE | CAK | CAN | 117.5° | 120.0° |
| OAB | CAK | CAN | 118.2° | 120.0° |
| CAK | OAB | H8 | 109.5° | 117.0° |
| CAK | CAN | CAI | 119.3° | 120.2° |
| CAK | CAN | CAM | 120.8° | 120.2° |
| CAN | CAI | CAL | 120.3° | 119.9° |
| CAI | CAN | CAM | 119.8° | 119.6° |
| CAN | CAI | H7 | 119.8° | 120.0° |
| CAI | CAL | FAF | 119.9° | 119.8° |
| CAI | CAL | CAG | 119.9° | 120.3° |
| CAL | CAI | H7 | 119.8° | 120.1° |
| CAN | CAM | NAJ | 120.3° | 120.2° |
| CAN | CAM | CAH | 119.8° | 119.7° |
| FAF | CAL | CAG | 120.2° | 119.9° |
| CAL | CAG | CAH | 119.9° | 120.4° |
| CAL | CAG | H6 | 120.1° | 119.8° |
| NAJ | CAM | CAH | 119.9° | 120.1° |
| CAM | NAJ | SAO | 120.5° | 120.0° |
| CAM | NAJ | H4 | 106.6° | 120.0° |
| CAM | CAH | CAG | 120.2° | 120.1° |
| CAM | CAH | H5 | 119.9° | 120.0° |
| NAJ | SAO | CAA | 109.5° | 104.5° |
| NAJ | SAO | OAD | 109.2° | 104.3° |
| NAJ | SAO | OAC | 109.8° | 104.2° |
| SAO | NAJ | H4 | 106.6° | 120.0° |
| CAG | CAH | H5 | 119.9° | 119.9° |
| CAH | CAG | H6 | 120.0° | 119.8° |
| CAA | SAO | OAD | 109.3° | 110.6° |
| CAA | SAO | OAC | 109.3° | 110.5° |
| SAO | CAA | H1 | 109.5° | 109.5° |
| SAO | CAA | H2 | 109.4° | 109.4° |
| SAO | CAA | H3 | 109.5° | 109.5° |
| OAD | SAO | OAC | 109.7° | 121.0° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | CAK | OAB | CAN | 178.3° | 180.0° |
| OAE | CAK | CAN | CAI | 24.8° | 180.0° |
| OAE | CAK | CAN | CAM | 154.5° | 0.5° |
| OAE | CAK | OAB | H8 | 0.0° | 0.0° |
| OAB | CAK | CAN | CAI | 153.7° | 0.0° |
| OAB | CAK | CAN | CAM | 27.1° | 179.5° |
| CAK | CAN | CAI | CAM | 179.3° | 179.5° |
| CAK | CAN | CAI | CAL | 179.7° | 179.9° |
| CAK | CAN | CAM | NAJ | 1.3° | 0.2° |
| CAK | CAN | CAM | CAH | 179.9° | 179.9° |
| CAK | CAN | CAI | H7 | 0.2° | 0.5° |
| CAN | CAK | OAB | H8 | 178.3° | 180.0° |
| CAN | CAI | CAL | H7 | 180.0° | 179.5° |
| CAN | CAI | CAL | FAF | 180.0° | 179.8° |
| CAN | CAI | CAL | CAG | 0.0° | 0.2° |
| CAI | CAN | CAM | NAJ | 179.4° | 179.7° |
| CAI | CAN | CAM | CAH | 0.9° | 0.6° |
| CAL | CAI | CAN | CAM | 0.5° | 0.5° |
| CAI | CAL | FAF | CAG | 180.0° | 179.9° |
| CAI | CAL | CAG | CAH | 0.1° | 0.0° |
| CAI | CAL | CAG | H6 | 179.9° | 180.0° |
| CAN | CAM | NAJ | CAH | 178.5° | 179.7° |
| CAN | CAM | NAJ | SAO | 112.0° | 144.6° |
| CAN | CAM | CAH | CAG | 0.8° | 0.4° |
| CAN | CAM | NAJ | H4 | 126.5° | 35.4° |
| CAN | CAM | CAH | H5 | 179.2° | 179.7° |
| CAM | CAN | CAI | H7 | 179.5° | 180.0° |
| FAF | CAL | CAG | CAH | 179.9° | 180.0° |
| FAF | CAL | CAG | H6 | 0.1° | 0.1° |
| FAF | CAL | CAI | H7 | 0.0° | 0.4° |
| CAL | CAG | CAH | CAM | 0.3° | 0.1° |
| CAL | CAG | CAH | H6 | 180.0° | 179.9° |
| CAL | CAG | CAH | H5 | 179.7° | 180.0° |
| CAG | CAL | CAI | H7 | 180.0° | 179.7° |
| CAM | NAJ | SAO | H4 | 121.6° | 179.9° |
| NAJ | CAM | CAH | CAG | 179.3° | 179.9° |
| CAM | NAJ | SAO | CAA | 62.1° | 59.9° |
| CAM | NAJ | SAO | OAD | 178.2° | 176.0° |
| CAM | NAJ | SAO | OAC | 57.9° | 56.1° |
| NAJ | CAM | CAH | H5 | 0.7° | 0.0° |
| CAH | CAM | NAJ | SAO | 69.5° | 35.7° |
| CAM | CAH | CAG | H5 | 180.0° | 179.9° |
| CAH | CAM | NAJ | H4 | 52.0° | 144.3° |
| CAM | CAH | CAG | H6 | 179.7° | 180.0° |
| NAJ | SAO | CAA | OAD | 119.5° | 111.7° |
| NAJ | SAO | CAA | OAC | 120.3° | 111.6° |
| NAJ | SAO | OAD | OAC | 120.4° | 116.7° |
| NAJ | SAO | CAA | H1 | 180.0° | 59.9° |
| NAJ | SAO | CAA | H2 | 60.0° | 60.0° |
| NAJ | SAO | CAA | H3 | 60.0° | 180.0° |
| CAA | SAO | OAD | OAC | 119.9° | 131.5° |
| SAO | CAA | H1 | H2 | 120.0° | 120.0° |
| SAO | CAA | H1 | H3 | 120.0° | 120.1° |
| SAO | CAA | H2 | H3 | 119.9° | 120.0° |
| CAA | SAO | NAJ | H4 | 176.3° | 120.0° |
| OAD | SAO | CAA | H1 | 60.5° | 171.6° |
| OAD | SAO | CAA | H2 | 59.6° | 51.7° |
| OAD | SAO | CAA | H3 | 179.5° | 68.3° |
| OAD | SAO | NAJ | H4 | 56.7° | 3.9° |
| OAC | SAO | CAA | H1 | 59.7° | 51.7° |
| OAC | SAO | CAA | H2 | 179.7° | 171.6° |
| OAC | SAO | CAA | H3 | 60.3° | 68.4° |
| OAC | SAO | NAJ | H4 | 63.7° | 123.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H5 | CAH | CAG | H6 | 0.3° | 0.1° |
