21D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | SAR | doub | 1.42Å | 1.51Å | |
| OAF | SAR | doub | 1.42Å | 1.52Å | |
| SAR | OAD | sing | 1.52Å | 1.53Å | |
| SAR | CAN | sing | 1.76Å | 1.77Å | |
| CAL | CAH | doub | 1.36Å | 1.40Å | Aromatic |
| CAL | CAP | sing | 1.41Å | 1.40Å | Aromatic |
| CAH | CAI | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CAP | doub | 1.41Å | 1.41Å | Aromatic |
| CAN | CAJ | sing | 1.36Å | 1.40Å | Aromatic |
| CAP | CAO | sing | 1.42Å | 1.40Å | Aromatic |
| CAI | CAM | doub | 1.36Å | 1.40Å | Aromatic |
| CAJ | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAO | CAM | sing | 1.41Å | 1.40Å | Aromatic |
| CAO | CAK | doub | 1.41Å | 1.41Å | Aromatic |
| CAM | SAQ | sing | 1.76Å | 1.76Å | |
| CAG | CAK | sing | 1.36Å | 1.40Å | Aromatic |
| SAQ | OAB | doub | 1.42Å | 1.53Å | |
| SAQ | OAA | doub | 1.42Å | 1.52Å | |
| SAQ | OAE | sing | 1.52Å | 1.54Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| OAE | H7 | sing | 0.97Å | 0.95Å | |
| OAD | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | SAR | OAF | 111.8° | 123.2° |
| OAC | SAR | OAD | 108.0° | 106.4° |
| OAC | SAR | CAN | 107.9° | 106.4° |
| OAF | SAR | OAD | 112.1° | 106.4° |
| OAF | SAR | CAN | 109.5° | 106.4° |
| OAD | SAR | CAN | 107.4° | 107.2° |
| SAR | OAD | H8 | 109.5° | 114.0° |
| SAR | CAN | CAP | 121.6° | 120.2° |
| SAR | CAN | CAJ | 117.0° | 120.2° |
| CAH | CAL | CAP | 121.3° | 119.6° |
| CAL | CAH | CAI | 119.6° | 121.0° |
| CAL | CAH | H2 | 120.2° | 119.5° |
| CAH | CAL | H3 | 119.3° | 120.2° |
| CAL | CAP | CAN | 121.3° | 121.3° |
| CAL | CAP | CAO | 119.2° | 119.4° |
| CAP | CAL | H3 | 119.3° | 120.2° |
| CAH | CAI | CAM | 118.9° | 121.0° |
| CAH | CAI | H1 | 120.5° | 119.5° |
| CAI | CAH | H2 | 120.2° | 119.5° |
| CAP | CAN | CAJ | 121.4° | 119.6° |
| CAN | CAP | CAO | 119.6° | 119.4° |
| CAN | CAJ | CAG | 118.9° | 121.0° |
| CAN | CAJ | H6 | 120.5° | 119.5° |
| CAP | CAO | CAM | 119.5° | 119.4° |
| CAP | CAO | CAK | 119.6° | 119.3° |
| CAI | CAM | CAO | 121.4° | 119.7° |
| CAI | CAM | SAQ | 118.4° | 120.2° |
| CAM | CAI | H1 | 120.6° | 119.5° |
| CAJ | CAG | CAK | 120.2° | 121.0° |
| CAJ | CAG | H5 | 119.9° | 119.5° |
| CAG | CAJ | H6 | 120.5° | 119.5° |
| CAM | CAO | CAK | 120.9° | 121.3° |
| CAO | CAM | SAQ | 120.2° | 120.1° |
| CAO | CAK | CAG | 120.4° | 119.7° |
| CAO | CAK | H4 | 119.8° | 120.2° |
| CAM | SAQ | OAB | 109.4° | 106.4° |
| CAM | SAQ | OAA | 107.3° | 106.4° |
| CAM | SAQ | OAE | 110.1° | 107.2° |
| CAG | CAK | H4 | 119.8° | 120.1° |
| CAK | CAG | H5 | 119.9° | 119.6° |
| OAB | SAQ | OAA | 107.9° | 123.2° |
| OAB | SAQ | OAE | 112.4° | 106.4° |
| OAA | SAQ | OAE | 109.6° | 106.4° |
| SAQ | OAE | H7 | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | SAR | OAF | OAD | 121.4° | 122.9° |
| OAC | SAR | OAF | CAN | 119.5° | 122.9° |
| OAC | SAR | OAD | CAN | 116.1° | 113.5° |
| OAC | SAR | CAN | CAP | 61.5° | 164.3° |
| OAC | SAR | CAN | CAJ | 117.1° | 15.4° |
| OAC | SAR | OAD | H8 | 0.0° | 66.5° |
| OAF | SAR | OAD | CAN | 120.3° | 113.6° |
| OAF | SAR | CAN | CAP | 60.4° | 31.4° |
| OAF | SAR | CAN | CAJ | 121.0° | 148.3° |
| OAF | SAR | OAD | H8 | 123.6° | 66.4° |
| OAD | SAR | CAN | CAP | 177.7° | 82.2° |
| OAD | SAR | CAN | CAJ | 0.9° | 98.1° |
| SAR | CAN | CAP | CAL | 2.6° | 0.0° |
| SAR | CAN | CAP | CAJ | 178.5° | 179.7° |
| SAR | CAN | CAP | CAO | 178.0° | 179.8° |
| SAR | CAN | CAJ | CAG | 178.1° | 179.7° |
| SAR | CAN | CAJ | H6 | 1.9° | 0.1° |
| CAN | SAR | OAD | H8 | 116.1° | 180.0° |
| CAH | CAL | CAP | H3 | 180.0° | 179.9° |
| CAL | CAH | CAI | H2 | 180.0° | 180.0° |
| CAH | CAL | CAP | CAN | 179.5° | 180.0° |
| CAH | CAL | CAP | CAO | 1.1° | 0.3° |
| CAL | CAH | CAI | CAM | 0.6° | 0.0° |
| CAL | CAH | CAI | H1 | 179.4° | 180.0° |
| CAP | CAL | CAH | CAI | 0.6° | 0.0° |
| CAL | CAP | CAN | CAO | 179.4° | 179.7° |
| CAL | CAP | CAN | CAJ | 178.9° | 179.7° |
| CAL | CAP | CAO | CAM | 0.3° | 0.5° |
| CAL | CAP | CAO | CAK | 179.1° | 180.0° |
| CAP | CAL | CAH | H2 | 179.4° | 180.0° |
| CAH | CAI | CAM | H1 | 180.0° | 180.0° |
| CAH | CAI | CAM | CAO | 1.4° | 0.3° |
| CAH | CAI | CAM | SAQ | 179.3° | 180.0° |
| CAI | CAH | CAL | H3 | 179.3° | 179.9° |
| CAP | CAN | CAJ | CAG | 0.5° | 0.6° |
| CAN | CAP | CAO | CAM | 179.7° | 179.7° |
| CAN | CAP | CAO | CAK | 0.3° | 0.2° |
| CAN | CAP | CAL | H3 | 0.5° | 0.1° |
| CAP | CAN | CAJ | H6 | 179.5° | 179.8° |
| CAJ | CAN | CAP | CAO | 0.5° | 0.5° |
| CAN | CAJ | CAG | H6 | 180.0° | 179.6° |
| CAN | CAJ | CAG | CAK | 0.3° | 0.3° |
| CAN | CAJ | CAG | H5 | 179.7° | 179.7° |
| CAP | CAO | CAM | CAI | 1.0° | 0.6° |
| CAP | CAO | CAM | CAK | 179.4° | 179.5° |
| CAP | CAO | CAM | SAQ | 178.8° | 179.7° |
| CAP | CAO | CAK | CAG | 0.1° | 0.0° |
| CAO | CAP | CAL | H3 | 178.9° | 179.8° |
| CAP | CAO | CAK | H4 | 179.9° | 180.0° |
| CAI | CAM | CAO | SAQ | 177.9° | 179.7° |
| CAI | CAM | CAO | CAK | 179.6° | 179.9° |
| CAI | CAM | SAQ | OAB | 1.4° | 83.5° |
| CAI | CAM | SAQ | OAA | 115.4° | 143.5° |
| CAI | CAM | SAQ | OAE | 125.4° | 30.0° |
| CAM | CAI | CAH | H2 | 179.3° | 180.0° |
| CAJ | CAG | CAK | CAO | 0.1° | 0.0° |
| CAJ | CAG | CAK | H5 | 180.0° | 179.9° |
| CAJ | CAG | CAK | H4 | 179.9° | 180.0° |
| CAM | CAO | CAK | CAG | 179.5° | 179.5° |
| CAO | CAM | SAQ | OAB | 179.3° | 96.8° |
| CAO | CAM | SAQ | OAA | 62.5° | 36.2° |
| CAO | CAM | SAQ | OAE | 56.6° | 149.7° |
| CAO | CAM | CAI | H1 | 178.6° | 179.7° |
| CAM | CAO | CAK | H4 | 0.5° | 0.5° |
| CAK | CAO | CAM | SAQ | 1.8° | 0.2° |
| CAO | CAK | CAG | H4 | 180.0° | 180.0° |
| CAO | CAK | CAG | H5 | 179.9° | 180.0° |
| CAM | SAQ | OAB | OAA | 116.4° | 123.0° |
| CAM | SAQ | OAB | OAE | 122.7° | 114.1° |
| CAM | SAQ | OAA | OAE | 119.5° | 114.1° |
| SAQ | CAM | CAI | H1 | 0.7° | 0.0° |
| CAM | SAQ | OAE | H7 | 117.8° | 179.9° |
| CAK | CAG | CAJ | H6 | 179.7° | 180.0° |
| OAB | SAQ | OAA | OAE | 122.7° | 122.9° |
| OAB | SAQ | OAE | H7 | 119.9° | 66.4° |
| OAA | SAQ | OAE | H7 | 0.0° | 66.5° |
| H1 | CAI | CAH | H2 | 0.6° | 0.0° |
| H2 | CAH | CAL | H3 | 0.6° | 0.1° |
| H4 | CAK | CAG | H5 | 0.1° | 0.0° |
| H5 | CAG | CAJ | H6 | 0.3° | 0.1° |
