B21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | OAP | sing | 1.43Å | 1.43Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL3 | sing | 1.09Å | 1.10Å | |
| OAP | CAH | sing | 1.36Å | 1.36Å | |
| CAH | CAF | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAI | CAJ | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | CAG | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAG | CAF | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | CAB | sing | 1.48Å | 1.39Å | Aromatic |
| CAB | OAM | sing | 1.34Å | 1.36Å | Aromatic |
| CAB | CAD | doub | 1.38Å | 1.33Å | Aromatic |
| OAM | CAA | sing | 1.35Å | 1.36Å | Aromatic |
| CAD | CAC | sing | 1.40Å | 1.33Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | CAA | doub | 1.38Å | 1.34Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAA | CAE | sing | 1.46Å | 1.53Å | |
| CAE | OAO | doub | 1.22Å | 1.25Å | |
| CAE | OAN | sing | 1.35Å | 1.25Å | |
| OAN | HOAN | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAP | CAL | HAL1 | 109.5° | 109.4° |
| OAP | CAL | HAL2 | 109.5° | 109.5° |
| OAP | CAL | HAL3 | 109.4° | 109.5° |
| CAL | OAP | CAH | 110.7° | 117.0° |
| HAL1 | CAL | HAL2 | 109.4° | 109.5° |
| HAL1 | CAL | HAL3 | 109.5° | 109.5° |
| HAL2 | CAL | HAL3 | 109.5° | 109.5° |
| OAP | CAH | CAF | 119.8° | 120.1° |
| OAP | CAH | CAK | 120.8° | 120.1° |
| CAF | CAH | CAK | 119.4° | 119.7° |
| CAH | CAF | CAG | 119.8° | 119.6° |
| CAH | CAF | CAB | 121.1° | 120.2° |
| CAH | CAK | CAI | 120.7° | 120.1° |
| CAH | CAK | HAK | 119.6° | 120.0° |
| CAI | CAK | HAK | 119.6° | 119.9° |
| CAK | CAI | CAJ | 119.7° | 120.3° |
| CAK | CAI | HAI | 120.2° | 119.8° |
| CAJ | CAI | HAI | 120.1° | 119.8° |
| CAI | CAJ | CAG | 119.6° | 120.3° |
| CAI | CAJ | HAJ | 120.2° | 119.8° |
| CAG | CAJ | HAJ | 120.2° | 119.9° |
| CAJ | CAG | CAF | 120.7° | 119.9° |
| CAJ | CAG | HAG | 119.6° | 120.1° |
| CAF | CAG | HAG | 119.7° | 120.0° |
| CAG | CAF | CAB | 119.1° | 120.2° |
| CAF | CAB | OAM | 120.3° | 125.8° |
| CAF | CAB | CAD | 130.2° | 125.8° |
| OAM | CAB | CAD | 109.3° | 108.5° |
| CAB | OAM | CAA | 104.6° | 109.4° |
| CAB | CAD | CAC | 109.0° | 107.0° |
| CAB | CAD | HAD | 125.5° | 126.5° |
| OAM | CAA | CAC | 110.0° | 108.3° |
| OAM | CAA | CAE | 123.8° | 125.9° |
| CAC | CAD | HAD | 125.5° | 126.5° |
| CAD | CAC | CAA | 107.1° | 106.8° |
| CAD | CAC | HAC | 126.4° | 126.6° |
| CAA | CAC | HAC | 126.4° | 126.6° |
| CAC | CAA | CAE | 126.2° | 125.8° |
| CAA | CAE | OAO | 117.0° | 120.0° |
| CAA | CAE | OAN | 118.6° | 120.0° |
| OAO | CAE | OAN | 124.3° | 119.9° |
| CAE | OAN | HOAN | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAP | CAL | HAL1 | HAL2 | 120.0° | 120.0° |
| OAP | CAL | HAL1 | HAL3 | 120.0° | 120.0° |
| OAP | CAL | HAL2 | HAL3 | 120.0° | 120.0° |
| CAL | OAP | CAH | CAF | 142.5° | 180.0° |
| CAL | OAP | CAH | CAK | 38.4° | 0.2° |
| HAL1 | CAL | HAL2 | HAL3 | 120.0° | 120.1° |
| HAL1 | CAL | OAP | CAH | 153.8° | 60.0° |
| HAL2 | CAL | OAP | CAH | 86.2° | 60.0° |
| HAL3 | CAL | OAP | CAH | 33.8° | 180.0° |
| OAP | CAH | CAF | CAK | 179.2° | 179.8° |
| OAP | CAH | CAK | CAI | 179.2° | 180.0° |
| OAP | CAH | CAK | HAK | 0.8° | 0.0° |
| OAP | CAH | CAF | CAG | 179.4° | 179.7° |
| OAP | CAH | CAF | CAB | 0.7° | 0.1° |
| CAF | CAH | CAK | CAI | 0.0° | 0.2° |
| CAF | CAH | CAK | HAK | 180.0° | 179.8° |
| CAH | CAF | CAG | CAJ | 0.2° | 0.5° |
| CAH | CAF | CAG | CAB | 178.7° | 179.7° |
| CAH | CAF | CAG | HAG | 179.8° | 179.7° |
| CAH | CAF | CAB | OAM | 163.9° | 50.0° |
| CAH | CAF | CAB | CAD | 20.5° | 129.7° |
| CAH | CAK | CAI | HAK | 180.0° | 180.0° |
| CAH | CAK | CAI | CAJ | 0.1° | 0.1° |
| CAH | CAK | CAI | HAI | 179.9° | 180.0° |
| CAK | CAH | CAF | CAG | 0.2° | 0.5° |
| CAK | CAH | CAF | CAB | 178.4° | 179.7° |
| CAK | CAI | CAJ | HAI | 180.0° | 180.0° |
| CAK | CAI | CAJ | CAG | 0.1° | 0.1° |
| CAK | CAI | CAJ | HAJ | 179.9° | 179.9° |
| HAK | CAK | CAI | CAJ | 179.8° | 179.9° |
| HAK | CAK | CAI | HAI | 0.1° | 0.0° |
| CAI | CAJ | CAG | HAJ | 180.0° | 180.0° |
| CAI | CAJ | CAG | CAF | 0.1° | 0.2° |
| CAI | CAJ | CAG | HAG | 180.0° | 179.9° |
| HAI | CAI | CAJ | CAG | 179.9° | 180.0° |
| HAI | CAI | CAJ | HAJ | 0.1° | 0.0° |
| CAJ | CAG | CAF | HAG | 180.0° | 179.8° |
| CAJ | CAG | CAF | CAB | 178.4° | 179.7° |
| HAJ | CAJ | CAG | CAF | 179.9° | 179.8° |
| HAJ | CAJ | CAG | HAG | 0.0° | 0.1° |
| CAG | CAF | CAB | OAM | 17.5° | 130.3° |
| CAG | CAF | CAB | CAD | 158.2° | 50.0° |
| HAG | CAG | CAF | CAB | 1.5° | 0.1° |
| CAF | CAB | OAM | CAD | 176.5° | 179.8° |
| CAF | CAB | OAM | CAA | 176.1° | 180.0° |
| CAF | CAB | CAD | CAC | 175.7° | 180.0° |
| CAF | CAB | CAD | HAD | 4.3° | 0.1° |
| OAM | CAB | CAD | CAC | 0.4° | 0.3° |
| OAM | CAB | CAD | HAD | 179.6° | 179.7° |
| CAB | OAM | CAA | CAC | 0.4° | 0.1° |
| CAB | OAM | CAA | CAE | 177.8° | 180.0° |
| CAD | CAB | OAM | CAA | 0.4° | 0.2° |
| CAB | CAD | CAC | HAD | 180.0° | 180.0° |
| CAB | CAD | CAC | CAA | 0.1° | 0.2° |
| CAB | CAD | CAC | HAC | 179.8° | 180.0° |
| OAM | CAA | CAC | CAD | 0.2° | 0.0° |
| OAM | CAA | CAC | CAE | 178.1° | 179.9° |
| OAM | CAA | CAC | HAC | 179.9° | 179.8° |
| OAM | CAA | CAE | OAO | 3.5° | 179.9° |
| OAM | CAA | CAE | OAN | 176.2° | 0.0° |
| CAD | CAC | CAA | HAC | 180.0° | 179.8° |
| CAD | CAC | CAA | CAE | 177.9° | 179.8° |
| HAD | CAD | CAC | CAA | 179.9° | 179.8° |
| HAD | CAD | CAC | HAC | 0.2° | 0.0° |
| CAC | CAA | CAE | OAO | 178.7° | 0.2° |
| CAC | CAA | CAE | OAN | 1.6° | 179.8° |
| HAC | CAC | CAA | CAE | 2.0° | 0.1° |
| CAA | CAE | OAO | OAN | 179.7° | 180.0° |
| CAA | CAE | OAN | HOAN | 179.7° | 179.9° |
| OAO | CAE | OAN | HOAN | 0.0° | 0.1° |
