4B0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAF | sing | 1.43Å | 1.46Å | |
| BRAB | CAK | sing | 1.89Å | 1.90Å | |
| BRAC | CAL | sing | 1.89Å | 1.92Å | |
| BRAD | CAM | sing | 1.89Å | 1.92Å | |
| BRAE | CAN | sing | 1.89Å | 1.89Å | |
| CAF | CAG | sing | 1.53Å | 1.55Å | |
| CAG | CAH | sing | 1.53Å | 1.55Å | |
| CAH | NAQ | sing | 1.46Å | 1.50Å | |
| NAI | NAJ | doub | 1.29Å | 1.24Å | Aromatic |
| NAI | CAO | sing | 1.35Å | 1.33Å | Aromatic |
| NAJ | NAQ | sing | 1.40Å | 1.24Å | Aromatic |
| CAK | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAM | sing | 1.37Å | 1.40Å | Aromatic |
| CAL | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAM | CAO | doub | 1.40Å | 1.40Å | Aromatic |
| CAN | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.41Å | 1.39Å | Aromatic |
| CAP | NAQ | sing | 1.37Å | 1.33Å | Aromatic |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAF | CAG | 111.5° | 109.5° |
| CAF | OAA | HOAA | 109.5° | 114.0° |
| OAA | CAF | HAF | 108.8° | 109.5° |
| OAA | CAF | HAFA | 108.8° | 109.5° |
| BRAB | CAK | CAL | 117.8° | 119.7° |
| BRAB | CAK | CAM | 120.9° | 119.6° |
| BRAC | CAL | CAK | 119.2° | 119.8° |
| BRAC | CAL | CAN | 121.7° | 119.8° |
| BRAD | CAM | CAK | 120.8° | 120.0° |
| BRAD | CAM | CAO | 120.9° | 120.0° |
| BRAE | CAN | CAL | 120.6° | 120.2° |
| BRAE | CAN | CAP | 119.0° | 120.2° |
| CAF | CAG | CAH | 113.4° | 109.5° |
| CAG | CAF | HAF | 108.8° | 109.5° |
| CAG | CAF | HAFA | 108.8° | 109.4° |
| CAF | CAG | HAG | 108.2° | 109.5° |
| CAF | CAG | HAGA | 108.2° | 109.5° |
| CAG | CAH | NAQ | 116.1° | 109.5° |
| CAH | CAG | HAG | 108.2° | 109.5° |
| CAH | CAG | HAGA | 108.2° | 109.5° |
| CAG | CAH | HAH | 107.3° | 109.5° |
| CAG | CAH | HAHA | 107.3° | 109.4° |
| CAH | NAQ | NAJ | 122.2° | 126.8° |
| CAH | NAQ | CAP | 128.7° | 126.8° |
| NAQ | CAH | HAH | 107.3° | 109.5° |
| NAQ | CAH | HAHA | 107.3° | 109.5° |
| NAJ | NAI | CAO | 108.9° | 110.3° |
| NAI | NAJ | NAQ | 112.7° | 109.4° |
| NAI | CAO | CAM | 134.1° | 133.1° |
| NAI | CAO | CAP | 104.9° | 107.6° |
| NAJ | NAQ | CAP | 109.1° | 106.5° |
| CAL | CAK | CAM | 121.3° | 120.7° |
| CAK | CAL | CAN | 119.0° | 120.5° |
| CAK | CAM | CAO | 118.3° | 120.0° |
| CAL | CAN | CAP | 120.4° | 119.7° |
| CAM | CAO | CAP | 121.0° | 119.3° |
| CAN | CAP | CAO | 119.9° | 119.9° |
| CAN | CAP | NAQ | 135.6° | 134.0° |
| CAO | CAP | NAQ | 104.4° | 106.1° |
| HAF | CAF | HAFA | 110.1° | 109.5° |
| HAG | CAG | HAGA | 110.7° | 109.4° |
| HAH | CAH | HAHA | 111.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAF | CAG | HAF | 120.0° | 120.0° |
| OAA | CAF | CAG | HAFA | 120.0° | 120.0° |
| OAA | CAF | CAG | CAH | 152.4° | 180.0° |
| OAA | CAF | HAF | HAFA | 119.2° | 120.0° |
| OAA | CAF | CAG | HAG | 32.4° | 59.9° |
| OAA | CAF | CAG | HAGA | 87.6° | 60.0° |
| BRAB | CAK | CAL | BRAC | 0.4° | 0.0° |
| BRAB | CAK | CAM | BRAD | 0.3° | 0.0° |
| BRAB | CAK | CAL | CAM | 179.7° | 179.9° |
| BRAB | CAK | CAL | CAN | 180.0° | 180.0° |
| BRAB | CAK | CAM | CAO | 179.8° | 180.0° |
| BRAC | CAL | CAN | BRAE | 0.4° | 0.1° |
| BRAC | CAL | CAK | CAN | 179.7° | 179.9° |
| BRAC | CAL | CAK | CAM | 179.9° | 179.9° |
| BRAC | CAL | CAN | CAP | 179.9° | 180.0° |
| BRAD | CAM | CAO | NAI | 0.1° | 0.1° |
| BRAD | CAM | CAK | CAL | 180.0° | 179.9° |
| BRAD | CAM | CAK | CAO | 179.9° | 180.0° |
| BRAD | CAM | CAO | CAP | 179.8° | 180.0° |
| BRAE | CAN | CAL | CAK | 179.9° | 179.9° |
| BRAE | CAN | CAL | CAP | 179.7° | 179.9° |
| BRAE | CAN | CAP | CAO | 179.8° | 180.0° |
| BRAE | CAN | CAP | NAQ | 0.8° | 0.0° |
| CAF | CAG | CAH | HAG | 120.0° | 120.1° |
| CAF | CAG | CAH | HAGA | 120.0° | 120.0° |
| CAF | CAG | CAH | NAQ | 162.4° | 180.0° |
| CAG | CAF | OAA | HOAA | 180.0° | 180.0° |
| CAG | CAF | HAF | HAFA | 119.2° | 120.0° |
| CAF | CAG | HAG | HAGA | 118.4° | 120.0° |
| CAF | CAG | CAH | HAH | 77.6° | 59.9° |
| CAF | CAG | CAH | HAHA | 42.5° | 60.0° |
| CAG | CAH | NAQ | HAH | 120.0° | 120.0° |
| CAG | CAH | NAQ | HAHA | 120.0° | 120.0° |
| CAG | CAH | NAQ | NAJ | 135.1° | 90.1° |
| CAG | CAH | NAQ | CAP | 47.5° | 90.0° |
| CAH | CAG | CAF | HAF | 87.6° | 60.0° |
| CAH | CAG | CAF | HAFA | 32.4° | 60.1° |
| CAH | CAG | HAG | HAGA | 118.4° | 120.0° |
| CAG | CAH | HAH | HAHA | 117.3° | 119.9° |
| CAH | NAQ | NAJ | NAI | 178.8° | 180.0° |
| CAH | NAQ | NAJ | CAP | 177.8° | 179.9° |
| CAH | NAQ | CAP | CAN | 2.0° | 0.1° |
| CAH | NAQ | CAP | CAO | 178.5° | 179.9° |
| NAQ | CAH | CAG | HAG | 42.4° | 60.0° |
| NAQ | CAH | CAG | HAGA | 77.5° | 60.0° |
| NAQ | CAH | HAH | HAHA | 117.3° | 120.0° |
| NAJ | NAI | CAO | CAM | 180.0° | 179.9° |
| NAJ | NAI | CAO | CAP | 0.1° | 0.1° |
| NAI | NAJ | NAQ | CAP | 1.0° | 0.0° |
| CAO | NAI | NAJ | NAQ | 0.6° | 0.1° |
| NAI | CAO | CAM | CAK | 180.0° | 179.9° |
| NAI | CAO | CAM | CAP | 179.9° | 179.8° |
| NAI | CAO | CAP | CAN | 180.0° | 180.0° |
| NAI | CAO | CAP | NAQ | 0.5° | 0.0° |
| NAJ | NAQ | CAP | CAN | 179.7° | 180.0° |
| NAJ | NAQ | CAP | CAO | 0.8° | 0.0° |
| NAJ | NAQ | CAH | HAH | 15.1° | 30.0° |
| NAJ | NAQ | CAH | HAHA | 104.9° | 150.0° |
| CAL | CAK | CAM | CAO | 0.2° | 0.1° |
| CAK | CAL | CAN | CAP | 0.2° | 0.0° |
| CAM | CAK | CAL | CAN | 0.3° | 0.1° |
| CAK | CAM | CAO | CAP | 0.0° | 0.0° |
| CAL | CAN | CAP | CAO | 0.1° | 0.1° |
| CAL | CAN | CAP | NAQ | 179.5° | 180.0° |
| CAM | CAO | CAP | CAN | 0.1° | 0.1° |
| CAM | CAO | CAP | NAQ | 179.5° | 179.9° |
| CAN | CAP | CAO | NAQ | 179.6° | 180.0° |
| CAP | NAQ | CAH | HAH | 167.5° | 149.9° |
| CAP | NAQ | CAH | HAHA | 72.5° | 29.9° |
| HOAA | OAA | CAF | HAF | 60.0° | 60.0° |
| HOAA | OAA | CAF | HAFA | 60.0° | 60.1° |
| HAF | CAF | CAG | HAG | 152.4° | 180.0° |
| HAF | CAF | CAG | HAGA | 32.4° | 60.0° |
| HAFA | CAF | CAG | HAG | 87.6° | 60.0° |
| HAFA | CAF | CAG | HAGA | 152.4° | 179.9° |
| HAG | CAG | CAH | HAH | 162.4° | 180.0° |
| HAG | CAG | CAH | HAHA | 77.6° | 60.0° |
| HAGA | CAG | CAH | HAH | 42.5° | 60.1° |
| HAGA | CAG | CAH | HAHA | 162.5° | 180.0° |
