B1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAP | sing | 1.36Å | 1.36Å | |
| OAA | HOAA | sing | 0.97Å | 0.95Å | |
| CAR | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CLAE | sing | 1.74Å | 1.73Å | |
| CAL | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAI | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CLAC | sing | 1.74Å | 1.73Å | |
| CAR | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| SAK | CAR | sing | 1.76Å | 1.75Å | |
| SAK | CAS | sing | 1.76Å | 1.75Å | |
| CAJ | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CLAD | CAM | sing | 1.74Å | 1.73Å | |
| CAM | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAQ | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CLAF | sing | 1.74Å | 1.74Å | |
| CAQ | OAB | sing | 1.36Å | 1.36Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | OAA | HOAA | 109.5° | 114.0° |
| OAA | CAP | CAR | 120.0° | 120.1° |
| OAA | CAP | CAN | 120.0° | 120.1° |
| CAR | CAP | CAN | 120.0° | 119.9° |
| CAP | CAR | CAI | 119.8° | 119.8° |
| CAP | CAR | SAK | 120.5° | 120.1° |
| CAP | CAN | CAG | 120.3° | 120.0° |
| CAP | CAN | CLAE | 120.0° | 120.0° |
| CAG | CAN | CLAE | 119.6° | 120.0° |
| CAN | CAG | CAL | 119.6° | 120.1° |
| CAN | CAG | HAG | 120.2° | 119.9° |
| CAL | CAG | HAG | 120.2° | 119.9° |
| CAG | CAL | CAI | 120.1° | 120.2° |
| CAG | CAL | CLAC | 120.0° | 119.9° |
| CAI | CAL | CLAC | 119.9° | 119.9° |
| CAL | CAI | CAR | 120.1° | 120.0° |
| CAL | CAI | HAI | 119.9° | 120.0° |
| CAR | CAI | HAI | 119.9° | 120.0° |
| CAI | CAR | SAK | 119.6° | 120.1° |
| CAR | SAK | CAS | 100.2° | 103.0° |
| SAK | CAS | CAJ | 119.2° | 120.1° |
| SAK | CAS | CAQ | 120.9° | 120.1° |
| CAJ | CAS | CAQ | 119.9° | 119.8° |
| CAS | CAJ | CAM | 120.1° | 120.0° |
| CAS | CAJ | HAJ | 119.9° | 120.0° |
| CAS | CAQ | CAO | 119.9° | 119.8° |
| CAS | CAQ | OAB | 120.2° | 120.1° |
| CAM | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAM | CLAD | 120.2° | 119.9° |
| CAJ | CAM | CAH | 119.9° | 120.2° |
| CLAD | CAM | CAH | 119.9° | 119.9° |
| CAM | CAH | CAO | 119.9° | 120.2° |
| CAM | CAH | HAH | 120.0° | 119.9° |
| CAO | CAH | HAH | 120.0° | 119.9° |
| CAH | CAO | CAQ | 120.2° | 120.0° |
| CAH | CAO | CLAF | 120.0° | 120.0° |
| CAQ | CAO | CLAF | 119.8° | 120.0° |
| CAO | CAQ | OAB | 119.9° | 120.1° |
| CAQ | OAB | HOAB | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAP | CAR | CAN | 178.4° | 179.8° |
| OAA | CAP | CAN | CAG | 177.9° | 179.9° |
| OAA | CAP | CAN | CLAE | 4.6° | 0.1° |
| OAA | CAP | CAR | CAI | 177.6° | 179.8° |
| OAA | CAP | CAR | SAK | 5.4° | 0.0° |
| HOAA | OAA | CAP | CAR | 18.4° | 90.3° |
| HOAA | OAA | CAP | CAN | 160.0° | 89.9° |
| CAR | CAP | CAN | CAG | 0.5° | 0.2° |
| CAR | CAP | CAN | CLAE | 177.0° | 179.7° |
| CAP | CAR | CAI | CAL | 0.6° | 0.5° |
| CAP | CAR | CAI | SAK | 177.1° | 179.8° |
| CAP | CAR | CAI | HAI | 179.4° | 179.8° |
| CAP | CAR | SAK | CAS | 77.1° | 76.4° |
| CAP | CAN | CAG | CLAE | 177.5° | 179.9° |
| CAP | CAN | CAG | CAL | 0.0° | 0.1° |
| CAP | CAN | CAG | HAG | 180.0° | 180.0° |
| CAN | CAP | CAR | CAI | 0.8° | 0.4° |
| CAN | CAP | CAR | SAK | 176.3° | 179.7° |
| CAN | CAG | CAL | HAG | 180.0° | 179.9° |
| CAN | CAG | CAL | CAI | 0.3° | 0.1° |
| CAN | CAG | CAL | CLAC | 178.5° | 180.0° |
| CLAE | CAN | CAG | CAL | 177.6° | 180.0° |
| CLAE | CAN | CAG | HAG | 2.4° | 0.1° |
| CAG | CAL | CAI | CLAC | 178.2° | 180.0° |
| CAG | CAL | CAI | CAR | 0.0° | 0.2° |
| CAG | CAL | CAI | HAI | 180.0° | 179.9° |
| HAG | CAG | CAL | CAI | 179.7° | 180.0° |
| HAG | CAG | CAL | CLAC | 1.5° | 0.1° |
| CAL | CAI | CAR | HAI | 180.0° | 179.7° |
| CAL | CAI | CAR | SAK | 176.5° | 179.7° |
| CLAC | CAL | CAI | CAR | 178.2° | 179.8° |
| CLAC | CAL | CAI | HAI | 1.8° | 0.0° |
| CAI | CAR | SAK | CAS | 100.0° | 103.8° |
| HAI | CAI | CAR | SAK | 3.5° | 0.0° |
| CAR | SAK | CAS | CAJ | 98.3° | 5.7° |
| CAR | SAK | CAS | CAQ | 80.9° | 174.1° |
| SAK | CAS | CAJ | CAQ | 179.3° | 179.7° |
| SAK | CAS | CAJ | CAM | 179.2° | 180.0° |
| SAK | CAS | CAJ | HAJ | 0.8° | 0.1° |
| SAK | CAS | CAQ | CAO | 179.3° | 179.7° |
| SAK | CAS | CAQ | OAB | 0.4° | 0.1° |
| CAS | CAJ | CAM | HAJ | 180.0° | 179.9° |
| CAS | CAJ | CAM | CLAD | 178.8° | 180.0° |
| CAS | CAJ | CAM | CAH | 0.1° | 0.0° |
| CAJ | CAS | CAQ | CAO | 0.0° | 0.6° |
| CAJ | CAS | CAQ | OAB | 179.6° | 179.7° |
| CAQ | CAS | CAJ | CAM | 0.1° | 0.3° |
| CAQ | CAS | CAJ | HAJ | 179.9° | 179.8° |
| CAS | CAQ | CAO | CAH | 0.1° | 0.6° |
| CAS | CAQ | CAO | OAB | 179.6° | 179.8° |
| CAS | CAQ | CAO | CLAF | 179.8° | 179.7° |
| CAS | CAQ | OAB | HOAB | 109.1° | 90.0° |
| CAJ | CAM | CLAD | CAH | 178.9° | 180.0° |
| CAJ | CAM | CAH | CAO | 0.0° | 0.0° |
| CAJ | CAM | CAH | HAH | 180.0° | 180.0° |
| HAJ | CAJ | CAM | CLAD | 1.2° | 0.0° |
| HAJ | CAJ | CAM | CAH | 179.9° | 179.9° |
| CLAD | CAM | CAH | CAO | 178.9° | 180.0° |
| CLAD | CAM | CAH | HAH | 1.1° | 0.0° |
| CAM | CAH | CAO | HAH | 180.0° | 180.0° |
| CAM | CAH | CAO | CAQ | 0.1° | 0.3° |
| CAM | CAH | CAO | CLAF | 179.8° | 180.0° |
| CAH | CAO | CAQ | CLAF | 179.9° | 179.7° |
| CAH | CAO | CAQ | OAB | 179.5° | 179.7° |
| HAH | CAH | CAO | CAQ | 179.9° | 179.7° |
| HAH | CAH | CAO | CLAF | 0.2° | 0.0° |
| CAO | CAQ | OAB | HOAB | 70.5° | 89.8° |
| CLAF | CAO | CAQ | OAB | 0.6° | 0.1° |
