BBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBA | doub | 1.38Å | 1.37Å | Aromatic |
| CBA | CAX | sing | 1.38Å | 1.38Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.38Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.38Å | Aromatic |
| CAV | CAU | sing | 1.51Å | 1.41Å | |
| CAU | NAN | sing | 1.47Å | 1.48Å | |
| NAN | CAO | sing | 1.38Å | 1.37Å | |
| NAN | CAM | sing | 1.35Å | 1.34Å | |
| CAO | NAP | sing | 1.38Å | 1.35Å | |
| CAO | CAF | doub | 1.37Å | 1.41Å | |
| CAM | OAL | doub | 1.22Å | 1.22Å | |
| CAM | NAD | sing | 1.35Å | 1.41Å | |
| NAD | CAE | sing | 1.35Å | 1.40Å | |
| CAE | OAA | doub | 1.22Å | 1.23Å | |
| CAE | CAF | sing | 1.41Å | 1.41Å | |
| CAF | NAG | sing | 1.41Å | 1.35Å | |
| NAG | CAB | sing | 1.46Å | 1.47Å | |
| NAG | SAH | sing | 1.66Å | 1.54Å | |
| SAH | OAC | doub | 1.42Å | 1.53Å | |
| SAH | OAQ | doub | 1.42Å | 1.54Å | |
| SAH | CAI | sing | 1.76Å | 1.78Å | |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAT | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.38Å | Aromatic |
| CAS | CAR | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAL | sing | 1.51Å | 1.42Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CBA | HBA | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAU | HAU1 | sing | 1.09Å | 1.10Å | |
| CAU | HAU2 | sing | 1.09Å | 1.10Å | |
| NAP | HAP1 | sing | 0.97Å | 1.00Å | |
| NAP | HAP2 | sing | 0.97Å | 1.00Å | |
| NAD | HAD | sing | 0.97Å | 1.00Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | CAY | CAV | 122.1° | 120.0° |
| CAY | CAZ | CBA | 120.0° | 120.0° |
| CAZ | CAY | HAY | 119.0° | 120.0° |
| CAY | CAZ | HAZ | 120.0° | 120.0° |
| CAY | CAV | CAW | 117.0° | 120.0° |
| CAY | CAV | CAU | 122.3° | 120.0° |
| CAV | CAY | HAY | 119.0° | 120.0° |
| CAZ | CBA | CAX | 118.9° | 120.0° |
| CBA | CAZ | HAZ | 120.0° | 120.0° |
| CAZ | CBA | HBA | 120.6° | 120.1° |
| CBA | CAX | CAW | 120.9° | 120.1° |
| CAX | CBA | HBA | 120.5° | 120.0° |
| CBA | CAX | HAX | 119.5° | 120.0° |
| CAX | CAW | CAV | 121.1° | 120.0° |
| CAW | CAX | HAX | 119.5° | 119.9° |
| CAX | CAW | HAW | 119.4° | 120.1° |
| CAW | CAV | CAU | 120.7° | 120.0° |
| CAV | CAW | HAW | 119.4° | 120.0° |
| CAV | CAU | NAN | 109.1° | 109.5° |
| CAV | CAU | HAU1 | 109.5° | 109.5° |
| CAV | CAU | HAU2 | 109.5° | 109.5° |
| CAU | NAN | CAO | 121.2° | 119.8° |
| CAU | NAN | CAM | 119.5° | 119.8° |
| NAN | CAU | HAU1 | 109.5° | 109.4° |
| NAN | CAU | HAU2 | 109.6° | 109.5° |
| CAO | NAN | CAM | 119.3° | 120.4° |
| NAN | CAO | NAP | 122.5° | 120.3° |
| NAN | CAO | CAF | 120.3° | 119.4° |
| NAN | CAM | OAL | 118.5° | 119.5° |
| NAN | CAM | NAD | 122.9° | 121.0° |
| NAP | CAO | CAF | 117.2° | 120.3° |
| CAO | NAP | HAP1 | 109.5° | 120.0° |
| CAO | NAP | HAP2 | 109.5° | 120.0° |
| CAO | CAF | CAE | 120.5° | 119.0° |
| CAO | CAF | NAG | 121.1° | 120.5° |
| OAL | CAM | NAD | 118.5° | 119.5° |
| CAM | NAD | CAE | 118.7° | 120.7° |
| CAM | NAD | HAD | 120.7° | 119.7° |
| NAD | CAE | OAA | 119.6° | 120.3° |
| NAD | CAE | CAF | 118.1° | 119.5° |
| CAE | NAD | HAD | 120.6° | 119.7° |
| OAA | CAE | CAF | 122.3° | 120.2° |
| CAE | CAF | NAG | 117.8° | 120.5° |
| CAF | NAG | CAB | 114.8° | 120.0° |
| CAF | NAG | SAH | 126.2° | 120.0° |
| CAB | NAG | SAH | 118.5° | 120.0° |
| NAG | CAB | HAB1 | 109.5° | 109.5° |
| NAG | CAB | HAB2 | 109.5° | 109.5° |
| NAG | CAB | HAB3 | 109.5° | 109.4° |
| NAG | SAH | OAC | 110.7° | 106.4° |
| NAG | SAH | OAQ | 106.9° | 106.4° |
| NAG | SAH | CAI | 106.1° | 107.2° |
| OAC | SAH | OAQ | 110.5° | 123.1° |
| OAC | SAH | CAI | 114.8° | 106.4° |
| OAQ | SAH | CAI | 107.4° | 106.4° |
| SAH | CAI | CAJ | 117.8° | 120.0° |
| SAH | CAI | CAR | 121.4° | 120.0° |
| CAJ | CAI | CAR | 120.7° | 120.0° |
| CAI | CAJ | CAK | 119.6° | 120.0° |
| CAI | CAJ | HAJ | 120.2° | 119.9° |
| CAI | CAR | CAS | 119.4° | 120.0° |
| CAI | CAR | HAR | 120.3° | 120.0° |
| CAJ | CAK | CAT | 119.7° | 120.0° |
| CAK | CAJ | HAJ | 120.2° | 120.1° |
| CAJ | CAK | HAK | 120.1° | 120.0° |
| CAK | CAT | CAS | 121.4° | 120.0° |
| CAT | CAK | HAK | 120.2° | 120.0° |
| CAK | CAT | HAT | 119.3° | 120.0° |
| CAT | CAS | CAR | 119.1° | 120.0° |
| CAT | CAS | CAL | 118.1° | 120.0° |
| CAS | CAT | HAT | 119.3° | 120.0° |
| CAR | CAS | CAL | 122.8° | 120.0° |
| CAS | CAR | HAR | 120.3° | 120.0° |
| CAS | CAL | HAL1 | 109.5° | 109.5° |
| CAS | CAL | HAL2 | 109.5° | 109.5° |
| CAS | CAL | HAL3 | 109.5° | 109.5° |
| HAU1 | CAU | HAU2 | 109.5° | 109.5° |
| HAP1 | NAP | HAP2 | 109.5° | 120.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.4° | 109.4° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAL1 | CAL | HAL2 | 109.5° | 109.5° |
| HAL1 | CAL | HAL3 | 109.4° | 109.5° |
| HAL2 | CAL | HAL3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | CAY | CAV | HAY | 180.0° | 179.7° |
| CAY | CAZ | CBA | HAZ | 180.0° | 180.0° |
| CAY | CAZ | CBA | CAX | 0.2° | 0.0° |
| CAZ | CAY | CAV | CAW | 1.3° | 0.1° |
| CAZ | CAY | CAV | CAU | 179.7° | 180.0° |
| CAY | CAZ | CBA | HBA | 179.8° | 180.0° |
| CAV | CAY | CAZ | CBA | 0.7° | 0.0° |
| CAY | CAV | CAW | CAX | 1.3° | 0.1° |
| CAY | CAV | CAW | CAU | 178.5° | 179.9° |
| CAY | CAV | CAU | NAN | 65.4° | 90.0° |
| CAV | CAY | CAZ | HAZ | 179.3° | 180.0° |
| CAY | CAV | CAW | HAW | 178.7° | 180.0° |
| CAY | CAV | CAU | HAU1 | 174.7° | 150.0° |
| CAY | CAV | CAU | HAU2 | 54.6° | 30.0° |
| CAZ | CBA | CAX | HBA | 180.0° | 180.0° |
| CAZ | CBA | CAX | CAW | 0.2° | 0.0° |
| CBA | CAZ | CAY | HAY | 179.3° | 179.7° |
| CAZ | CBA | CAX | HAX | 179.8° | 180.0° |
| CBA | CAX | CAW | HAX | 180.0° | 180.0° |
| CBA | CAX | CAW | CAV | 0.8° | 0.1° |
| CAX | CBA | CAZ | HAZ | 179.8° | 180.0° |
| CBA | CAX | CAW | HAW | 179.3° | 179.9° |
| CAX | CAW | CAV | HAW | 180.0° | 179.8° |
| CAX | CAW | CAV | CAU | 179.7° | 180.0° |
| CAW | CAX | CBA | HBA | 179.8° | 180.0° |
| CAW | CAV | CAU | NAN | 116.3° | 90.1° |
| CAW | CAV | CAY | HAY | 178.7° | 179.7° |
| CAV | CAW | CAX | HAX | 179.3° | 179.9° |
| CAW | CAV | CAU | HAU1 | 3.7° | 29.9° |
| CAW | CAV | CAU | HAU2 | 123.8° | 149.9° |
| CAV | CAU | NAN | HAU1 | 119.9° | 120.0° |
| CAV | CAU | NAN | HAU2 | 119.9° | 120.0° |
| CAV | CAU | NAN | CAO | 99.2° | 90.0° |
| CAV | CAU | NAN | CAM | 83.4° | 90.3° |
| CAU | CAV | CAY | HAY | 0.3° | 0.2° |
| CAU | CAV | CAW | HAW | 0.3° | 0.1° |
| CAV | CAU | HAU1 | HAU2 | 120.2° | 120.0° |
| CAU | NAN | CAO | CAM | 177.4° | 179.7° |
| CAU | NAN | CAO | NAP | 0.8° | 0.0° |
| CAU | NAN | CAO | CAF | 178.6° | 180.0° |
| CAU | NAN | CAM | OAL | 1.6° | 0.0° |
| CAU | NAN | CAM | NAD | 179.7° | 180.0° |
| NAN | CAU | HAU1 | HAU2 | 120.2° | 120.0° |
| NAN | CAO | NAP | CAF | 177.9° | 180.0° |
| CAO | NAN | CAM | OAL | 179.0° | 179.7° |
| CAO | NAN | CAM | NAD | 2.9° | 0.3° |
| NAN | CAO | CAF | CAE | 4.1° | 0.0° |
| NAN | CAO | CAF | NAG | 175.2° | 180.0° |
| CAO | NAN | CAU | HAU1 | 20.7° | 30.0° |
| CAO | NAN | CAU | HAU2 | 140.8° | 150.0° |
| NAN | CAO | NAP | HAP1 | 180.0° | 6.1° |
| NAN | CAO | NAP | HAP2 | 60.0° | 173.9° |
| CAM | NAN | CAO | NAP | 178.2° | 179.7° |
| CAM | NAN | CAO | CAF | 4.0° | 0.3° |
| NAN | CAM | OAL | NAD | 178.2° | 180.0° |
| NAN | CAM | NAD | CAE | 1.8° | 0.0° |
| CAM | NAN | CAU | HAU1 | 156.7° | 149.7° |
| CAM | NAN | CAU | HAU2 | 36.6° | 29.8° |
| NAN | CAM | NAD | HAD | 178.2° | 179.9° |
| NAP | CAO | CAF | CAE | 178.0° | 180.0° |
| NAP | CAO | CAF | NAG | 6.9° | 0.0° |
| CAO | NAP | HAP1 | HAP2 | 120.0° | 180.0° |
| CAO | CAF | CAE | NAD | 3.0° | 0.3° |
| CAO | CAF | CAE | OAA | 178.4° | 180.0° |
| CAO | CAF | CAE | NAG | 171.4° | 180.0° |
| CAO | CAF | NAG | CAB | 95.2° | 48.4° |
| CAO | CAF | NAG | SAH | 93.5° | 131.6° |
| CAF | CAO | NAP | HAP1 | 2.2° | 173.9° |
| CAF | CAO | NAP | HAP2 | 117.9° | 6.1° |
| OAL | CAM | NAD | CAE | 179.9° | 180.0° |
| OAL | CAM | NAD | HAD | 0.1° | 0.1° |
| CAM | NAD | CAE | HAD | 180.0° | 179.9° |
| CAM | NAD | CAE | OAA | 179.6° | 180.0° |
| CAM | NAD | CAE | CAF | 1.8° | 0.3° |
| NAD | CAE | OAA | CAF | 178.6° | 179.8° |
| NAD | CAE | CAF | NAG | 174.3° | 179.7° |
| OAA | CAE | CAF | NAG | 7.1° | 0.0° |
| OAA | CAE | NAD | HAD | 0.4° | 0.0° |
| CAE | CAF | NAG | CAB | 76.1° | 131.6° |
| CAE | CAF | NAG | SAH | 95.2° | 48.4° |
| CAF | CAE | NAD | HAD | 178.3° | 179.8° |
| CAF | NAG | CAB | SAH | 172.0° | 180.0° |
| CAF | NAG | SAH | OAC | 64.7° | 3.3° |
| CAF | NAG | SAH | OAQ | 174.9° | 136.2° |
| CAF | NAG | SAH | CAI | 60.5° | 110.2° |
| CAF | NAG | CAB | HAB1 | 180.0° | 121.9° |
| CAF | NAG | CAB | HAB2 | 60.0° | 118.1° |
| CAF | NAG | CAB | HAB3 | 60.0° | 2.0° |
| CAB | NAG | SAH | OAC | 124.3° | 176.7° |
| CAB | NAG | SAH | OAQ | 3.9° | 43.8° |
| CAB | NAG | SAH | CAI | 110.5° | 69.8° |
| NAG | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| NAG | CAB | HAB1 | HAB3 | 120.0° | 119.9° |
| NAG | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| NAG | SAH | OAC | OAQ | 118.3° | 123.0° |
| NAG | SAH | OAC | CAI | 120.1° | 114.1° |
| NAG | SAH | OAQ | CAI | 113.5° | 114.1° |
| NAG | SAH | CAI | CAJ | 77.7° | 90.0° |
| NAG | SAH | CAI | CAR | 100.4° | 90.3° |
| SAH | NAG | CAB | HAB1 | 8.0° | 58.1° |
| SAH | NAG | CAB | HAB2 | 128.0° | 61.9° |
| SAH | NAG | CAB | HAB3 | 112.0° | 178.0° |
| OAC | SAH | OAQ | CAI | 125.9° | 122.9° |
| OAC | SAH | CAI | CAJ | 44.9° | 156.4° |
| OAC | SAH | CAI | CAR | 137.0° | 23.3° |
| OAQ | SAH | CAI | CAJ | 168.2° | 23.6° |
| OAQ | SAH | CAI | CAR | 13.7° | 156.2° |
| SAH | CAI | CAJ | CAR | 178.1° | 179.7° |
| SAH | CAI | CAJ | CAK | 179.1° | 180.0° |
| SAH | CAI | CAR | CAS | 179.4° | 179.8° |
| SAH | CAI | CAJ | HAJ | 0.9° | 0.0° |
| SAH | CAI | CAR | HAR | 0.7° | 0.0° |
| CAI | CAJ | CAK | HAJ | 180.0° | 179.9° |
| CAI | CAJ | CAK | CAT | 0.2° | 0.1° |
| CAJ | CAI | CAR | CAS | 1.3° | 0.5° |
| CAJ | CAI | CAR | HAR | 178.7° | 179.7° |
| CAI | CAJ | CAK | HAK | 179.8° | 179.9° |
| CAR | CAI | CAJ | CAK | 1.0° | 0.3° |
| CAI | CAR | CAS | CAT | 0.9° | 0.4° |
| CAI | CAR | CAS | HAR | 180.0° | 179.9° |
| CAI | CAR | CAS | CAL | 179.4° | 179.7° |
| CAR | CAI | CAJ | HAJ | 179.0° | 179.8° |
| CAJ | CAK | CAT | HAK | 180.0° | 180.0° |
| CAJ | CAK | CAT | CAS | 0.1° | 0.0° |
| CAJ | CAK | CAT | HAT | 179.9° | 179.9° |
| CAK | CAT | CAS | HAT | 180.0° | 179.9° |
| CAK | CAT | CAS | CAR | 0.2° | 0.2° |
| CAK | CAT | CAS | CAL | 179.9° | 179.9° |
| CAT | CAK | CAJ | HAJ | 179.8° | 180.0° |
| CAT | CAS | CAR | CAL | 179.7° | 179.9° |
| CAT | CAS | CAR | HAR | 179.1° | 179.7° |
| CAS | CAT | CAK | HAK | 179.8° | 180.0° |
| CAT | CAS | CAL | HAL1 | 90.1° | 90.0° |
| CAT | CAS | CAL | HAL2 | 149.9° | 150.0° |
| CAT | CAS | CAL | HAL3 | 29.9° | 30.0° |
| CAR | CAS | CAT | HAT | 179.8° | 179.9° |
| CAR | CAS | CAL | HAL1 | 90.2° | 89.9° |
| CAR | CAS | CAL | HAL2 | 29.8° | 30.1° |
| CAR | CAS | CAL | HAL3 | 149.8° | 150.1° |
| CAL | CAS | CAR | HAR | 0.6° | 0.2° |
| CAL | CAS | CAT | HAT | 0.1° | 0.0° |
| CAS | CAL | HAL1 | HAL2 | 120.0° | 120.0° |
| CAS | CAL | HAL1 | HAL3 | 120.0° | 120.0° |
| CAS | CAL | HAL2 | HAL3 | 120.0° | 120.0° |
| HAY | CAY | CAZ | HAZ | 0.7° | 0.3° |
| HAZ | CAZ | CBA | HBA | 0.2° | 0.0° |
| HBA | CBA | CAX | HAX | 0.2° | 0.0° |
| HAX | CAX | CAW | HAW | 0.7° | 0.1° |
| HAB1 | CAB | HAB2 | HAB3 | 119.9° | 120.0° |
| HAJ | CAJ | CAK | HAK | 0.2° | 0.0° |
| HAK | CAK | CAT | HAT | 0.2° | 0.0° |
| HAL1 | CAL | HAL2 | HAL3 | 120.0° | 120.0° |
