BRK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | OAP | sing | 1.43Å | 1.44Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| OAP | CAU | sing | 1.36Å | 1.39Å | |
| CAU | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAU | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAL | CAW | doub | 1.40Å | 1.40Å | Aromatic |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAI | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAK | CAW | sing | 1.40Å | 1.40Å | Aromatic |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAW | CAR | sing | 1.48Å | 1.52Å | |
| CAR | OAD | doub | 1.22Å | 1.24Å | |
| CAR | CAY | sing | 1.41Å | 1.50Å | |
| CAY | SAQ | sing | 1.79Å | 1.71Å | Aromatic |
| CAY | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| SAQ | CAX | sing | 1.79Å | 1.75Å | Aromatic |
| CAV | NAC | sing | 1.38Å | 1.34Å | |
| CAV | NAM | sing | 1.34Å | 1.35Å | Aromatic |
| NAC | HAC1 | sing | 0.97Å | 1.00Å | |
| NAC | HAC2 | sing | 0.97Å | 1.00Å | |
| NAM | CAX | sing | 1.38Å | 1.36Å | Aromatic |
| NAM | HAM | sing | 0.97Å | 1.00Å | |
| CAX | NAN | doub | 1.32Å | 1.30Å | |
| NAN | CAS | sing | 1.37Å | 1.36Å | |
| CAS | CAE | doub | 1.40Å | 1.40Å | Aromatic |
| CAS | CAF | sing | 1.40Å | 1.38Å | Aromatic |
| CAE | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAG | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAT | OAO | sing | 1.36Å | 1.38Å | |
| CAT | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| OAO | CAA | sing | 1.43Å | 1.44Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAH | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAP | CAB | HAB1 | 109.5° | 109.5° |
| OAP | CAB | HAB2 | 109.4° | 109.5° |
| OAP | CAB | HAB3 | 109.5° | 109.5° |
| CAB | OAP | CAU | 116.3° | 106.8° |
| HAB1 | CAB | HAB2 | 109.5° | 109.4° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| OAP | CAU | CAJ | 117.6° | 119.9° |
| OAP | CAU | CAI | 123.2° | 120.0° |
| CAJ | CAU | CAI | 119.2° | 120.1° |
| CAU | CAJ | CAL | 121.7° | 120.1° |
| CAU | CAJ | HAJ | 119.1° | 119.9° |
| CAU | CAI | CAK | 120.3° | 120.1° |
| CAU | CAI | HAI | 119.9° | 119.9° |
| CAL | CAJ | HAJ | 119.1° | 120.0° |
| CAJ | CAL | CAW | 118.8° | 119.9° |
| CAJ | CAL | HAL | 120.6° | 120.0° |
| CAW | CAL | HAL | 120.6° | 120.1° |
| CAL | CAW | CAK | 120.4° | 119.9° |
| CAL | CAW | CAR | 117.5° | 120.1° |
| CAK | CAI | HAI | 119.9° | 119.9° |
| CAI | CAK | CAW | 119.6° | 119.9° |
| CAI | CAK | HAK | 120.2° | 120.1° |
| CAW | CAK | HAK | 120.2° | 120.0° |
| CAK | CAW | CAR | 122.0° | 120.1° |
| CAW | CAR | OAD | 121.4° | 120.0° |
| CAW | CAR | CAY | 118.0° | 120.0° |
| OAD | CAR | CAY | 120.4° | 120.0° |
| CAR | CAY | SAQ | 124.7° | 129.1° |
| CAR | CAY | CAV | 124.8° | 129.1° |
| SAQ | CAY | CAV | 110.4° | 101.8° |
| CAY | SAQ | CAX | 90.8° | 97.9° |
| CAY | CAV | NAC | 124.8° | 120.4° |
| CAY | CAV | NAM | 114.1° | 119.1° |
| SAQ | CAX | NAM | 111.0° | 101.9° |
| SAQ | CAX | NAN | 125.6° | 129.0° |
| NAC | CAV | NAM | 121.1° | 120.5° |
| CAV | NAC | HAC1 | 109.5° | 120.0° |
| CAV | NAC | HAC2 | 109.5° | 120.0° |
| CAV | NAM | CAX | 113.7° | 119.3° |
| CAV | NAM | HAM | 123.2° | 120.3° |
| HAC1 | NAC | HAC2 | 109.5° | 120.0° |
| CAX | NAM | HAM | 123.1° | 120.3° |
| NAM | CAX | NAN | 123.3° | 129.0° |
| CAX | NAN | CAS | 125.2° | 120.0° |
| NAN | CAS | CAE | 119.2° | 120.1° |
| NAN | CAS | CAF | 122.3° | 120.1° |
| CAE | CAS | CAF | 118.4° | 119.8° |
| CAS | CAE | CAG | 121.5° | 119.9° |
| CAS | CAE | HAE | 119.2° | 120.0° |
| CAS | CAF | CAH | 120.7° | 119.9° |
| CAS | CAF | HAF | 119.7° | 120.1° |
| CAG | CAE | HAE | 119.3° | 120.1° |
| CAE | CAG | CAT | 119.3° | 120.1° |
| CAE | CAG | HAG | 120.3° | 119.9° |
| CAT | CAG | HAG | 120.3° | 120.0° |
| CAG | CAT | OAO | 121.7° | 119.9° |
| CAG | CAT | CAH | 119.4° | 120.2° |
| OAO | CAT | CAH | 118.9° | 119.9° |
| CAT | OAO | CAA | 114.1° | 106.8° |
| CAT | CAH | CAF | 120.6° | 120.1° |
| CAT | CAH | HAH | 119.7° | 119.9° |
| OAO | CAA | HAA1 | 109.4° | 109.4° |
| OAO | CAA | HAA2 | 109.5° | 109.5° |
| OAO | CAA | HAA3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| CAF | CAH | HAH | 119.7° | 119.9° |
| CAH | CAF | HAF | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAP | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| OAP | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| OAP | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | OAP | CAU | CAJ | 171.5° | 180.0° |
| CAB | OAP | CAU | CAI | 9.5° | 0.0° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAB1 | CAB | OAP | CAU | 139.7° | 59.9° |
| HAB2 | CAB | OAP | CAU | 100.3° | 60.0° |
| HAB3 | CAB | OAP | CAU | 19.7° | 180.0° |
| OAP | CAU | CAJ | CAI | 179.1° | 180.0° |
| OAP | CAU | CAJ | CAL | 179.9° | 180.0° |
| OAP | CAU | CAJ | HAJ | 0.1° | 0.1° |
| OAP | CAU | CAI | CAK | 179.5° | 179.7° |
| OAP | CAU | CAI | HAI | 0.5° | 0.1° |
| CAU | CAJ | CAL | HAJ | 180.0° | 180.0° |
| CAU | CAJ | CAL | CAW | 1.2° | 0.0° |
| CAU | CAJ | CAL | HAL | 178.9° | 179.9° |
| CAJ | CAU | CAI | CAK | 0.4° | 0.3° |
| CAJ | CAU | CAI | HAI | 179.5° | 180.0° |
| CAI | CAU | CAJ | CAL | 0.8° | 0.0° |
| CAI | CAU | CAJ | HAJ | 179.2° | 180.0° |
| CAU | CAI | CAK | HAI | 180.0° | 179.7° |
| CAU | CAI | CAK | CAW | 0.4° | 0.6° |
| CAU | CAI | CAK | HAK | 179.6° | 180.0° |
| CAJ | CAL | CAW | HAL | 180.0° | 179.9° |
| CAJ | CAL | CAW | CAK | 1.1° | 0.3° |
| CAJ | CAL | CAW | CAR | 179.6° | 180.0° |
| HAJ | CAJ | CAL | CAW | 178.9° | 180.0° |
| HAJ | CAJ | CAL | HAL | 1.1° | 0.1° |
| CAL | CAW | CAK | CAI | 0.7° | 0.6° |
| CAL | CAW | CAK | CAR | 178.5° | 179.8° |
| CAL | CAW | CAK | HAK | 179.3° | 180.0° |
| CAL | CAW | CAR | OAD | 39.1° | 9.9° |
| CAL | CAW | CAR | CAY | 134.9° | 170.1° |
| HAL | CAL | CAW | CAK | 178.9° | 179.8° |
| HAL | CAL | CAW | CAR | 0.4° | 0.0° |
| CAI | CAK | CAW | HAK | 180.0° | 179.4° |
| CAI | CAK | CAW | CAR | 179.2° | 179.7° |
| HAI | CAI | CAK | CAW | 179.6° | 179.7° |
| HAI | CAI | CAK | HAK | 0.4° | 0.3° |
| CAK | CAW | CAR | OAD | 139.5° | 169.9° |
| CAK | CAW | CAR | CAY | 46.5° | 10.1° |
| HAK | CAK | CAW | CAR | 0.8° | 0.3° |
| CAW | CAR | OAD | CAY | 173.9° | 180.0° |
| CAW | CAR | CAY | SAQ | 4.8° | 7.7° |
| CAW | CAR | CAY | CAV | 179.1° | 172.0° |
| OAD | CAR | CAY | SAQ | 169.2° | 172.3° |
| OAD | CAR | CAY | CAV | 6.8° | 8.0° |
| CAR | CAY | SAQ | CAV | 176.5° | 179.8° |
| CAR | CAY | SAQ | CAX | 175.5° | 179.9° |
| CAR | CAY | CAV | NAC | 3.6° | 0.0° |
| CAR | CAY | CAV | NAM | 175.7° | 180.0° |
| SAQ | CAY | CAV | NAC | 179.9° | 179.7° |
| SAQ | CAY | CAV | NAM | 0.8° | 0.2° |
| CAY | SAQ | CAX | NAM | 0.9° | 0.4° |
| CAY | SAQ | CAX | NAN | 177.0° | 180.0° |
| CAV | CAY | SAQ | CAX | 1.0° | 0.3° |
| CAY | CAV | NAC | NAM | 179.2° | 180.0° |
| CAY | CAV | NAC | HAC1 | 34.8° | 175.0° |
| CAY | CAV | NAC | HAC2 | 154.7° | 4.9° |
| CAY | CAV | NAM | CAX | 0.1° | 0.0° |
| CAY | CAV | NAM | HAM | 179.9° | 180.0° |
| SAQ | CAX | NAM | CAV | 0.6° | 0.3° |
| SAQ | CAX | NAM | NAN | 176.2° | 179.7° |
| SAQ | CAX | NAM | HAM | 179.3° | 179.8° |
| SAQ | CAX | NAN | CAS | 4.2° | 0.4° |
| CAV | NAC | HAC1 | HAC2 | 120.0° | 179.9° |
| NAC | CAV | NAM | CAX | 179.4° | 180.0° |
| NAC | CAV | NAM | HAM | 0.6° | 0.0° |
| NAM | CAV | NAC | HAC1 | 144.5° | 5.0° |
| NAM | CAV | NAC | HAC2 | 24.5° | 175.1° |
| CAV | NAM | CAX | HAM | 180.0° | 180.0° |
| CAV | NAM | CAX | NAN | 176.9° | 180.0° |
| NAM | CAX | NAN | CAS | 179.9° | 180.0° |
| HAM | NAM | CAX | NAN | 3.1° | 0.1° |
| CAX | NAN | CAS | CAE | 135.3° | 135.0° |
| CAX | NAN | CAS | CAF | 48.7° | 45.0° |
| NAN | CAS | CAE | CAF | 176.2° | 180.0° |
| NAN | CAS | CAE | CAG | 178.9° | 179.9° |
| NAN | CAS | CAE | HAE | 1.1° | 0.0° |
| NAN | CAS | CAF | CAH | 178.8° | 179.8° |
| NAN | CAS | CAF | HAF | 1.2° | 0.1° |
| CAS | CAE | CAG | HAE | 180.0° | 180.0° |
| CAS | CAE | CAG | CAT | 1.5° | 0.0° |
| CAS | CAE | CAG | HAG | 178.5° | 180.0° |
| CAE | CAS | CAF | CAH | 2.7° | 0.3° |
| CAE | CAS | CAF | HAF | 177.3° | 180.0° |
| CAF | CAS | CAE | CAG | 2.7° | 0.0° |
| CAF | CAS | CAE | HAE | 177.2° | 180.0° |
| CAS | CAF | CAH | CAT | 1.5° | 0.6° |
| CAS | CAF | CAH | HAF | 180.0° | 179.7° |
| CAS | CAF | CAH | HAH | 178.5° | 179.9° |
| CAE | CAG | CAT | HAG | 180.0° | 179.9° |
| CAE | CAG | CAT | OAO | 179.7° | 180.0° |
| CAE | CAG | CAT | CAH | 0.2° | 0.2° |
| HAE | CAE | CAG | CAT | 178.5° | 180.0° |
| HAE | CAE | CAG | HAG | 1.5° | 0.0° |
| CAG | CAT | OAO | CAH | 179.9° | 179.8° |
| CAG | CAT | OAO | CAA | 38.5° | 180.0° |
| CAG | CAT | CAH | CAF | 0.2° | 0.5° |
| CAG | CAT | CAH | HAH | 179.8° | 180.0° |
| HAG | CAG | CAT | OAO | 0.3° | 0.1° |
| HAG | CAG | CAT | CAH | 179.8° | 179.7° |
| CAT | OAO | CAA | HAA1 | 165.9° | 180.0° |
| CAT | OAO | CAA | HAA2 | 46.0° | 60.0° |
| CAT | OAO | CAA | HAA3 | 74.1° | 60.0° |
| OAO | CAT | CAH | CAF | 179.7° | 179.7° |
| OAO | CAT | CAH | HAH | 0.3° | 0.2° |
| CAH | CAT | OAO | CAA | 141.6° | 0.3° |
| CAT | CAH | CAF | HAH | 180.0° | 179.5° |
| CAT | CAH | CAF | HAF | 178.5° | 179.7° |
| OAO | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAO | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAO | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAH | CAH | CAF | HAF | 1.5° | 0.3° |
