BRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAS | sing | 1.40Å | 1.38Å | Aromatic |
| CAL | CAT | doub | 1.34Å | 1.38Å | Aromatic |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAS | CL | sing | 1.72Å | 1.74Å | |
| CAS | CAF | doub | 1.40Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAE | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAI | CAT | sing | 1.34Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAT | NAN | sing | 1.46Å | 1.30Å | |
| NAN | CAV | sing | 1.33Å | 1.32Å | |
| NAN | HAN | sing | 1.05Å | 1.00Å | |
| CAV | SAO | sing | 1.71Å | 1.77Å | Aromatic |
| CAV | NAM | doub | 1.32Å | 1.34Å | Aromatic |
| SAO | CAW | sing | 1.69Å | 1.68Å | Aromatic |
| NAM | CAR | sing | 1.38Å | 1.33Å | Aromatic |
| NAM | HAM | sing | 1.02Å | 1.02Å | |
| CAR | NAA | sing | 1.35Å | 1.31Å | |
| CAR | CAW | doub | 1.33Å | 1.42Å | Aromatic |
| NAA | H1 | sing | 1.03Å | 1.02Å | |
| NAA | H2 | sing | 1.03Å | 1.02Å | |
| CAW | CAP | sing | 1.49Å | 1.53Å | |
| CAP | OAB | doub | 1.24Å | 1.23Å | |
| CAP | CAU | sing | 1.45Å | 1.51Å | |
| CAU | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAU | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAG | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAQ | F | sing | 1.34Å | 1.34Å | |
| CAQ | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAL | CAT | 119.4° | 116.0° |
| CAS | CAL | HAL | 120.3° | 120.3° |
| CAL | CAS | CL | 119.7° | 120.1° |
| CAL | CAS | CAF | 119.0° | 120.0° |
| CAT | CAL | HAL | 120.3° | 123.8° |
| CAL | CAT | CAI | 121.7° | 128.1° |
| CAL | CAT | NAN | 116.7° | 116.0° |
| CL | CAS | CAF | 121.2° | 120.0° |
| CAS | CAF | CAE | 122.2° | 120.0° |
| CAS | CAF | HAF | 118.9° | 120.8° |
| CAE | CAF | HAF | 118.9° | 119.2° |
| CAF | CAE | CAI | 118.6° | 120.0° |
| CAF | CAE | HAE | 120.7° | 119.9° |
| CAI | CAE | HAE | 120.7° | 120.0° |
| CAE | CAI | CAT | 119.1° | 116.0° |
| CAE | CAI | HAI | 120.5° | 119.5° |
| CAT | CAI | HAI | 120.4° | 124.5° |
| CAI | CAT | NAN | 121.7° | 115.9° |
| CAT | NAN | CAV | 124.5° | 135.0° |
| CAT | NAN | HAN | 117.7° | 107.4° |
| CAV | NAN | HAN | 117.7° | 117.7° |
| NAN | CAV | SAO | 127.6° | 124.1° |
| NAN | CAV | NAM | 119.4° | 124.7° |
| SAO | CAV | NAM | 113.0° | 111.2° |
| CAV | SAO | CAW | 89.9° | 89.5° |
| CAV | NAM | CAR | 111.4° | 115.1° |
| CAV | NAM | HAM | 124.3° | 120.6° |
| SAO | CAW | CAR | 110.1° | 114.2° |
| SAO | CAW | CAP | 123.8° | 117.4° |
| CAR | NAM | HAM | 124.3° | 124.3° |
| NAM | CAR | NAA | 118.8° | 123.0° |
| NAM | CAR | CAW | 115.6° | 110.0° |
| NAA | CAR | CAW | 125.6° | 127.0° |
| CAR | NAA | H1 | 118.8° | 122.0° |
| CAR | NAA | H2 | 125.6° | 122.0° |
| CAR | CAW | CAP | 125.9° | 128.4° |
| H1 | NAA | H2 | 115.6° | 115.7° |
| CAW | CAP | OAB | 121.3° | 117.3° |
| CAW | CAP | CAU | 118.4° | 122.4° |
| OAB | CAP | CAU | 120.1° | 120.2° |
| CAP | CAU | CAJ | 120.2° | 120.0° |
| CAP | CAU | CAK | 118.8° | 120.0° |
| CAJ | CAU | CAK | 121.0° | 120.0° |
| CAU | CAJ | CAG | 119.4° | 120.0° |
| CAU | CAJ | HAJ | 120.3° | 120.6° |
| CAU | CAK | CAH | 119.2° | 120.0° |
| CAU | CAK | HAK | 120.4° | 120.6° |
| CAG | CAJ | HAJ | 120.3° | 119.4° |
| CAJ | CAG | CAQ | 119.3° | 120.0° |
| CAJ | CAG | HAG | 120.3° | 120.0° |
| CAQ | CAG | HAG | 120.3° | 120.0° |
| CAG | CAQ | F | 118.7° | 120.0° |
| CAG | CAQ | CAH | 121.3° | 120.0° |
| F | CAQ | CAH | 120.1° | 120.0° |
| CAQ | CAH | CAK | 119.8° | 120.0° |
| CAQ | CAH | HAH | 120.1° | 120.0° |
| CAK | CAH | HAH | 120.1° | 120.0° |
| CAH | CAK | HAK | 120.4° | 119.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAL | CAT | HAL | 180.0° | 179.9° |
| CAL | CAS | CL | CAF | 179.1° | 179.9° |
| CAL | CAS | CAF | CAE | 1.0° | 0.0° |
| CAL | CAS | CAF | HAF | 179.0° | 180.0° |
| CAS | CAL | CAT | CAI | 0.8° | 0.1° |
| CAS | CAL | CAT | NAN | 179.2° | 180.0° |
| CAT | CAL | CAS | CL | 179.6° | 179.9° |
| CAT | CAL | CAS | CAF | 0.5° | 0.0° |
| CAL | CAT | CAI | CAE | 1.5° | 0.1° |
| CAL | CAT | CAI | NAN | 178.3° | 179.9° |
| CAL | CAT | CAI | HAI | 178.5° | 180.0° |
| CAL | CAT | NAN | CAV | 137.6° | 150.0° |
| CAL | CAT | NAN | HAN | 42.4° | 30.0° |
| HAL | CAL | CAS | CL | 0.4° | 0.0° |
| HAL | CAL | CAS | CAF | 179.5° | 179.9° |
| HAL | CAL | CAT | CAI | 179.2° | 179.9° |
| HAL | CAL | CAT | NAN | 0.8° | 0.1° |
| CL | CAS | CAF | CAE | 179.9° | 180.0° |
| CL | CAS | CAF | HAF | 0.1° | 0.0° |
| CAS | CAF | CAE | HAF | 180.0° | 180.0° |
| CAS | CAF | CAE | CAI | 0.3° | 0.0° |
| CAS | CAF | CAE | HAE | 179.7° | 179.9° |
| CAF | CAE | CAI | HAE | 180.0° | 179.9° |
| CAF | CAE | CAI | CAT | 1.0° | 0.0° |
| CAF | CAE | CAI | HAI | 179.0° | 180.0° |
| HAF | CAF | CAE | CAI | 179.7° | 180.0° |
| HAF | CAF | CAE | HAE | 0.3° | 0.1° |
| CAE | CAI | CAT | HAI | 180.0° | 180.0° |
| CAE | CAI | CAT | NAN | 179.9° | 180.0° |
| HAE | CAE | CAI | CAT | 179.0° | 179.9° |
| HAE | CAE | CAI | HAI | 1.0° | 0.1° |
| CAI | CAT | NAN | CAV | 44.0° | 30.0° |
| CAI | CAT | NAN | HAN | 136.1° | 150.0° |
| HAI | CAI | CAT | NAN | 0.1° | 0.0° |
| CAT | NAN | CAV | HAN | 180.0° | 180.0° |
| CAT | NAN | CAV | SAO | 0.4° | 180.0° |
| CAT | NAN | CAV | NAM | 178.5° | 0.0° |
| NAN | CAV | SAO | NAM | 178.2° | 179.9° |
| NAN | CAV | SAO | CAW | 180.0° | 180.0° |
| NAN | CAV | NAM | CAR | 180.0° | 180.0° |
| NAN | CAV | NAM | HAM | 0.1° | 0.0° |
| HAN | NAN | CAV | SAO | 179.6° | 0.0° |
| HAN | NAN | CAV | NAM | 1.5° | 180.0° |
| SAO | CAV | NAM | CAR | 1.6° | 0.0° |
| SAO | CAV | NAM | HAM | 178.4° | 180.0° |
| CAV | SAO | CAW | CAR | 1.5° | 0.0° |
| CAV | SAO | CAW | CAP | 176.7° | 180.0° |
| NAM | CAV | SAO | CAW | 1.8° | 0.0° |
| CAV | NAM | CAR | HAM | 180.0° | 180.0° |
| CAV | NAM | CAR | NAA | 179.0° | 180.0° |
| CAV | NAM | CAR | CAW | 0.5° | 0.0° |
| SAO | CAW | CAR | NAM | 0.9° | 0.0° |
| SAO | CAW | CAR | NAA | 179.7° | 180.0° |
| SAO | CAW | CAR | CAP | 175.1° | 180.0° |
| SAO | CAW | CAP | OAB | 174.0° | 179.9° |
| SAO | CAW | CAP | CAU | 1.2° | 0.0° |
| NAM | CAR | NAA | CAW | 179.4° | 180.0° |
| NAM | CAR | NAA | H1 | 180.0° | 124.9° |
| NAM | CAR | NAA | H2 | 0.6° | 61.4° |
| NAM | CAR | CAW | CAP | 176.1° | 180.0° |
| HAM | NAM | CAR | NAA | 1.0° | 0.0° |
| HAM | NAM | CAR | CAW | 179.6° | 180.0° |
| CAR | NAA | H1 | H2 | 179.5° | 174.0° |
| NAA | CAR | CAW | CAP | 4.5° | 0.0° |
| CAW | CAR | NAA | H1 | 0.6° | 55.1° |
| CAW | CAR | NAA | H2 | 180.0° | 118.6° |
| CAR | CAW | CAP | OAB | 0.5° | 0.0° |
| CAR | CAW | CAP | CAU | 175.7° | 180.0° |
| CAW | CAP | OAB | CAU | 175.1° | 180.0° |
| CAW | CAP | CAU | CAJ | 52.3° | 90.0° |
| CAW | CAP | CAU | CAK | 128.4° | 90.0° |
| OAB | CAP | CAU | CAJ | 132.5° | 90.0° |
| OAB | CAP | CAU | CAK | 46.8° | 89.9° |
| CAP | CAU | CAJ | CAK | 179.3° | 180.0° |
| CAP | CAU | CAJ | CAG | 179.5° | 180.0° |
| CAP | CAU | CAJ | HAJ | 0.6° | 0.0° |
| CAP | CAU | CAK | CAH | 179.1° | 180.0° |
| CAP | CAU | CAK | HAK | 0.9° | 0.1° |
| CAU | CAJ | CAG | HAJ | 180.0° | 180.0° |
| CAU | CAJ | CAG | CAQ | 1.7° | 0.0° |
| CAU | CAJ | CAG | HAG | 178.3° | 180.0° |
| CAJ | CAU | CAK | CAH | 0.2° | NaN° |
| CAJ | CAU | CAK | HAK | 179.8° | 179.9° |
| CAK | CAU | CAJ | CAG | 1.3° | 0.0° |
| CAK | CAU | CAJ | HAJ | 178.7° | 180.0° |
| CAU | CAK | CAH | CAQ | 1.2° | 0.0° |
| CAU | CAK | CAH | HAK | 180.0° | 179.9° |
| CAU | CAK | CAH | HAH | 178.8° | 180.0° |
| CAJ | CAG | CAQ | HAG | 180.0° | 180.0° |
| CAJ | CAG | CAQ | F | 179.0° | 180.0° |
| CAJ | CAG | CAQ | CAH | 0.8° | 0.0° |
| HAJ | CAJ | CAG | CAQ | 178.3° | 180.0° |
| HAJ | CAJ | CAG | HAG | 1.7° | 0.1° |
| CAG | CAQ | F | CAH | 179.7° | 180.0° |
| CAG | CAQ | CAH | CAK | 0.7° | 0.0° |
| CAG | CAQ | CAH | HAH | 179.2° | 180.0° |
| HAG | CAG | CAQ | F | 1.0° | 0.0° |
| HAG | CAG | CAQ | CAH | 179.3° | 180.0° |
| F | CAQ | CAH | CAK | 179.5° | 180.0° |
| F | CAQ | CAH | HAH | 0.5° | 0.0° |
| CAQ | CAH | CAK | HAH | 180.0° | 180.0° |
| CAQ | CAH | CAK | HAK | 178.8° | 179.9° |
| HAH | CAH | CAK | HAK | 1.2° | 0.1° |
