B95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAA | CAR | doub | 1.21Å | 1.22Å | |
| BRAB | CAS | sing | 1.89Å | 1.89Å | |
| CAG | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAH | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAI | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAJ | CAF | doub | 1.37Å | 1.38Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAS | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAU | CAH | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAV | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAW | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| NAO | CAK | sing | 1.46Å | 1.46Å | |
| CAK | CAL | sing | 1.53Å | 1.52Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAL | CAT | sing | 1.51Å | 1.49Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| CAM | CAR | sing | 1.51Å | 1.50Å | |
| CAM | OAQ | sing | 1.43Å | 1.40Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAT | NAN | sing | 1.36Å | 1.35Å | Aromatic |
| NAN | CAV | sing | 1.38Å | 1.35Å | Aromatic |
| CAR | NAO | sing | 1.35Å | 1.34Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAT | NAP | doub | 1.30Å | 1.36Å | Aromatic |
| NAP | CAW | sing | 1.36Å | 1.35Å | Aromatic |
| OAQ | CAU | sing | 1.36Å | 1.37Å | |
| CAS | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.41Å | 1.39Å | Aromatic |
| NAN | HNAN | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAA | CAR | CAM | 117.5° | 120.0° |
| OAA | CAR | NAO | 122.3° | 120.0° |
| BRAB | CAS | CAG | 118.3° | 120.0° |
| BRAB | CAS | CAU | 120.7° | 120.0° |
| CAG | CAC | CAD | 119.2° | 120.1° |
| CAG | CAC | HAC | 120.4° | 119.9° |
| CAC | CAG | CAS | 118.7° | 120.1° |
| CAC | CAG | HAG | 120.6° | 119.9° |
| CAD | CAC | HAC | 120.4° | 120.0° |
| CAC | CAD | CAH | 122.2° | 120.1° |
| CAC | CAD | HAD | 118.9° | 120.0° |
| CAH | CAD | HAD | 118.9° | 119.9° |
| CAD | CAH | CAU | 118.3° | 120.0° |
| CAD | CAH | HAH | 120.9° | 120.0° |
| CAI | CAE | CAF | 121.0° | 120.4° |
| CAI | CAE | HAE | 119.5° | 119.8° |
| CAE | CAI | CAV | 118.7° | 119.7° |
| CAE | CAI | HAI | 120.6° | 120.1° |
| CAF | CAE | HAE | 119.5° | 119.8° |
| CAE | CAF | CAJ | 121.0° | 120.7° |
| CAE | CAF | HAF | 119.5° | 119.6° |
| CAJ | CAF | HAF | 119.5° | 119.6° |
| CAF | CAJ | CAW | 117.7° | 119.9° |
| CAF | CAJ | HAJ | 121.1° | 120.1° |
| CAS | CAG | HAG | 120.6° | 120.0° |
| CAG | CAS | CAU | 121.1° | 119.9° |
| CAU | CAH | HAH | 120.9° | 120.0° |
| CAH | CAU | OAQ | 119.6° | 120.1° |
| CAH | CAU | CAS | 120.4° | 119.9° |
| CAV | CAI | HAI | 120.6° | 120.2° |
| CAI | CAV | NAN | 131.7° | 134.2° |
| CAI | CAV | CAW | 119.9° | 119.8° |
| CAW | CAJ | HAJ | 121.1° | 120.0° |
| CAJ | CAW | NAP | 131.7° | 133.7° |
| CAJ | CAW | CAV | 121.6° | 119.4° |
| NAO | CAK | CAL | 114.4° | 109.5° |
| NAO | CAK | HAK | 107.9° | 109.5° |
| NAO | CAK | HAKA | 107.9° | 109.5° |
| CAK | NAO | CAR | 122.4° | 120.0° |
| CAK | NAO | HNAO | 118.8° | 120.0° |
| CAL | CAK | HAK | 107.9° | 109.4° |
| CAL | CAK | HAKA | 107.8° | 109.4° |
| CAK | CAL | CAT | 108.3° | 109.5° |
| CAK | CAL | HAL | 109.9° | 109.4° |
| CAK | CAL | HALA | 109.9° | 109.5° |
| HAK | CAK | HAKA | 111.0° | 109.5° |
| CAT | CAL | HAL | 109.9° | 109.5° |
| CAT | CAL | HALA | 109.8° | 109.4° |
| CAL | CAT | NAN | 126.2° | 125.0° |
| CAL | CAT | NAP | 124.5° | 124.9° |
| HAL | CAL | HALA | 109.1° | 109.5° |
| CAR | CAM | OAQ | 110.3° | 109.5° |
| CAR | CAM | HAM | 109.2° | 109.4° |
| CAR | CAM | HAMA | 109.2° | 109.5° |
| CAM | CAR | NAO | 120.2° | 120.0° |
| OAQ | CAM | HAM | 109.2° | 109.5° |
| OAQ | CAM | HAMA | 109.2° | 109.5° |
| CAM | OAQ | CAU | 116.0° | 117.0° |
| HAM | CAM | HAMA | 109.7° | 109.5° |
| CAT | NAN | CAV | 107.3° | 107.3° |
| NAN | CAT | NAP | 109.3° | 110.1° |
| CAT | NAN | HNAN | 126.3° | 126.4° |
| NAN | CAV | CAW | 108.4° | 106.0° |
| CAV | NAN | HNAN | 126.4° | 126.3° |
| CAR | NAO | HNAO | 118.8° | 120.0° |
| CAT | NAP | CAW | 108.4° | 109.7° |
| NAP | CAW | CAV | 106.6° | 106.9° |
| OAQ | CAU | CAS | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAA | CAR | NAO | CAK | 7.5° | 0.1° |
| OAA | CAR | CAM | NAO | 178.5° | 180.0° |
| OAA | CAR | CAM | OAQ | 170.0° | 0.0° |
| OAA | CAR | CAM | HAM | 50.0° | 120.0° |
| OAA | CAR | CAM | HAMA | 70.0° | 120.0° |
| OAA | CAR | NAO | HNAO | 172.5° | 180.0° |
| BRAB | CAS | CAG | CAC | 176.9° | 180.0° |
| BRAB | CAS | CAG | CAU | 178.4° | 179.4° |
| BRAB | CAS | CAG | HAG | 3.1° | 0.0° |
| BRAB | CAS | CAU | CAH | 177.3° | 179.7° |
| BRAB | CAS | CAU | OAQ | 2.8° | 0.0° |
| CAG | CAC | CAD | HAC | 180.0° | 179.6° |
| CAG | CAC | CAD | CAH | 2.2° | 0.4° |
| CAG | CAC | CAD | HAD | 177.9° | 179.8° |
| CAC | CAG | CAS | HAG | 180.0° | 180.0° |
| CAC | CAG | CAS | CAU | 1.4° | 0.5° |
| CAC | CAD | CAH | HAD | 180.0° | 179.8° |
| CAD | CAC | CAG | CAS | 2.0° | 0.1° |
| CAD | CAC | CAG | HAG | 178.0° | 180.0° |
| CAC | CAD | CAH | CAU | 1.7° | 0.1° |
| CAC | CAD | CAH | HAH | 178.3° | 179.9° |
| HAC | CAC | CAD | CAH | 177.9° | 180.0° |
| HAC | CAC | CAD | HAD | 2.1° | 0.2° |
| HAC | CAC | CAG | CAS | 178.1° | 179.7° |
| HAC | CAC | CAG | HAG | 1.9° | 0.4° |
| CAD | CAH | CAU | HAH | 180.0° | 180.0° |
| CAD | CAH | CAU | OAQ | 178.8° | 179.8° |
| CAD | CAH | CAU | CAS | 1.1° | 0.6° |
| HAD | CAD | CAH | CAU | 178.3° | 179.9° |
| HAD | CAD | CAH | HAH | 1.6° | 0.1° |
| CAI | CAE | CAF | HAE | 180.0° | 179.8° |
| CAI | CAE | CAF | CAJ | 0.3° | 0.2° |
| CAI | CAE | CAF | HAF | 179.7° | 179.7° |
| CAE | CAI | CAV | HAI | 180.0° | 180.0° |
| CAE | CAI | CAV | NAN | 179.4° | 180.0° |
| CAE | CAI | CAV | CAW | 0.5° | 0.5° |
| CAE | CAF | CAJ | HAF | 180.0° | 180.0° |
| CAF | CAE | CAI | CAV | 0.1° | 0.0° |
| CAF | CAE | CAI | HAI | 179.9° | 180.0° |
| CAE | CAF | CAJ | CAW | 1.2° | 0.1° |
| CAE | CAF | CAJ | HAJ | 178.8° | 180.0° |
| HAE | CAE | CAF | CAJ | 179.7° | 180.0° |
| HAE | CAE | CAF | HAF | 0.3° | 0.0° |
| HAE | CAE | CAI | CAV | 180.0° | 179.8° |
| HAE | CAE | CAI | HAI | 0.0° | 0.2° |
| CAF | CAJ | CAW | HAJ | 180.0° | 179.9° |
| CAF | CAJ | CAW | NAP | 178.7° | 180.0° |
| CAF | CAJ | CAW | CAV | 1.7° | 0.6° |
| HAF | CAF | CAJ | CAW | 178.8° | 179.9° |
| HAF | CAF | CAJ | HAJ | 1.2° | 0.1° |
| CAG | CAS | CAU | CAH | 1.0° | 0.9° |
| CAG | CAS | CAU | OAQ | 178.9° | 179.5° |
| HAG | CAG | CAS | CAU | 178.6° | 179.4° |
| CAH | CAU | OAQ | CAM | 105.5° | 0.3° |
| CAH | CAU | OAQ | CAS | 179.9° | 179.7° |
| HAH | CAH | CAU | OAQ | 1.1° | 0.2° |
| HAH | CAH | CAU | CAS | 179.0° | 179.4° |
| CAI | CAV | CAW | CAJ | 1.4° | 0.8° |
| CAI | CAV | NAN | CAT | 179.1° | 179.9° |
| CAI | CAV | NAN | CAW | 179.0° | 179.5° |
| CAI | CAV | CAW | NAP | 179.0° | 179.6° |
| CAI | CAV | NAN | HNAN | 0.9° | 0.0° |
| HAI | CAI | CAV | NAN | 0.6° | 0.0° |
| HAI | CAI | CAV | CAW | 179.5° | 179.5° |
| CAJ | CAW | CAV | NAN | 179.4° | 179.6° |
| CAJ | CAW | NAP | CAT | 179.2° | 178.9° |
| CAJ | CAW | NAP | CAV | 179.6° | 179.5° |
| HAJ | CAJ | CAW | NAP | 1.3° | 0.1° |
| HAJ | CAJ | CAW | CAV | 178.3° | 179.5° |
| NAO | CAK | CAL | HAK | 120.0° | 120.0° |
| NAO | CAK | CAL | HAKA | 120.0° | 119.9° |
| NAO | CAK | HAK | HAKA | 118.0° | 120.1° |
| NAO | CAK | CAL | CAT | 58.6° | 180.0° |
| NAO | CAK | CAL | HAL | 178.6° | 60.0° |
| NAO | CAK | CAL | HALA | 61.4° | 60.0° |
| CAK | NAO | CAR | CAM | 174.1° | 180.0° |
| CAK | NAO | CAR | HNAO | 180.0° | 180.0° |
| CAL | CAK | HAK | HAKA | 118.0° | 120.0° |
| CAK | CAL | CAT | HAL | 120.0° | 120.0° |
| CAK | CAL | CAT | HALA | 120.0° | 120.0° |
| CAK | CAL | HAL | HALA | 120.5° | 120.0° |
| CAK | CAL | CAT | NAN | 99.3° | 124.9° |
| CAL | CAK | NAO | CAR | 86.7° | 180.0° |
| CAL | CAK | NAO | HNAO | 93.3° | 0.0° |
| CAK | CAL | CAT | NAP | 81.6° | 54.0° |
| HAK | CAK | CAL | CAT | 61.4° | 60.0° |
| HAK | CAK | CAL | HAL | 58.6° | 60.0° |
| HAK | CAK | CAL | HALA | 178.6° | 180.0° |
| HAK | CAK | NAO | CAR | 153.3° | 60.0° |
| HAK | CAK | NAO | HNAO | 26.7° | 119.9° |
| HAKA | CAK | CAL | CAT | 178.6° | 60.0° |
| HAKA | CAK | CAL | HAL | 61.4° | 180.0° |
| HAKA | CAK | CAL | HALA | 58.6° | 60.0° |
| HAKA | CAK | NAO | CAR | 33.3° | 60.1° |
| HAKA | CAK | NAO | HNAO | 146.7° | 120.0° |
| CAT | CAL | HAL | HALA | 120.5° | 120.0° |
| CAL | CAT | NAN | NAP | 179.3° | 179.1° |
| CAL | CAT | NAN | CAV | 179.0° | 180.0° |
| CAL | CAT | NAP | CAW | 178.8° | 180.0° |
| CAL | CAT | NAN | HNAN | 1.0° | 0.1° |
| HAL | CAL | CAT | NAN | 140.7° | 5.0° |
| HAL | CAL | CAT | NAP | 38.4° | 174.0° |
| HALA | CAL | CAT | NAN | 20.7° | 115.0° |
| HALA | CAL | CAT | NAP | 158.4° | 66.0° |
| CAR | CAM | OAQ | HAM | 120.0° | 120.0° |
| CAR | CAM | OAQ | HAMA | 120.0° | 120.0° |
| CAR | CAM | HAM | HAMA | 119.6° | 120.0° |
| CAM | CAR | NAO | HNAO | 5.9° | 0.0° |
| CAR | CAM | OAQ | CAU | 115.3° | 180.0° |
| OAQ | CAM | HAM | HAMA | 119.7° | 120.1° |
| OAQ | CAM | CAR | NAO | 8.5° | 180.0° |
| CAM | OAQ | CAU | CAS | 74.5° | 179.9° |
| HAM | CAM | CAR | NAO | 128.5° | 60.0° |
| HAM | CAM | OAQ | CAU | 4.7° | 60.0° |
| HAMA | CAM | CAR | NAO | 111.6° | 60.0° |
| HAMA | CAM | OAQ | CAU | 124.7° | 60.0° |
| CAT | NAN | CAV | HNAN | 180.0° | 180.0° |
| NAN | CAT | NAP | CAW | 0.4° | 0.9° |
| CAT | NAN | CAV | CAW | 0.1° | 0.5° |
| CAV | NAN | CAT | NAP | 0.3° | 0.9° |
| NAN | CAV | CAW | NAP | 0.2° | 0.0° |
| CAT | NAP | CAW | CAV | 0.4° | 0.5° |
| NAP | CAT | NAN | HNAN | 179.7° | 179.2° |
| CAW | CAV | NAN | HNAN | 179.9° | 179.5° |
