Obsolete: BA4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAR | CAP | doub | 1.22Å | 1.23Å | |
| CAP | OAQ | sing | 1.35Å | 1.47Å | |
| NAO | CAP | sing | 1.35Å | 1.34Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAS | NAO | sing | 1.40Å | 1.40Å | |
| CAT | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAT | HAT | sing | 1.08Å | 1.08Å | |
| CAU | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAW | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAX | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| OAQ | NAY | sing | 1.22Å | 1.26Å | |
| NAY | CAA | doub | 1.29Å | 1.27Å | |
| CAA | OAL | sing | 1.36Å | 1.45Å | |
| CAA | CAB | sing | 1.51Å | 1.51Å | |
| OAL | CAE | sing | 1.43Å | 1.43Å | |
| CAE | CAF | sing | 1.53Å | 1.52Å | |
| CAE | CAD | sing | 1.53Å | 1.53Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAF | OAM | sing | 1.43Å | 1.23Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAD | OAK | sing | 1.43Å | 1.44Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| OAK | HOAK | sing | 0.97Å | 0.95Å | |
| CAC | CAD | sing | 1.53Å | 1.54Å | |
| CAC | OAJ | sing | 1.43Å | 1.45Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| OAJ | HOAJ | sing | 0.97Å | 0.95Å | |
| CAB | CAC | sing | 1.53Å | 1.54Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| NAI | CAB | sing | 1.47Å | 1.46Å | |
| NAI | CAG | sing | 1.35Å | 1.34Å | |
| NAI | HNAI | sing | 0.97Å | 1.00Å | |
| CAG | OAN | doub | 1.21Å | 1.22Å | |
| CAH | CAG | sing | 1.51Å | 1.51Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| C1 | CAH | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| CAF | H22 | sing | 1.09Å | 1.10Å | |
| OAM | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAR | CAP | OAQ | 119.4° | 120.0° |
| OAR | CAP | NAO | 124.1° | 120.0° |
| OAQ | CAP | NAO | 116.5° | 120.0° |
| CAP | OAQ | NAY | 123.0° | 117.0° |
| CAP | NAO | HNAO | 117.3° | 120.0° |
| CAP | NAO | CAS | 125.4° | 120.0° |
| HNAO | NAO | CAS | 117.3° | 120.0° |
| NAO | CAS | CAT | 118.8° | 120.1° |
| NAO | CAS | CAX | 121.1° | 120.1° |
| CAS | CAT | HAT | 119.8° | 120.1° |
| CAS | CAT | CAU | 120.5° | 119.9° |
| CAT | CAS | CAX | 120.1° | 119.9° |
| HAT | CAT | CAU | 119.7° | 120.0° |
| CAT | CAU | HAU | 120.2° | 120.0° |
| CAT | CAU | CAV | 119.5° | 120.1° |
| HAU | CAU | CAV | 120.2° | 119.9° |
| CAU | CAV | CAW | 119.9° | 120.1° |
| CAU | CAV | HAV | 120.0° | 120.0° |
| CAW | CAV | HAV | 120.0° | 119.9° |
| CAV | CAW | CAX | 120.6° | 120.1° |
| CAV | CAW | HAW | 119.7° | 119.9° |
| CAX | CAW | HAW | 119.7° | 120.0° |
| CAW | CAX | CAS | 119.4° | 119.9° |
| CAW | CAX | HAX | 120.3° | 120.1° |
| CAS | CAX | HAX | 120.3° | 120.0° |
| OAQ | NAY | CAA | 120.1° | 120.0° |
| NAY | CAA | OAL | 118.7° | 121.0° |
| NAY | CAA | CAB | 117.4° | 121.0° |
| OAL | CAA | CAB | 123.7° | 118.0° |
| CAA | OAL | CAE | 120.2° | 115.7° |
| CAA | CAB | CAC | 110.4° | 108.5° |
| CAA | CAB | HAB | 106.6° | 109.7° |
| CAA | CAB | NAI | 112.2° | 109.7° |
| OAL | CAE | CAF | 107.9° | 109.5° |
| OAL | CAE | CAD | 112.6° | 109.3° |
| OAL | CAE | HAE | 109.5° | 109.5° |
| CAF | CAE | CAD | 112.4° | 109.5° |
| CAF | CAE | HAE | 109.7° | 109.5° |
| CAE | CAF | OAM | 120.4° | 109.5° |
| CAE | CAF | HAF | 106.0° | 109.4° |
| CAE | CAF | H22 | 103.4° | 109.5° |
| CAD | CAE | HAE | 104.7° | 109.5° |
| CAE | CAD | OAK | 108.6° | 109.5° |
| CAE | CAD | HAD | 110.5° | 109.5° |
| CAE | CAD | CAC | 110.5° | 109.4° |
| OAM | CAF | HAF | 106.0° | 109.5° |
| OAM | CAF | H22 | 103.5° | 109.5° |
| CAF | OAM | H23 | 109.5° | 114.0° |
| HAF | CAF | H22 | 118.5° | 109.4° |
| OAK | CAD | HAD | 108.3° | 109.5° |
| CAD | OAK | HOAK | 109.5° | 114.0° |
| OAK | CAD | CAC | 112.6° | 109.5° |
| HAD | CAD | CAC | 106.3° | 109.4° |
| CAD | CAC | OAJ | 112.5° | 109.6° |
| CAD | CAC | HAC | 108.1° | 109.6° |
| CAD | CAC | CAB | 108.8° | 109.0° |
| OAJ | CAC | HAC | 106.5° | 109.5° |
| CAC | OAJ | HOAJ | 109.5° | 114.0° |
| OAJ | CAC | CAB | 110.3° | 109.6° |
| HAC | CAC | CAB | 110.4° | 109.5° |
| CAC | CAB | HAB | 110.5° | 109.5° |
| CAC | CAB | NAI | 108.5° | 109.6° |
| HAB | CAB | NAI | 108.6° | 109.8° |
| CAB | NAI | CAG | 121.2° | 120.0° |
| CAB | NAI | HNAI | 119.4° | 120.0° |
| CAG | NAI | HNAI | 119.4° | 120.0° |
| NAI | CAG | OAN | 123.3° | 120.0° |
| NAI | CAG | CAH | 117.0° | 120.0° |
| OAN | CAG | CAH | 119.7° | 120.0° |
| CAG | CAH | HAH | 110.3° | 109.5° |
| CAG | CAH | HAHA | 110.9° | 109.4° |
| CAG | CAH | C1 | 106.8° | 109.4° |
| HAH | CAH | HAHA | 107.5° | 109.5° |
| HAH | CAH | C1 | 110.4° | 109.5° |
| HAHA | CAH | C1 | 110.9° | 109.5° |
| CAH | C1 | H1 | 109.3° | 109.5° |
| CAH | C1 | H1A | 109.2° | 109.5° |
| CAH | C1 | C2 | 110.0° | 109.4° |
| H1 | C1 | H1A | 109.9° | 109.5° |
| H1 | C1 | C2 | 109.3° | 109.5° |
| H1A | C1 | C2 | 109.2° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| C1 | C2 | H2B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAR | CAP | OAQ | NAO | 179.7° | 179.7° |
| OAR | CAP | NAO | HNAO | 178.8° | 174.7° |
| OAR | CAP | NAO | CAS | 1.2° | 5.3° |
| OAR | CAP | OAQ | NAY | 4.1° | 0.0° |
| OAQ | CAP | NAO | HNAO | 0.9° | 5.1° |
| OAQ | CAP | NAO | CAS | 179.1° | 175.0° |
| CAP | OAQ | NAY | CAA | 173.9° | 180.0° |
| CAP | NAO | HNAO | CAS | 180.0° | 180.0° |
| CAP | NAO | CAS | CAT | 173.7° | 146.8° |
| CAP | NAO | CAS | CAX | 7.5° | 33.4° |
| NAO | CAP | OAQ | NAY | 176.2° | 179.8° |
| HNAO | NAO | CAS | CAT | 6.3° | 33.2° |
| HNAO | NAO | CAS | CAX | 172.5° | 146.6° |
| NAO | CAS | CAT | CAX | 178.8° | 179.8° |
| NAO | CAS | CAT | HAT | 0.3° | 0.0° |
| NAO | CAS | CAT | CAU | 179.6° | 180.0° |
| NAO | CAS | CAX | CAW | 179.3° | 179.8° |
| NAO | CAS | CAX | HAX | 0.7° | 0.1° |
| CAS | CAT | HAT | CAU | 180.0° | 180.0° |
| CAS | CAT | CAU | HAU | 179.3° | 180.0° |
| CAS | CAT | CAU | CAV | 0.7° | 0.0° |
| CAT | CAS | CAX | CAW | 0.5° | 0.4° |
| CAT | CAS | CAX | HAX | 179.5° | 179.9° |
| HAT | CAT | CAU | HAU | 0.7° | 0.1° |
| HAT | CAT | CAU | CAV | 179.3° | 180.0° |
| HAT | CAT | CAS | CAX | 179.2° | 179.8° |
| CAT | CAU | HAU | CAV | 180.0° | 179.9° |
| CAT | CAU | CAV | CAW | 0.3° | 0.0° |
| CAT | CAU | CAV | HAV | 179.7° | 180.0° |
| CAU | CAT | CAS | CAX | 0.8° | 0.2° |
| HAU | CAU | CAV | CAW | 179.7° | 180.0° |
| HAU | CAU | CAV | HAV | 0.3° | 0.1° |
| CAU | CAV | CAW | HAV | 180.0° | 180.0° |
| CAU | CAV | CAW | CAX | 0.1° | 0.2° |
| CAU | CAV | CAW | HAW | 180.0° | 180.0° |
| CAV | CAW | CAX | HAW | 180.0° | 179.8° |
| CAV | CAW | CAX | CAS | 0.1° | 0.4° |
| CAV | CAW | CAX | HAX | 179.9° | 179.9° |
| HAV | CAV | CAW | CAX | 179.9° | 179.8° |
| HAV | CAV | CAW | HAW | 0.0° | 0.0° |
| CAW | CAX | CAS | HAX | 180.0° | 179.6° |
| HAW | CAW | CAX | CAS | 179.9° | 179.8° |
| HAW | CAW | CAX | HAX | 0.1° | 0.2° |
| OAQ | NAY | CAA | OAL | 2.4° | 0.1° |
| OAQ | NAY | CAA | CAB | 177.0° | 179.7° |
| NAY | CAA | OAL | CAB | 174.2° | 179.8° |
| NAY | CAA | OAL | CAE | 177.7° | 129.1° |
| NAY | CAA | CAB | CAC | 165.7° | 131.3° |
| NAY | CAA | CAB | HAB | 74.2° | 109.1° |
| NAY | CAA | CAB | NAI | 44.5° | 11.6° |
| CAA | OAL | CAE | CAF | 148.6° | 173.7° |
| CAA | OAL | CAE | CAD | 24.0° | 53.8° |
| CAA | OAL | CAE | HAE | 92.1° | 66.2° |
| OAL | CAA | CAB | CAC | 20.0° | 48.4° |
| OAL | CAA | CAB | HAB | 100.1° | 71.2° |
| OAL | CAA | CAB | NAI | 141.2° | 168.2° |
| CAB | CAA | OAL | CAE | 8.1° | 50.6° |
| CAA | CAB | CAC | CAD | 47.0° | 51.8° |
| CAA | CAB | CAC | OAJ | 170.9° | 171.8° |
| CAA | CAB | CAC | HAC | 71.6° | 68.0° |
| CAA | CAB | CAC | HAB | 117.7° | 119.8° |
| CAA | CAB | CAC | NAI | 123.4° | 119.8° |
| CAA | CAB | HAB | NAI | 121.1° | 120.6° |
| CAA | CAB | NAI | CAG | 126.4° | 85.0° |
| CAA | CAB | NAI | HNAI | 53.6° | 95.0° |
| OAL | CAE | CAF | CAD | 124.7° | 119.8° |
| OAL | CAE | CAF | HAE | 119.2° | 120.1° |
| OAL | CAE | CAD | HAE | 118.9° | 119.9° |
| OAL | CAE | CAF | OAM | 57.4° | 65.0° |
| OAL | CAE | CAF | HAF | 62.5° | 174.9° |
| OAL | CAE | CAD | OAK | 177.1° | 178.5° |
| OAL | CAE | CAD | HAD | 64.2° | 61.4° |
| OAL | CAE | CAD | CAC | 53.1° | 58.6° |
| OAL | CAE | CAF | H22 | 172.1° | 55.0° |
| CAF | CAE | CAD | HAE | 119.0° | 120.1° |
| CAE | CAF | OAM | HAF | 120.0° | 120.0° |
| CAE | CAF | OAM | H22 | 114.7° | 120.0° |
| CAE | CAF | HAF | H22 | 115.5° | 119.9° |
| CAF | CAE | CAD | OAK | 60.8° | 61.5° |
| CAF | CAE | CAD | HAD | 57.8° | 58.6° |
| CAF | CAE | CAD | CAC | 175.2° | 178.5° |
| CAE | CAF | OAM | H23 | 92.1° | 180.0° |
| CAD | CAE | CAF | OAM | 67.3° | 175.2° |
| CAD | CAE | CAF | HAF | 172.7° | 55.2° |
| CAE | CAD | OAK | HAD | 120.0° | 120.1° |
| CAE | CAD | OAK | CAC | 122.8° | 119.9° |
| CAE | CAD | HAD | CAC | 119.9° | 119.9° |
| CAE | CAD | OAK | HOAK | 20.6° | 60.0° |
| CAE | CAD | CAC | OAJ | 171.6° | 179.6° |
| CAE | CAD | CAC | HAC | 54.2° | 60.2° |
| CAE | CAD | CAC | CAB | 65.8° | 59.6° |
| CAD | CAE | CAF | H22 | 47.4° | 64.7° |
| HAE | CAE | CAF | OAM | 176.7° | 55.1° |
| HAE | CAE | CAF | HAF | 56.7° | 65.0° |
| HAE | CAE | CAD | OAK | 58.3° | 58.6° |
| HAE | CAE | CAD | HAD | 176.9° | 178.7° |
| HAE | CAE | CAD | CAC | 65.8° | 61.4° |
| HAE | CAE | CAF | H22 | 68.7° | 175.1° |
| OAM | CAF | HAF | H22 | 115.5° | 120.0° |
| HAF | CAF | OAM | H23 | 27.9° | 59.9° |
| OAK | CAD | HAD | CAC | 121.3° | 120.0° |
| OAK | CAD | CAC | OAJ | 50.0° | 60.4° |
| OAK | CAD | CAC | HAC | 67.4° | 59.8° |
| OAK | CAD | CAC | CAB | 172.6° | 179.6° |
| HAD | CAD | OAK | HOAK | 140.6° | 60.1° |
| HAD | CAD | CAC | OAJ | 68.5° | 59.6° |
| HAD | CAD | CAC | HAC | 174.1° | 179.8° |
| HAD | CAD | CAC | CAB | 54.2° | 60.4° |
| HOAK | OAK | CAD | CAC | 102.1° | 179.9° |
| CAD | CAC | OAJ | HAC | 118.3° | 120.3° |
| CAD | CAC | OAJ | CAB | 121.8° | 119.6° |
| CAD | CAC | HAC | CAB | 119.0° | 119.5° |
| CAD | CAC | OAJ | HOAJ | 23.1° | 60.0° |
| CAD | CAC | CAB | HAB | 70.7° | 67.9° |
| CAD | CAC | CAB | NAI | 170.4° | 171.6° |
| OAJ | CAC | HAC | CAB | 119.8° | 120.2° |
| OAJ | CAC | CAB | HAB | 53.2° | 52.1° |
| OAJ | CAC | CAB | NAI | 65.7° | 68.4° |
| HAC | CAC | OAJ | HOAJ | 141.4° | 60.3° |
| HAC | CAC | CAB | HAB | 170.8° | 172.2° |
| HAC | CAC | CAB | NAI | 51.8° | 51.8° |
| HOAJ | OAJ | CAC | CAB | 98.7° | 179.6° |
| CAC | CAB | HAB | NAI | 118.9° | 120.4° |
| CAC | CAB | NAI | CAG | 111.3° | 155.9° |
| CAC | CAB | NAI | HNAI | 68.7° | 24.0° |
| HAB | CAB | NAI | CAG | 8.8° | 35.6° |
| HAB | CAB | NAI | HNAI | 171.2° | 144.3° |
| CAB | NAI | CAG | HNAI | 180.0° | 180.0° |
| CAB | NAI | CAG | OAN | 0.6° | 0.0° |
| CAB | NAI | CAG | CAH | 179.8° | 180.0° |
| NAI | CAG | OAN | CAH | 179.7° | 180.0° |
| NAI | CAG | CAH | HAH | 100.3° | 60.0° |
| NAI | CAG | CAH | HAHA | 18.7° | 60.0° |
| NAI | CAG | CAH | C1 | 139.7° | 180.0° |
| HNAI | NAI | CAG | OAN | 179.4° | 179.9° |
| HNAI | NAI | CAG | CAH | 0.3° | 0.0° |
| OAN | CAG | CAH | HAH | 80.0° | 120.0° |
| OAN | CAG | CAH | HAHA | 161.0° | 120.0° |
| OAN | CAG | CAH | C1 | 40.0° | 0.0° |
| CAG | CAH | HAH | HAHA | 121.1° | 120.0° |
| CAG | CAH | HAH | C1 | 117.9° | 120.0° |
| CAG | CAH | HAHA | C1 | 118.6° | 119.9° |
| CAG | CAH | C1 | H1 | 50.7° | 60.0° |
| CAG | CAH | C1 | H1A | 170.9° | 60.0° |
| CAG | CAH | C1 | C2 | 69.3° | 180.0° |
| HAH | CAH | HAHA | C1 | 120.7° | 120.0° |
| HAH | CAH | C1 | H1 | 69.3° | 180.0° |
| HAH | CAH | C1 | H1A | 50.9° | 60.0° |
| HAH | CAH | C1 | C2 | 170.7° | 60.0° |
| HAHA | CAH | C1 | H1 | 171.7° | 59.9° |
| HAHA | CAH | C1 | H1A | 68.1° | 180.0° |
| HAHA | CAH | C1 | C2 | 51.7° | 60.1° |
| CAH | C1 | H1 | H1A | 119.8° | 120.1° |
| CAH | C1 | H1 | C2 | 120.5° | 120.0° |
| CAH | C1 | H1A | C2 | 120.3° | 120.0° |
| CAH | C1 | C2 | H2 | 94.1° | 60.0° |
| CAH | C1 | C2 | H2A | 25.8° | 60.0° |
| CAH | C1 | C2 | H2B | 145.8° | 180.0° |
| H1 | C1 | H1A | C2 | 119.9° | 120.0° |
| H1 | C1 | C2 | H2 | 145.9° | 180.0° |
| H1 | C1 | C2 | H2A | 94.2° | 59.9° |
| H1 | C1 | C2 | H2B | 25.8° | 60.0° |
| H1A | C1 | C2 | H2 | 25.6° | 60.0° |
| H1A | C1 | C2 | H2A | 145.6° | 180.0° |
| H1A | C1 | C2 | H2B | 94.4° | 60.0° |
| C1 | C2 | H2 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2B | 120.0° | 120.0° |
| C1 | C2 | H2A | H2B | 120.0° | 120.0° |
| H2 | C2 | H2A | H2B | 120.0° | 120.0° |
| H22 | CAF | OAM | H23 | 153.2° | 60.0° |
