A1EST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAA | CAB | sing | 1.40Å | 1.38Å | Aromatic |
| CAF | FAH | sing | 1.35Å | 1.36Å | |
| CAF | CAE | sing | 1.39Å | 1.37Å | Aromatic |
| CAE | OAI | sing | 1.36Å | 1.42Å | |
| CAE | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | FAG | sing | 1.35Å | 1.37Å | |
| CAD | CAC | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAB | doub | 1.40Å | 1.37Å | Aromatic |
| CAB | CAJ | sing | 1.47Å | 1.51Å | |
| CAJ | CAK | doub | 1.38Å | 1.52Å | |
| CAK | CAO | sing | 1.47Å | 1.40Å | |
| CAK | NAL | sing | 1.37Å | 1.31Å | |
| CAO | OAP | doub | 1.22Å | 1.40Å | |
| CAO | NAN | sing | 1.35Å | 1.32Å | |
| NAL | CAM | doub | 1.30Å | 1.35Å | |
| CAM | CBA | sing | 1.51Å | 1.56Å | |
| CAM | NAN | sing | 1.37Å | 1.33Å | |
| NAN | CAQ | sing | 1.46Å | 1.46Å | |
| CAQ | CAR | sing | 1.51Å | 1.55Å | |
| CAR | CAS | doub | 1.39Å | 1.43Å | Aromatic |
| CAR | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | NAX | sing | 1.38Å | 1.36Å | Aromatic |
| CAS | CAT | sing | 1.41Å | 1.38Å | Aromatic |
| NAX | CAY | sing | 1.36Å | 1.32Å | Aromatic |
| CAY | NAZ | doub | 1.30Å | 1.33Å | Aromatic |
| NAZ | CAT | sing | 1.36Å | 1.35Å | Aromatic |
| CAT | CAU | doub | 1.40Å | 1.42Å | Aromatic |
| CAU | CAV | sing | 1.37Å | 1.40Å | Aromatic |
| CAV | CAW | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | HAA1 | sing | 1.08Å | 1.08Å | |
| CAC | HAC1 | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ2 | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAU | HAU1 | sing | 1.08Å | 1.08Å | |
| CAV | HAV1 | sing | 1.08Å | 1.08Å | |
| CAW | HAW1 | sing | 1.08Å | 1.08Å | |
| CAY | HAY1 | sing | 1.08Å | 1.08Å | |
| CBA | HBA2 | sing | 1.09Å | 1.10Å | |
| CBA | HBA3 | sing | 1.09Å | 1.10Å | |
| CBA | HBA1 | sing | 1.09Å | 1.10Å | |
| NAX | H1 | sing | 0.97Å | 1.00Å | |
| OAI | HAI1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAA | CAB | 120.8° | 119.9° |
| CAA | CAF | FAH | 122.4° | 119.9° |
| CAA | CAF | CAE | 120.3° | 120.2° |
| CAF | CAA | HAA1 | 119.6° | 120.1° |
| CAA | CAB | CAC | 120.2° | 119.8° |
| CAA | CAB | CAJ | 117.1° | 120.1° |
| CAB | CAA | HAA1 | 119.6° | 120.1° |
| FAH | CAF | CAE | 117.3° | 119.9° |
| CAF | CAE | OAI | 119.4° | 119.9° |
| CAF | CAE | CAD | 118.6° | 120.2° |
| OAI | CAE | CAD | 122.0° | 119.9° |
| CAE | OAI | HAI1 | 109.5° | 114.0° |
| CAE | CAD | FAG | 118.6° | 119.9° |
| CAE | CAD | CAC | 121.5° | 120.1° |
| FAG | CAD | CAC | 119.8° | 120.0° |
| CAD | CAC | CAB | 118.5° | 119.9° |
| CAD | CAC | HAC1 | 120.8° | 120.1° |
| CAC | CAB | CAJ | 122.7° | 120.1° |
| CAB | CAC | HAC1 | 120.7° | 120.0° |
| CAB | CAJ | CAK | 120.1° | 120.0° |
| CAB | CAJ | HAJ2 | 119.9° | 120.0° |
| CAJ | CAK | CAO | 124.2° | 127.1° |
| CAJ | CAK | NAL | 129.1° | 127.1° |
| CAK | CAJ | HAJ2 | 119.9° | 120.0° |
| CAO | CAK | NAL | 106.7° | 105.7° |
| CAK | CAO | OAP | 127.1° | 127.4° |
| CAK | CAO | NAN | 108.1° | 105.3° |
| CAK | NAL | CAM | 108.0° | 109.3° |
| OAP | CAO | NAN | 124.8° | 127.4° |
| CAO | NAN | CAM | 107.6° | 108.3° |
| CAO | NAN | CAQ | 126.4° | 125.8° |
| NAL | CAM | CBA | 125.7° | 124.3° |
| NAL | CAM | NAN | 109.6° | 111.3° |
| CBA | CAM | NAN | 124.7° | 124.3° |
| CAM | CBA | HBA2 | 109.5° | 109.5° |
| CAM | CBA | HBA3 | 109.5° | 109.5° |
| CAM | CBA | HBA1 | 109.5° | 109.5° |
| CAM | NAN | CAQ | 126.0° | 125.8° |
| NAN | CAQ | CAR | 112.3° | 109.4° |
| NAN | CAQ | HAQ1 | 108.8° | 109.5° |
| NAN | CAQ | HAQ2 | 108.7° | 109.5° |
| CAQ | CAR | CAS | 119.3° | 120.1° |
| CAQ | CAR | CAW | 121.5° | 120.2° |
| CAR | CAQ | HAQ1 | 108.8° | 109.4° |
| CAR | CAQ | HAQ2 | 108.8° | 109.5° |
| CAS | CAR | CAW | 119.2° | 119.7° |
| CAR | CAS | NAX | 132.3° | 134.1° |
| CAR | CAS | CAT | 120.4° | 119.8° |
| CAR | CAW | CAV | 120.2° | 120.4° |
| CAR | CAW | HAW1 | 119.9° | 119.7° |
| NAX | CAS | CAT | 107.3° | 106.0° |
| CAS | NAX | CAY | 107.8° | 107.3° |
| CAS | NAX | H1 | 126.1° | 126.4° |
| CAS | CAT | NAZ | 106.7° | 106.9° |
| CAS | CAT | CAU | 120.2° | 119.5° |
| NAX | CAY | NAZ | 110.1° | 110.1° |
| NAX | CAY | HAY1 | 125.0° | 124.9° |
| CAY | NAX | H1 | 126.1° | 126.3° |
| CAY | NAZ | CAT | 108.1° | 109.7° |
| NAZ | CAY | HAY1 | 124.9° | 125.0° |
| NAZ | CAT | CAU | 133.1° | 133.6° |
| CAT | CAU | CAV | 119.7° | 119.9° |
| CAT | CAU | HAU1 | 120.2° | 120.0° |
| CAU | CAV | CAW | 120.4° | 120.7° |
| CAV | CAU | HAU1 | 120.2° | 120.1° |
| CAU | CAV | HAV1 | 119.8° | 119.7° |
| CAW | CAV | HAV1 | 119.8° | 119.6° |
| CAV | CAW | HAW1 | 119.9° | 119.8° |
| HAQ1 | CAQ | HAQ2 | 109.5° | 109.5° |
| HBA2 | CBA | HBA3 | 109.5° | 109.5° |
| HBA2 | CBA | HBA1 | 109.5° | 109.5° |
| HBA3 | CBA | HBA1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAA | CAB | HAA1 | 180.0° | 179.7° |
| CAA | CAF | FAH | CAE | 179.3° | 180.0° |
| CAA | CAF | CAE | OAI | 179.9° | 180.0° |
| CAA | CAF | CAE | CAD | 2.0° | 0.0° |
| CAF | CAA | CAB | CAC | 1.8° | 0.0° |
| CAF | CAA | CAB | CAJ | 179.8° | 180.0° |
| CAB | CAA | CAF | FAH | 179.7° | 180.0° |
| CAB | CAA | CAF | CAE | 0.5° | 0.0° |
| CAA | CAB | CAC | CAD | 0.5° | 0.0° |
| CAA | CAB | CAC | CAJ | 178.4° | 180.0° |
| CAA | CAB | CAJ | CAK | 169.9° | 6.0° |
| CAA | CAB | CAC | HAC1 | 179.6° | 179.9° |
| CAA | CAB | CAJ | HAJ2 | 10.0° | 174.0° |
| FAH | CAF | CAE | OAI | 0.6° | 0.1° |
| FAH | CAF | CAE | CAD | 177.3° | 180.0° |
| FAH | CAF | CAA | HAA1 | 0.3° | 0.3° |
| CAF | CAE | OAI | CAD | 177.8° | 180.0° |
| CAF | CAE | CAD | FAG | 178.9° | 179.9° |
| CAF | CAE | CAD | CAC | 3.3° | 0.0° |
| CAE | CAF | CAA | HAA1 | 179.5° | 179.7° |
| CAF | CAE | OAI | HAI1 | 180.0° | 90.0° |
| OAI | CAE | CAD | FAG | 1.1° | 0.0° |
| OAI | CAE | CAD | CAC | 178.9° | 180.0° |
| CAE | CAD | FAG | CAC | 177.8° | 179.9° |
| CAE | CAD | CAC | CAB | 2.1° | 0.0° |
| CAE | CAD | CAC | HAC1 | 177.9° | 179.9° |
| CAD | CAE | OAI | HAI1 | 2.2° | 90.0° |
| FAG | CAD | CAC | CAB | 179.8° | 179.9° |
| FAG | CAD | CAC | HAC1 | 0.2° | 0.0° |
| CAD | CAC | CAB | HAC1 | 180.0° | 179.9° |
| CAD | CAC | CAB | CAJ | 178.9° | 180.0° |
| CAC | CAB | CAJ | CAK | 11.6° | 173.9° |
| CAC | CAB | CAA | HAA1 | 178.2° | 179.7° |
| CAC | CAB | CAJ | HAJ2 | 168.4° | 6.1° |
| CAB | CAJ | CAK | HAJ2 | 180.0° | 180.0° |
| CAB | CAJ | CAK | CAO | 176.1° | 174.9° |
| CAB | CAJ | CAK | NAL | 7.1° | 4.8° |
| CAJ | CAB | CAA | HAA1 | 0.2° | 0.3° |
| CAJ | CAB | CAC | HAC1 | 1.2° | 0.0° |
| CAJ | CAK | CAO | NAL | 177.4° | 179.8° |
| CAJ | CAK | CAO | OAP | 3.7° | 0.1° |
| CAJ | CAK | CAO | NAN | 178.2° | 180.0° |
| CAJ | CAK | NAL | CAM | 177.8° | 180.0° |
| CAK | CAO | OAP | NAN | 177.8° | 179.9° |
| CAO | CAK | NAL | CAM | 0.5° | 0.2° |
| CAK | CAO | NAN | CAM | 0.7° | 0.2° |
| CAK | CAO | NAN | CAQ | 178.1° | 179.9° |
| CAO | CAK | CAJ | HAJ2 | 3.9° | 5.1° |
| NAL | CAK | CAO | OAP | 178.9° | 179.8° |
| NAL | CAK | CAO | NAN | 0.8° | 0.3° |
| CAK | NAL | CAM | CBA | 178.3° | 179.8° |
| CAK | NAL | CAM | NAN | 0.1° | 0.1° |
| NAL | CAK | CAJ | HAJ2 | 173.0° | 175.2° |
| OAP | CAO | NAN | CAM | 178.9° | 179.9° |
| OAP | CAO | NAN | CAQ | 0.0° | 0.0° |
| CAO | NAN | CAM | NAL | 0.4° | 0.1° |
| CAO | NAN | CAM | CBA | 178.8° | 180.0° |
| CAO | NAN | CAM | CAQ | 178.8° | 179.9° |
| CAO | NAN | CAQ | CAR | 78.7° | 90.1° |
| CAO | NAN | CAQ | HAQ1 | 41.8° | 150.0° |
| CAO | NAN | CAQ | HAQ2 | 160.9° | 29.9° |
| NAL | CAM | CBA | NAN | 178.2° | 179.9° |
| NAL | CAM | NAN | CAQ | 178.5° | 179.9° |
| NAL | CAM | CBA | HBA2 | 0.0° | 90.0° |
| NAL | CAM | CBA | HBA3 | 120.0° | 30.0° |
| NAL | CAM | CBA | HBA1 | 120.0° | 150.0° |
| CBA | CAM | NAN | CAQ | 0.1° | 0.1° |
| CAM | CBA | HBA2 | HBA3 | 120.0° | 120.0° |
| CAM | CBA | HBA2 | HBA1 | 120.0° | 120.0° |
| CAM | CBA | HBA3 | HBA1 | 120.0° | 120.0° |
| CAM | NAN | CAQ | CAR | 99.9° | 90.0° |
| CAM | NAN | CAQ | HAQ1 | 139.6° | 29.9° |
| CAM | NAN | CAQ | HAQ2 | 20.5° | 150.0° |
| NAN | CAM | CBA | HBA2 | 178.1° | 90.1° |
| NAN | CAM | CBA | HBA3 | 58.1° | 149.9° |
| NAN | CAM | CBA | HBA1 | 61.9° | 30.0° |
| NAN | CAQ | CAR | HAQ1 | 120.4° | 120.0° |
| NAN | CAQ | CAR | HAQ2 | 120.4° | 120.0° |
| NAN | CAQ | CAR | CAS | 163.3° | 80.0° |
| NAN | CAQ | CAR | CAW | 18.8° | 100.3° |
| NAN | CAQ | HAQ1 | HAQ2 | 118.7° | 120.0° |
| CAQ | CAR | CAS | CAW | 178.0° | 179.7° |
| CAQ | CAR | CAS | NAX | 0.0° | 0.1° |
| CAQ | CAR | CAS | CAT | 179.7° | 180.0° |
| CAQ | CAR | CAW | CAV | 180.0° | 179.8° |
| CAR | CAQ | HAQ1 | HAQ2 | 118.7° | 120.0° |
| CAQ | CAR | CAW | HAW1 | 0.0° | 0.0° |
| CAR | CAS | NAX | CAT | 179.7° | 179.9° |
| CAR | CAS | NAX | CAY | 178.7° | 180.0° |
| CAR | CAS | CAT | NAZ | 178.6° | 180.0° |
| CAR | CAS | CAT | CAU | 0.8° | 0.1° |
| CAS | CAR | CAW | CAV | 2.1° | 0.5° |
| CAS | CAR | CAQ | HAQ1 | 42.8° | 160.0° |
| CAS | CAR | CAQ | HAQ2 | 76.3° | 40.0° |
| CAS | CAR | CAW | HAW1 | 178.0° | 179.7° |
| CAR | CAS | NAX | H1 | 1.2° | 0.1° |
| CAW | CAR | CAS | NAX | 178.0° | 179.8° |
| CAW | CAR | CAS | CAT | 1.7° | 0.3° |
| CAR | CAW | CAV | CAU | 1.6° | 0.5° |
| CAR | CAW | CAV | HAW1 | 180.0° | 179.8° |
| CAW | CAR | CAQ | HAQ1 | 139.2° | 19.7° |
| CAW | CAR | CAQ | HAQ2 | 101.6° | 139.8° |
| CAR | CAW | CAV | HAV1 | 178.4° | 179.7° |
| CAS | NAX | CAY | H1 | 180.0° | 180.0° |
| CAS | NAX | CAY | NAZ | 0.8° | 0.1° |
| NAX | CAS | CAT | NAZ | 1.7° | 0.1° |
| NAX | CAS | CAT | CAU | 178.9° | 180.0° |
| CAS | NAX | CAY | HAY1 | 179.2° | 180.0° |
| CAT | CAS | NAX | CAY | 1.6° | 0.1° |
| CAS | CAT | NAZ | CAY | 1.2° | 0.0° |
| CAS | CAT | NAZ | CAU | 179.3° | 179.9° |
| CAS | CAT | CAU | CAV | 0.4° | 0.0° |
| CAS | CAT | CAU | HAU1 | 179.7° | 179.9° |
| CAT | CAS | NAX | H1 | 178.5° | 179.9° |
| NAX | CAY | NAZ | HAY1 | 180.0° | 180.0° |
| NAX | CAY | NAZ | CAT | 0.2° | 0.0° |
| CAY | NAZ | CAT | CAU | 179.5° | 180.0° |
| NAZ | CAY | NAX | H1 | 179.2° | 180.0° |
| NAZ | CAT | CAU | CAV | 178.9° | 179.9° |
| NAZ | CAT | CAU | HAU1 | 1.1° | 0.0° |
| CAT | NAZ | CAY | HAY1 | 179.7° | 180.0° |
| CAT | CAU | CAV | HAU1 | 180.0° | 179.9° |
| CAT | CAU | CAV | CAW | 0.7° | 0.2° |
| CAT | CAU | CAV | HAV1 | 179.3° | 180.0° |
| CAU | CAV | CAW | HAV1 | 180.0° | 179.8° |
| CAU | CAV | CAW | HAW1 | 178.4° | 179.8° |
| CAW | CAV | CAU | HAU1 | 179.3° | 179.7° |
| HAU1 | CAU | CAV | HAV1 | 0.7° | 0.0° |
| HAV1 | CAV | CAW | HAW1 | 1.6° | 0.0° |
| HAY1 | CAY | NAX | H1 | 0.8° | 0.0° |
| HBA2 | CBA | HBA3 | HBA1 | 120.0° | 120.0° |
