A1ATQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAI | doub | 1.36Å | 1.37Å | Aromatic |
| CAH | CAG | sing | 1.41Å | 1.39Å | Aromatic |
| CAN | CAG | doub | 1.40Å | 1.41Å | Aromatic |
| CAN | CAM | sing | 1.36Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.42Å | 1.41Å | Aromatic |
| CAM | CAL | doub | 1.39Å | 1.41Å | Aromatic |
| CBE | CBD | doub | 1.38Å | 1.39Å | Aromatic |
| CBE | CBF | sing | 1.38Å | 1.39Å | Aromatic |
| CBD | CBC | sing | 1.39Å | 1.38Å | Aromatic |
| CBF | CBG | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAA | doub | 1.36Å | 1.38Å | Aromatic |
| CAF | CAA | sing | 1.41Å | 1.43Å | Aromatic |
| CAF | CAK | doub | 1.40Å | 1.41Å | Aromatic |
| CAL | CAK | sing | 1.36Å | 1.42Å | Aromatic |
| CBC | OBB | sing | 1.36Å | 1.36Å | |
| CBC | CBH | doub | 1.39Å | 1.39Å | Aromatic |
| CAA | SAB | sing | 1.76Å | 1.73Å | |
| CBG | CBH | sing | 1.38Å | 1.38Å | Aromatic |
| OBB | CBA | sing | 1.36Å | 1.36Å | |
| CAZ | CBA | doub | 1.39Å | 1.40Å | Aromatic |
| CAZ | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | CAV | sing | 1.41Å | 1.38Å | Aromatic |
| CAY | CAX | doub | 1.39Å | 1.38Å | Aromatic |
| SAB | OAC | doub | 1.42Å | 1.53Å | |
| SAB | OAD | doub | 1.42Å | 1.49Å | |
| SAB | NAE | sing | 1.66Å | 1.62Å | |
| CAV | CAU | sing | 1.47Å | 1.43Å | |
| CAV | CAW | doub | 1.40Å | 1.42Å | Aromatic |
| SAP | CAQ | sing | 1.78Å | 1.80Å | |
| SAP | CAO | sing | 1.77Å | 1.76Å | |
| CAU | CAQ | doub | 1.36Å | 1.37Å | |
| CAX | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAQ | CAR | sing | 1.47Å | 1.36Å | |
| CAO | NAE | sing | 1.37Å | 1.29Å | |
| CAO | NAS | doub | 1.31Å | 1.38Å | |
| CAR | NAS | sing | 1.32Å | 1.38Å | |
| CAR | OAT | doub | 1.22Å | 1.25Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAJ | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.08Å | 1.08Å | |
| CAM | H6 | sing | 1.08Å | 1.08Å | |
| CAN | H7 | sing | 1.08Å | 1.08Å | |
| CAU | H8 | sing | 1.08Å | 1.08Å | |
| CAW | H10 | sing | 1.08Å | 1.08Å | |
| CAX | H11 | sing | 1.08Å | 1.08Å | |
| CAY | H12 | sing | 1.08Å | 1.08Å | |
| CAZ | H13 | sing | 1.08Å | 1.08Å | |
| CBD | H14 | sing | 1.08Å | 1.08Å | |
| CBE | H15 | sing | 1.08Å | 1.08Å | |
| CBF | H16 | sing | 1.08Å | 1.08Å | |
| CBG | H17 | sing | 1.08Å | 1.08Å | |
| CBH | H18 | sing | 1.08Å | 1.08Å | |
| NAE | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAH | CAG | 118.8° | 119.6° |
| CAH | CAI | CAJ | 121.2° | 121.0° |
| CAI | CAH | H1 | 120.6° | 120.2° |
| CAH | CAI | H2 | 119.4° | 119.5° |
| CAH | CAG | CAN | 116.8° | 121.3° |
| CAH | CAG | CAF | 121.6° | 119.3° |
| CAG | CAH | H1 | 120.6° | 120.2° |
| CAG | CAN | CAM | 118.7° | 119.6° |
| CAN | CAG | CAF | 121.6° | 119.4° |
| CAG | CAN | H7 | 120.6° | 120.2° |
| CAN | CAM | CAL | 121.9° | 121.0° |
| CAN | CAM | H6 | 119.0° | 119.5° |
| CAM | CAN | H7 | 120.6° | 120.2° |
| CAI | CAJ | CAA | 121.2° | 121.0° |
| CAJ | CAI | H2 | 119.4° | 119.5° |
| CAI | CAJ | H3 | 119.4° | 119.5° |
| CAG | CAF | CAA | 118.6° | 119.4° |
| CAG | CAF | CAK | 118.1° | 119.3° |
| CAM | CAL | CAK | 117.5° | 121.0° |
| CAM | CAL | H5 | 121.2° | 119.4° |
| CAL | CAM | H6 | 119.0° | 119.5° |
| CBD | CBE | CBF | 121.2° | 120.1° |
| CBE | CBD | CBC | 121.1° | 120.0° |
| CBE | CBD | H14 | 119.5° | 120.0° |
| CBD | CBE | H15 | 119.4° | 120.0° |
| CBE | CBF | CBG | 118.8° | 120.1° |
| CBF | CBE | H15 | 119.4° | 120.0° |
| CBE | CBF | H16 | 120.6° | 120.0° |
| CBD | CBC | OBB | 119.7° | 120.1° |
| CBD | CBC | CBH | 116.7° | 119.8° |
| CBC | CBD | H14 | 119.5° | 120.0° |
| CBF | CBG | CBH | 118.1° | 120.1° |
| CBG | CBF | H16 | 120.6° | 119.9° |
| CBF | CBG | H17 | 120.9° | 120.0° |
| CAJ | CAA | CAF | 118.5° | 119.6° |
| CAJ | CAA | SAB | 115.4° | 120.2° |
| CAA | CAJ | H3 | 119.4° | 119.5° |
| CAA | CAF | CAK | 123.3° | 121.3° |
| CAF | CAA | SAB | 125.9° | 120.2° |
| CAF | CAK | CAL | 122.1° | 119.6° |
| CAF | CAK | H4 | 118.9° | 120.2° |
| CAL | CAK | H4 | 119.0° | 120.1° |
| CAK | CAL | H5 | 121.2° | 119.5° |
| OBB | CBC | CBH | 123.4° | 120.1° |
| CBC | OBB | CBA | 121.7° | 117.9° |
| CBC | CBH | CBG | 124.0° | 120.0° |
| CBC | CBH | H18 | 118.0° | 120.0° |
| CAA | SAB | OAC | 107.5° | 106.4° |
| CAA | SAB | OAD | 106.4° | 106.4° |
| CAA | SAB | NAE | 107.1° | 107.2° |
| CBH | CBG | H17 | 121.0° | 119.9° |
| CBG | CBH | H18 | 118.0° | 120.1° |
| OBB | CBA | CAZ | 119.8° | 120.2° |
| OBB | CBA | CAV | 117.0° | 120.2° |
| CBA | CAZ | CAY | 118.1° | 120.1° |
| CAZ | CBA | CAV | 123.2° | 119.7° |
| CBA | CAZ | H13 | 121.0° | 120.0° |
| CAZ | CAY | CAX | 120.4° | 120.5° |
| CAZ | CAY | H12 | 119.8° | 119.8° |
| CAY | CAZ | H13 | 121.0° | 119.9° |
| CBA | CAV | CAU | 120.3° | 120.2° |
| CBA | CAV | CAW | 117.4° | 119.6° |
| CAY | CAX | CAW | 121.0° | 120.3° |
| CAY | CAX | H11 | 119.5° | 119.8° |
| CAX | CAY | H12 | 119.8° | 119.8° |
| OAC | SAB | OAD | 118.0° | 123.2° |
| OAC | SAB | NAE | 109.0° | 106.4° |
| OAD | SAB | NAE | 108.3° | 106.4° |
| SAB | NAE | CAO | 124.0° | 120.0° |
| SAB | NAE | H19 | 118.0° | 120.0° |
| CAU | CAV | CAW | 122.1° | 120.2° |
| CAV | CAU | CAQ | 124.2° | 120.0° |
| CAV | CAU | H8 | 117.9° | 120.0° |
| CAV | CAW | CAX | 119.8° | 119.9° |
| CAV | CAW | H10 | 120.1° | 120.1° |
| CAQ | SAP | CAO | 90.7° | 94.3° |
| SAP | CAQ | CAU | 127.9° | 128.2° |
| SAP | CAQ | CAR | 106.8° | 103.5° |
| SAP | CAO | NAE | 126.8° | 126.5° |
| SAP | CAO | NAS | 111.9° | 107.0° |
| CAU | CAQ | CAR | 125.1° | 128.2° |
| CAQ | CAU | H8 | 117.9° | 120.0° |
| CAX | CAW | H10 | 120.1° | 120.1° |
| CAW | CAX | H11 | 119.5° | 119.9° |
| CAQ | CAR | NAS | 119.4° | 114.7° |
| CAQ | CAR | OAT | 122.9° | 122.7° |
| NAE | CAO | NAS | 120.9° | 126.5° |
| CAO | NAE | H19 | 118.0° | 120.0° |
| CAO | NAS | CAR | 111.0° | 120.4° |
| NAS | CAR | OAT | 117.6° | 122.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAH | CAG | H1 | 180.0° | 179.7° |
| CAI | CAH | CAG | CAN | 176.3° | 180.0° |
| CAH | CAI | CAJ | H2 | 180.0° | 179.7° |
| CAI | CAH | CAG | CAF | 0.8° | 0.0° |
| CAH | CAI | CAJ | CAA | 0.6° | 0.6° |
| CAH | CAI | CAJ | H3 | 179.4° | 180.0° |
| CAH | CAG | CAN | CAF | 177.1° | 180.0° |
| CAH | CAG | CAN | CAM | 179.5° | 180.0° |
| CAG | CAH | CAI | CAJ | 1.0° | 0.3° |
| CAH | CAG | CAF | CAA | 0.9° | 0.0° |
| CAH | CAG | CAF | CAK | 178.2° | 180.0° |
| CAG | CAH | CAI | H2 | 179.0° | 180.0° |
| CAH | CAG | CAN | H7 | 0.5° | 0.1° |
| CAG | CAN | CAM | H7 | 180.0° | 179.9° |
| CAG | CAN | CAM | CAL | 2.9° | 0.1° |
| CAN | CAG | CAF | CAA | 177.9° | 179.9° |
| CAN | CAG | CAF | CAK | 1.3° | 0.0° |
| CAN | CAG | CAH | H1 | 3.7° | 0.3° |
| CAG | CAN | CAM | H6 | 177.1° | 179.9° |
| CAM | CAN | CAG | CAF | 3.4° | 0.0° |
| CAN | CAM | CAL | H6 | 180.0° | 180.0° |
| CAN | CAM | CAL | CAK | 0.2° | 0.0° |
| CAN | CAM | CAL | H5 | 179.8° | 180.0° |
| CAI | CAJ | CAA | H3 | 180.0° | 179.4° |
| CAI | CAJ | CAA | CAF | 2.3° | 0.5° |
| CAI | CAJ | CAA | SAB | 178.3° | 179.7° |
| CAJ | CAI | CAH | H1 | 179.0° | 180.0° |
| CAG | CAF | CAA | CAJ | 2.5° | 0.2° |
| CAG | CAF | CAA | CAK | 179.1° | 179.9° |
| CAG | CAF | CAK | CAL | 1.6° | 0.0° |
| CAG | CAF | CAA | SAB | 178.0° | 180.0° |
| CAF | CAG | CAH | H1 | 179.2° | 179.7° |
| CAG | CAF | CAK | H4 | 178.4° | 179.9° |
| CAF | CAG | CAN | H7 | 176.5° | 180.0° |
| CAM | CAL | CAK | CAF | 2.1° | 0.0° |
| CAM | CAL | CAK | H5 | 180.0° | 180.0° |
| CAM | CAL | CAK | H4 | 177.9° | 179.9° |
| CAL | CAM | CAN | H7 | 177.1° | 180.0° |
| CBD | CBE | CBF | H15 | 180.0° | 180.0° |
| CBE | CBD | CBC | H14 | 180.0° | 180.0° |
| CBD | CBE | CBF | CBG | 1.2° | 0.0° |
| CBE | CBD | CBC | OBB | 178.5° | 180.0° |
| CBE | CBD | CBC | CBH | 1.6° | 0.3° |
| CBD | CBE | CBF | H16 | 178.8° | 180.0° |
| CBF | CBE | CBD | CBC | 0.7° | 0.0° |
| CBE | CBF | CBG | H16 | 180.0° | 180.0° |
| CBE | CBF | CBG | CBH | 2.7° | 0.3° |
| CBF | CBE | CBD | H14 | 179.4° | 180.0° |
| CBE | CBF | CBG | H17 | 177.3° | 179.9° |
| CBD | CBC | OBB | CBH | 176.7° | 179.6° |
| CBD | CBC | CBH | CBG | 3.3° | 0.6° |
| CBD | CBC | OBB | CBA | 127.9° | 76.4° |
| CBC | CBD | CBE | H15 | 179.3° | 180.0° |
| CBD | CBC | CBH | H18 | 176.7° | 179.8° |
| CBF | CBG | CBH | CBC | 3.9° | 0.6° |
| CBF | CBG | CBH | H17 | 180.0° | 179.8° |
| CBG | CBF | CBE | H15 | 178.8° | 179.9° |
| CBF | CBG | CBH | H18 | 176.2° | 179.8° |
| CAJ | CAA | CAF | SAB | 175.5° | 179.7° |
| CAJ | CAA | CAF | CAK | 176.6° | 179.7° |
| CAJ | CAA | SAB | OAC | 10.6° | 3.0° |
| CAJ | CAA | SAB | OAD | 137.9° | 130.0° |
| CAJ | CAA | SAB | NAE | 106.4° | 116.5° |
| CAA | CAJ | CAI | H2 | 179.4° | 179.7° |
| CAA | CAF | CAK | CAL | 179.3° | 180.0° |
| CAF | CAA | SAB | OAC | 173.7° | 177.3° |
| CAF | CAA | SAB | OAD | 46.4° | 49.8° |
| CAF | CAA | SAB | NAE | 69.2° | 63.8° |
| CAF | CAA | CAJ | H3 | 177.7° | 179.9° |
| CAA | CAF | CAK | H4 | 0.7° | 0.1° |
| CAF | CAK | CAL | H4 | 180.0° | 179.9° |
| CAK | CAF | CAA | SAB | 1.1° | 0.0° |
| CAF | CAK | CAL | H5 | 177.9° | 180.0° |
| CAK | CAL | CAM | H6 | 179.8° | 180.0° |
| OBB | CBC | CBH | CBG | 179.9° | 179.8° |
| CBC | OBB | CBA | CAZ | 25.4° | 5.7° |
| CBC | OBB | CBA | CAV | 157.0° | 174.9° |
| OBB | CBC | CBD | H14 | 1.5° | 0.1° |
| OBB | CBC | CBH | H18 | 0.1° | 0.1° |
| CBC | CBH | CBG | H18 | 180.0° | 179.6° |
| CBH | CBC | OBB | CBA | 55.4° | 104.0° |
| CBH | CBC | CBD | H14 | 178.4° | 179.7° |
| CBC | CBH | CBG | H17 | 176.1° | 179.6° |
| CAA | SAB | OAC | OAD | 120.2° | 123.0° |
| CAA | SAB | OAC | NAE | 115.8° | 114.1° |
| CAA | SAB | OAD | NAE | 114.9° | 114.1° |
| CAA | SAB | NAE | CAO | 77.1° | 64.5° |
| SAB | CAA | CAJ | H3 | 1.7° | 0.3° |
| CAA | SAB | NAE | H19 | 103.0° | 115.5° |
| CBH | CBG | CBF | H16 | 177.3° | 179.7° |
| OBB | CBA | CAZ | CAV | 177.4° | 179.5° |
| OBB | CBA | CAZ | CAY | 178.8° | 180.0° |
| OBB | CBA | CAV | CAU | 4.1° | 0.2° |
| OBB | CBA | CAV | CAW | 179.5° | 180.0° |
| OBB | CBA | CAZ | H13 | 1.2° | 0.5° |
| CBA | CAZ | CAY | H13 | 180.0° | 179.5° |
| CBA | CAZ | CAY | CAX | 1.6° | 0.3° |
| CAZ | CBA | CAV | CAU | 178.4° | 179.7° |
| CAZ | CBA | CAV | CAW | 3.0° | 0.5° |
| CBA | CAZ | CAY | H12 | 178.3° | 179.7° |
| CAY | CAZ | CBA | CAV | 1.4° | 0.5° |
| CAZ | CAY | CAX | H12 | 180.0° | 180.0° |
| CAZ | CAY | CAX | CAW | 2.9° | 0.1° |
| CAZ | CAY | CAX | H11 | 177.1° | 180.0° |
| CBA | CAV | CAU | CAW | 175.2° | 179.8° |
| CBA | CAV | CAU | CAQ | 138.4° | 156.4° |
| CBA | CAV | CAW | CAX | 1.7° | 0.3° |
| CBA | CAV | CAU | H8 | 41.6° | 23.7° |
| CBA | CAV | CAW | H10 | 178.3° | 179.8° |
| CAV | CBA | CAZ | H13 | 178.6° | 180.0° |
| CAY | CAX | CAW | CAV | 1.2° | 0.0° |
| CAY | CAX | CAW | H11 | 180.0° | 180.0° |
| CAY | CAX | CAW | H10 | 178.8° | 180.0° |
| CAX | CAY | CAZ | H13 | 178.3° | 179.8° |
| OAC | SAB | OAD | NAE | 124.4° | 123.0° |
| OAC | SAB | NAE | CAO | 38.9° | 49.0° |
| OAC | SAB | NAE | H19 | 141.0° | 131.0° |
| OAD | SAB | NAE | CAO | 168.5° | 178.0° |
| OAD | SAB | NAE | H19 | 11.5° | 2.0° |
| SAB | NAE | CAO | SAP | 21.3° | 175.3° |
| SAB | NAE | CAO | H19 | 180.0° | 180.0° |
| SAB | NAE | CAO | NAS | 166.5° | 5.0° |
| CAV | CAU | CAQ | SAP | 1.7° | 7.6° |
| CAV | CAU | CAQ | H8 | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 177.0° | 180.0° |
| CAV | CAU | CAQ | CAR | 176.2° | 172.5° |
| CAU | CAV | CAW | H10 | 3.0° | 0.0° |
| CAW | CAV | CAU | CAQ | 46.4° | 23.8° |
| CAV | CAW | CAX | H10 | 180.0° | 180.0° |
| CAW | CAV | CAU | H8 | 133.6° | 156.1° |
| CAV | CAW | CAX | H11 | 178.8° | 180.0° |
| SAP | CAQ | CAU | CAR | 174.5° | 179.9° |
| CAQ | SAP | CAO | NAE | 176.3° | 180.0° |
| CAQ | SAP | CAO | NAS | 3.5° | 0.3° |
| SAP | CAQ | CAR | NAS | 4.4° | 0.0° |
| SAP | CAQ | CAR | OAT | 179.3° | 179.9° |
| SAP | CAQ | CAU | H8 | 178.3° | 172.4° |
| CAO | SAP | CAQ | CAU | 179.5° | 179.9° |
| CAO | SAP | CAQ | CAR | 4.2° | 0.2° |
| SAP | CAO | NAE | NAS | 172.2° | 179.6° |
| SAP | CAO | NAS | CAR | 1.8° | 0.3° |
| SAP | CAO | NAE | H19 | 158.7° | 4.7° |
| CAU | CAQ | CAR | NAS | 179.9° | 179.9° |
| CAU | CAQ | CAR | OAT | 3.8° | 0.0° |
| CAW | CAX | CAY | H12 | 177.1° | 180.0° |
| CAQ | CAR | NAS | CAO | 1.9° | 0.2° |
| CAQ | CAR | NAS | OAT | 176.5° | 179.9° |
| CAR | CAQ | CAU | H8 | 3.8° | 7.4° |
| NAE | CAO | NAS | CAR | 175.0° | 180.0° |
| CAO | NAS | CAR | OAT | 178.4° | 179.9° |
| NAS | CAO | NAE | H19 | 13.5° | 175.0° |
| H1 | CAH | CAI | H2 | 1.0° | 0.3° |
| H2 | CAI | CAJ | H3 | 0.6° | 0.3° |
| H4 | CAK | CAL | H5 | 2.1° | 0.1° |
| H5 | CAL | CAM | H6 | 0.2° | 0.0° |
| H6 | CAM | CAN | H7 | 2.9° | 0.0° |
| H10 | CAW | CAX | H11 | 1.3° | 0.0° |
| H11 | CAX | CAY | H12 | 3.0° | 0.0° |
| H12 | CAY | CAZ | H13 | 1.7° | 0.3° |
| H14 | CBD | CBE | H15 | 0.6° | 0.0° |
| H15 | CBE | CBF | H16 | 1.2° | 0.0° |
| H16 | CBF | CBG | H17 | 2.7° | 0.1° |
| H17 | CBG | CBH | H18 | 3.8° | 0.0° |
