A1L61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAR | sing | 1.51Å | 1.50Å | |
| CAB | CAR | sing | 1.51Å | 1.50Å | |
| CAR | CAK | doub | 1.31Å | 1.33Å | |
| CAK | CAN | sing | 1.51Å | 1.50Å | |
| CAN | CAW | sing | 1.51Å | 1.51Å | |
| CAA | OAO | sing | 1.43Å | 1.42Å | |
| OAO | CAX | sing | 1.36Å | 1.38Å | |
| CAW | CAX | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CBC | sing | 1.40Å | 1.44Å | Aromatic |
| CAX | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| OAF | CAY | doub | 1.22Å | 1.23Å | |
| CBC | CAY | sing | 1.48Å | 1.51Å | |
| CBC | CAZ | doub | 1.40Å | 1.41Å | Aromatic |
| CAY | CBB | sing | 1.47Å | 1.49Å | |
| CAS | OAG | sing | 1.36Å | 1.36Å | |
| CAS | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| OAH | CAT | sing | 1.36Å | 1.37Å | |
| CAZ | CAL | sing | 1.39Å | 1.38Å | Aromatic |
| CAZ | OAQ | sing | 1.35Å | 1.39Å | |
| CBB | CAT | doub | 1.40Å | 1.42Å | Aromatic |
| CBB | CBA | sing | 1.41Å | 1.40Å | Aromatic |
| CAT | CAV | sing | 1.39Å | 1.41Å | Aromatic |
| OAQ | CBA | sing | 1.35Å | 1.38Å | |
| CBA | CAM | doub | 1.39Å | 1.38Å | Aromatic |
| CAV | CAI | sing | 1.48Å | 1.45Å | |
| CAV | CAU | doub | 1.40Å | 1.41Å | Aromatic |
| CAI | CAJ | doub | 1.33Å | 1.33Å | |
| CAM | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| CAU | OAP | sing | 1.36Å | 1.37Å | |
| CAJ | CBD | sing | 1.51Å | 1.50Å | |
| OAP | CBD | sing | 1.43Å | 1.47Å | |
| CBD | CAE | sing | 1.53Å | 1.52Å | |
| CBD | CAD | sing | 1.53Å | 1.52Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| OAH | H10 | sing | 0.97Å | 0.95Å | |
| CAI | H11 | sing | 1.08Å | 1.08Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.09Å | 1.10Å | |
| CAD | H14 | sing | 1.09Å | 1.10Å | |
| CAD | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.09Å | 1.10Å | |
| CAE | H17 | sing | 1.09Å | 1.10Å | |
| CAE | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| OAG | H21 | sing | 0.97Å | 0.95Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å | |
| CAA | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAR | CAB | 114.6° | 120.0° |
| CAC | CAR | CAK | 122.9° | 120.0° |
| CAR | CAC | H4 | 109.5° | 109.4° |
| CAR | CAC | H5 | 109.5° | 109.5° |
| CAR | CAC | H6 | 109.5° | 109.4° |
| CAB | CAR | CAK | 122.5° | 120.0° |
| CAR | CAB | H1 | 109.5° | 109.5° |
| CAR | CAB | H2 | 109.5° | 109.5° |
| CAR | CAB | H3 | 109.4° | 109.5° |
| CAR | CAK | CAN | 127.9° | 120.0° |
| CAR | CAK | H7 | 116.0° | 120.0° |
| CAK | CAN | CAW | 111.8° | 109.5° |
| CAN | CAK | H7 | 116.0° | 119.9° |
| CAK | CAN | H8 | 108.9° | 109.4° |
| CAK | CAN | H9 | 108.9° | 109.5° |
| CAN | CAW | CAX | 117.9° | 120.2° |
| CAN | CAW | CBC | 123.4° | 120.2° |
| CAW | CAN | H8 | 108.9° | 109.5° |
| CAW | CAN | H9 | 108.9° | 109.5° |
| CAA | OAO | CAX | 115.3° | 117.0° |
| OAO | CAA | H22 | 109.5° | 109.5° |
| OAO | CAA | H23 | 109.5° | 109.5° |
| OAO | CAA | H24 | 109.5° | 109.5° |
| OAO | CAX | CAW | 119.4° | 120.1° |
| OAO | CAX | CAS | 118.8° | 120.0° |
| CAX | CAW | CBC | 118.6° | 119.7° |
| CAW | CAX | CAS | 121.8° | 119.9° |
| CAW | CBC | CAY | 124.4° | 120.9° |
| CAW | CBC | CAZ | 117.3° | 120.6° |
| CAX | CAS | OAG | 120.9° | 119.7° |
| CAX | CAS | CAL | 120.2° | 120.6° |
| OAF | CAY | CBC | 122.5° | 122.1° |
| OAF | CAY | CBB | 121.1° | 122.0° |
| CAY | CBC | CAZ | 118.3° | 118.5° |
| CBC | CAY | CBB | 116.3° | 115.9° |
| CBC | CAZ | CAL | 122.8° | 119.1° |
| CBC | CAZ | OAQ | 122.5° | 121.0° |
| CAY | CBB | CAT | 122.0° | 120.9° |
| CAY | CBB | CBA | 120.0° | 118.5° |
| OAG | CAS | CAL | 118.8° | 119.7° |
| CAS | OAG | H21 | 109.5° | 114.0° |
| CAS | CAL | CAZ | 119.2° | 120.1° |
| CAS | CAL | H20 | 120.4° | 119.9° |
| OAH | CAT | CBB | 120.6° | 120.4° |
| OAH | CAT | CAV | 119.2° | 120.5° |
| CAT | OAH | H10 | 109.5° | 114.0° |
| CAL | CAZ | OAQ | 114.7° | 119.9° |
| CAZ | CAL | H20 | 120.4° | 119.9° |
| CAZ | OAQ | CBA | 121.0° | 122.0° |
| CAT | CBB | CBA | 118.0° | 120.6° |
| CBB | CAT | CAV | 120.2° | 119.1° |
| CBB | CBA | OAQ | 121.9° | 120.9° |
| CBB | CBA | CAM | 122.7° | 119.4° |
| CAT | CAV | CAI | 123.3° | 121.3° |
| CAT | CAV | CAU | 118.6° | 120.2° |
| OAQ | CBA | CAM | 115.4° | 119.7° |
| CBA | CAM | CAU | 118.4° | 120.3° |
| CBA | CAM | H19 | 120.8° | 119.9° |
| CAI | CAV | CAU | 118.0° | 118.5° |
| CAV | CAI | CAJ | 120.2° | 118.0° |
| CAV | CAI | H11 | 119.9° | 121.0° |
| CAV | CAU | CAM | 122.1° | 120.4° |
| CAV | CAU | OAP | 120.8° | 118.6° |
| CAI | CAJ | CBD | 122.4° | 120.0° |
| CAJ | CAI | H11 | 119.9° | 121.0° |
| CAI | CAJ | H12 | 118.8° | 120.0° |
| CAM | CAU | OAP | 116.9° | 121.0° |
| CAU | CAM | H19 | 120.8° | 119.9° |
| CAU | OAP | CBD | 118.9° | 117.1° |
| CAJ | CBD | OAP | 111.3° | 110.6° |
| CAJ | CBD | CAE | 111.0° | 109.3° |
| CAJ | CBD | CAD | 111.6° | 109.2° |
| CBD | CAJ | H12 | 118.8° | 120.0° |
| OAP | CBD | CAE | 105.5° | 109.3° |
| OAP | CBD | CAD | 105.7° | 109.2° |
| CAE | CBD | CAD | 111.4° | 109.3° |
| CBD | CAE | H16 | 109.5° | 109.5° |
| CBD | CAE | H17 | 109.5° | 109.4° |
| CBD | CAE | H18 | 109.5° | 109.5° |
| CBD | CAD | H13 | 109.5° | 109.5° |
| CBD | CAD | H14 | 109.5° | 109.4° |
| CBD | CAD | H15 | 109.5° | 109.5° |
| H1 | CAB | H2 | 109.5° | 109.5° |
| H1 | CAB | H3 | 109.5° | 109.5° |
| H2 | CAB | H3 | 109.5° | 109.4° |
| H4 | CAC | H5 | 109.4° | 109.5° |
| H4 | CAC | H6 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.5° |
| H8 | CAN | H9 | 109.5° | 109.4° |
| H13 | CAD | H14 | 109.4° | 109.4° |
| H13 | CAD | H15 | 109.5° | 109.5° |
| H14 | CAD | H15 | 109.5° | 109.4° |
| H16 | CAE | H17 | 109.5° | 109.4° |
| H16 | CAE | H18 | 109.5° | 109.5° |
| H17 | CAE | H18 | 109.5° | 109.5° |
| H22 | CAA | H23 | 109.5° | 109.5° |
| H22 | CAA | H24 | 109.5° | 109.4° |
| H23 | CAA | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAR | CAB | CAK | 179.6° | 180.0° |
| CAC | CAR | CAK | CAN | 0.5° | 174.2° |
| CAC | CAR | CAB | H1 | 180.0° | 95.2° |
| CAC | CAR | CAB | H2 | 60.0° | 24.8° |
| CAC | CAR | CAB | H3 | 60.0° | 144.7° |
| CAR | CAC | H4 | H5 | 120.0° | 120.0° |
| CAR | CAC | H4 | H6 | 120.0° | 120.0° |
| CAR | CAC | H5 | H6 | 120.0° | 120.0° |
| CAC | CAR | CAK | H7 | 179.5° | 5.8° |
| CAB | CAR | CAK | CAN | 179.9° | 5.8° |
| CAR | CAB | H1 | H2 | 120.0° | 120.0° |
| CAR | CAB | H1 | H3 | 120.0° | 120.0° |
| CAR | CAB | H2 | H3 | 120.0° | 120.0° |
| CAB | CAR | CAC | H4 | 180.0° | 90.1° |
| CAB | CAR | CAC | H5 | 60.0° | 150.0° |
| CAB | CAR | CAC | H6 | 60.0° | 30.0° |
| CAB | CAR | CAK | H7 | 0.0° | 174.1° |
| CAR | CAK | CAN | H7 | 180.0° | 180.0° |
| CAR | CAK | CAN | CAW | 161.1° | 126.0° |
| CAK | CAR | CAB | H1 | 0.4° | 84.8° |
| CAK | CAR | CAB | H2 | 120.4° | 155.2° |
| CAK | CAR | CAB | H3 | 119.6° | 35.2° |
| CAK | CAR | CAC | H4 | 0.4° | 90.0° |
| CAK | CAR | CAC | H5 | 119.6° | 30.0° |
| CAK | CAR | CAC | H6 | 120.4° | 150.0° |
| CAR | CAK | CAN | H8 | 78.5° | 6.0° |
| CAR | CAK | CAN | H9 | 40.8° | 113.9° |
| CAK | CAN | CAW | H8 | 120.3° | 120.0° |
| CAK | CAN | CAW | H9 | 120.4° | 120.1° |
| CAK | CAN | CAW | CAX | 80.6° | 95.9° |
| CAK | CAN | CAW | CBC | 96.2° | 83.8° |
| CAK | CAN | H8 | H9 | 118.9° | 120.0° |
| CAN | CAW | CAX | OAO | 5.9° | 0.1° |
| CAN | CAW | CAX | CBC | 177.0° | 179.7° |
| CAN | CAW | CAX | CAS | 175.0° | 179.8° |
| CAN | CAW | CBC | CAY | 4.0° | 0.6° |
| CAN | CAW | CBC | CAZ | 176.0° | 179.7° |
| CAW | CAN | CAK | H7 | 18.8° | 54.0° |
| CAW | CAN | H8 | H9 | 119.0° | 120.0° |
| CAA | OAO | CAX | CAW | 111.3° | 90.0° |
| CAA | OAO | CAX | CAS | 67.9° | 89.7° |
| OAO | CAA | H22 | H23 | 120.0° | 120.0° |
| OAO | CAA | H22 | H24 | 120.0° | 120.0° |
| OAO | CAA | H23 | H24 | 120.0° | 120.0° |
| OAO | CAX | CAW | CAS | 179.1° | 179.7° |
| OAO | CAX | CAW | CBC | 177.1° | 179.8° |
| OAO | CAX | CAS | OAG | 4.9° | 0.2° |
| OAO | CAX | CAS | CAL | 177.3° | 180.0° |
| CAX | OAO | CAA | H22 | 180.0° | 60.0° |
| CAX | OAO | CAA | H23 | 60.0° | 60.1° |
| CAX | OAO | CAA | H24 | 60.0° | 180.0° |
| CAX | CAW | CBC | CAY | 179.1° | 179.1° |
| CAX | CAW | CBC | CAZ | 0.8° | 0.7° |
| CAW | CAX | CAS | OAG | 176.0° | 180.0° |
| CAW | CAX | CAS | CAL | 1.9° | 0.3° |
| CAX | CAW | CAN | H8 | 159.1° | 24.1° |
| CAX | CAW | CAN | H9 | 39.7° | 144.0° |
| CBC | CAW | CAX | CAS | 2.0° | 0.5° |
| CAW | CBC | CAY | OAF | 1.3° | 12.8° |
| CAW | CBC | CAY | CAZ | 179.9° | 179.8° |
| CAW | CBC | CAY | CBB | 179.6° | 167.1° |
| CAW | CBC | CAZ | CAL | 0.6° | 0.6° |
| CAW | CBC | CAZ | OAQ | 179.9° | 178.9° |
| CBC | CAW | CAN | H8 | 24.1° | 156.2° |
| CBC | CAW | CAN | H9 | 143.4° | 36.3° |
| CAX | CAS | OAG | CAL | 177.9° | 179.7° |
| CAX | CAS | CAL | CAZ | 0.5° | 0.3° |
| CAX | CAS | CAL | H20 | 179.6° | 179.7° |
| CAX | CAS | OAG | H21 | 180.0° | 89.7° |
| OAF | CAY | CBC | CBB | 179.1° | 180.0° |
| OAF | CAY | CBC | CAZ | 178.6° | 167.4° |
| OAF | CAY | CBB | CAT | 2.6° | 13.0° |
| OAF | CAY | CBB | CBA | 178.5° | 167.2° |
| CAY | CBC | CAZ | CAL | 179.5° | 179.2° |
| CAY | CBC | CAZ | OAQ | 0.0° | 1.3° |
| CBC | CAY | CBB | CAT | 178.3° | 167.0° |
| CBC | CAY | CBB | CBA | 0.6° | 12.8° |
| CAZ | CBC | CAY | CBB | 0.5° | 12.7° |
| CBC | CAZ | CAL | CAS | 0.8° | 0.4° |
| CBC | CAZ | CAL | OAQ | 179.6° | 179.5° |
| CBC | CAZ | OAQ | CBA | 0.4° | 16.5° |
| CBC | CAZ | CAL | H20 | 179.2° | 179.5° |
| CAY | CBB | CAT | OAH | 0.7° | 0.6° |
| CAY | CBB | CAT | CBA | 178.9° | 179.8° |
| CAY | CBB | CAT | CAV | 179.0° | 179.4° |
| CAY | CBB | CBA | OAQ | 0.3° | 0.9° |
| CAY | CBB | CBA | CAM | 179.2° | 179.4° |
| OAG | CAS | CAL | CAZ | 177.4° | 180.0° |
| OAG | CAS | CAL | H20 | 2.5° | 0.0° |
| CAS | CAL | CAZ | H20 | 180.0° | 179.9° |
| CAS | CAL | CAZ | OAQ | 179.7° | 179.1° |
| CAL | CAS | OAG | H21 | 2.1° | 90.0° |
| OAH | CAT | CBB | CAV | 179.7° | 180.0° |
| OAH | CAT | CBB | CBA | 179.7° | 179.6° |
| OAH | CAT | CAV | CAI | 3.0° | 0.2° |
| OAH | CAT | CAV | CAU | 179.6° | 179.8° |
| CAL | CAZ | OAQ | CBA | 179.2° | 164.1° |
| CAZ | OAQ | CBA | CBB | 0.2° | 16.3° |
| CAZ | OAQ | CBA | CAM | 178.8° | 164.1° |
| OAQ | CAZ | CAL | H20 | 0.3° | 1.0° |
| CAT | CBB | CBA | OAQ | 178.7° | 179.2° |
| CAT | CBB | CBA | CAM | 0.3° | 0.4° |
| CBB | CAT | CAV | CAI | 176.7° | 179.8° |
| CBB | CAT | CAV | CAU | 0.7° | 0.2° |
| CBB | CAT | OAH | H10 | 0.4° | 90.1° |
| CBA | CBB | CAT | CAV | 0.1° | 0.4° |
| CBB | CBA | OAQ | CAM | 179.0° | 179.6° |
| CBB | CBA | CAM | CAU | 0.3° | 0.2° |
| CBB | CBA | CAM | H19 | 179.8° | 179.8° |
| CAT | CAV | CAI | CAU | 177.4° | 180.0° |
| CAT | CAV | CAI | CAJ | 173.0° | 163.5° |
| CAT | CAV | CAU | CAM | 1.3° | 0.0° |
| CAT | CAV | CAU | OAP | 174.8° | 180.0° |
| CAV | CAT | OAH | H10 | 179.9° | 89.9° |
| CAT | CAV | CAI | H11 | 7.0° | 16.4° |
| OAQ | CBA | CAM | CAU | 179.3° | 179.4° |
| OAQ | CBA | CAM | H19 | 0.7° | 0.6° |
| CBA | CAM | CAU | CAV | 1.1° | 0.0° |
| CBA | CAM | CAU | H19 | 180.0° | 180.0° |
| CBA | CAM | CAU | OAP | 175.1° | 180.0° |
| CAV | CAI | CAJ | H11 | 180.0° | 180.0° |
| CAI | CAV | CAU | CAM | 176.2° | 180.0° |
| CAI | CAV | CAU | OAP | 7.7° | 0.0° |
| CAV | CAI | CAJ | CBD | 4.5° | 0.6° |
| CAV | CAI | CAJ | H12 | 175.5° | 179.5° |
| CAU | CAV | CAI | CAJ | 4.3° | 16.4° |
| CAV | CAU | CAM | OAP | 176.2° | 180.0° |
| CAV | CAU | OAP | CBD | 28.3° | 33.9° |
| CAU | CAV | CAI | H11 | 175.6° | 163.6° |
| CAV | CAU | CAM | H19 | 179.0° | 180.0° |
| CAI | CAJ | CBD | H12 | 180.0° | 179.9° |
| CAI | CAJ | CBD | OAP | 22.8° | 31.4° |
| CAI | CAJ | CBD | CAE | 94.4° | 88.9° |
| CAI | CAJ | CBD | CAD | 140.6° | 151.7° |
| CAM | CAU | OAP | CBD | 155.4° | 146.1° |
| CAU | OAP | CBD | CAJ | 34.2° | 48.4° |
| CAU | OAP | CBD | CAE | 86.3° | 71.8° |
| CAU | OAP | CBD | CAD | 155.5° | 168.6° |
| OAP | CAU | CAM | H19 | 4.8° | 0.0° |
| CAJ | CBD | OAP | CAE | 120.5° | 120.3° |
| CAJ | CBD | OAP | CAD | 121.3° | 120.2° |
| CAJ | CBD | CAE | CAD | 125.0° | 119.4° |
| CBD | CAJ | CAI | H11 | 175.5° | 179.4° |
| CAJ | CBD | CAD | H13 | 180.0° | 60.0° |
| CAJ | CBD | CAD | H14 | 60.0° | 180.0° |
| CAJ | CBD | CAD | H15 | 60.0° | 60.1° |
| CAJ | CBD | CAE | H16 | 180.0° | 60.0° |
| CAJ | CBD | CAE | H17 | 60.0° | 180.0° |
| CAJ | CBD | CAE | H18 | 60.0° | 60.0° |
| OAP | CBD | CAE | CAD | 114.3° | 119.5° |
| OAP | CBD | CAJ | H12 | 157.2° | 148.6° |
| OAP | CBD | CAD | H13 | 58.9° | 61.0° |
| OAP | CBD | CAD | H14 | 178.8° | 58.9° |
| OAP | CBD | CAD | H15 | 61.1° | 178.9° |
| OAP | CBD | CAE | H16 | 59.3° | 178.9° |
| OAP | CBD | CAE | H17 | 60.7° | 59.0° |
| OAP | CBD | CAE | H18 | 179.3° | 61.1° |
| CAE | CBD | CAJ | H12 | 85.6° | 91.1° |
| CAE | CBD | CAD | H13 | 55.3° | 179.5° |
| CAE | CBD | CAD | H14 | 64.7° | 60.6° |
| CAE | CBD | CAD | H15 | 175.3° | 59.4° |
| CBD | CAE | H16 | H17 | 120.0° | 119.9° |
| CBD | CAE | H16 | H18 | 120.0° | 120.0° |
| CBD | CAE | H17 | H18 | 120.0° | 120.0° |
| CAD | CBD | CAJ | H12 | 39.4° | 28.4° |
| CBD | CAD | H13 | H14 | 120.0° | 120.0° |
| CBD | CAD | H13 | H15 | 120.0° | 120.1° |
| CBD | CAD | H14 | H15 | 120.0° | 120.0° |
| CAD | CBD | CAE | H16 | 55.0° | 59.4° |
| CAD | CBD | CAE | H17 | 175.0° | 60.5° |
| CAD | CBD | CAE | H18 | 65.0° | 179.4° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | H5 | H6 | 120.0° | 120.1° |
| H7 | CAK | CAN | H8 | 101.5° | 174.0° |
| H7 | CAK | CAN | H9 | 139.2° | 66.0° |
| H11 | CAI | CAJ | H12 | 4.5° | 0.6° |
| H13 | CAD | H14 | H15 | 120.0° | 120.0° |
| H16 | CAE | H17 | H18 | 120.0° | 120.0° |
| H22 | CAA | H23 | H24 | 120.0° | 119.9° |
