A57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAT | CAR | sing | 1.53Å | 1.53Å | |
| CAR | CAS | sing | 1.53Å | 1.54Å | |
| CAR | CAA | sing | 1.51Å | 1.56Å | |
| CAA | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | NAF | sing | 1.32Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.39Å | 1.35Å | Aromatic |
| CAG | NAF | sing | 1.47Å | 1.48Å | |
| CAG | CAH | sing | 1.53Å | 1.55Å | |
| NAF | CAE | doub | 1.32Å | 1.38Å | Aromatic |
| CAC | CAN | sing | 1.51Å | 1.52Å | |
| CAC | CAD | doub | 1.39Å | 1.31Å | Aromatic |
| CAP | CAO | sing | 1.53Å | 1.53Å | |
| CAE | CAD | sing | 1.38Å | 1.36Å | Aromatic |
| CAE | CAO | sing | 1.51Å | 1.50Å | |
| NAJ | CAI | sing | 1.37Å | 1.32Å | Aromatic |
| NAJ | CAK | sing | 1.35Å | 1.34Å | Aromatic |
| CAH | CAI | sing | 1.51Å | 1.54Å | |
| CAI | CAM | doub | 1.35Å | 1.37Å | Aromatic |
| CAK | NAL | doub | 1.30Å | 1.34Å | Aromatic |
| CAO | CAQ | sing | 1.53Å | 1.49Å | |
| NAL | CAM | sing | 1.34Å | 1.32Å | Aromatic |
| CAP | HAT | sing | 1.09Å | 1.10Å | |
| CAP | HAS | sing | 1.09Å | 1.10Å | |
| CAP | HAR | sing | 1.09Å | 1.10Å | |
| CAO | HAQ | sing | 1.09Å | 1.10Å | |
| CAQ | HAU | sing | 1.09Å | 1.10Å | |
| CAQ | HAW | sing | 1.09Å | 1.10Å | |
| CAQ | HAV | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAN | HAO | sing | 1.09Å | 1.10Å | |
| CAN | HAP | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAR | HAX | sing | 1.09Å | 1.10Å | |
| CAT | HA1 | sing | 1.09Å | 1.10Å | |
| CAT | HA2 | sing | 1.09Å | 1.10Å | |
| CAT | HA3 | sing | 1.09Å | 1.10Å | |
| CAS | HAZ | sing | 1.09Å | 1.10Å | |
| CAS | HAY | sing | 1.09Å | 1.10Å | |
| CAS | HA0 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAJ | sing | 1.09Å | 1.10Å | |
| CAH | HAI | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| NAJ | HA4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAR | CAS | 106.1° | 109.5° |
| CAT | CAR | CAA | 122.4° | 109.4° |
| CAT | CAR | HAX | 104.0° | 109.4° |
| CAR | CAT | HA1 | 109.5° | 109.5° |
| CAR | CAT | HA2 | 109.5° | 109.5° |
| CAR | CAT | HA3 | 109.5° | 109.4° |
| CAS | CAR | CAA | 114.4° | 109.5° |
| CAS | CAR | HAX | 104.0° | 109.5° |
| CAR | CAS | HAZ | 109.5° | 109.5° |
| CAR | CAS | HAY | 109.5° | 109.5° |
| CAR | CAS | HA0 | 109.4° | 109.5° |
| CAR | CAA | CAB | 111.8° | 119.6° |
| CAR | CAA | NAF | 130.0° | 119.6° |
| CAA | CAR | HAX | 103.8° | 109.5° |
| CAB | CAA | NAF | 118.0° | 120.8° |
| CAA | CAB | CAC | 123.4° | 119.1° |
| CAA | CAB | HAB | 118.3° | 120.5° |
| CAA | NAF | CAG | 127.0° | 119.2° |
| CAA | NAF | CAE | 115.4° | 121.7° |
| CAB | CAC | CAN | 125.8° | 120.8° |
| CAB | CAC | CAD | 118.3° | 118.4° |
| CAC | CAB | HAB | 118.3° | 120.4° |
| NAF | CAG | CAH | 103.5° | 109.5° |
| CAG | NAF | CAE | 117.4° | 119.1° |
| NAF | CAG | HAG | 110.9° | 109.5° |
| NAF | CAG | HAH | 110.9° | 109.4° |
| CAG | CAH | CAI | 121.9° | 109.5° |
| CAH | CAG | HAG | 110.9° | 109.5° |
| CAH | CAG | HAH | 110.9° | 109.5° |
| CAG | CAH | HAJ | 106.3° | 109.5° |
| CAG | CAH | HAI | 106.3° | 109.5° |
| NAF | CAE | CAD | 124.1° | 120.7° |
| NAF | CAE | CAO | 132.0° | 119.6° |
| CAN | CAC | CAD | 115.8° | 120.8° |
| CAC | CAN | HAO | 109.5° | 109.5° |
| CAC | CAN | HAP | 109.5° | 109.4° |
| CAC | CAN | HAN | 109.5° | 109.5° |
| CAC | CAD | CAE | 120.6° | 119.2° |
| CAC | CAD | HAD | 119.7° | 120.4° |
| CAP | CAO | CAE | 100.1° | 109.5° |
| CAP | CAO | CAQ | 101.1° | 109.4° |
| CAO | CAP | HAT | 109.5° | 109.5° |
| CAO | CAP | HAS | 109.5° | 109.4° |
| CAO | CAP | HAR | 109.5° | 109.4° |
| CAP | CAO | HAQ | 108.8° | 109.5° |
| CAD | CAE | CAO | 103.6° | 119.6° |
| CAE | CAD | HAD | 119.7° | 120.4° |
| CAE | CAO | CAQ | 126.6° | 109.5° |
| CAE | CAO | HAQ | 109.1° | 109.5° |
| CAI | NAJ | CAK | 108.6° | 107.2° |
| NAJ | CAI | CAH | 124.6° | 126.6° |
| NAJ | CAI | CAM | 107.4° | 106.8° |
| CAI | NAJ | HA4 | 125.7° | 126.4° |
| NAJ | CAK | NAL | 107.7° | 108.7° |
| NAJ | CAK | HAK | 126.1° | 125.6° |
| CAK | NAJ | HA4 | 125.7° | 126.4° |
| CAH | CAI | CAM | 127.8° | 126.6° |
| CAI | CAH | HAJ | 106.3° | 109.5° |
| CAI | CAH | HAI | 106.3° | 109.4° |
| CAI | CAM | NAL | 108.2° | 108.0° |
| CAI | CAM | HAM | 125.9° | 125.9° |
| CAK | NAL | CAM | 108.1° | 109.3° |
| NAL | CAK | HAK | 126.1° | 125.7° |
| CAQ | CAO | HAQ | 109.3° | 109.5° |
| CAO | CAQ | HAU | 109.5° | 109.5° |
| CAO | CAQ | HAW | 109.5° | 109.5° |
| CAO | CAQ | HAV | 109.5° | 109.5° |
| NAL | CAM | HAM | 125.9° | 126.0° |
| HAT | CAP | HAS | 109.5° | 109.4° |
| HAT | CAP | HAR | 109.5° | 109.6° |
| HAS | CAP | HAR | 109.4° | 109.5° |
| HAU | CAQ | HAW | 109.5° | 109.5° |
| HAU | CAQ | HAV | 109.5° | 109.4° |
| HAW | CAQ | HAV | 109.5° | 109.5° |
| HAO | CAN | HAP | 109.5° | 109.5° |
| HAO | CAN | HAN | 109.5° | 109.5° |
| HAP | CAN | HAN | 109.5° | 109.5° |
| HA1 | CAT | HA2 | 109.5° | 109.5° |
| HA1 | CAT | HA3 | 109.5° | 109.4° |
| HA2 | CAT | HA3 | 109.5° | 109.5° |
| HAZ | CAS | HAY | 109.5° | 109.5° |
| HAZ | CAS | HA0 | 109.5° | 109.5° |
| HAY | CAS | HA0 | 109.5° | 109.4° |
| HAG | CAG | HAH | 109.5° | 109.5° |
| HAJ | CAH | HAI | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAR | CAS | CAA | 138.1° | 120.0° |
| CAT | CAR | CAS | HAX | 109.4° | 120.0° |
| CAT | CAR | CAA | HAX | 116.8° | 120.0° |
| CAT | CAR | CAA | CAB | 162.7° | 85.0° |
| CAT | CAR | CAA | NAF | 22.6° | 95.2° |
| CAR | CAT | HA1 | HA2 | 120.0° | 120.0° |
| CAR | CAT | HA1 | HA3 | 120.0° | 119.9° |
| CAR | CAT | HA2 | HA3 | 120.0° | 120.0° |
| CAT | CAR | CAS | HAZ | 180.0° | 180.0° |
| CAT | CAR | CAS | HAY | 60.0° | 60.0° |
| CAT | CAR | CAS | HA0 | 60.0° | 60.0° |
| CAS | CAR | CAA | HAX | 112.6° | 120.0° |
| CAS | CAR | CAA | CAB | 32.1° | 35.0° |
| CAS | CAR | CAA | NAF | 153.1° | 144.8° |
| CAS | CAR | CAT | HA1 | 180.0° | 60.0° |
| CAS | CAR | CAT | HA2 | 60.0° | 180.0° |
| CAS | CAR | CAT | HA3 | 60.0° | 59.9° |
| CAR | CAS | HAZ | HAY | 120.0° | 120.0° |
| CAR | CAS | HAZ | HA0 | 120.0° | 120.0° |
| CAR | CAS | HAY | HA0 | 120.0° | 120.0° |
| CAR | CAA | CAB | NAF | 175.5° | 179.7° |
| CAR | CAA | CAB | CAC | 178.0° | 180.0° |
| CAR | CAA | NAF | CAG | 7.1° | 0.2° |
| CAR | CAA | NAF | CAE | 178.7° | 179.8° |
| CAR | CAA | CAB | HAB | 1.9° | 0.0° |
| CAA | CAR | CAT | HA1 | 46.1° | 180.0° |
| CAA | CAR | CAT | HA2 | 166.0° | 60.0° |
| CAA | CAR | CAT | HA3 | 73.9° | 60.1° |
| CAA | CAR | CAS | HAZ | 41.9° | 60.0° |
| CAA | CAR | CAS | HAY | 78.1° | 180.0° |
| CAA | CAR | CAS | HA0 | 161.9° | 60.0° |
| CAA | CAB | CAC | HAB | 180.0° | 180.0° |
| CAB | CAA | NAF | CAG | 178.3° | 180.0° |
| CAB | CAA | NAF | CAE | 4.2° | 0.5° |
| CAA | CAB | CAC | CAN | 179.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.5° | 0.0° |
| CAB | CAA | CAR | HAX | 80.5° | 155.0° |
| NAF | CAA | CAB | CAC | 2.6° | 0.2° |
| CAA | NAF | CAG | CAE | 174.1° | 179.6° |
| CAA | NAF | CAG | CAH | 97.0° | 89.9° |
| CAA | NAF | CAE | CAD | 4.3° | 0.5° |
| CAA | NAF | CAE | CAO | 177.2° | 179.8° |
| NAF | CAA | CAB | HAB | 177.4° | 179.8° |
| NAF | CAA | CAR | HAX | 94.3° | 24.7° |
| CAA | NAF | CAG | HAG | 144.0° | 150.0° |
| CAA | NAF | CAG | HAH | 22.1° | 30.0° |
| CAB | CAC | CAN | CAD | 179.6° | 180.0° |
| CAB | CAC | CAD | CAE | 0.4° | 0.0° |
| CAB | CAC | CAD | HAD | 179.6° | 179.9° |
| CAB | CAC | CAN | HAO | 90.3° | 89.9° |
| CAB | CAC | CAN | HAP | 149.7° | 30.0° |
| CAB | CAC | CAN | HAN | 29.7° | 150.0° |
| NAF | CAG | CAH | HAG | 119.1° | 120.0° |
| NAF | CAG | CAH | HAH | 119.0° | 120.0° |
| CAG | NAF | CAE | CAD | 179.1° | 179.9° |
| CAG | NAF | CAE | CAO | 8.0° | 0.2° |
| NAF | CAG | CAH | CAI | 170.3° | 180.0° |
| NAF | CAG | HAG | HAH | 122.8° | 120.0° |
| NAF | CAG | CAH | HAJ | 48.6° | 60.0° |
| NAF | CAG | CAH | HAI | 68.0° | 60.0° |
| CAH | CAG | NAF | CAE | 77.1° | 90.5° |
| CAG | CAH | CAI | NAJ | 95.6° | 95.3° |
| CAG | CAH | CAI | HAJ | 121.7° | 120.0° |
| CAG | CAH | CAI | HAI | 121.7° | 120.0° |
| CAG | CAH | CAI | CAM | 89.8° | 85.0° |
| CAH | CAG | HAG | HAH | 122.8° | 120.0° |
| CAG | CAH | HAJ | HAI | 114.4° | 120.0° |
| NAF | CAE | CAD | CAC | 2.4° | 0.3° |
| NAF | CAE | CAO | CAP | 89.7° | 144.8° |
| NAF | CAE | CAD | CAO | 174.6° | 179.7° |
| NAF | CAE | CAO | CAQ | 22.3° | 95.3° |
| NAF | CAE | CAO | HAQ | 156.2° | 24.7° |
| NAF | CAE | CAD | HAD | 177.6° | 179.8° |
| CAE | NAF | CAG | HAG | 41.9° | 29.5° |
| CAE | NAF | CAG | HAH | 163.8° | 149.5° |
| CAN | CAC | CAD | CAE | 179.2° | 180.0° |
| CAN | CAC | CAD | HAD | 0.8° | 0.1° |
| CAC | CAN | HAO | HAP | 120.0° | 120.0° |
| CAC | CAN | HAO | HAN | 120.0° | 120.0° |
| CAC | CAN | HAP | HAN | 120.0° | 120.0° |
| CAN | CAC | CAB | HAB | 1.0° | 0.0° |
| CAC | CAD | CAE | HAD | 180.0° | 179.9° |
| CAC | CAD | CAE | CAO | 177.0° | 180.0° |
| CAD | CAC | CAN | HAO | 90.2° | 90.0° |
| CAD | CAC | CAN | HAP | 29.9° | 150.0° |
| CAD | CAC | CAN | HAN | 149.8° | 30.0° |
| CAD | CAC | CAB | HAB | 179.4° | 180.0° |
| CAP | CAO | CAE | CAD | 84.3° | 35.0° |
| CAP | CAO | CAE | CAQ | 112.0° | 120.0° |
| CAP | CAO | CAE | HAQ | 114.1° | 120.0° |
| CAP | CAO | CAQ | HAQ | 114.6° | 120.0° |
| CAO | CAP | HAT | HAS | 120.0° | 119.9° |
| CAO | CAP | HAT | HAR | 120.0° | 120.0° |
| CAO | CAP | HAS | HAR | 120.0° | 119.9° |
| CAP | CAO | CAQ | HAU | 180.0° | 60.0° |
| CAP | CAO | CAQ | HAW | 60.0° | 180.0° |
| CAP | CAO | CAQ | HAV | 60.0° | 60.0° |
| CAD | CAE | CAO | CAQ | 163.7° | 85.0° |
| CAD | CAE | CAO | HAQ | 29.8° | 155.0° |
| CAE | CAO | CAQ | HAQ | 133.9° | 120.0° |
| CAE | CAO | CAP | HAT | 180.0° | 179.9° |
| CAE | CAO | CAP | HAS | 60.0° | 60.0° |
| CAE | CAO | CAP | HAR | 60.0° | 60.0° |
| CAE | CAO | CAQ | HAU | 68.4° | 60.0° |
| CAE | CAO | CAQ | HAW | 171.5° | 60.0° |
| CAE | CAO | CAQ | HAV | 51.5° | 180.0° |
| CAO | CAE | CAD | HAD | 3.0° | 0.1° |
| CAI | NAJ | CAK | HA4 | 180.0° | 179.9° |
| NAJ | CAI | CAH | CAM | 174.6° | 179.7° |
| CAI | NAJ | CAK | NAL | 1.4° | 0.4° |
| NAJ | CAI | CAM | NAL | 2.2° | 0.2° |
| NAJ | CAI | CAH | HAJ | 26.1° | 144.7° |
| NAJ | CAI | CAH | HAI | 142.7° | 24.7° |
| NAJ | CAI | CAM | HAM | 177.8° | 179.8° |
| CAI | NAJ | CAK | HAK | 178.6° | 179.8° |
| CAK | NAJ | CAI | CAH | 177.8° | 179.9° |
| CAK | NAJ | CAI | CAM | 2.2° | 0.4° |
| NAJ | CAK | NAL | HAK | 180.0° | 179.8° |
| NAJ | CAK | NAL | CAM | 0.0° | 0.3° |
| CAH | CAI | CAM | NAL | 177.6° | 180.0° |
| CAI | CAH | CAG | HAG | 70.6° | 60.0° |
| CAI | CAH | CAG | HAH | 51.3° | 60.0° |
| CAI | CAH | HAJ | HAI | 114.4° | 120.0° |
| CAH | CAI | CAM | HAM | 2.4° | 0.0° |
| CAH | CAI | NAJ | HA4 | 2.2° | 0.0° |
| CAI | CAM | NAL | CAK | 1.3° | 0.0° |
| CAI | CAM | NAL | HAM | 180.0° | 180.0° |
| CAM | CAI | CAH | HAJ | 148.5° | 35.0° |
| CAM | CAI | CAH | HAI | 31.9° | 155.0° |
| CAM | CAI | NAJ | HA4 | 177.8° | 179.8° |
| CAK | NAL | CAM | HAM | 178.7° | 180.0° |
| NAL | CAK | NAJ | HA4 | 178.6° | 179.7° |
| CAQ | CAO | CAP | HAT | 49.4° | 60.1° |
| CAQ | CAO | CAP | HAS | 169.4° | 180.0° |
| CAQ | CAO | CAP | HAR | 70.7° | 60.0° |
| CAO | CAQ | HAU | HAW | 120.0° | 120.0° |
| CAO | CAQ | HAU | HAV | 120.0° | 120.0° |
| CAO | CAQ | HAW | HAV | 120.0° | 120.0° |
| CAM | NAL | CAK | HAK | 180.0° | 179.9° |
| HAT | CAP | HAS | HAR | 120.0° | 120.1° |
| HAT | CAP | CAO | HAQ | 65.6° | 59.9° |
| HAS | CAP | CAO | HAQ | 54.4° | 60.0° |
| HAR | CAP | CAO | HAQ | 174.3° | 180.0° |
| HAQ | CAO | CAQ | HAU | 65.4° | NaN° |
| HAQ | CAO | CAQ | HAW | 54.6° | 60.0° |
| HAQ | CAO | CAQ | HAV | 174.6° | 60.0° |
| HAU | CAQ | HAW | HAV | 120.0° | 120.0° |
| HAO | CAN | HAP | HAN | 120.0° | 120.0° |
| HAX | CAR | CAT | HA1 | 70.6° | 60.0° |
| HAX | CAR | CAT | HA2 | 49.3° | 60.0° |
| HAX | CAR | CAT | HA3 | 169.4° | 180.0° |
| HAX | CAR | CAS | HAZ | 70.6° | 60.1° |
| HAX | CAR | CAS | HAY | 169.4° | 60.0° |
| HAX | CAR | CAS | HA0 | 49.4° | 179.9° |
| HA1 | CAT | HA2 | HA3 | 120.0° | 120.0° |
| HAZ | CAS | HAY | HA0 | 120.0° | 120.0° |
| HAG | CAG | CAH | HAJ | 167.7° | 180.0° |
| HAG | CAG | CAH | HAI | 51.1° | 60.0° |
| HAH | CAG | CAH | HAJ | 70.4° | 60.0° |
| HAH | CAG | CAH | HAI | 173.0° | 180.0° |
| HAK | CAK | NAJ | HA4 | 1.4° | 0.1° |
