A1EGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAO | sing | 1.36Å | 1.36Å | |
| OAA | CAR | doub | 1.22Å | 1.25Å | |
| CAR | CAT | sing | 1.47Å | 1.47Å | |
| CAR | CAJ | sing | 1.41Å | 1.44Å | |
| CAO | CAT | doub | 1.40Å | 1.42Å | Aromatic |
| CAO | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAS | sing | 1.41Å | 1.40Å | Aromatic |
| CAI | CAN | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAQ | doub | 1.36Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| CAS | OAL | sing | 1.35Å | 1.37Å | |
| CAS | CAK | doub | 1.39Å | 1.38Å | Aromatic |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| CAQ | OAL | sing | 1.34Å | 1.36Å | |
| CAQ | CAP | sing | 1.48Å | 1.47Å | |
| CAN | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | OAC | sing | 1.36Å | 1.38Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | OAC | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| CAH | CAP | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAF | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| CAP | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAM | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | OAB | sing | 1.36Å | 1.37Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| OAD | HOAD | sing | 0.97Å | 0.95Å | |
| OAB | HOAB | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAO | CAT | 120.1° | 120.2° |
| OAD | CAO | CAI | 119.5° | 120.3° |
| CAO | OAD | HOAD | 109.5° | 114.0° |
| OAA | CAR | CAT | 122.8° | 121.3° |
| OAA | CAR | CAJ | 122.1° | 121.3° |
| CAT | CAR | CAJ | 115.1° | 117.4° |
| CAR | CAT | CAO | 123.9° | 121.3° |
| CAR | CAT | CAS | 119.2° | 118.5° |
| CAR | CAJ | CAQ | 122.0° | 119.5° |
| CAR | CAJ | HAJ | 119.0° | 120.3° |
| CAT | CAO | CAI | 120.4° | 119.5° |
| CAO | CAT | CAS | 116.9° | 120.2° |
| CAO | CAI | CAN | 120.1° | 120.1° |
| CAO | CAI | HAI | 119.9° | 119.9° |
| CAT | CAS | OAL | 121.7° | 119.8° |
| CAT | CAS | CAK | 123.6° | 119.5° |
| CAI | CAN | CAK | 120.7° | 120.7° |
| CAI | CAN | OAC | 123.1° | 119.7° |
| CAN | CAI | HAI | 120.0° | 119.9° |
| CAJ | CAQ | OAL | 122.3° | 122.6° |
| CAJ | CAQ | CAP | 125.7° | 118.7° |
| CAQ | CAJ | HAJ | 119.0° | 120.2° |
| C6 | C5 | O5 | 108.2° | 109.5° |
| C6 | C5 | C4 | 112.4° | 109.5° |
| C5 | C6 | O6 | 112.8° | 109.4° |
| C5 | C6 | H61 | 108.6° | 109.5° |
| C5 | C6 | H62 | 108.6° | 109.5° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| O5 | C5 | C4 | 109.1° | 109.4° |
| C5 | O5 | C1 | 113.0° | 114.1° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C5 | C4 | O4 | 108.2° | 109.6° |
| C5 | C4 | C3 | 108.8° | 109.2° |
| C5 | C4 | H4 | 109.3° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.5° |
| O6 | C6 | H61 | 108.6° | 109.5° |
| O6 | C6 | H62 | 108.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| OAL | CAS | CAK | 114.7° | 120.7° |
| CAS | OAL | CAQ | 119.6° | 122.2° |
| CAS | CAK | CAN | 118.2° | 120.0° |
| CAS | CAK | HAK | 120.9° | 120.0° |
| O4 | C4 | C3 | 110.3° | 109.5° |
| O4 | C4 | H4 | 110.7° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| OAL | CAQ | CAP | 111.9° | 118.7° |
| CAQ | CAP | CAH | 121.6° | 120.1° |
| CAQ | CAP | CAG | 119.3° | 120.1° |
| CAK | CAN | OAC | 116.2° | 119.7° |
| CAN | CAK | HAK | 120.9° | 120.0° |
| CAN | OAC | C1 | 118.4° | 117.0° |
| O5 | C1 | OAC | 111.2° | 109.5° |
| O5 | C1 | C2 | 112.6° | 109.4° |
| O5 | C1 | H1 | 109.5° | 109.5° |
| OAC | C1 | C2 | 105.7° | 109.5° |
| OAC | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | C3 | 108.6° | 109.1° |
| C1 | C2 | O2 | 109.6° | 109.6° |
| C2 | C1 | H1 | 108.2° | 109.4° |
| C1 | C2 | H2 | 108.3° | 109.5° |
| CAP | CAH | CAF | 120.5° | 119.9° |
| CAH | CAP | CAG | 119.0° | 119.8° |
| CAP | CAH | HAH | 119.7° | 120.0° |
| CAH | CAF | CAM | 119.7° | 120.1° |
| CAH | CAF | HAF | 120.1° | 120.0° |
| CAF | CAH | HAH | 119.8° | 120.1° |
| C4 | C3 | C2 | 109.3° | 109.0° |
| C4 | C3 | O3 | 110.6° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C4 | C3 | H3 | 108.2° | 109.5° |
| C2 | C3 | O3 | 111.2° | 109.5° |
| C3 | C2 | O2 | 112.3° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.6° |
| C3 | C2 | H2 | 108.4° | 109.6° |
| O3 | C3 | H3 | 109.3° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| O2 | C2 | H2 | 109.5° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| CAP | CAG | CAE | 120.8° | 119.9° |
| CAP | CAG | HAG | 119.6° | 120.0° |
| CAF | CAM | CAE | 120.2° | 120.2° |
| CAF | CAM | OAB | 121.4° | 119.9° |
| CAM | CAF | HAF | 120.2° | 119.9° |
| CAG | CAE | CAM | 119.7° | 120.1° |
| CAE | CAG | HAG | 119.6° | 120.1° |
| CAG | CAE | HAE | 120.1° | 119.9° |
| CAE | CAM | OAB | 118.3° | 119.9° |
| CAM | CAE | HAE | 120.2° | 120.0° |
| CAM | OAB | HOAB | 109.5° | 113.9° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAO | CAT | CAR | 0.3° | 0.1° |
| OAD | CAO | CAT | CAI | 179.6° | 179.7° |
| OAD | CAO | CAT | CAS | 179.7° | 179.7° |
| OAD | CAO | CAI | CAN | 179.8° | 179.8° |
| OAD | CAO | CAI | HAI | 0.2° | 0.0° |
| OAA | CAR | CAT | CAJ | 179.4° | 179.8° |
| OAA | CAR | CAT | CAO | 0.4° | 0.3° |
| OAA | CAR | CAT | CAS | 179.6° | 180.0° |
| OAA | CAR | CAJ | CAQ | 178.9° | 179.8° |
| OAA | CAR | CAJ | HAJ | 1.0° | 0.2° |
| CAR | CAT | CAO | CAS | 180.0° | 179.7° |
| CAR | CAT | CAO | CAI | 179.9° | 179.8° |
| CAT | CAR | CAJ | CAQ | 1.7° | 0.0° |
| CAR | CAT | CAS | OAL | 1.3° | 0.5° |
| CAR | CAT | CAS | CAK | 179.7° | 179.9° |
| CAT | CAR | CAJ | HAJ | 178.3° | 180.0° |
| CAJ | CAR | CAT | CAO | 179.7° | 180.0° |
| CAJ | CAR | CAT | CAS | 0.2° | 0.3° |
| CAR | CAJ | CAQ | HAJ | 180.0° | 180.0° |
| CAR | CAJ | CAQ | OAL | 1.7° | 0.0° |
| CAR | CAJ | CAQ | CAP | 179.6° | 179.7° |
| CAT | CAO | CAI | CAN | 0.6° | 0.5° |
| CAO | CAT | CAS | OAL | 178.7° | 179.8° |
| CAO | CAT | CAS | CAK | 0.3° | 0.3° |
| CAT | CAO | CAI | HAI | 179.4° | 179.7° |
| CAT | CAO | OAD | HOAD | 0.1° | 90.0° |
| CAI | CAO | CAT | CAS | 0.1° | 0.6° |
| CAO | CAI | CAN | HAI | 180.0° | 179.8° |
| CAO | CAI | CAN | CAK | 0.7° | 0.2° |
| CAO | CAI | CAN | OAC | 180.0° | 179.7° |
| CAI | CAO | OAD | HOAD | 179.7° | 90.3° |
| CAT | CAS | OAL | CAK | 178.5° | 179.5° |
| CAT | CAS | OAL | CAQ | 1.4° | 0.5° |
| CAT | CAS | CAK | CAN | 0.2° | 0.1° |
| CAT | CAS | CAK | HAK | 179.8° | 180.0° |
| CAI | CAN | CAK | CAS | 0.3° | 0.1° |
| CAI | CAN | CAK | OAC | 179.4° | 179.9° |
| CAI | CAN | OAC | C1 | 6.7° | 0.1° |
| CAI | CAN | CAK | HAK | 179.7° | 180.0° |
| CAJ | CAQ | OAL | CAS | 0.1° | 0.2° |
| CAJ | CAQ | OAL | CAP | 178.2° | 179.7° |
| CAJ | CAQ | CAP | CAH | 7.9° | 179.7° |
| CAJ | CAQ | CAP | CAG | 172.1° | 0.8° |
| C6 | C5 | O5 | C4 | 122.5° | 119.9° |
| C6 | C5 | O5 | H5 | 118.5° | 120.1° |
| C6 | C5 | C4 | H5 | 120.5° | 120.0° |
| C5 | C6 | O6 | H61 | 120.5° | 120.0° |
| C5 | C6 | O6 | H62 | 120.5° | 120.1° |
| C6 | C5 | C4 | O4 | 60.2° | 62.5° |
| C6 | C5 | O5 | C1 | 179.0° | 178.9° |
| C6 | C5 | C4 | C3 | 179.9° | 177.6° |
| C6 | C5 | C4 | H4 | 60.4° | 57.7° |
| C5 | C6 | H61 | H62 | 118.5° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O5 | C5 | C4 | H5 | 119.5° | 120.0° |
| O5 | C5 | C6 | O6 | 125.4° | 65.1° |
| O5 | C5 | C4 | O4 | 179.8° | 177.6° |
| C5 | O5 | C1 | OAC | 175.1° | 178.8° |
| C5 | O5 | C1 | C2 | 56.8° | 61.2° |
| O5 | C5 | C4 | C3 | 59.9° | 57.6° |
| O5 | C5 | C4 | H4 | 59.6° | 62.3° |
| O5 | C5 | C6 | H61 | 4.9° | 175.0° |
| O5 | C5 | C6 | H62 | 114.1° | 55.0° |
| C5 | O5 | C1 | H1 | 63.6° | 58.8° |
| C4 | C5 | C6 | O6 | 4.9° | 175.0° |
| C5 | C4 | O4 | C3 | 119.0° | 119.7° |
| C5 | C4 | O4 | H4 | 119.8° | 120.2° |
| C4 | C5 | O5 | C1 | 58.5° | 61.2° |
| C5 | C4 | C3 | H4 | 119.4° | 119.9° |
| C5 | C4 | C3 | C2 | 60.8° | 57.0° |
| C5 | C4 | C3 | O3 | 176.5° | 176.8° |
| C4 | C5 | C6 | H61 | 115.6° | 55.1° |
| C4 | C5 | C6 | H62 | 125.4° | 64.9° |
| C5 | C4 | C3 | H3 | 56.8° | 62.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.7° |
| O6 | C6 | H61 | H62 | 118.5° | 120.0° |
| O6 | C6 | C5 | H5 | 115.6° | 55.0° |
| CAS | OAL | CAQ | CAP | 178.3° | 180.0° |
| OAL | CAS | CAK | CAN | 178.7° | 179.5° |
| OAL | CAS | CAK | HAK | 1.3° | 0.5° |
| CAK | CAS | OAL | CAQ | 180.0° | 180.0° |
| CAS | CAK | CAN | HAK | 180.0° | 180.0° |
| CAS | CAK | CAN | OAC | 179.7° | 180.0° |
| O4 | C4 | C3 | H4 | 122.0° | 120.1° |
| O4 | C4 | C3 | C2 | 179.3° | 177.0° |
| O4 | C4 | C3 | O3 | 57.9° | 63.2° |
| O4 | C4 | C5 | H5 | 60.3° | 57.5° |
| O4 | C4 | C3 | H3 | 61.8° | 57.1° |
| OAL | CAQ | CAP | CAH | 170.3° | 0.0° |
| OAL | CAQ | CAP | CAG | 9.7° | 179.4° |
| OAL | CAQ | CAJ | HAJ | 178.3° | 180.0° |
| CAQ | CAP | CAH | CAG | 180.0° | 179.4° |
| CAQ | CAP | CAH | CAF | 179.8° | 180.0° |
| CAQ | CAP | CAG | CAE | 178.2° | 180.0° |
| CAQ | CAP | CAG | HAG | 1.8° | 0.3° |
| CAP | CAQ | CAJ | HAJ | 0.4° | 0.3° |
| CAQ | CAP | CAH | HAH | 0.2° | 0.5° |
| CAK | CAN | OAC | C1 | 172.7° | 180.0° |
| CAK | CAN | CAI | HAI | 179.3° | 180.0° |
| CAN | OAC | C1 | O5 | 81.6° | 64.9° |
| CAN | OAC | C1 | C2 | 155.9° | 175.1° |
| CAN | OAC | C1 | H1 | 39.6° | 55.1° |
| OAC | CAN | CAK | HAK | 0.3° | 0.1° |
| OAC | CAN | CAI | HAI | 0.0° | 0.1° |
| O5 | C1 | OAC | C2 | 122.4° | 120.0° |
| O5 | C1 | OAC | H1 | 121.2° | 120.1° |
| O5 | C1 | C2 | H1 | 121.2° | 119.9° |
| O5 | C1 | C2 | C3 | 55.0° | 57.6° |
| O5 | C1 | C2 | O2 | 178.1° | 177.5° |
| C1 | O5 | C5 | H5 | 60.5° | 58.8° |
| O5 | C1 | C2 | H2 | 62.5° | 62.3° |
| OAC | C1 | C2 | H1 | 117.3° | 120.0° |
| OAC | C1 | C2 | C3 | 176.5° | 177.6° |
| OAC | C1 | C2 | O2 | 60.4° | 62.4° |
| OAC | C1 | C2 | H2 | 59.0° | 57.7° |
| C1 | C2 | C3 | C4 | 57.0° | 57.0° |
| C1 | C2 | C3 | O2 | 121.4° | 120.0° |
| C1 | C2 | C3 | H2 | 117.4° | 119.8° |
| C1 | C2 | C3 | O3 | 179.4° | 176.8° |
| C1 | C2 | O2 | H2 | 118.6° | 120.1° |
| C1 | C2 | C3 | H3 | 60.6° | 62.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.1° |
| CAP | CAH | CAF | HAH | 180.0° | 179.5° |
| CAP | CAH | CAF | CAM | 0.3° | 0.3° |
| CAH | CAP | CAG | CAE | 1.8° | 0.5° |
| CAH | CAP | CAG | HAG | 178.2° | 179.7° |
| CAP | CAH | CAF | HAF | 179.7° | 179.8° |
| CAF | CAH | CAP | CAG | 0.2° | 0.6° |
| CAH | CAF | CAM | HAF | 180.0° | 179.9° |
| CAH | CAF | CAM | CAE | 0.7° | 0.0° |
| CAH | CAF | CAM | OAB | 179.7° | 180.0° |
| C4 | C3 | C2 | O3 | 122.4° | 119.8° |
| C4 | C3 | C2 | H3 | 117.6° | 119.9° |
| C4 | C3 | O3 | H3 | 119.0° | 120.2° |
| C4 | C3 | C2 | O2 | 178.4° | 176.9° |
| C3 | C4 | C5 | H5 | 59.6° | 62.4° |
| C4 | C3 | C2 | H2 | 60.4° | 62.9° |
| C3 | C4 | O4 | HO4 | 61.0° | 60.0° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | O3 | H3 | 119.4° | 120.3° |
| C3 | C2 | O2 | H2 | 120.5° | 120.2° |
| C2 | C3 | C4 | H4 | 58.7° | 62.9° |
| C3 | C2 | C1 | H1 | 66.1° | 62.4° |
| C2 | C3 | O3 | HO3 | 58.4° | 60.4° |
| C3 | C2 | O2 | HO2 | 59.2° | 179.8° |
| O3 | C3 | C2 | O2 | 59.2° | 63.2° |
| O3 | C3 | C4 | H4 | 64.1° | 56.9° |
| O3 | C3 | C2 | H2 | 61.9° | 57.0° |
| O2 | C2 | C1 | H1 | 56.9° | 57.6° |
| O2 | C2 | C3 | H3 | 60.8° | 57.0° |
| CAP | CAG | CAE | HAG | 180.0° | 179.7° |
| CAP | CAG | CAE | CAM | 2.8° | 0.2° |
| CAP | CAG | CAE | HAE | 177.2° | 179.8° |
| CAG | CAP | CAH | HAH | 179.8° | 179.9° |
| CAF | CAM | CAE | CAG | 2.2° | 0.0° |
| CAF | CAM | CAE | OAB | 179.0° | 180.0° |
| CAF | CAM | CAE | HAE | 177.8° | 180.0° |
| CAM | CAF | CAH | HAH | 179.7° | 179.8° |
| CAF | CAM | OAB | HOAB | 180.0° | 90.0° |
| CAG | CAE | CAM | HAE | 180.0° | 180.0° |
| CAG | CAE | CAM | OAB | 178.7° | 180.0° |
| CAM | CAE | CAG | HAG | 177.2° | 180.0° |
| CAE | CAM | CAF | HAF | 179.3° | 179.9° |
| CAE | CAM | OAB | HOAB | 1.0° | 90.0° |
| OAB | CAM | CAE | HAE | 1.2° | 0.0° |
| OAB | CAM | CAF | HAF | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 179.1° | 177.7° |
| H4 | C4 | C3 | H3 | 176.2° | 177.1° |
| H4 | C4 | O4 | HO4 | 60.2° | 60.1° |
| H61 | C6 | C5 | H5 | 123.9° | 65.0° |
| H61 | C6 | O6 | HO6 | 59.6° | 60.0° |
| H62 | C6 | C5 | H5 | 4.9° | 175.0° |
| H62 | C6 | O6 | HO6 | 59.5° | 60.0° |
| H1 | C1 | C2 | H2 | 176.3° | 177.7° |
| HAG | CAG | CAE | HAE | 2.8° | 0.0° |
| HAF | CAF | CAH | HAH | 0.3° | 0.3° |
| H3 | C3 | C2 | H2 | 178.0° | 177.2° |
| H3 | C3 | O3 | HO3 | 61.0° | 59.8° |
| H2 | C2 | O2 | HO2 | 61.3° | 60.0° |
