A1IQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | OAK | sing | 1.43Å | 1.44Å | |
| OAK | CAA | sing | 1.36Å | 1.34Å | |
| OAG | CAB | sing | 1.36Å | 1.32Å | |
| CAA | CAB | doub | 1.39Å | 1.43Å | Aromatic |
| CAA | CAC | sing | 1.38Å | 1.37Å | Aromatic |
| CAB | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| CAC | CAD | doub | 1.40Å | 1.38Å | Aromatic |
| CAN | OAM | sing | 1.43Å | 1.45Å | |
| CAF | OAM | sing | 1.36Å | 1.40Å | |
| CAF | CAE | doub | 1.38Å | 1.36Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.44Å | Aromatic |
| CAD | CAO | sing | 1.47Å | 1.36Å | |
| CAO | CAP | doub | 1.35Å | 1.54Å | |
| CAU | OAT | sing | 1.43Å | 1.48Å | |
| OAT | CAR | sing | 1.35Å | 1.33Å | |
| CAP | CAR | sing | 1.42Å | 1.54Å | |
| CAP | CAQ | sing | 1.51Å | 1.47Å | |
| CAR | OAS | doub | 1.22Å | 1.21Å | |
| CAU | H1 | sing | 1.09Å | 1.10Å | |
| CAU | H2 | sing | 1.09Å | 1.10Å | |
| CAU | H3 | sing | 1.09Å | 1.10Å | |
| CAQ | H4 | sing | 1.09Å | 1.10Å | |
| CAQ | H5 | sing | 1.09Å | 1.10Å | |
| CAQ | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.08Å | 1.08Å | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAN | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| OAG | C1 | sing | 1.43Å | 44.22Å | |
| C1 | C2 | sing | 1.47Å | 0.00Å | |
| C2 | C3 | trip | 1.17Å | 0.00Å | |
| C1 | H17 | sing | 1.09Å | 0.00Å | |
| C1 | H18 | sing | 1.09Å | 0.00Å | |
| C3 | H16 | sing | 1.05Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAL | OAK | CAA | 107.5° | 117.0° |
| OAK | CAL | H13 | 109.5° | 109.5° |
| OAK | CAL | H14 | 109.5° | 109.4° |
| OAK | CAL | H15 | 109.5° | 109.4° |
| OAK | CAA | CAB | 118.8° | 119.9° |
| OAK | CAA | CAC | 119.7° | 119.9° |
| OAG | CAB | CAA | 120.8° | 120.0° |
| OAG | CAB | CAF | 115.7° | 119.9° |
| CAB | OAG | C1 | 45.7° | 117.0° |
| CAB | CAA | CAC | 121.6° | 120.1° |
| CAA | CAB | CAF | 123.4° | 120.2° |
| CAA | CAC | CAD | 115.4° | 119.9° |
| CAA | CAC | H12 | 122.3° | 120.1° |
| CAB | CAF | OAM | 121.2° | 120.0° |
| CAB | CAF | CAE | 115.0° | 120.0° |
| CAC | CAD | CAE | 122.5° | 119.8° |
| CAC | CAD | CAO | 119.3° | 120.1° |
| CAD | CAC | H12 | 122.3° | 120.0° |
| CAN | OAM | CAF | 118.8° | 117.0° |
| OAM | CAN | H9 | 109.5° | 109.5° |
| OAM | CAN | H10 | 109.5° | 109.5° |
| OAM | CAN | H11 | 109.5° | 109.4° |
| OAM | CAF | CAE | 123.8° | 120.0° |
| CAF | CAE | CAD | 122.0° | 119.9° |
| CAF | CAE | H8 | 119.0° | 120.0° |
| CAE | CAD | CAO | 118.1° | 120.1° |
| CAD | CAE | H8 | 119.0° | 120.1° |
| CAD | CAO | CAP | 121.9° | 120.0° |
| CAD | CAO | H7 | 119.1° | 120.0° |
| CAO | CAP | CAR | 127.5° | 119.9° |
| CAO | CAP | CAQ | 115.0° | 120.0° |
| CAP | CAO | H7 | 119.1° | 120.0° |
| CAU | OAT | CAR | 112.1° | 116.9° |
| OAT | CAU | H1 | 109.5° | 109.5° |
| OAT | CAU | H2 | 109.5° | 109.5° |
| OAT | CAU | H3 | 109.5° | 109.5° |
| OAT | CAR | CAP | 118.5° | 119.9° |
| OAT | CAR | OAS | 120.8° | 120.0° |
| CAR | CAP | CAQ | 117.4° | 120.0° |
| CAP | CAR | OAS | 120.7° | 120.0° |
| CAP | CAQ | H4 | 109.5° | 109.5° |
| CAP | CAQ | H5 | 109.5° | 109.5° |
| CAP | CAQ | H6 | 109.5° | 109.5° |
| H1 | CAU | H2 | 109.5° | 109.5° |
| H1 | CAU | H3 | 109.5° | 109.5° |
| H2 | CAU | H3 | 109.5° | 109.4° |
| H4 | CAQ | H5 | 109.5° | 109.4° |
| H4 | CAQ | H6 | 109.5° | 109.4° |
| H5 | CAQ | H6 | 109.5° | 109.5° |
| H9 | CAN | H10 | 109.5° | 109.4° |
| H9 | CAN | H11 | 109.4° | 109.5° |
| H10 | CAN | H11 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.4° | 109.5° |
| H13 | CAL | H15 | 109.5° | 109.5° |
| H14 | CAL | H15 | 109.5° | 109.5° |
| OAG | C1 | C2 | 90.0° | 109.5° |
| OAG | C1 | H17 | 90.0° | 109.5° |
| OAG | C1 | H18 | 90.0° | 109.5° |
| C1 | C2 | C3 | 90.0° | 179.9° |
| C2 | C1 | H17 | 90.0° | 109.4° |
| C2 | C1 | H18 | 90.0° | 109.5° |
| C2 | C3 | H16 | 90.0° | 179.9° |
| H17 | C1 | H18 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAL | OAK | CAA | CAB | 164.7° | 180.0° |
| CAL | OAK | CAA | CAC | 15.6° | 0.8° |
| OAK | CAL | H13 | H14 | 120.0° | 120.0° |
| OAK | CAL | H13 | H15 | 120.0° | 120.0° |
| OAK | CAL | H14 | H15 | 120.0° | 119.9° |
| OAK | CAA | CAB | OAG | 0.1° | 0.7° |
| OAK | CAA | CAB | CAC | 179.6° | 179.2° |
| OAK | CAA | CAB | CAF | 179.5° | 180.0° |
| OAK | CAA | CAC | CAD | 179.1° | 179.7° |
| OAK | CAA | CAC | H12 | 0.9° | 0.2° |
| CAA | OAK | CAL | H13 | 180.0° | 60.0° |
| CAA | OAK | CAL | H14 | 60.0° | 180.0° |
| CAA | OAK | CAL | H15 | 60.0° | 60.0° |
| OAG | CAB | CAA | CAF | 179.5° | 179.3° |
| OAG | CAB | CAA | CAC | 179.7° | 180.0° |
| OAG | CAB | CAF | OAM | 1.2° | 0.3° |
| OAG | CAB | CAF | CAE | 178.5° | 179.7° |
| CAB | OAG | C1 | C2 | 90.0° | 179.9° |
| CAB | OAG | C1 | H17 | 90.0° | 60.0° |
| CAB | OAG | C1 | H18 | 90.0° | 60.0° |
| CAB | CAA | CAC | CAD | 1.3° | 0.5° |
| CAA | CAB | CAF | OAM | 179.3° | 179.5° |
| CAA | CAB | CAF | CAE | 2.0° | 0.5° |
| CAB | CAA | CAC | H12 | 178.7° | 179.5° |
| CAA | CAB | OAG | C1 | 35.5° | 90.0° |
| CAC | CAA | CAB | CAF | 0.9° | 0.8° |
| CAA | CAC | CAD | H12 | 180.0° | 180.0° |
| CAA | CAC | CAD | CAE | 3.1° | 0.0° |
| CAA | CAC | CAD | CAO | 178.2° | 179.7° |
| CAB | CAF | OAM | CAN | 20.8° | 180.0° |
| CAB | CAF | OAM | CAE | 177.0° | 180.0° |
| CAB | CAF | CAE | CAD | 3.7° | 0.0° |
| CAB | CAF | CAE | H8 | 176.4° | 180.0° |
| CAF | CAB | OAG | C1 | 144.0° | 90.8° |
| CAC | CAD | CAE | CAF | 4.5° | 0.3° |
| CAC | CAD | CAE | CAO | 175.2° | 179.7° |
| CAC | CAD | CAO | CAP | 155.7° | 44.8° |
| CAC | CAD | CAO | H7 | 24.3° | 135.2° |
| CAC | CAD | CAE | H8 | 175.5° | 179.8° |
| CAN | OAM | CAF | CAE | 162.2° | 0.0° |
| OAM | CAN | H9 | H10 | 120.0° | 120.0° |
| OAM | CAN | H9 | H11 | 120.0° | 120.0° |
| OAM | CAN | H10 | H11 | 120.0° | 120.0° |
| OAM | CAF | CAE | CAD | 179.1° | 180.0° |
| OAM | CAF | CAE | H8 | 0.9° | 0.0° |
| CAF | OAM | CAN | H9 | 180.0° | 60.0° |
| CAF | OAM | CAN | H10 | 60.0° | 59.9° |
| CAF | OAM | CAN | H11 | 60.0° | 180.0° |
| CAF | CAE | CAD | H8 | 180.0° | 179.9° |
| CAF | CAE | CAD | CAO | 179.7° | 180.0° |
| CAE | CAD | CAO | CAP | 28.9° | 135.5° |
| CAE | CAD | CAO | H7 | 151.0° | 44.5° |
| CAE | CAD | CAC | H12 | 176.9° | 180.0° |
| CAD | CAO | CAP | H7 | 180.0° | 180.0° |
| CAD | CAO | CAP | CAR | 9.5° | 11.5° |
| CAD | CAO | CAP | CAQ | 172.0° | 168.4° |
| CAO | CAD | CAE | H8 | 0.3° | 0.1° |
| CAO | CAD | CAC | H12 | 1.8° | 0.3° |
| CAO | CAP | CAR | OAT | 1.0° | 172.8° |
| CAO | CAP | CAR | CAQ | 178.4° | 180.0° |
| CAO | CAP | CAR | OAS | 179.3° | 7.3° |
| CAO | CAP | CAQ | H4 | 180.0° | 90.0° |
| CAO | CAP | CAQ | H5 | 60.0° | 30.0° |
| CAO | CAP | CAQ | H6 | 60.0° | 150.0° |
| CAU | OAT | CAR | CAP | 114.2° | 180.0° |
| CAU | OAT | CAR | OAS | 66.1° | 0.1° |
| OAT | CAU | H1 | H2 | 120.0° | 120.0° |
| OAT | CAU | H1 | H3 | 120.0° | 120.0° |
| OAT | CAU | H2 | H3 | 120.0° | 120.0° |
| OAT | CAR | CAP | OAS | 179.7° | 179.9° |
| OAT | CAR | CAP | CAQ | 179.4° | 7.2° |
| CAR | OAT | CAU | H1 | 180.0° | 60.0° |
| CAR | OAT | CAU | H2 | 60.0° | 180.0° |
| CAR | OAT | CAU | H3 | 60.0° | 60.1° |
| CAR | CAP | CAQ | H4 | 1.4° | 90.0° |
| CAR | CAP | CAQ | H5 | 118.6° | 150.0° |
| CAR | CAP | CAQ | H6 | 121.4° | 30.0° |
| CAR | CAP | CAO | H7 | 170.5° | 168.5° |
| CAQ | CAP | CAR | OAS | 0.9° | 172.7° |
| CAP | CAQ | H4 | H5 | 120.0° | 120.0° |
| CAP | CAQ | H4 | H6 | 120.0° | 120.0° |
| CAP | CAQ | H5 | H6 | 120.0° | 120.1° |
| CAQ | CAP | CAO | H7 | 8.0° | 11.6° |
| H1 | CAU | H2 | H3 | 120.0° | 120.0° |
| H4 | CAQ | H5 | H6 | 120.0° | 119.9° |
| H9 | CAN | H10 | H11 | 120.0° | 120.1° |
| H13 | CAL | H14 | H15 | 120.0° | 120.1° |
| OAG | C1 | C2 | H17 | 90.0° | 120.0° |
| OAG | C1 | C2 | H18 | 90.0° | 120.0° |
| OAG | C1 | C2 | C3 | 90.0° | 30.6° |
| OAG | C1 | H17 | H18 | 90.0° | 120.0° |
| C2 | C1 | H17 | H18 | 90.0° | 120.0° |
| C1 | C2 | C3 | H16 | 90.0° | 152.2° |
| C3 | C2 | C1 | H17 | 90.0° | 150.6° |
| C3 | C2 | C1 | H18 | 90.0° | 89.5° |
