A1JBK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAJ | sing | 1.54Å | 1.51Å | |
| CAI | CAH | sing | 1.52Å | 1.42Å | |
| CAJ | OAG | sing | 1.43Å | 1.46Å | |
| CAJ | CAK | sing | 1.51Å | 1.53Å | |
| OAT | CAH | doub | 1.21Å | 1.18Å | |
| CAH | CAE | sing | 1.47Å | 1.47Å | |
| OAG | CAF | sing | 1.35Å | 1.52Å | |
| CAE | CAF | doub | 1.41Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.41Å | Aromatic |
| OAU | CAD | sing | 1.36Å | 1.40Å | |
| CAF | CAA | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAM | doub | 1.38Å | 1.38Å | Aromatic |
| CAK | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CAB | OAV | sing | 1.36Å | 1.40Å | |
| CAL | CAP | doub | 1.39Å | 1.38Å | Aromatic |
| CAO | CAP | sing | 1.39Å | 1.38Å | Aromatic |
| CAP | OAR | sing | 1.36Å | 1.40Å | |
| OAR | CAS | sing | 1.43Å | 1.40Å | |
| CAI | H1 | sing | 1.09Å | 1.10Å | |
| CAI | H2 | sing | 1.09Å | 1.10Å | |
| OAU | H3 | sing | 0.97Å | 0.95Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| OAV | H5 | sing | 0.97Å | 0.95Å | |
| CAA | H6 | sing | 1.08Å | 1.08Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAL | H041 | sing | 1.08Å | 1.08Å | |
| CAS | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H10 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H13 | sing | 1.08Å | 1.08Å | |
| CAN | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAI | CAH | 112.6° | 107.2° |
| CAI | CAJ | OAG | 113.4° | 109.4° |
| CAI | CAJ | CAK | 123.6° | 109.5° |
| CAJ | CAI | H1 | 108.7° | 109.9° |
| CAJ | CAI | H2 | 108.7° | 109.9° |
| CAI | CAJ | H7 | 108.5° | 109.5° |
| CAI | CAH | OAT | 120.9° | 121.7° |
| CAI | CAH | CAE | 118.2° | 116.5° |
| CAH | CAI | H1 | 108.7° | 109.9° |
| CAH | CAI | H2 | 108.7° | 109.9° |
| OAG | CAJ | CAK | 92.5° | 109.5° |
| CAJ | OAG | CAF | 115.6° | 118.6° |
| OAG | CAJ | H7 | 109.2° | 109.5° |
| CAJ | CAK | CAM | 118.8° | 120.0° |
| CAJ | CAK | CAN | 121.5° | 120.0° |
| CAK | CAJ | H7 | 108.3° | 109.5° |
| OAT | CAH | CAE | 120.8° | 121.7° |
| CAH | CAE | CAF | 119.2° | 119.1° |
| CAH | CAE | CAD | 120.6° | 120.7° |
| OAG | CAF | CAE | 120.5° | 120.8° |
| OAG | CAF | CAA | 119.8° | 119.9° |
| CAF | CAE | CAD | 120.3° | 120.3° |
| CAE | CAF | CAA | 119.7° | 119.3° |
| CAE | CAD | OAU | 120.2° | 120.2° |
| CAE | CAD | CAC | 119.8° | 119.5° |
| OAU | CAD | CAC | 120.0° | 120.3° |
| CAD | OAU | H3 | 109.5° | 114.0° |
| CAF | CAA | CAB | 120.1° | 120.2° |
| CAF | CAA | H6 | 120.0° | 119.8° |
| CAM | CAK | CAN | 119.7° | 120.1° |
| CAK | CAM | CAL | 120.3° | 120.1° |
| CAK | CAM | H8 | 119.9° | 119.9° |
| CAK | CAN | CAO | 120.0° | 120.1° |
| CAK | CAN | H14 | 120.0° | 120.0° |
| CAM | CAL | CAP | 120.0° | 119.9° |
| CAL | CAM | H8 | 119.9° | 120.0° |
| CAM | CAL | H041 | 120.0° | 120.0° |
| CAD | CAC | CAB | 120.0° | 120.1° |
| CAD | CAC | H4 | 120.0° | 119.9° |
| CAA | CAB | CAC | 120.1° | 120.7° |
| CAA | CAB | OAV | 119.8° | 119.7° |
| CAB | CAA | H6 | 119.9° | 119.9° |
| CAC | CAB | OAV | 120.1° | 119.6° |
| CAB | CAC | H4 | 120.0° | 120.0° |
| CAN | CAO | CAP | 120.2° | 119.9° |
| CAN | CAO | H13 | 119.9° | 120.0° |
| CAO | CAN | H14 | 120.0° | 119.9° |
| CAB | OAV | H5 | 109.5° | 114.0° |
| CAL | CAP | CAO | 119.8° | 119.9° |
| CAL | CAP | OAR | 119.8° | 120.0° |
| CAP | CAL | H041 | 120.0° | 120.0° |
| CAO | CAP | OAR | 120.4° | 120.0° |
| CAP | CAO | H13 | 119.9° | 120.0° |
| CAP | OAR | CAS | 115.3° | 117.0° |
| OAR | CAS | H11 | 109.5° | 109.4° |
| OAR | CAS | H10 | 109.5° | 109.5° |
| OAR | CAS | H12 | 109.4° | 109.4° |
| H1 | CAI | H2 | 109.5° | 109.9° |
| H11 | CAS | H10 | 109.4° | 109.5° |
| H11 | CAS | H12 | 109.5° | 109.4° |
| H10 | CAS | H12 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAI | CAH | H1 | 120.5° | 119.5° |
| CAJ | CAI | CAH | H2 | 120.5° | 119.4° |
| CAI | CAJ | OAG | CAK | 128.6° | 120.0° |
| CAI | CAJ | OAG | H7 | 121.1° | 120.0° |
| CAI | CAJ | CAK | H7 | 128.3° | 120.1° |
| CAJ | CAI | CAH | OAT | 136.4° | 139.9° |
| CAJ | CAI | CAH | CAE | 43.4° | 40.2° |
| CAI | CAJ | OAG | CAF | 36.0° | 52.5° |
| CAI | CAJ | CAK | CAM | 35.4° | 100.0° |
| CAI | CAJ | CAK | CAN | 144.8° | 80.3° |
| CAJ | CAI | H1 | H2 | 118.6° | 121.1° |
| CAH | CAI | CAJ | OAG | 53.0° | 58.7° |
| CAH | CAI | CAJ | CAK | 57.3° | 178.6° |
| CAI | CAH | OAT | CAE | 179.9° | 180.0° |
| CAI | CAH | CAE | CAF | 17.5° | 12.3° |
| CAI | CAH | CAE | CAD | 162.4° | 167.8° |
| CAH | CAI | H1 | H2 | 118.6° | 121.1° |
| CAH | CAI | CAJ | H7 | 174.5° | 61.3° |
| OAG | CAJ | CAK | H7 | 111.2° | 120.1° |
| CAJ | OAG | CAF | CAE | 10.4° | 22.6° |
| CAJ | OAG | CAF | CAA | 169.6° | 157.7° |
| OAG | CAJ | CAK | CAM | 155.9° | 140.1° |
| OAG | CAJ | CAK | CAN | 24.3° | 39.5° |
| OAG | CAJ | CAI | H1 | 67.5° | 60.8° |
| OAG | CAJ | CAI | H2 | 173.4° | 178.1° |
| CAK | CAJ | OAG | CAF | 92.5° | 172.5° |
| CAJ | CAK | CAM | CAN | 179.8° | 179.6° |
| CAJ | CAK | CAM | CAL | 179.9° | 180.0° |
| CAJ | CAK | CAN | CAO | 180.0° | 179.7° |
| CAK | CAJ | CAI | H1 | 177.7° | 59.2° |
| CAK | CAJ | CAI | H2 | 63.2° | 62.0° |
| CAJ | CAK | CAM | H8 | 0.1° | 0.0° |
| CAJ | CAK | CAN | H14 | 0.0° | 0.1° |
| OAT | CAH | CAE | CAF | 162.4° | 167.7° |
| OAT | CAH | CAE | CAD | 17.7° | 12.2° |
| OAT | CAH | CAI | H1 | 103.1° | 100.7° |
| OAT | CAH | CAI | H2 | 16.0° | 20.4° |
| CAH | CAE | CAF | OAG | 0.1° | 1.0° |
| CAH | CAE | CAF | CAD | 179.9° | 179.9° |
| CAH | CAE | CAD | OAU | 0.0° | 0.6° |
| CAH | CAE | CAF | CAA | 179.9° | 179.3° |
| CAH | CAE | CAD | CAC | 179.9° | 179.4° |
| CAE | CAH | CAI | H1 | 77.1° | 79.3° |
| CAE | CAH | CAI | H2 | 163.9° | 159.6° |
| OAG | CAF | CAE | CAA | 179.9° | 179.7° |
| OAG | CAF | CAE | CAD | 180.0° | 179.1° |
| OAG | CAF | CAA | CAB | 180.0° | 179.4° |
| OAG | CAF | CAA | H6 | 0.0° | 0.6° |
| CAF | OAG | CAJ | H7 | 157.1° | 67.4° |
| CAF | CAE | CAD | OAU | 179.9° | 179.5° |
| CAF | CAE | CAD | CAC | 0.0° | 0.6° |
| CAE | CAF | CAA | CAB | 0.1° | 0.3° |
| CAE | CAF | CAA | H6 | 179.9° | 179.7° |
| CAE | CAD | OAU | CAC | 179.9° | 179.9° |
| CAD | CAE | CAF | CAA | 0.1° | 0.6° |
| CAE | CAD | CAC | CAB | 0.0° | 0.2° |
| CAE | CAD | OAU | H3 | 6.9° | 90.0° |
| CAE | CAD | CAC | H4 | 180.0° | 179.9° |
| OAU | CAD | CAC | CAB | 180.0° | 179.9° |
| OAU | CAD | CAC | H4 | 0.1° | 0.1° |
| CAF | CAA | CAB | H6 | 180.0° | 179.9° |
| CAF | CAA | CAB | CAC | 0.0° | 0.1° |
| CAF | CAA | CAB | OAV | 180.0° | 180.0° |
| CAK | CAM | CAL | H8 | 180.0° | 179.9° |
| CAM | CAK | CAN | CAO | 0.2° | 0.7° |
| CAK | CAM | CAL | CAP | 0.1° | 0.1° |
| CAM | CAK | CAJ | H7 | 92.9° | 20.0° |
| CAK | CAM | CAL | H041 | 179.9° | 180.0° |
| CAM | CAK | CAN | H14 | 179.8° | 179.7° |
| CAN | CAK | CAM | CAL | 0.1° | 0.4° |
| CAK | CAN | CAO | H14 | 180.0° | 179.6° |
| CAK | CAN | CAO | CAP | 0.2° | 0.7° |
| CAN | CAK | CAJ | H7 | 86.9° | 159.6° |
| CAN | CAK | CAM | H8 | 179.9° | 179.7° |
| CAK | CAN | CAO | H13 | 179.8° | 179.7° |
| CAM | CAL | CAP | H041 | 180.0° | 179.9° |
| CAM | CAL | CAP | CAO | 0.1° | 0.1° |
| CAM | CAL | CAP | OAR | 179.8° | 180.0° |
| CAD | CAC | CAB | CAA | 0.0° | 0.1° |
| CAD | CAC | CAB | H4 | 180.0° | 179.9° |
| CAD | CAC | CAB | OAV | 180.0° | 179.9° |
| CAC | CAD | OAU | H3 | 173.2° | 90.0° |
| CAA | CAB | CAC | OAV | 180.0° | 180.0° |
| CAA | CAB | CAC | H4 | 180.0° | 179.8° |
| CAA | CAB | OAV | H5 | 180.0° | 89.9° |
| CAC | CAB | OAV | H5 | 0.0° | 90.0° |
| CAC | CAB | CAA | H6 | 179.9° | 180.0° |
| CAN | CAO | CAP | CAL | 0.1° | 0.4° |
| CAN | CAO | CAP | H13 | 180.0° | 179.6° |
| CAN | CAO | CAP | OAR | 180.0° | 179.7° |
| OAV | CAB | CAC | H4 | 0.0° | 0.1° |
| OAV | CAB | CAA | H6 | 0.0° | 0.0° |
| CAL | CAP | CAO | OAR | 179.9° | 180.0° |
| CAL | CAP | OAR | CAS | 146.2° | 179.9° |
| CAP | CAL | CAM | H8 | 179.9° | 180.0° |
| CAL | CAP | CAO | H13 | 179.9° | 180.0° |
| CAO | CAP | OAR | CAS | 33.8° | 0.0° |
| CAO | CAP | CAL | H041 | 179.9° | 180.0° |
| CAP | CAO | CAN | H14 | 179.8° | 179.7° |
| OAR | CAP | CAL | H041 | 0.2° | 0.0° |
| CAP | OAR | CAS | H11 | 180.0° | 59.9° |
| CAP | OAR | CAS | H10 | 60.0° | 180.0° |
| CAP | OAR | CAS | H12 | 60.0° | 60.0° |
| OAR | CAP | CAO | H13 | 0.0° | 0.1° |
| OAR | CAS | H11 | H10 | 120.0° | 120.0° |
| OAR | CAS | H11 | H12 | 120.0° | 119.9° |
| OAR | CAS | H10 | H12 | 120.0° | 120.0° |
| H1 | CAI | CAJ | H7 | 54.0° | 179.2° |
| H2 | CAI | CAJ | H7 | 65.0° | 58.1° |
| H8 | CAM | CAL | H041 | 0.1° | 0.0° |
| H11 | CAS | H10 | H12 | 120.0° | 120.0° |
| H13 | CAO | CAN | H14 | 0.2° | 0.1° |
