AJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAQ | doub | 1.22Å | 1.24Å | |
| CAJ | CAQ | sing | 1.41Å | 1.40Å | |
| CAJ | CAM | doub | 1.36Å | 1.41Å | |
| CAQ | NAL | sing | 1.34Å | 1.41Å | |
| CAA | CAM | sing | 1.51Å | 1.56Å | |
| CAM | CAS | sing | 1.46Å | 1.42Å | |
| NAL | CAR | sing | 1.38Å | 1.40Å | |
| CAS | CAR | doub | 1.41Å | 1.41Å | Aromatic |
| CAS | CAI | sing | 1.40Å | 1.43Å | Aromatic |
| CAR | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | CAH | doub | 1.36Å | 1.42Å | Aromatic |
| CAK | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAH | CAO | sing | 1.40Å | 1.40Å | Aromatic |
| CAO | CAP | sing | 1.48Å | 1.41Å | |
| FAC | CAN | sing | 1.35Å | 1.38Å | |
| CAP | CAN | doub | 1.40Å | 1.44Å | Aromatic |
| CAP | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CAF | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| NAL | H5 | sing | 0.97Å | 1.00Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAE | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAQ | CAJ | 122.6° | 119.2° |
| OAB | CAQ | NAL | 118.3° | 119.1° |
| CAQ | CAJ | CAM | 120.3° | 120.2° |
| CAJ | CAQ | NAL | 119.1° | 121.7° |
| CAQ | CAJ | H4 | 119.8° | 119.9° |
| CAJ | CAM | CAA | 119.5° | 120.7° |
| CAJ | CAM | CAS | 120.2° | 118.5° |
| CAM | CAJ | H4 | 119.8° | 119.9° |
| CAQ | NAL | CAR | 121.5° | 120.9° |
| CAQ | NAL | H5 | 119.2° | 119.6° |
| CAA | CAM | CAS | 120.3° | 120.7° |
| CAM | CAA | H1 | 109.5° | 109.5° |
| CAM | CAA | H2 | 109.5° | 109.5° |
| CAM | CAA | H3 | 109.4° | 109.5° |
| CAM | CAS | CAR | 119.1° | 119.0° |
| CAM | CAS | CAI | 123.1° | 121.0° |
| NAL | CAR | CAS | 119.8° | 119.6° |
| NAL | CAR | CAK | 119.3° | 120.8° |
| CAR | NAL | H5 | 119.3° | 119.5° |
| CAR | CAS | CAI | 117.7° | 120.0° |
| CAS | CAR | CAK | 121.0° | 119.6° |
| CAS | CAI | CAH | 120.8° | 119.9° |
| CAS | CAI | H7 | 119.6° | 120.1° |
| CAR | CAK | CAO | 121.5° | 119.6° |
| CAR | CAK | H6 | 119.2° | 120.2° |
| CAI | CAH | CAO | 120.2° | 120.5° |
| CAH | CAI | H7 | 119.6° | 120.1° |
| CAI | CAH | H8 | 119.9° | 119.7° |
| CAK | CAO | CAH | 118.9° | 120.4° |
| CAK | CAO | CAP | 118.7° | 119.8° |
| CAO | CAK | H6 | 119.3° | 120.2° |
| CAH | CAO | CAP | 122.4° | 119.8° |
| CAO | CAH | H8 | 119.9° | 119.8° |
| CAO | CAP | CAN | 121.2° | 120.1° |
| CAO | CAP | CAG | 120.1° | 120.1° |
| FAC | CAN | CAP | 124.2° | 120.1° |
| FAC | CAN | CAF | 117.3° | 120.1° |
| CAN | CAP | CAG | 118.7° | 119.8° |
| CAP | CAN | CAF | 118.5° | 119.8° |
| CAP | CAG | CAE | 121.6° | 119.9° |
| CAP | CAG | H9 | 119.2° | 120.1° |
| CAN | CAF | CAD | 121.1° | 120.1° |
| CAN | CAF | H12 | 119.5° | 120.0° |
| CAG | CAE | CAD | 120.2° | 120.2° |
| CAE | CAG | H9 | 119.2° | 120.1° |
| CAG | CAE | H10 | 119.9° | 119.9° |
| CAF | CAD | CAE | 119.9° | 120.3° |
| CAF | CAD | H11 | 120.1° | 119.8° |
| CAD | CAF | H12 | 119.5° | 120.0° |
| CAD | CAE | H10 | 119.9° | 119.9° |
| CAE | CAD | H11 | 120.0° | 119.9° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAQ | CAJ | NAL | 178.6° | 179.9° |
| OAB | CAQ | CAJ | CAM | 178.8° | 180.0° |
| OAB | CAQ | NAL | CAR | 178.5° | 180.0° |
| OAB | CAQ | CAJ | H4 | 1.2° | 0.0° |
| OAB | CAQ | NAL | H5 | 1.5° | 0.0° |
| CAQ | CAJ | CAM | H4 | 180.0° | 179.9° |
| CAQ | CAJ | CAM | CAA | 179.6° | 180.0° |
| CAQ | CAJ | CAM | CAS | 0.1° | 0.4° |
| CAJ | CAQ | NAL | CAR | 0.1° | 0.1° |
| CAJ | CAQ | NAL | H5 | 179.9° | 180.0° |
| CAM | CAJ | CAQ | NAL | 0.1° | 0.1° |
| CAJ | CAM | CAA | CAS | 179.7° | 179.6° |
| CAJ | CAM | CAS | CAR | 0.2° | 0.6° |
| CAJ | CAM | CAS | CAI | 179.0° | 179.8° |
| CAJ | CAM | CAA | H1 | 180.0° | 89.7° |
| CAJ | CAM | CAA | H2 | 60.0° | 30.3° |
| CAJ | CAM | CAA | H3 | 60.0° | 150.3° |
| CAQ | NAL | CAR | H5 | 180.0° | 180.0° |
| CAQ | NAL | CAR | CAS | 0.5° | 0.3° |
| CAQ | NAL | CAR | CAK | 179.6° | 179.9° |
| NAL | CAQ | CAJ | H4 | 179.8° | 180.0° |
| CAA | CAM | CAS | CAR | 179.9° | 179.8° |
| CAA | CAM | CAS | CAI | 0.7° | 0.1° |
| CAM | CAA | H1 | H2 | 120.0° | 120.0° |
| CAM | CAA | H1 | H3 | 120.0° | 120.0° |
| CAM | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAM | CAJ | H4 | 0.4° | 0.1° |
| CAM | CAS | CAR | NAL | 0.5° | 0.5° |
| CAM | CAS | CAR | CAI | 179.3° | 179.7° |
| CAM | CAS | CAR | CAK | 179.6° | 179.6° |
| CAM | CAS | CAI | CAH | 179.4° | 179.9° |
| CAS | CAM | CAA | H1 | 0.3° | 89.9° |
| CAS | CAM | CAA | H2 | 120.3° | 150.0° |
| CAS | CAM | CAA | H3 | 119.7° | 30.1° |
| CAS | CAM | CAJ | H4 | 179.9° | 179.7° |
| CAM | CAS | CAI | H7 | 0.6° | 0.1° |
| NAL | CAR | CAS | CAK | 179.1° | 179.8° |
| NAL | CAR | CAS | CAI | 178.8° | 179.8° |
| NAL | CAR | CAK | CAO | 179.4° | 180.0° |
| NAL | CAR | CAK | H6 | 0.5° | 0.1° |
| CAR | CAS | CAI | CAH | 1.4° | 0.2° |
| CAS | CAR | CAK | CAO | 0.3° | 0.2° |
| CAS | CAR | NAL | H5 | 179.6° | 179.8° |
| CAS | CAR | CAK | H6 | 179.7° | 179.7° |
| CAR | CAS | CAI | H7 | 178.7° | 179.7° |
| CAI | CAS | CAR | CAK | 0.3° | 0.0° |
| CAS | CAI | CAH | H7 | 180.0° | 180.0° |
| CAS | CAI | CAH | CAO | 1.8° | 0.7° |
| CAS | CAI | CAH | H8 | 178.2° | 180.0° |
| CAR | CAK | CAO | H6 | 180.0° | 179.9° |
| CAR | CAK | CAO | CAH | 0.1° | 0.7° |
| CAR | CAK | CAO | CAP | 177.7° | 180.0° |
| CAK | CAR | NAL | H5 | 0.4° | 0.1° |
| CAI | CAH | CAO | CAK | 1.2° | 1.0° |
| CAI | CAH | CAO | H8 | 180.0° | 179.3° |
| CAI | CAH | CAO | CAP | 178.6° | 179.8° |
| CAK | CAO | CAH | CAP | 177.5° | 179.3° |
| CAK | CAO | CAP | CAN | 51.4° | 130.0° |
| CAK | CAO | CAP | CAG | 128.8° | 49.7° |
| CAK | CAO | CAH | H8 | 178.8° | 179.7° |
| CAH | CAO | CAP | CAN | 126.1° | 49.2° |
| CAH | CAO | CAP | CAG | 53.8° | 131.0° |
| CAH | CAO | CAK | H6 | 179.9° | 179.2° |
| CAO | CAH | CAI | H7 | 178.2° | 179.3° |
| CAO | CAP | CAN | FAC | 0.7° | 0.0° |
| CAO | CAP | CAN | CAG | 179.8° | 179.7° |
| CAO | CAP | CAN | CAF | 179.2° | 179.7° |
| CAO | CAP | CAG | CAE | 179.6° | 180.0° |
| CAP | CAO | CAK | H6 | 2.3° | 0.0° |
| CAP | CAO | CAH | H8 | 1.4° | 0.5° |
| CAO | CAP | CAG | H9 | 0.4° | 0.1° |
| FAC | CAN | CAP | CAF | 178.6° | 179.7° |
| FAC | CAN | CAP | CAG | 179.2° | 179.7° |
| FAC | CAN | CAF | CAD | 179.8° | 179.8° |
| FAC | CAN | CAF | H12 | 0.2° | 0.0° |
| CAN | CAP | CAG | CAE | 0.6° | 0.2° |
| CAP | CAN | CAF | CAD | 1.6° | 0.5° |
| CAN | CAP | CAG | H9 | 179.4° | 179.8° |
| CAP | CAN | CAF | H12 | 178.4° | 179.7° |
| CAG | CAP | CAN | CAF | 0.6° | 0.5° |
| CAP | CAG | CAE | H9 | 180.0° | 180.0° |
| CAP | CAG | CAE | CAD | 0.9° | 0.1° |
| CAP | CAG | CAE | H10 | 179.1° | 179.9° |
| CAN | CAF | CAD | H12 | 180.0° | 179.8° |
| CAN | CAF | CAD | CAE | 1.3° | 0.2° |
| CAN | CAF | CAD | H11 | 178.7° | 179.7° |
| CAG | CAE | CAD | CAF | 0.1° | 0.1° |
| CAG | CAE | CAD | H10 | 180.0° | 179.9° |
| CAG | CAE | CAD | H11 | 179.9° | 180.0° |
| CAF | CAD | CAE | H11 | 180.0° | 179.9° |
| CAF | CAD | CAE | H10 | 179.9° | 180.0° |
| CAD | CAE | CAG | H9 | 179.1° | 179.9° |
| CAE | CAD | CAF | H12 | 178.7° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H7 | CAI | CAH | H8 | 1.8° | 0.0° |
| H9 | CAG | CAE | H10 | 0.9° | 0.0° |
| H10 | CAE | CAD | H11 | 0.1° | 0.1° |
| H11 | CAD | CAF | H12 | 1.3° | 0.0° |
