4AJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAS | sing | 1.36Å | 1.38Å | |
| CLAC | CAO | sing | 1.74Å | 1.74Å | |
| CLAD | CAP | sing | 1.74Å | 1.70Å | |
| CAS | CAO | doub | 1.39Å | 1.37Å | Aromatic |
| CAS | CAP | sing | 1.39Å | 1.41Å | Aromatic |
| CAO | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAP | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAR | doub | 1.40Å | 1.44Å | Aromatic |
| CAJ | CAR | sing | 1.40Å | 1.38Å | Aromatic |
| CAR | CAU | sing | 1.48Å | 1.34Å | |
| CAU | NAL | doub | 1.31Å | 1.40Å | Aromatic |
| CAU | OAM | sing | 1.35Å | 1.31Å | Aromatic |
| NAL | NAK | sing | 1.29Å | 1.30Å | Aromatic |
| OAM | CAT | sing | 1.35Å | 1.40Å | Aromatic |
| NAK | CAT | doub | 1.31Å | 1.34Å | Aromatic |
| CAT | CAQ | sing | 1.48Å | 1.34Å | |
| CAH | CAQ | doub | 1.40Å | 1.38Å | Aromatic |
| CAH | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAQ | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| OAA | CAN | sing | 1.36Å | 1.35Å | |
| CAN | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAG | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| OAA | H2 | sing | 0.97Å | 0.95Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| OAB | H7 | sing | 0.97Å | 0.95Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAS | CAO | 118.1° | 119.9° |
| OAB | CAS | CAP | 120.7° | 119.9° |
| CAS | OAB | H7 | 109.5° | 114.0° |
| CLAC | CAO | CAS | 119.4° | 120.0° |
| CLAC | CAO | CAI | 121.7° | 120.0° |
| CLAD | CAP | CAS | 122.6° | 120.0° |
| CLAD | CAP | CAJ | 117.4° | 119.9° |
| CAO | CAS | CAP | 121.2° | 120.2° |
| CAS | CAO | CAI | 118.9° | 120.1° |
| CAS | CAP | CAJ | 120.0° | 120.1° |
| CAO | CAI | CAR | 120.4° | 119.9° |
| CAO | CAI | H6 | 119.8° | 120.1° |
| CAP | CAJ | CAR | 120.2° | 119.9° |
| CAP | CAJ | H8 | 119.9° | 120.0° |
| CAI | CAR | CAJ | 119.2° | 119.9° |
| CAI | CAR | CAU | 121.3° | 120.1° |
| CAR | CAI | H6 | 119.8° | 120.0° |
| CAJ | CAR | CAU | 119.6° | 120.1° |
| CAR | CAJ | H8 | 119.9° | 120.1° |
| CAR | CAU | NAL | 121.1° | 126.3° |
| CAR | CAU | OAM | 129.2° | 126.3° |
| NAL | CAU | OAM | 109.8° | 107.4° |
| CAU | NAL | NAK | 107.9° | 109.4° |
| CAU | OAM | CAT | 104.6° | 106.3° |
| NAL | NAK | CAT | 108.2° | 109.4° |
| OAM | CAT | NAK | 109.6° | 107.5° |
| OAM | CAT | CAQ | 123.8° | 126.2° |
| NAK | CAT | CAQ | 126.6° | 126.3° |
| CAT | CAQ | CAH | 117.8° | 120.1° |
| CAT | CAQ | CAG | 122.9° | 120.1° |
| CAQ | CAH | CAN | 120.9° | 119.8° |
| CAH | CAQ | CAG | 119.3° | 119.8° |
| CAQ | CAH | H1 | 119.6° | 120.1° |
| CAH | CAN | OAA | 118.2° | 120.0° |
| CAH | CAN | CAF | 120.0° | 120.0° |
| CAN | CAH | H1 | 119.5° | 120.1° |
| CAQ | CAG | CAE | 119.8° | 119.9° |
| CAQ | CAG | H5 | 120.1° | 120.0° |
| OAA | CAN | CAF | 121.8° | 120.0° |
| CAN | OAA | H2 | 109.5° | 113.9° |
| CAN | CAF | CAE | 119.6° | 120.3° |
| CAN | CAF | H3 | 120.3° | 119.9° |
| CAG | CAE | CAF | 120.3° | 120.2° |
| CAG | CAE | H4 | 119.9° | 119.9° |
| CAE | CAG | H5 | 120.1° | 120.0° |
| CAE | CAF | H3 | 120.2° | 119.9° |
| CAF | CAE | H4 | 119.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAS | CAO | CLAC | 0.9° | 0.0° |
| OAB | CAS | CAP | CLAD | 0.6° | 0.1° |
| OAB | CAS | CAO | CAP | 179.4° | 179.9° |
| OAB | CAS | CAO | CAI | 179.8° | 180.0° |
| OAB | CAS | CAP | CAJ | 179.2° | 179.8° |
| CLAC | CAO | CAS | CAI | 179.4° | 180.0° |
| CLAC | CAO | CAS | CAP | 179.7° | 180.0° |
| CLAC | CAO | CAI | CAR | 178.9° | 180.0° |
| CLAC | CAO | CAI | H6 | 1.1° | 0.1° |
| CLAD | CAP | CAS | CAO | 180.0° | 180.0° |
| CLAD | CAP | CAS | CAJ | 179.8° | 179.7° |
| CLAD | CAP | CAJ | CAR | 178.6° | 179.8° |
| CLAD | CAP | CAJ | H8 | 1.4° | 0.2° |
| CAO | CAS | CAP | CAJ | 0.1° | 0.3° |
| CAS | CAO | CAI | CAR | 0.5° | 0.0° |
| CAS | CAO | CAI | H6 | 179.5° | 180.0° |
| CAO | CAS | OAB | H7 | 180.0° | 90.1° |
| CAP | CAS | CAO | CAI | 0.4° | 0.0° |
| CAS | CAP | CAJ | CAR | 1.5° | 0.5° |
| CAP | CAS | OAB | H7 | 0.6° | 90.0° |
| CAS | CAP | CAJ | H8 | 178.5° | 179.9° |
| CAO | CAI | CAR | H6 | 180.0° | 179.9° |
| CAO | CAI | CAR | CAJ | 1.8° | 0.3° |
| CAO | CAI | CAR | CAU | 179.8° | 180.0° |
| CAP | CAJ | CAR | CAI | 2.3° | 0.5° |
| CAP | CAJ | CAR | H8 | 180.0° | 179.6° |
| CAP | CAJ | CAR | CAU | 179.2° | 179.8° |
| CAI | CAR | CAJ | CAU | 178.4° | 179.7° |
| CAI | CAR | CAU | NAL | 22.2° | 0.0° |
| CAI | CAR | CAU | OAM | 157.6° | 180.0° |
| CAI | CAR | CAJ | H8 | 177.7° | 179.9° |
| CAJ | CAR | CAU | NAL | 156.2° | 179.7° |
| CAJ | CAR | CAU | OAM | 24.0° | 0.3° |
| CAJ | CAR | CAI | H6 | 178.2° | 179.8° |
| CAR | CAU | NAL | OAM | 179.8° | 180.0° |
| CAR | CAU | NAL | NAK | 179.9° | 180.0° |
| CAR | CAU | OAM | CAT | 178.9° | 179.9° |
| CAU | CAR | CAI | H6 | 0.3° | 0.1° |
| CAU | CAR | CAJ | H8 | 0.8° | 0.2° |
| NAL | CAU | OAM | CAT | 0.9° | 0.2° |
| CAU | NAL | NAK | CAT | 1.1° | 0.1° |
| OAM | CAU | NAL | NAK | 0.1° | 0.0° |
| CAU | OAM | CAT | NAK | 1.6° | 0.2° |
| CAU | OAM | CAT | CAQ | 177.6° | 179.9° |
| NAL | NAK | CAT | OAM | 1.7° | 0.2° |
| NAL | NAK | CAT | CAQ | 177.5° | 180.0° |
| OAM | CAT | NAK | CAQ | 179.2° | 179.8° |
| OAM | CAT | CAQ | CAH | 18.5° | 180.0° |
| OAM | CAT | CAQ | CAG | 164.9° | 0.1° |
| NAK | CAT | CAQ | CAH | 160.6° | 0.2° |
| NAK | CAT | CAQ | CAG | 16.1° | 179.7° |
| CAT | CAQ | CAH | CAG | 176.8° | 179.9° |
| CAT | CAQ | CAH | CAN | 179.1° | 180.0° |
| CAT | CAQ | CAG | CAE | 178.7° | 179.9° |
| CAT | CAQ | CAH | H1 | 0.9° | 0.1° |
| CAT | CAQ | CAG | H5 | 1.3° | 0.1° |
| CAQ | CAH | CAN | H1 | 180.0° | 179.8° |
| CAQ | CAH | CAN | OAA | 179.7° | 179.9° |
| CAQ | CAH | CAN | CAF | 1.5° | 0.1° |
| CAH | CAQ | CAG | CAE | 2.1° | 0.0° |
| CAH | CAQ | CAG | H5 | 177.9° | 180.0° |
| CAN | CAH | CAQ | CAG | 2.3° | 0.0° |
| CAH | CAN | OAA | CAF | 178.2° | 180.0° |
| CAH | CAN | CAF | CAE | 0.4° | 0.1° |
| CAH | CAN | OAA | H2 | 180.0° | 90.0° |
| CAH | CAN | CAF | H3 | 179.6° | 180.0° |
| CAQ | CAG | CAE | H5 | 180.0° | 180.0° |
| CAQ | CAG | CAE | CAF | 1.1° | 0.0° |
| CAG | CAQ | CAH | H1 | 177.6° | 179.8° |
| CAQ | CAG | CAE | H4 | 178.9° | 179.9° |
| OAA | CAN | CAF | CAE | 178.5° | 179.9° |
| OAA | CAN | CAH | H1 | 0.3° | 0.2° |
| OAA | CAN | CAF | H3 | 1.5° | 0.1° |
| CAN | CAF | CAE | CAG | 0.2° | 0.0° |
| CAN | CAF | CAE | H3 | 180.0° | 179.9° |
| CAF | CAN | CAH | H1 | 178.5° | 179.7° |
| CAF | CAN | OAA | H2 | 1.8° | 90.0° |
| CAN | CAF | CAE | H4 | 179.8° | 180.0° |
| CAG | CAE | CAF | H4 | 180.0° | 179.9° |
| CAG | CAE | CAF | H3 | 179.8° | 179.9° |
| CAF | CAE | CAG | H5 | 178.9° | 180.0° |
| H3 | CAF | CAE | H4 | 0.2° | 0.2° |
| H4 | CAE | CAG | H5 | 1.1° | 0.0° |
