1AJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | SAK | sing | 1.76Å | 1.64Å | Aromatic |
| CAC | CAD | doub | 1.33Å | 1.45Å | Aromatic |
| SAK | CAN | sing | 1.76Å | 1.62Å | Aromatic |
| CAD | CAM | sing | 1.39Å | 1.54Å | Aromatic |
| CAN | CAM | doub | 1.35Å | 1.44Å | Aromatic |
| CAN | CAG | sing | 1.51Å | 1.49Å | |
| CAM | CAI | sing | 1.52Å | 1.49Å | |
| CAG | CAH | sing | 1.53Å | 1.48Å | |
| CAI | NAO | sing | 1.47Å | 1.43Å | |
| CAH | NAO | sing | 1.47Å | 1.43Å | |
| NAO | CAL | sing | 1.35Å | 1.46Å | |
| CAF | NAP | sing | 1.36Å | 1.34Å | Aromatic |
| CAF | NAJ | doub | 1.30Å | 1.35Å | Aromatic |
| CAL | NAP | sing | 1.35Å | 1.47Å | |
| CAL | OAA | doub | 1.22Å | 1.22Å | |
| NAP | CAE | sing | 1.38Å | 1.36Å | Aromatic |
| NAJ | CAB | sing | 1.34Å | 1.34Å | Aromatic |
| CAE | CAB | doub | 1.34Å | 1.39Å | Aromatic |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAB | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAK | CAC | CAD | 110.0° | 109.6° |
| CAC | SAK | CAN | 100.5° | 91.1° |
| SAK | CAC | H3 | 125.0° | 125.2° |
| CAC | CAD | CAM | 109.0° | 115.6° |
| CAD | CAC | H3 | 125.0° | 125.2° |
| CAC | CAD | H4 | 125.5° | 122.2° |
| SAK | CAN | CAM | 110.3° | 109.8° |
| SAK | CAN | CAG | 128.9° | 125.1° |
| CAD | CAM | CAN | 110.2° | 113.8° |
| CAD | CAM | CAI | 129.3° | 123.5° |
| CAM | CAD | H4 | 125.5° | 122.2° |
| CAM | CAN | CAG | 120.8° | 125.1° |
| CAN | CAM | CAI | 120.5° | 122.6° |
| CAN | CAG | CAH | 116.5° | 109.1° |
| CAN | CAG | H2 | 107.7° | 109.5° |
| CAN | CAG | H10 | 107.6° | 109.6° |
| CAM | CAI | NAO | 116.7° | 107.8° |
| CAM | CAI | H5 | 107.6° | 109.8° |
| CAM | CAI | H11 | 107.7° | 109.8° |
| CAG | CAH | NAO | 120.4° | 108.6° |
| CAG | CAH | H1 | 106.7° | 109.6° |
| CAH | CAG | H2 | 107.7° | 109.5° |
| CAG | CAH | H9 | 106.7° | 109.8° |
| CAH | CAG | H10 | 107.7° | 109.6° |
| CAI | NAO | CAH | 123.0° | 118.2° |
| CAI | NAO | CAL | 122.3° | 120.9° |
| NAO | CAI | H5 | 107.6° | 109.8° |
| NAO | CAI | H11 | 107.6° | 109.7° |
| CAH | NAO | CAL | 114.7° | 120.9° |
| NAO | CAH | H1 | 106.7° | 109.6° |
| NAO | CAH | H9 | 106.7° | 109.6° |
| NAO | CAL | NAP | 127.0° | 120.0° |
| NAO | CAL | OAA | 116.0° | 120.0° |
| NAP | CAF | NAJ | 110.2° | 108.5° |
| CAF | NAP | CAL | 130.2° | 126.5° |
| CAF | NAP | CAE | 106.9° | 106.9° |
| NAP | CAF | H8 | 124.9° | 125.7° |
| CAF | NAJ | CAB | 107.7° | 109.4° |
| NAJ | CAF | H8 | 124.9° | 125.8° |
| NAP | CAL | OAA | 116.9° | 120.0° |
| CAL | NAP | CAE | 122.9° | 126.5° |
| NAP | CAE | CAB | 107.9° | 106.8° |
| NAP | CAE | H6 | 126.1° | 126.6° |
| NAJ | CAB | CAE | 107.3° | 108.3° |
| NAJ | CAB | H7 | 126.4° | 125.8° |
| CAB | CAE | H6 | 126.1° | 126.6° |
| CAE | CAB | H7 | 126.3° | 125.8° |
| H1 | CAH | H9 | 109.5° | 109.6° |
| H2 | CAG | H10 | 109.5° | 109.5° |
| H5 | CAI | H11 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAK | CAC | CAD | H3 | 180.0° | 179.9° |
| SAK | CAC | CAD | CAM | 0.1° | 0.1° |
| CAC | SAK | CAN | CAM | 0.1° | 0.3° |
| CAC | SAK | CAN | CAG | 179.6° | 179.7° |
| SAK | CAC | CAD | H4 | 179.8° | 179.9° |
| CAD | CAC | SAK | CAN | 0.2° | 0.1° |
| CAC | CAD | CAM | H4 | 180.0° | 180.0° |
| CAC | CAD | CAM | CAN | 0.1° | 0.3° |
| CAC | CAD | CAM | CAI | 179.3° | 179.3° |
| SAK | CAN | CAM | CAD | 0.0° | 0.4° |
| SAK | CAN | CAM | CAG | 179.6° | 180.0° |
| SAK | CAN | CAM | CAI | 179.2° | 179.3° |
| SAK | CAN | CAG | CAH | 170.1° | 161.8° |
| SAK | CAN | CAG | H2 | 49.1° | 41.9° |
| CAN | SAK | CAC | H3 | 179.9° | 180.0° |
| SAK | CAN | CAG | H10 | 68.9° | 78.3° |
| CAD | CAM | CAN | CAI | 179.3° | 179.7° |
| CAD | CAM | CAN | CAG | 179.6° | 179.6° |
| CAD | CAM | CAI | NAO | 168.4° | 168.6° |
| CAM | CAD | CAC | H3 | 179.9° | 179.8° |
| CAD | CAM | CAI | H5 | 70.5° | 71.8° |
| CAD | CAM | CAI | H11 | 47.4° | 49.1° |
| CAM | CAN | CAG | CAH | 10.4° | 18.3° |
| CAN | CAM | CAI | NAO | 12.4° | 11.8° |
| CAM | CAN | CAG | H2 | 131.4° | 138.1° |
| CAN | CAM | CAD | H4 | 179.9° | 179.7° |
| CAN | CAM | CAI | H5 | 108.6° | 107.8° |
| CAM | CAN | CAG | H10 | 110.6° | 101.7° |
| CAN | CAM | CAI | H11 | 133.5° | 131.3° |
| CAG | CAN | CAM | CAI | 0.3° | 0.8° |
| CAN | CAG | CAH | H2 | 121.0° | 119.9° |
| CAN | CAG | CAH | H10 | 121.0° | 120.0° |
| CAN | CAG | CAH | NAO | 9.2° | 45.6° |
| CAN | CAG | CAH | H1 | 112.3° | 165.3° |
| CAN | CAG | H2 | H10 | 116.8° | 120.2° |
| CAN | CAG | CAH | H9 | 130.8° | 74.2° |
| CAM | CAI | NAO | H5 | 121.0° | 119.6° |
| CAM | CAI | NAO | H11 | 121.1° | 119.6° |
| CAM | CAI | NAO | CAH | 14.0° | 45.1° |
| CAM | CAI | NAO | CAL | 166.1° | 134.9° |
| CAI | CAM | CAD | H4 | 0.7° | 0.6° |
| CAM | CAI | H5 | H11 | 116.7° | 120.9° |
| CAG | CAH | NAO | CAI | 3.1° | 64.9° |
| CAG | CAH | NAO | H1 | 121.5° | 119.7° |
| CAG | CAH | NAO | H9 | 121.6° | 120.0° |
| CAG | CAH | NAO | CAL | 176.9° | 115.1° |
| CAG | CAH | H1 | H9 | 115.1° | 120.6° |
| CAH | CAG | H2 | H10 | 116.8° | 120.2° |
| CAI | NAO | CAH | CAL | 180.0° | 180.0° |
| CAI | NAO | CAL | NAP | 0.3° | 6.6° |
| CAI | NAO | CAL | OAA | 179.8° | 173.4° |
| CAI | NAO | CAH | H1 | 124.7° | 175.4° |
| NAO | CAI | H5 | H11 | 116.7° | 120.8° |
| CAI | NAO | CAH | H9 | 118.4° | 55.0° |
| CAH | NAO | CAL | NAP | 179.7° | 173.4° |
| CAH | NAO | CAL | OAA | 0.2° | 6.6° |
| NAO | CAH | H1 | H9 | 115.1° | 120.3° |
| NAO | CAH | CAG | H2 | 130.3° | 165.5° |
| CAH | NAO | CAI | H5 | 107.1° | 74.5° |
| NAO | CAH | CAG | H10 | 111.8° | 74.4° |
| CAH | NAO | CAI | H11 | 135.0° | 164.7° |
| NAO | CAL | NAP | CAF | 0.2° | 26.1° |
| NAO | CAL | NAP | OAA | 179.5° | 179.9° |
| NAO | CAL | NAP | CAE | 179.9° | 154.2° |
| CAL | NAO | CAH | H1 | 55.3° | 4.6° |
| CAL | NAO | CAI | H5 | 72.9° | 105.5° |
| CAL | NAO | CAH | H9 | 61.6° | 124.9° |
| CAL | NAO | CAI | H11 | 45.0° | 15.3° |
| NAP | CAF | NAJ | H8 | 180.0° | 179.9° |
| CAF | NAP | CAL | CAE | 179.9° | 179.7° |
| CAF | NAP | CAL | OAA | 179.7° | 154.0° |
| NAP | CAF | NAJ | CAB | 0.0° | 0.4° |
| CAF | NAP | CAE | CAB | 0.1° | 0.2° |
| CAF | NAP | CAE | H6 | 179.9° | 179.8° |
| NAJ | CAF | NAP | CAL | 179.9° | 179.9° |
| NAJ | CAF | NAP | CAE | 0.1° | 0.4° |
| CAF | NAJ | CAB | CAE | 0.1° | 0.2° |
| CAF | NAJ | CAB | H7 | 180.0° | 179.8° |
| CAL | NAP | CAE | CAB | 179.8° | 180.0° |
| CAL | NAP | CAE | H6 | 0.2° | 0.1° |
| CAL | NAP | CAF | H8 | 0.2° | 0.0° |
| OAA | CAL | NAP | CAE | 0.4° | 25.7° |
| NAP | CAE | CAB | NAJ | 0.1° | 0.0° |
| NAP | CAE | CAB | H6 | 180.0° | 180.0° |
| NAP | CAE | CAB | H7 | 179.9° | 179.9° |
| CAE | NAP | CAF | H8 | 179.9° | 179.7° |
| NAJ | CAB | CAE | H7 | 180.0° | 179.9° |
| NAJ | CAB | CAE | H6 | 179.9° | 180.0° |
| CAB | NAJ | CAF | H8 | 180.0° | 179.7° |
| H1 | CAH | CAG | H2 | 8.8° | 74.8° |
| H1 | CAH | CAG | H10 | 126.7° | 45.3° |
| H2 | CAG | CAH | H9 | 108.2° | 45.6° |
| H3 | CAC | CAD | H4 | 0.2° | 0.1° |
| H6 | CAE | CAB | H7 | 0.1° | 0.1° |
| H9 | CAH | CAG | H10 | 9.8° | 165.8° |
