3TJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAH | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| OAB | SAO | doub | 1.42Å | 1.64Å | |
| FAD | CAK | sing | 1.35Å | 1.36Å | |
| CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAK | sing | 1.39Å | 1.51Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAH | NAN | sing | 1.47Å | 1.45Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAI | NAJ | sing | 1.48Å | 1.51Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å | |
| CAK | CAG | doub | 1.38Å | 1.37Å | Aromatic |
| CAL | NAN | sing | 1.39Å | 1.55Å | |
| CAL | CAM | doub | 1.39Å | 1.47Å | Aromatic |
| CAM | SAO | sing | 1.77Å | 1.78Å | |
| NAN | CAI | sing | 1.46Å | 1.51Å | |
| SAO | OAC | doub | 1.42Å | 1.63Å | |
| SAO | NAJ | sing | 1.67Å | 1.56Å | |
| CAA | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAA | HAA | 109.5° | 109.5° |
| CAH | CAA | HAAA | 109.5° | 109.4° |
| CAA | CAH | NAN | 116.1° | 109.5° |
| CAA | CAH | HAH | 107.3° | 109.4° |
| CAH | CAA | H10 | 109.5° | 109.4° |
| CAA | CAH | H11 | 107.3° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.6° |
| HAA | CAA | H10 | 109.5° | 109.5° |
| HAAA | CAA | H10 | 109.5° | 109.4° |
| OAB | SAO | CAM | 107.7° | 106.9° |
| OAB | SAO | OAC | 113.8° | 123.5° |
| OAB | SAO | NAJ | 109.9° | 106.9° |
| FAD | CAK | CAE | 120.5° | 120.2° |
| FAD | CAK | CAG | 118.9° | 120.3° |
| CAF | CAE | CAK | 120.4° | 120.3° |
| CAF | CAE | HAE | 119.8° | 119.8° |
| CAE | CAF | CAL | 119.5° | 120.6° |
| CAE | CAF | HAF | 120.3° | 119.7° |
| CAK | CAE | HAE | 119.8° | 119.9° |
| CAE | CAK | CAG | 120.5° | 119.6° |
| CAL | CAF | HAF | 120.3° | 119.7° |
| CAF | CAL | NAN | 120.5° | 117.6° |
| CAF | CAL | CAM | 119.5° | 118.5° |
| CAM | CAG | HAG | 120.9° | 120.0° |
| CAM | CAG | CAK | 118.3° | 120.1° |
| CAG | CAM | CAL | 121.8° | 120.9° |
| CAG | CAM | SAO | 121.3° | 119.4° |
| HAG | CAG | CAK | 120.8° | 119.9° |
| NAN | CAH | HAH | 107.3° | 109.5° |
| CAH | NAN | CAL | 119.6° | 111.0° |
| CAH | NAN | CAI | 118.9° | 111.0° |
| NAN | CAH | H11 | 107.3° | 109.5° |
| HAH | CAH | H11 | 111.6° | 109.5° |
| NAJ | CAI | HAI | 108.7° | 109.5° |
| NAJ | CAI | HAIA | 108.7° | 109.5° |
| CAI | NAJ | HNAJ | 107.9° | 122.6° |
| NAJ | CAI | NAN | 111.8° | 109.3° |
| CAI | NAJ | SAO | 114.3° | 114.7° |
| HAI | CAI | HAIA | 110.2° | 109.5° |
| HAI | CAI | NAN | 108.7° | 109.5° |
| HAIA | CAI | NAN | 108.7° | 109.5° |
| HNAJ | NAJ | SAO | 107.9° | 122.7° |
| NAN | CAL | CAM | 120.0° | 123.9° |
| CAL | NAN | CAI | 121.4° | 117.1° |
| CAL | CAM | SAO | 116.8° | 119.7° |
| CAM | SAO | OAC | 109.9° | 106.9° |
| CAM | SAO | NAJ | 108.9° | 103.9° |
| OAC | SAO | NAJ | 106.5° | 107.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAH | CAA | HAA | H10 | 120.0° | 120.0° |
| CAH | CAA | HAAA | H10 | 120.0° | 119.9° |
| CAA | CAH | NAN | HAH | 120.0° | 119.9° |
| CAA | CAH | NAN | H11 | 120.0° | 120.0° |
| CAA | CAH | HAH | H11 | 117.3° | 120.0° |
| CAA | CAH | NAN | CAL | 64.8° | 170.0° |
| CAA | CAH | NAN | CAI | 115.5° | 38.0° |
| HAA | CAA | HAAA | H10 | 120.0° | 120.1° |
| HAA | CAA | CAH | NAN | 180.0° | 60.0° |
| HAA | CAA | CAH | HAH | 60.0° | 60.0° |
| HAA | CAA | CAH | H11 | 60.0° | 179.9° |
| HAAA | CAA | CAH | NAN | 60.0° | 60.1° |
| HAAA | CAA | CAH | HAH | 60.0° | 179.9° |
| HAAA | CAA | CAH | H11 | 180.0° | 60.0° |
| OAB | SAO | CAM | CAG | 81.9° | 61.2° |
| OAB | SAO | NAJ | CAI | 66.1° | 149.3° |
| OAB | SAO | NAJ | HNAJ | 173.9° | 30.7° |
| OAB | SAO | CAM | CAL | 98.2° | 120.0° |
| OAB | SAO | CAM | OAC | 124.5° | 134.1° |
| OAB | SAO | CAM | NAJ | 119.1° | 112.9° |
| OAB | SAO | OAC | NAJ | 121.3° | 124.6° |
| FAD | CAK | CAE | CAF | 179.4° | 179.3° |
| FAD | CAK | CAE | CAG | 178.7° | 180.0° |
| FAD | CAK | CAE | HAE | 0.6° | 0.5° |
| FAD | CAK | CAG | CAM | 179.2° | 179.8° |
| FAD | CAK | CAG | HAG | 0.9° | 0.2° |
| CAF | CAE | CAK | HAE | 180.0° | 179.8° |
| CAE | CAF | CAL | HAF | 180.0° | 180.0° |
| CAF | CAE | CAK | CAG | 0.7° | 0.7° |
| CAE | CAF | CAL | NAN | 179.8° | 178.1° |
| CAE | CAF | CAL | CAM | 0.2° | 0.8° |
| CAK | CAE | CAF | CAL | 0.5° | 0.4° |
| CAK | CAE | CAF | HAF | 179.5° | 179.6° |
| CAE | CAK | CAG | CAM | 0.5° | 0.2° |
| CAE | CAK | CAG | HAG | 179.5° | 179.8° |
| HAE | CAE | CAF | CAL | 179.4° | 179.9° |
| HAE | CAE | CAF | HAF | 0.6° | 0.2° |
| HAE | CAE | CAK | CAG | 179.3° | 179.5° |
| CAF | CAL | CAM | CAG | 0.0° | 1.6° |
| CAF | CAL | NAN | CAH | 6.7° | 22.4° |
| CAF | CAL | NAN | CAM | 179.6° | 178.9° |
| CAF | CAL | CAM | SAO | 179.9° | 177.1° |
| CAF | CAL | NAN | CAI | 173.0° | 151.2° |
| HAF | CAF | CAL | NAN | 0.2° | 1.8° |
| HAF | CAF | CAL | CAM | 179.8° | 179.2° |
| CAM | CAG | HAG | CAK | 180.0° | 180.0° |
| CAG | CAM | CAL | NAN | 179.6° | 177.2° |
| CAG | CAM | CAL | SAO | 179.9° | 178.8° |
| CAG | CAM | SAO | OAC | 42.6° | 72.9° |
| CAG | CAM | SAO | NAJ | 159.0° | 174.1° |
| HAG | CAG | CAM | CAL | 179.9° | 178.6° |
| HAG | CAG | CAM | SAO | 0.0° | 2.6° |
| NAN | CAH | HAH | H11 | 117.2° | 120.1° |
| CAH | NAN | CAI | NAJ | 144.1° | 171.9° |
| CAH | NAN | CAI | HAI | 95.9° | 51.9° |
| CAH | NAN | CAI | HAIA | 24.1° | 68.2° |
| CAH | NAN | CAL | CAI | 179.7° | 128.8° |
| CAH | NAN | CAL | CAM | 173.7° | 158.7° |
| NAN | CAH | CAA | H10 | 60.0° | 180.0° |
| HAH | CAH | NAN | CAL | 175.2° | 70.1° |
| HAH | CAH | NAN | CAI | 4.5° | 158.0° |
| HAH | CAH | CAA | H10 | 180.0° | 60.0° |
| NAJ | CAI | HAI | HAIA | 119.0° | 120.1° |
| NAJ | CAI | HAI | NAN | 121.9° | 119.9° |
| NAJ | CAI | HAIA | NAN | 121.9° | 119.8° |
| CAI | NAJ | HNAJ | SAO | 123.9° | 180.0° |
| NAJ | CAI | NAN | CAL | 36.2° | 59.4° |
| CAI | NAJ | SAO | CAM | 51.7° | 36.4° |
| CAI | NAJ | SAO | OAC | 170.2° | 76.5° |
| HAI | CAI | HAIA | NAN | 119.0° | 120.1° |
| HAI | CAI | NAJ | HNAJ | 179.4° | 3.2° |
| HAI | CAI | NAN | CAL | 83.8° | 179.3° |
| HAI | CAI | NAJ | SAO | 59.4° | 176.9° |
| HAIA | CAI | NAJ | HNAJ | 60.6° | 123.3° |
| HAIA | CAI | NAN | CAL | 156.2° | 60.6° |
| HAIA | CAI | NAJ | SAO | 179.4° | 56.8° |
| HNAJ | NAJ | SAO | CAM | 68.3° | 143.6° |
| HNAJ | NAJ | CAI | NAN | 59.4° | 116.8° |
| HNAJ | NAJ | SAO | OAC | 50.2° | 103.5° |
| CAK | CAG | CAM | CAL | 0.1° | 1.3° |
| CAK | CAG | CAM | SAO | 179.9° | 177.4° |
| NAN | CAL | CAM | SAO | 0.5° | 4.0° |
| CAL | NAN | CAH | H11 | 55.2° | 50.0° |
| CAM | CAL | NAN | CAI | 6.6° | 30.0° |
| CAL | CAM | SAO | OAC | 137.3° | 105.9° |
| CAL | CAM | SAO | NAJ | 21.0° | 7.1° |
| CAM | SAO | OAC | NAJ | 117.8° | 110.9° |
| NAN | CAI | NAJ | SAO | 60.6° | 63.1° |
| CAI | NAN | CAH | H11 | 124.5° | 82.0° |
| H10 | CAA | CAH | H11 | 60.0° | 59.9° |
