1JK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBN | OAC | doub | 1.21Å | 1.23Å | |
| CAO | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAP | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAO | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAP | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAU | CBT | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | CBT | sing | 1.39Å | 1.40Å | Aromatic |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CBU | CBA | sing | 1.42Å | 1.34Å | Aromatic |
| CBA | CBS | doub | 1.35Å | 1.35Å | Aromatic |
| CBA | HBAA | sing | 1.08Å | 1.08Å | |
| CBS | CBC | sing | 1.51Å | 1.54Å | |
| CBC | CBV | sing | 1.53Å | 1.55Å | |
| CBC | HBC | sing | 1.09Å | 1.10Å | |
| CBC | HBCA | sing | 1.09Å | 1.10Å | |
| CBV | CBF | sing | 1.53Å | 1.53Å | |
| CBF | HBF | sing | 1.09Å | 1.10Å | |
| CBF | HBFA | sing | 1.09Å | 1.10Å | |
| CBU | NBG | doub | 1.31Å | 1.33Å | Aromatic |
| NBG | OBK | sing | 1.21Å | 1.44Å | Aromatic |
| OBK | CBS | sing | 1.34Å | 1.36Å | Aromatic |
| CBN | CBV | sing | 1.51Å | 1.53Å | |
| CBT | CBU | sing | 1.48Å | 1.36Å | |
| CBV | HBV | sing | 1.09Å | 1.10Å | |
| CBN | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CBF | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CBN | CBV | 121.6° | 120.0° |
| OAC | CBN | OXT | 123.7° | 120.0° |
| CAO | CAJ | CAP | 119.7° | 120.3° |
| CAO | CAJ | HAJ | 120.2° | 119.9° |
| CAJ | CAO | CAU | 120.0° | 120.1° |
| CAJ | CAO | HAO | 120.0° | 120.0° |
| CAP | CAJ | HAJ | 120.2° | 119.8° |
| CAJ | CAP | CAV | 119.8° | 120.1° |
| CAJ | CAP | HAP | 120.1° | 120.0° |
| CAU | CAO | HAO | 120.0° | 119.9° |
| CAO | CAU | CBT | 120.8° | 119.9° |
| CAO | CAU | HAU | 119.6° | 120.1° |
| CAV | CAP | HAP | 120.1° | 119.9° |
| CAP | CAV | CBT | 121.1° | 119.9° |
| CAP | CAV | HAV | 119.5° | 120.1° |
| CBT | CAU | HAU | 119.6° | 120.0° |
| CAU | CBT | CAV | 118.6° | 119.7° |
| CAU | CBT | CBU | 119.7° | 120.1° |
| CBT | CAV | HAV | 119.5° | 120.0° |
| CAV | CBT | CBU | 121.6° | 120.1° |
| CBU | CBA | CBS | 107.5° | 104.0° |
| CBU | CBA | HBAA | 126.3° | 128.0° |
| CBA | CBU | NBG | 109.9° | 106.1° |
| CBA | CBU | CBT | 128.3° | 127.0° |
| CBS | CBA | HBAA | 126.2° | 128.0° |
| CBA | CBS | CBC | 126.1° | 126.7° |
| CBA | CBS | OBK | 110.9° | 106.7° |
| CBS | CBC | CBV | 112.5° | 109.5° |
| CBS | CBC | HBC | 108.7° | 109.5° |
| CBS | CBC | HBCA | 108.7° | 109.5° |
| CBC | CBS | OBK | 123.0° | 126.6° |
| CBV | CBC | HBC | 108.7° | 109.5° |
| CBV | CBC | HBCA | 108.7° | 109.4° |
| CBC | CBV | CBF | 107.0° | 109.5° |
| CBC | CBV | CBN | 107.4° | 109.5° |
| CBC | CBV | HBV | 111.2° | 109.4° |
| HBC | CBC | HBCA | 109.5° | 109.5° |
| CBV | CBF | HBF | 109.5° | 109.4° |
| CBV | CBF | HBFA | 109.5° | 109.4° |
| CBF | CBV | CBN | 108.0° | 109.5° |
| CBF | CBV | HBV | 111.5° | 109.5° |
| CBV | CBF | H2 | 109.5° | 109.5° |
| HBF | CBF | HBFA | 109.5° | 109.5° |
| HBF | CBF | H2 | 109.5° | 109.5° |
| HBFA | CBF | H2 | 109.5° | 109.5° |
| CBU | NBG | OBK | 108.0° | 111.4° |
| NBG | CBU | CBT | 121.7° | 126.9° |
| NBG | OBK | CBS | 103.7° | 111.9° |
| CBN | CBV | HBV | 111.5° | 109.4° |
| CBV | CBN | OXT | 114.6° | 120.0° |
| CBN | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CBN | CBV | CBC | 95.7° | 0.1° |
| OAC | CBN | CBV | CBF | 19.5° | 120.0° |
| OAC | CBN | CBV | OXT | 178.8° | 180.0° |
| OAC | CBN | CBV | HBV | 142.3° | 120.0° |
| OAC | CBN | OXT | HXT | 0.0° | 0.0° |
| CAO | CAJ | CAP | HAJ | 180.0° | 179.6° |
| CAJ | CAO | CAU | HAO | 180.0° | 179.9° |
| CAO | CAJ | CAP | CAV | 0.2° | 0.3° |
| CAO | CAJ | CAP | HAP | 179.8° | 179.7° |
| CAJ | CAO | CAU | CBT | 0.8° | 0.1° |
| CAJ | CAO | CAU | HAU | 179.3° | 180.0° |
| CAP | CAJ | CAO | CAU | 0.2° | 0.1° |
| CAP | CAJ | CAO | HAO | 179.8° | 180.0° |
| CAJ | CAP | CAV | HAP | 180.0° | 180.0° |
| CAJ | CAP | CAV | CBT | 0.6° | 0.5° |
| CAJ | CAP | CAV | HAV | 179.4° | 180.0° |
| HAJ | CAJ | CAO | CAU | 179.8° | 179.7° |
| HAJ | CAJ | CAO | HAO | 0.1° | 0.4° |
| HAJ | CAJ | CAP | CAV | 179.8° | 179.9° |
| HAJ | CAJ | CAP | HAP | 0.2° | 0.1° |
| CAO | CAU | CBT | HAU | 180.0° | 180.0° |
| CAO | CAU | CBT | CAV | 1.6° | 0.2° |
| CAO | CAU | CBT | CBU | 178.3° | 180.0° |
| HAO | CAO | CAU | CBT | 179.2° | 180.0° |
| HAO | CAO | CAU | HAU | 0.8° | 0.1° |
| CAP | CAV | CBT | CAU | 1.5° | 0.4° |
| CAP | CAV | CBT | HAV | 180.0° | 179.5° |
| CAP | CAV | CBT | CBU | 178.1° | 179.8° |
| HAP | CAP | CAV | CBT | 179.4° | 179.6° |
| HAP | CAP | CAV | HAV | 0.6° | 0.0° |
| CAU | CBT | CAV | CBU | 176.6° | 179.8° |
| CAU | CBT | CAV | HAV | 178.5° | 180.0° |
| CAU | CBT | CBU | CBA | 169.2° | 180.0° |
| CAU | CBT | CBU | NBG | 13.8° | 0.1° |
| HAU | CAU | CBT | CAV | 178.4° | 179.8° |
| HAU | CAU | CBT | CBU | 1.7° | 0.0° |
| CAV | CBT | CBU | CBA | 14.2° | 0.2° |
| CAV | CBT | CBU | NBG | 162.7° | 179.7° |
| HAV | CAV | CBT | CBU | 1.9° | 0.2° |
| CBU | CBA | CBS | HBAA | 180.0° | 179.8° |
| CBU | CBA | CBS | CBC | 179.5° | 179.7° |
| CBA | CBU | NBG | CBT | 177.5° | 179.9° |
| CBA | CBU | NBG | OBK | 0.7° | 0.4° |
| CBU | CBA | CBS | OBK | 0.4° | 0.2° |
| CBA | CBS | CBC | OBK | 179.9° | 180.0° |
| CBA | CBS | CBC | CBV | 136.5° | 89.9° |
| CBA | CBS | CBC | HBC | 16.1° | 150.0° |
| CBA | CBS | CBC | HBCA | 103.0° | 30.0° |
| CBS | CBA | CBU | NBG | 0.7° | 0.0° |
| CBA | CBS | OBK | NBG | 0.0° | 0.5° |
| CBS | CBA | CBU | CBT | 177.9° | 180.0° |
| HBAA | CBA | CBS | CBC | 0.5° | 0.1° |
| HBAA | CBA | CBU | NBG | 179.3° | 179.7° |
| HBAA | CBA | CBS | OBK | 179.6° | 180.0° |
| HBAA | CBA | CBU | CBT | 2.1° | 0.2° |
| CBS | CBC | CBV | HBC | 120.5° | 120.0° |
| CBS | CBC | CBV | HBCA | 120.5° | 120.0° |
| CBS | CBC | HBC | HBCA | 118.6° | 120.0° |
| CBS | CBC | CBV | CBF | 167.6° | 65.0° |
| CBC | CBS | OBK | NBG | 179.9° | 179.5° |
| CBS | CBC | CBV | CBN | 76.5° | 175.0° |
| CBS | CBC | CBV | HBV | 45.7° | 55.0° |
| CBV | CBC | HBC | HBCA | 118.6° | 119.9° |
| CBC | CBV | CBF | CBN | 115.4° | 120.0° |
| CBC | CBV | CBF | HBV | 121.8° | 120.0° |
| CBC | CBV | CBF | HBF | 180.0° | 60.0° |
| CBC | CBV | CBF | HBFA | 60.0° | 60.0° |
| CBV | CBC | CBS | OBK | 43.4° | 90.0° |
| CBC | CBV | CBN | HBV | 122.1° | 120.0° |
| CBC | CBV | CBN | OXT | 83.2° | 180.0° |
| CBC | CBV | CBF | H2 | 60.0° | 180.0° |
| HBC | CBC | CBV | CBF | 71.9° | 175.0° |
| HBC | CBC | CBS | OBK | 163.8° | 30.0° |
| HBC | CBC | CBV | CBN | 43.9° | 54.9° |
| HBC | CBC | CBV | HBV | 166.1° | 65.0° |
| HBCA | CBC | CBV | CBF | 47.2° | 55.0° |
| HBCA | CBC | CBS | OBK | 77.1° | 150.1° |
| HBCA | CBC | CBV | CBN | 163.0° | 65.1° |
| HBCA | CBC | CBV | HBV | 74.8° | 175.0° |
| CBV | CBF | HBF | HBFA | 120.0° | 119.9° |
| CBV | CBF | HBF | H2 | 120.0° | 120.0° |
| CBV | CBF | HBFA | H2 | 120.0° | 120.0° |
| CBF | CBV | CBN | HBV | 122.8° | 120.0° |
| CBF | CBV | CBN | OXT | 161.7° | 60.0° |
| HBF | CBF | HBFA | H2 | 120.0° | 120.1° |
| HBF | CBF | CBV | CBN | 64.6° | 60.1° |
| HBF | CBF | CBV | HBV | 58.2° | 180.0° |
| HBFA | CBF | CBV | CBN | 55.4° | 180.0° |
| HBFA | CBF | CBV | HBV | 178.2° | 60.0° |
| CBU | NBG | OBK | CBS | 0.4° | 0.6° |
| OBK | NBG | CBU | CBT | 178.1° | 179.7° |
| CBV | CBN | OXT | HXT | 178.8° | 179.9° |
| CBN | CBV | CBF | H2 | 175.4° | 60.0° |
| HBV | CBV | CBN | OXT | 38.9° | 60.0° |
| HBV | CBV | CBF | H2 | 61.8° | 60.0° |
