1JQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBC | CBS | sing | 1.51Å | 1.54Å | |
| CBC | CBV | sing | 1.53Å | 1.54Å | |
| CBS | CBA | doub | 1.35Å | 1.34Å | Aromatic |
| CBS | OBK | sing | 1.34Å | 1.36Å | Aromatic |
| CBA | CBU | sing | 1.42Å | 1.35Å | Aromatic |
| OBK | NBG | sing | 1.21Å | 1.40Å | Aromatic |
| NBG | CBU | doub | 1.31Å | 1.33Å | Aromatic |
| CBU | CBT | sing | 1.48Å | 1.39Å | Aromatic |
| CBT | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CBT | CAV | doub | 1.39Å | 1.41Å | Aromatic |
| CAU | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CBF | CBV | sing | 1.53Å | 1.55Å | |
| CBV | CBN | sing | 1.51Å | 1.55Å | |
| CBN | OAC | doub | 1.21Å | 1.23Å | |
| CBN | OX0 | sing | 1.34Å | 1.34Å | |
| CBC | HBC1 | sing | 1.09Å | 1.10Å | |
| CBC | HBC2 | sing | 1.09Å | 1.10Å | |
| CBV | HBV | sing | 1.09Å | 1.10Å | |
| CBA | HBA | sing | 1.08Å | 1.08Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CBF | HBF1 | sing | 1.09Å | 1.10Å | |
| CBF | HBF2 | sing | 1.09Å | 1.10Å | |
| CBF | HBF3 | sing | 1.09Å | 1.10Å | |
| OX0 | HX0 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBS | CBC | CBV | 117.0° | 109.5° |
| CBC | CBS | CBA | 132.8° | 126.6° |
| CBC | CBS | OBK | 119.5° | 126.7° |
| CBS | CBC | HBC1 | 107.0° | 109.5° |
| CBS | CBC | HBC2 | 105.3° | 109.5° |
| CBC | CBV | CBF | 111.3° | 109.5° |
| CBC | CBV | CBN | 113.9° | 109.5° |
| CBV | CBC | HBC1 | 107.0° | 109.4° |
| CBV | CBC | HBC2 | 105.3° | 109.5° |
| CBC | CBV | HBV | 105.2° | 109.5° |
| CBA | CBS | OBK | 107.7° | 106.7° |
| CBS | CBA | CBU | 108.8° | 103.9° |
| CBS | CBA | HBA | 125.6° | 128.0° |
| CBS | OBK | NBG | 107.7° | 111.9° |
| CBA | CBU | NBG | 109.8° | 106.1° |
| CBA | CBU | CBT | 127.7° | 126.9° |
| CBU | CBA | HBA | 125.6° | 128.0° |
| OBK | NBG | CBU | 106.0° | 111.4° |
| NBG | CBU | CBT | 122.5° | 126.9° |
| CBU | CBT | CAU | 121.1° | 120.1° |
| CBU | CBT | CAV | 118.5° | 120.1° |
| CAU | CBT | CAV | 120.4° | 119.8° |
| CBT | CAU | CAO | 119.3° | 119.8° |
| CBT | CAU | HAU | 120.4° | 120.1° |
| CBT | CAV | CAP | 120.1° | 119.8° |
| CBT | CAV | HAV | 119.9° | 120.1° |
| CAU | CAO | CAJ | 120.2° | 120.1° |
| CAO | CAU | HAU | 120.3° | 120.0° |
| CAU | CAO | HAO | 119.9° | 119.9° |
| CAO | CAJ | CAP | 120.8° | 120.2° |
| CAJ | CAO | HAO | 119.9° | 119.9° |
| CAO | CAJ | HAJ | 119.6° | 119.9° |
| CAJ | CAP | CAV | 119.2° | 120.1° |
| CAP | CAJ | HAJ | 119.6° | 119.9° |
| CAJ | CAP | HAP | 120.4° | 119.9° |
| CAP | CAV | HAV | 120.0° | 120.1° |
| CAV | CAP | HAP | 120.4° | 119.9° |
| CBF | CBV | CBN | 110.1° | 109.5° |
| CBF | CBV | HBV | 109.4° | 109.5° |
| CBV | CBF | HBF1 | 109.5° | 109.5° |
| CBV | CBF | HBF2 | 109.5° | 109.5° |
| CBV | CBF | HBF3 | 109.5° | 109.4° |
| CBV | CBN | OAC | 119.8° | 120.0° |
| CBV | CBN | OX0 | 117.3° | 120.0° |
| CBN | CBV | HBV | 106.6° | 109.4° |
| OAC | CBN | OX0 | 122.7° | 120.0° |
| CBN | OX0 | HX0 | 109.5° | 117.0° |
| HBC1 | CBC | HBC2 | 115.6° | 109.5° |
| HBF1 | CBF | HBF2 | 109.5° | 109.5° |
| HBF1 | CBF | HBF3 | 109.4° | 109.5° |
| HBF2 | CBF | HBF3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBS | CBC | CBV | HBC1 | 120.0° | 120.0° |
| CBS | CBC | CBV | HBC2 | 116.5° | 120.0° |
| CBC | CBS | CBA | OBK | 178.2° | 179.7° |
| CBC | CBS | CBA | CBU | 178.8° | 180.0° |
| CBC | CBS | OBK | NBG | 178.7° | 179.9° |
| CBS | CBC | CBV | CBF | 151.8° | 65.0° |
| CBS | CBC | CBV | CBN | 83.0° | 175.0° |
| CBS | CBC | HBC1 | HBC2 | 116.9° | 120.0° |
| CBS | CBC | CBV | HBV | 33.3° | 55.0° |
| CBC | CBS | CBA | HBA | 1.2° | 0.1° |
| CBV | CBC | CBS | CBA | 11.5° | 90.0° |
| CBV | CBC | CBS | OBK | 170.4° | 90.3° |
| CBC | CBV | CBF | CBN | 127.3° | 120.0° |
| CBC | CBV | CBF | HBV | 115.8° | 120.0° |
| CBC | CBV | CBN | HBV | 115.5° | 120.0° |
| CBC | CBV | CBN | OAC | 153.9° | 0.0° |
| CBC | CBV | CBN | OX0 | 31.0° | 180.0° |
| CBV | CBC | HBC1 | HBC2 | 116.9° | 120.0° |
| CBC | CBV | CBF | HBF1 | 88.0° | 60.0° |
| CBC | CBV | CBF | HBF2 | 152.0° | 180.0° |
| CBC | CBV | CBF | HBF3 | 32.0° | 60.0° |
| CBS | CBA | CBU | HBA | 180.0° | 180.0° |
| CBA | CBS | OBK | NBG | 0.2° | 0.2° |
| CBS | CBA | CBU | NBG | 0.8° | 0.2° |
| CBS | CBA | CBU | CBT | 178.9° | 180.0° |
| CBA | CBS | CBC | HBC1 | 131.5° | 150.0° |
| CBA | CBS | CBC | HBC2 | 105.0° | 30.0° |
| OBK | CBS | CBA | CBU | 0.6° | 0.3° |
| CBS | OBK | NBG | CBU | 0.3° | 0.1° |
| OBK | CBS | CBC | HBC1 | 50.4° | 29.7° |
| OBK | CBS | CBC | HBC2 | 73.1° | 149.7° |
| OBK | CBS | CBA | HBA | 179.4° | 179.8° |
| CBA | CBU | NBG | OBK | 0.7° | 0.1° |
| CBA | CBU | NBG | CBT | 178.2° | 179.8° |
| CBA | CBU | CBT | CAU | 3.1° | 180.0° |
| CBA | CBU | CBT | CAV | 174.9° | 0.3° |
| OBK | NBG | CBU | CBT | 178.9° | 179.9° |
| NBG | CBU | CBT | CAU | 179.0° | 0.2° |
| NBG | CBU | CBT | CAV | 3.0° | 180.0° |
| NBG | CBU | CBA | HBA | 179.2° | 179.8° |
| CBU | CBT | CAU | CAV | 178.0° | 179.7° |
| CBU | CBT | CAU | CAO | 179.1° | 180.0° |
| CBU | CBT | CAV | CAP | 179.0° | 179.7° |
| CBT | CBU | CBA | HBA | 1.1° | 0.0° |
| CBU | CBT | CAU | HAU | 0.9° | 0.0° |
| CBU | CBT | CAV | HAV | 1.0° | 0.0° |
| CBT | CAU | CAO | HAU | 180.0° | 179.9° |
| CBT | CAU | CAO | CAJ | 0.9° | 0.0° |
| CAU | CBT | CAV | CAP | 1.0° | 0.6° |
| CAU | CBT | CAV | HAV | 179.0° | 179.7° |
| CBT | CAU | CAO | HAO | 179.1° | 180.0° |
| CAV | CBT | CAU | CAO | 1.2° | 0.3° |
| CBT | CAV | CAP | CAJ | 0.7° | 0.6° |
| CBT | CAV | CAP | HAV | 180.0° | 179.7° |
| CAV | CBT | CAU | HAU | 178.9° | 179.8° |
| CBT | CAV | CAP | HAP | 179.4° | 179.8° |
| CAU | CAO | CAJ | HAO | 180.0° | 180.0° |
| CAU | CAO | CAJ | CAP | 0.6° | 0.0° |
| CAU | CAO | CAJ | HAJ | 179.4° | 180.0° |
| CAO | CAJ | CAP | HAJ | 180.0° | 180.0° |
| CAO | CAJ | CAP | CAV | 0.4° | 0.3° |
| CAJ | CAO | CAU | HAU | 179.1° | 179.9° |
| CAO | CAJ | CAP | HAP | 179.6° | 180.0° |
| CAJ | CAP | CAV | HAP | 180.0° | 179.7° |
| CAJ | CAP | CAV | HAV | 179.3° | 179.7° |
| CAP | CAJ | CAO | HAO | 179.4° | 180.0° |
| CAV | CAP | CAJ | HAJ | 179.6° | 179.7° |
| CBF | CBV | CBN | HBV | 118.6° | 120.0° |
| CBF | CBV | CBN | OAC | 28.0° | 120.0° |
| CBF | CBV | CBN | OX0 | 156.8° | 60.0° |
| CBF | CBV | CBC | HBC1 | 31.8° | 55.0° |
| CBF | CBV | CBC | HBC2 | 91.7° | 175.0° |
| CBV | CBF | HBF1 | HBF2 | 120.0° | 120.0° |
| CBV | CBF | HBF1 | HBF3 | 120.0° | 120.0° |
| CBV | CBF | HBF2 | HBF3 | 120.0° | 119.9° |
| CBV | CBN | OAC | OX0 | 174.9° | 180.0° |
| CBN | CBV | CBC | HBC1 | 157.0° | 65.0° |
| CBN | CBV | CBC | HBC2 | 33.5° | 55.0° |
| CBN | CBV | CBF | HBF1 | 39.3° | 60.0° |
| CBN | CBV | CBF | HBF2 | 80.7° | 60.0° |
| CBN | CBV | CBF | HBF3 | 159.3° | 180.0° |
| CBV | CBN | OX0 | HX0 | 175.0° | 180.0° |
| OAC | CBN | CBV | HBV | 90.6° | 120.0° |
| OAC | CBN | OX0 | HX0 | 0.0° | 0.0° |
| OX0 | CBN | CBV | HBV | 84.6° | 60.0° |
| HBC1 | CBC | CBV | HBV | 86.7° | 175.0° |
| HBC2 | CBC | CBV | HBV | 149.9° | 65.0° |
| HBV | CBV | CBF | HBF1 | 156.2° | 180.0° |
| HBV | CBV | CBF | HBF2 | 36.1° | 59.9° |
| HBV | CBV | CBF | HBF3 | 83.8° | 60.0° |
| HAU | CAU | CAO | HAO | 0.9° | 0.1° |
| HAV | CAV | CAP | HAP | 0.7° | 0.1° |
| HAO | CAO | CAJ | HAJ | 0.5° | 0.0° |
| HAJ | CAJ | CAP | HAP | 0.4° | 0.0° |
| HBF1 | CBF | HBF2 | HBF3 | 120.0° | 120.0° |
