3LS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CBL | doub | 1.21Å | 1.25Å | |
| OAB | CAC | doub | 1.22Å | 1.25Å | |
| CBL | CBI | sing | 1.51Å | 1.53Å | |
| CBL | OBM | sing | 1.34Å | 1.25Å | |
| SAK | CAL | sing | 1.76Å | 1.71Å | Aromatic |
| SAK | CAJ | sing | 1.76Å | 1.71Å | Aromatic |
| CBI | CBC | sing | 1.51Å | 1.53Å | |
| OAT | CAS | doub | 1.22Å | 1.25Å | |
| CAL | CAM | sing | 1.47Å | 1.33Å | |
| CAL | CBB | doub | 1.36Å | 1.33Å | Aromatic |
| SAH | CAI | sing | 1.76Å | 1.71Å | Aromatic |
| SAH | CAG | sing | 1.76Å | 1.71Å | Aromatic |
| CAM | CBC | doub | 1.37Å | 1.33Å | Aromatic |
| CAM | SAN | sing | 1.76Å | 1.71Å | Aromatic |
| SAE | CAD | sing | 1.76Å | 1.71Å | Aromatic |
| SAE | CAF | sing | 1.76Å | 1.70Å | Aromatic |
| CAJ | CBA | doub | 1.37Å | 1.33Å | Aromatic |
| CAJ | CAI | sing | 1.47Å | 1.33Å | |
| CAC | OAV | sing | 1.35Å | 1.25Å | |
| CAC | CAD | sing | 1.42Å | 1.33Å | |
| CBC | CBD | sing | 1.37Å | 1.34Å | Aromatic |
| CBB | CBA | sing | 1.37Å | 1.34Å | Aromatic |
| OAA | CBJ | doub | 1.21Å | 1.25Å | |
| CAI | CAZ | doub | 1.37Å | 1.33Å | Aromatic |
| SAN | CAO | sing | 1.76Å | 1.71Å | Aromatic |
| CAD | CAW | doub | 1.37Å | 1.33Å | Aromatic |
| CAS | OBG | sing | 1.35Å | 1.25Å | |
| CAS | CAR | sing | 1.42Å | 1.33Å | |
| SAQ | CAR | sing | 1.76Å | 1.70Å | Aromatic |
| SAQ | CAP | sing | 1.76Å | 1.71Å | Aromatic |
| CAG | CAF | sing | 1.47Å | 1.33Å | |
| CAG | CAY | doub | 1.37Å | 1.33Å | Aromatic |
| CBD | CAO | doub | 1.37Å | 1.34Å | Aromatic |
| CAF | CAX | doub | 1.37Å | 1.33Å | Aromatic |
| CAO | CAP | sing | 1.47Å | 1.33Å | |
| CAR | CBF | doub | 1.37Å | 1.33Å | Aromatic |
| CAZ | CAY | sing | 1.37Å | 1.34Å | Aromatic |
| CAZ | CBH | sing | 1.51Å | 1.53Å | |
| CBJ | CBH | sing | 1.51Å | 1.53Å | |
| CBJ | OBK | sing | 1.34Å | 1.25Å | |
| CAP | CBE | doub | 1.37Å | 1.33Å | Aromatic |
| CAW | CAX | sing | 1.36Å | 1.34Å | Aromatic |
| CBF | CBE | sing | 1.37Å | 1.34Å | Aromatic |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAY | HAY | sing | 1.08Å | 1.08Å | |
| CBA | HBA | sing | 1.08Å | 1.08Å | |
| CBB | HBB | sing | 1.08Å | 1.08Å | |
| CBH | HBH | sing | 1.09Å | 1.10Å | |
| CBH | HBI | sing | 1.09Å | 1.10Å | |
| CBI | HBK | sing | 1.09Å | 1.10Å | |
| CBI | HBJ | sing | 1.09Å | 1.10Å | |
| OAV | H1 | sing | 0.97Å | 0.95Å | |
| CBD | HBD | sing | 1.08Å | 1.08Å | |
| CBE | HBE | sing | 1.08Å | 1.08Å | |
| CBF | HBF | sing | 1.08Å | 1.08Å | |
| OBG | H2 | sing | 0.97Å | 0.95Å | |
| OBK | H3 | sing | 0.97Å | 0.95Å | |
| OBM | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAU | CBL | CBI | 117.0° | 120.0° |
| OAU | CBL | OBM | 125.9° | 120.0° |
| OAB | CAC | OAV | 120.0° | 120.0° |
| OAB | CAC | CAD | 119.9° | 120.0° |
| CBI | CBL | OBM | 117.1° | 120.0° |
| CBL | CBI | CBC | 110.0° | 109.5° |
| CBL | CBI | HBK | 109.3° | 109.5° |
| CBL | CBI | HBJ | 109.3° | 109.5° |
| CBL | OBM | H4 | 109.5° | 117.0° |
| CAL | SAK | CAJ | 93.6° | 91.2° |
| SAK | CAL | CAM | 123.2° | 125.1° |
| SAK | CAL | CBB | 107.7° | 109.7° |
| SAK | CAJ | CBA | 107.5° | 109.7° |
| SAK | CAJ | CAI | 121.9° | 125.1° |
| CBI | CBC | CAM | 121.2° | 122.6° |
| CBI | CBC | CBD | 121.0° | 122.6° |
| CBC | CBI | HBK | 109.3° | 109.4° |
| CBC | CBI | HBJ | 109.4° | 109.4° |
| OAT | CAS | OBG | 119.9° | 120.0° |
| OAT | CAS | CAR | 120.2° | 120.0° |
| CAM | CAL | CBB | 120.7° | 125.2° |
| CAL | CAM | CBC | 123.4° | 125.2° |
| CAL | CAM | SAN | 121.1° | 125.1° |
| CAL | CBB | CBA | 115.5° | 114.7° |
| CAL | CBB | HBB | 122.3° | 122.7° |
| CAI | SAH | CAG | 93.8° | 91.2° |
| SAH | CAI | CAJ | 122.6° | 125.1° |
| SAH | CAI | CAZ | 107.0° | 109.7° |
| SAH | CAG | CAF | 121.1° | 125.1° |
| SAH | CAG | CAY | 107.8° | 109.7° |
| CBC | CAM | SAN | 106.8° | 109.7° |
| CAM | CBC | CBD | 116.8° | 114.7° |
| CAM | SAN | CAO | 93.8° | 91.2° |
| CAD | SAE | CAF | 93.1° | 91.2° |
| SAE | CAD | CAC | 121.2° | 125.2° |
| SAE | CAD | CAW | 108.0° | 109.6° |
| SAE | CAF | CAG | 122.1° | 125.2° |
| SAE | CAF | CAX | 108.2° | 109.6° |
| CBA | CAJ | CAI | 121.1° | 125.2° |
| CAJ | CBA | CBB | 115.7° | 114.7° |
| CAJ | CBA | HBA | 122.2° | 122.7° |
| CAJ | CAI | CAZ | 123.6° | 125.2° |
| OAV | CAC | CAD | 120.1° | 120.0° |
| CAC | OAV | H1 | 109.5° | 114.0° |
| CAC | CAD | CAW | 122.0° | 125.2° |
| CBC | CBD | CAO | 114.6° | 114.7° |
| CBC | CBD | HBD | 122.7° | 122.7° |
| CBB | CBA | HBA | 122.1° | 122.6° |
| CBA | CBB | HBB | 122.2° | 122.6° |
| OAA | CBJ | CBH | 117.0° | 120.0° |
| OAA | CBJ | OBK | 126.0° | 120.0° |
| CAI | CAZ | CAY | 116.4° | 114.7° |
| CAI | CAZ | CBH | 120.7° | 122.7° |
| SAN | CAO | CBD | 108.0° | 109.7° |
| SAN | CAO | CAP | 121.7° | 125.1° |
| CAD | CAW | CAX | 115.4° | 114.8° |
| CAD | CAW | HAW | 122.3° | 122.6° |
| OBG | CAS | CAR | 119.9° | 120.0° |
| CAS | OBG | H2 | 109.5° | 114.0° |
| CAS | CAR | SAQ | 122.6° | 125.2° |
| CAS | CAR | CBF | 122.8° | 125.1° |
| CAR | SAQ | CAP | 92.8° | 91.2° |
| SAQ | CAR | CBF | 108.5° | 109.7° |
| SAQ | CAP | CAO | 122.6° | 125.2° |
| SAQ | CAP | CBE | 108.4° | 109.7° |
| CAF | CAG | CAY | 121.2° | 125.2° |
| CAG | CAF | CAX | 122.4° | 125.2° |
| CAG | CAY | CAZ | 114.8° | 114.7° |
| CAG | CAY | HAY | 122.6° | 122.7° |
| CBD | CAO | CAP | 122.5° | 125.2° |
| CAO | CBD | HBD | 122.7° | 122.6° |
| CAF | CAX | CAW | 115.2° | 114.8° |
| CAF | CAX | HAX | 122.4° | 122.6° |
| CAO | CAP | CBE | 123.2° | 125.2° |
| CAR | CBF | CBE | 115.2° | 114.7° |
| CAR | CBF | HBF | 122.4° | 122.6° |
| CAY | CAZ | CBH | 118.9° | 122.6° |
| CAZ | CAY | HAY | 122.5° | 122.6° |
| CAZ | CBH | CBJ | 108.8° | 109.4° |
| CAZ | CBH | HBH | 109.7° | 109.5° |
| CAZ | CBH | HBI | 109.7° | 109.4° |
| CBH | CBJ | OBK | 117.0° | 120.0° |
| CBJ | CBH | HBH | 109.6° | 109.5° |
| CBJ | CBH | HBI | 109.6° | 109.5° |
| CBJ | OBK | H3 | 109.5° | 117.0° |
| CAP | CBE | CBF | 115.1° | 114.7° |
| CAP | CBE | HBE | 122.5° | 122.7° |
| CAX | CAW | HAW | 122.3° | 122.6° |
| CAW | CAX | HAX | 122.4° | 122.7° |
| CBF | CBE | HBE | 122.5° | 122.6° |
| CBE | CBF | HBF | 122.4° | 122.6° |
| HBH | CBH | HBI | 109.5° | 109.5° |
| HBK | CBI | HBJ | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAU | CBL | CBI | OBM | 178.4° | 180.0° |
| OAU | CBL | CBI | CBC | 108.8° | 0.0° |
| OAU | CBL | CBI | HBK | 131.1° | 120.0° |
| OAU | CBL | CBI | HBJ | 11.3° | 120.0° |
| OAU | CBL | OBM | H4 | 0.0° | 0.0° |
| OAB | CAC | CAD | SAE | 44.0° | 179.5° |
| OAB | CAC | OAV | CAD | 178.1° | 180.0° |
| OAB | CAC | CAD | CAW | 172.3° | 0.0° |
| OAB | CAC | OAV | H1 | 0.0° | 0.0° |
| CBL | CBI | CBC | HBK | 120.1° | 120.0° |
| CBL | CBI | CBC | HBJ | 120.1° | 120.1° |
| CBL | CBI | CBC | CAM | 140.6° | 85.0° |
| CBL | CBI | CBC | CBD | 27.4° | 95.0° |
| CBL | CBI | HBK | HBJ | 119.7° | 120.1° |
| CBI | CBL | OBM | H4 | 178.2° | 180.0° |
| OBM | CBL | CBI | CBC | 69.6° | 180.0° |
| OBM | CBL | CBI | HBK | 50.5° | 60.0° |
| OBM | CBL | CBI | HBJ | 170.3° | 60.0° |
| SAK | CAL | CAM | CBB | 144.1° | 179.7° |
| SAK | CAL | CAM | CBC | 16.1° | 0.3° |
| SAK | CAL | CAM | SAN | 159.6° | 179.4° |
| CAL | SAK | CAJ | CBA | 2.1° | 0.3° |
| CAL | SAK | CAJ | CAI | 148.7° | 179.9° |
| SAK | CAL | CBB | CBA | 0.2° | 0.2° |
| SAK | CAL | CBB | HBB | 179.9° | 180.0° |
| CAJ | SAK | CAL | CAM | 149.2° | 180.0° |
| CAJ | SAK | CAL | CBB | 1.2° | 0.3° |
| SAK | CAJ | CAI | SAH | 85.1° | 180.0° |
| SAK | CAJ | CBA | CAI | 146.9° | 179.8° |
| SAK | CAJ | CBA | CBB | 2.7° | 0.2° |
| SAK | CAJ | CAI | CAZ | 62.2° | 0.3° |
| SAK | CAJ | CBA | HBA | 177.3° | 179.8° |
| CBI | CBC | CAM | CAL | 46.0° | 0.0° |
| CBI | CBC | CAM | CBD | 168.5° | 180.0° |
| CBI | CBC | CAM | SAN | 166.2° | 179.8° |
| CBI | CBC | CBD | CAO | 167.0° | 180.0° |
| CBC | CBI | HBK | HBJ | 119.8° | 119.9° |
| CBI | CBC | CBD | HBD | 13.1° | 0.0° |
| OAT | CAS | OBG | CAR | 177.3° | 180.0° |
| OAT | CAS | CAR | SAQ | 7.3° | 179.7° |
| OAT | CAS | CAR | CBF | 141.9° | 0.0° |
| OAT | CAS | OBG | H2 | 0.0° | 0.0° |
| CAL | CAM | CBC | SAN | 147.8° | 179.8° |
| CAL | CAM | CBC | CBD | 145.5° | 180.0° |
| CAM | CAL | CBB | CBA | 148.8° | 180.0° |
| CAL | CAM | SAN | CAO | 146.8° | 180.0° |
| CAM | CAL | CBB | HBB | 31.2° | 0.3° |
| CBB | CAL | CAM | CBC | 128.0° | 180.0° |
| CBB | CAL | CAM | SAN | 15.5° | 0.2° |
| CAL | CBB | CBA | CAJ | 1.9° | 0.0° |
| CAL | CBB | CBA | HBB | 180.0° | 179.8° |
| CAL | CBB | CBA | HBA | 178.1° | 180.0° |
| SAH | CAI | CAJ | CBA | 132.8° | 0.2° |
| SAH | CAI | CAJ | CAZ | 147.3° | 179.8° |
| CAI | SAH | CAG | CAF | 143.3° | 179.9° |
| CAI | SAH | CAG | CAY | 2.7° | 0.3° |
| SAH | CAI | CAZ | CAY | 4.9° | 0.2° |
| SAH | CAI | CAZ | CBH | 152.2° | 180.0° |
| SAH | CAG | CAF | SAE | 36.6° | 179.4° |
| CAG | SAH | CAI | CAJ | 156.2° | 179.9° |
| CAG | SAH | CAI | CAZ | 4.2° | 0.3° |
| SAH | CAG | CAF | CAY | 141.4° | 179.7° |
| SAH | CAG | CAF | CAX | 176.8° | 0.3° |
| SAH | CAG | CAY | CAZ | 0.4° | 0.3° |
| SAH | CAG | CAY | HAY | 179.6° | 179.8° |
| CBC | CAM | SAN | CAO | 1.9° | 0.2° |
| CAM | CBC | CBD | CAO | 1.6° | 0.1° |
| CAM | CBC | CBI | HBK | 99.3° | 35.0° |
| CAM | CBC | CBI | HBJ | 20.5° | 154.9° |
| CAM | CBC | CBD | HBD | 178.4° | 179.9° |
| SAN | CAM | CBC | CBD | 2.3° | 0.2° |
| CAM | SAN | CAO | CBD | 1.2° | 0.2° |
| CAM | SAN | CAO | CAP | 150.9° | 180.0° |
| SAE | CAD | CAC | OAV | 134.0° | 0.5° |
| SAE | CAD | CAC | CAW | 143.7° | 179.5° |
| CAD | SAE | CAF | CAG | 151.4° | 179.7° |
| CAD | SAE | CAF | CAX | 0.6° | 0.0° |
| SAE | CAD | CAW | CAX | 0.8° | 0.4° |
| SAE | CAD | CAW | HAW | 179.2° | 180.0° |
| CAF | SAE | CAD | CAC | 148.0° | 179.8° |
| CAF | SAE | CAD | CAW | 0.1° | 0.2° |
| SAE | CAF | CAG | CAX | 146.7° | 179.6° |
| SAE | CAF | CAG | CAY | 178.0° | 0.4° |
| SAE | CAF | CAX | CAW | 1.2° | 0.3° |
| SAE | CAF | CAX | HAX | 178.7° | 179.7° |
| CAJ | CBA | CBB | HBA | 180.0° | 180.0° |
| CBA | CAJ | CAI | CAZ | 79.9° | 180.0° |
| CAJ | CBA | CBB | HBB | 178.1° | 179.8° |
| CAI | CAJ | CBA | CBB | 149.5° | 180.0° |
| CAJ | CAI | CAZ | CAY | 156.5° | 180.0° |
| CAJ | CAI | CAZ | CBH | 0.6° | 0.2° |
| CAI | CAJ | CBA | HBA | 30.5° | 0.0° |
| OAV | CAC | CAD | CAW | 9.6° | 180.0° |
| CAC | CAD | CAW | CAX | 147.0° | 180.0° |
| CAC | CAD | CAW | HAW | 33.0° | 0.5° |
| CAD | CAC | OAV | H1 | 178.1° | 180.0° |
| CBC | CBD | CAO | SAN | 0.0° | 0.1° |
| CBC | CBD | CAO | HBD | 180.0° | 180.0° |
| CBC | CBD | CAO | CAP | 149.5° | 179.9° |
| CBD | CBC | CBI | HBK | 92.6° | 145.0° |
| CBD | CBC | CBI | HBJ | 147.5° | 25.1° |
| OAA | CBJ | CBH | CAZ | 39.0° | 0.1° |
| OAA | CBJ | CBH | OBK | 179.3° | 180.0° |
| OAA | CBJ | CBH | HBH | 158.9° | 120.0° |
| OAA | CBJ | CBH | HBI | 80.9° | 120.0° |
| OAA | CBJ | OBK | H3 | 0.0° | 0.0° |
| CAI | CAZ | CAY | CAG | 3.1° | 0.0° |
| CAI | CAZ | CAY | CBH | 157.5° | 179.8° |
| CAI | CAZ | CBH | CBJ | 93.0° | 85.0° |
| CAI | CAZ | CAY | HAY | 176.9° | 180.0° |
| CAI | CAZ | CBH | HBH | 147.1° | 155.0° |
| CAI | CAZ | CBH | HBI | 26.9° | 34.9° |
| SAN | CAO | CAP | SAQ | 38.7° | 179.4° |
| SAN | CAO | CBD | CAP | 149.4° | 179.8° |
| SAN | CAO | CAP | CBE | 171.2° | 0.0° |
| SAN | CAO | CBD | HBD | 180.0° | 179.9° |
| CAD | CAW | CAX | CAF | 1.4° | 0.5° |
| CAD | CAW | CAX | HAW | 180.0° | 179.5° |
| CAD | CAW | CAX | HAX | 178.6° | 179.5° |
| OBG | CAS | CAR | SAQ | 169.9° | 0.3° |
| OBG | CAS | CAR | CBF | 40.9° | 180.0° |
| CAS | CAR | SAQ | CBF | 153.0° | 179.7° |
| CAS | CAR | SAQ | CAP | 154.2° | 179.7° |
| CAS | CAR | CBF | CBE | 153.2° | 180.0° |
| CAS | CAR | CBF | HBF | 26.8° | 0.0° |
| CAR | CAS | OBG | H2 | 177.2° | 179.9° |
| CAR | SAQ | CAP | CAO | 155.8° | 179.8° |
| CAR | SAQ | CAP | CBE | 1.9° | 0.3° |
| SAQ | CAR | CBF | CBE | 0.3° | 0.3° |
| SAQ | CAR | CBF | HBF | 179.8° | 179.7° |
| SAQ | CAP | CAO | CBD | 106.6° | 0.8° |
| SAQ | CAP | CAO | CBE | 150.1° | 179.4° |
| CAP | SAQ | CAR | CBF | 1.2° | 0.0° |
| SAQ | CAP | CBE | CBF | 2.1° | 0.5° |
| SAQ | CAP | CBE | HBE | 177.9° | 179.5° |
| CAF | CAG | CAY | CAZ | 145.6° | 179.9° |
| CAG | CAF | CAX | CAW | 151.9° | 179.9° |
| CAG | CAF | CAX | HAX | 28.1° | 0.0° |
| CAF | CAG | CAY | HAY | 34.4° | 0.0° |
| CAY | CAG | CAF | CAX | 35.3° | 180.0° |
| CAG | CAY | CAZ | HAY | 180.0° | 179.9° |
| CAG | CAY | CAZ | CBH | 154.4° | 179.8° |
| CBD | CAO | CAP | CBE | 43.4° | 179.8° |
| CAF | CAX | CAW | HAX | 180.0° | 180.0° |
| CAF | CAX | CAW | HAW | 178.6° | 180.0° |
| CAO | CAP | CBE | CBF | 155.8° | 180.0° |
| CAP | CAO | CBD | HBD | 30.5° | 0.1° |
| CAO | CAP | CBE | HBE | 24.2° | 0.1° |
| CAR | CBF | CBE | CAP | 1.3° | 0.5° |
| CAR | CBF | CBE | HBF | 180.0° | 180.0° |
| CAR | CBF | CBE | HBE | 178.8° | 179.5° |
| CAY | CAZ | CBH | CBJ | 63.6° | 94.8° |
| CAY | CAZ | CBH | HBH | 56.3° | 25.2° |
| CAY | CAZ | CBH | HBI | 176.5° | 145.2° |
| CAZ | CBH | CBJ | HBH | 119.9° | 120.0° |
| CAZ | CBH | CBJ | HBI | 119.9° | 119.9° |
| CAZ | CBH | CBJ | OBK | 140.3° | 180.0° |
| CBH | CAZ | CAY | HAY | 25.6° | 0.1° |
| CAZ | CBH | HBH | HBI | 120.3° | 120.0° |
| CBJ | CBH | HBH | HBI | 120.3° | 120.0° |
| CBH | CBJ | OBK | H3 | 179.2° | 179.9° |
| OBK | CBJ | CBH | HBH | 20.4° | 60.0° |
| OBK | CBJ | CBH | HBI | 99.8° | 60.0° |
| CAP | CBE | CBF | HBE | 180.0° | 179.9° |
| CAP | CBE | CBF | HBF | 178.7° | 179.4° |
| HAW | CAW | CAX | HAX | 1.4° | 0.0° |
| HBA | CBA | CBB | HBB | 1.9° | 0.2° |
| HBE | CBE | CBF | HBF | 1.3° | 0.5° |






