8WB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | OAQ | sing | 1.43Å | 1.42Å | |
| OAQ | CAB | sing | 1.36Å | 1.35Å | |
| CAT | OAS | sing | 1.43Å | 1.41Å | |
| OAS | CAC | sing | 1.36Å | 1.36Å | |
| CAB | CAC | doub | 1.39Å | 1.37Å | Aromatic |
| CAB | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAA | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | OAU | sing | 1.36Å | 1.34Å | |
| CAD | CAE | doub | 1.40Å | 1.38Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.38Å | Aromatic |
| OAU | CAV | sing | 1.43Å | 1.41Å | |
| CAE | CAG | sing | 1.48Å | 1.39Å | |
| CAG | CAH | doub | 1.39Å | 1.38Å | |
| CAG | CAM | sing | 1.41Å | 1.40Å | |
| CAH | CAI | sing | 1.39Å | 1.40Å | |
| CAM | CAL | doub | 1.36Å | 1.39Å | |
| CAI | CAJ | doub | 1.38Å | 1.38Å | |
| CAL | CAK | sing | 1.41Å | 1.40Å | |
| CAJ | CAK | sing | 1.41Å | 1.40Å | |
| CAJ | OAO | sing | 1.36Å | 1.37Å | |
| CAK | OAN | doub | 1.22Å | 1.23Å | |
| CAP | OAO | sing | 1.43Å | 1.42Å | |
| CAV | H1 | sing | 1.09Å | 1.10Å | |
| CAV | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| CAT | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAR | H7 | sing | 1.09Å | 1.10Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.08Å | 1.08Å | |
| CAF | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAP | H14 | sing | 1.09Å | 1.10Å | |
| CAP | H15 | sing | 1.09Å | 1.10Å | |
| CAP | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.08Å | 1.08Å | |
| CAM | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | OAQ | CAB | 114.4° | 117.0° |
| OAQ | CAR | H7 | 109.5° | 109.4° |
| OAQ | CAR | H8 | 109.4° | 109.5° |
| OAQ | CAR | H9 | 109.4° | 109.5° |
| OAQ | CAB | CAC | 114.9° | 119.9° |
| OAQ | CAB | CAA | 125.9° | 119.9° |
| CAT | OAS | CAC | 110.4° | 117.0° |
| OAS | CAT | H4 | 109.5° | 109.5° |
| OAS | CAT | H5 | 109.5° | 109.4° |
| OAS | CAT | H6 | 109.5° | 109.5° |
| OAS | CAC | CAB | 117.7° | 120.0° |
| OAS | CAC | CAD | 122.3° | 120.0° |
| CAC | CAB | CAA | 119.2° | 120.2° |
| CAB | CAC | CAD | 120.0° | 119.9° |
| CAB | CAA | CAF | 120.1° | 120.3° |
| CAB | CAA | H10 | 119.9° | 119.9° |
| CAC | CAD | OAU | 118.9° | 120.1° |
| CAC | CAD | CAE | 122.1° | 119.8° |
| CAA | CAF | CAE | 121.0° | 120.1° |
| CAF | CAA | H10 | 119.9° | 119.9° |
| CAA | CAF | H11 | 119.5° | 120.0° |
| OAU | CAD | CAE | 119.0° | 120.1° |
| CAD | OAU | CAV | 111.4° | 117.0° |
| CAD | CAE | CAF | 117.5° | 119.8° |
| CAD | CAE | CAG | 122.6° | 120.1° |
| CAF | CAE | CAG | 119.8° | 120.1° |
| CAE | CAF | H11 | 119.5° | 119.9° |
| OAU | CAV | H1 | 109.5° | 109.5° |
| OAU | CAV | H2 | 109.5° | 109.5° |
| OAU | CAV | H3 | 109.5° | 109.4° |
| CAE | CAG | CAH | 117.1° | 115.6° |
| CAE | CAG | CAM | 119.0° | 115.6° |
| CAH | CAG | CAM | 123.9° | 128.8° |
| CAG | CAH | CAI | 132.5° | 128.8° |
| CAG | CAH | H12 | 113.8° | 115.6° |
| CAG | CAM | CAL | 128.2° | 128.8° |
| CAG | CAM | H18 | 115.9° | 115.6° |
| CAH | CAI | CAJ | 130.1° | 128.5° |
| CAI | CAH | H12 | 113.8° | 115.6° |
| CAH | CAI | H13 | 114.9° | 115.7° |
| CAM | CAL | CAK | 132.7° | 128.5° |
| CAM | CAL | H17 | 113.7° | 115.8° |
| CAL | CAM | H18 | 115.9° | 115.6° |
| CAI | CAJ | CAK | 125.8° | 128.4° |
| CAI | CAJ | OAO | 120.9° | 115.8° |
| CAJ | CAI | H13 | 114.9° | 115.8° |
| CAL | CAK | CAJ | 126.8° | 128.3° |
| CAL | CAK | OAN | 115.3° | 115.8° |
| CAK | CAL | H17 | 113.6° | 115.7° |
| CAK | CAJ | OAO | 113.3° | 115.8° |
| CAJ | CAK | OAN | 117.9° | 115.8° |
| CAJ | OAO | CAP | 121.4° | 117.0° |
| OAO | CAP | H14 | 109.5° | 109.5° |
| OAO | CAP | H15 | 109.5° | 109.5° |
| OAO | CAP | H16 | 109.5° | 109.4° |
| H1 | CAV | H2 | 109.4° | 109.5° |
| H1 | CAV | H3 | 109.5° | 109.5° |
| H2 | CAV | H3 | 109.5° | 109.5° |
| H4 | CAT | H5 | 109.5° | 109.5° |
| H4 | CAT | H6 | 109.5° | 109.5° |
| H5 | CAT | H6 | 109.5° | 109.5° |
| H7 | CAR | H8 | 109.5° | 109.5° |
| H7 | CAR | H9 | 109.5° | 109.5° |
| H8 | CAR | H9 | 109.5° | 109.5° |
| H14 | CAP | H15 | 109.5° | 109.5° |
| H14 | CAP | H16 | 109.5° | 109.5° |
| H15 | CAP | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | OAQ | CAB | CAC | 172.8° | 180.0° |
| CAR | OAQ | CAB | CAA | 8.3° | 0.1° |
| OAQ | CAR | H7 | H8 | 120.0° | 120.0° |
| OAQ | CAR | H7 | H9 | 120.0° | 120.0° |
| OAQ | CAR | H8 | H9 | 119.9° | 120.1° |
| OAQ | CAB | CAC | OAS | 1.7° | 0.1° |
| OAQ | CAB | CAC | CAA | 178.9° | 180.0° |
| OAQ | CAB | CAC | CAD | 179.8° | 179.9° |
| OAQ | CAB | CAA | CAF | 179.3° | 180.0° |
| CAB | OAQ | CAR | H7 | 180.0° | 60.0° |
| CAB | OAQ | CAR | H8 | 60.0° | 180.0° |
| CAB | OAQ | CAR | H9 | 60.0° | 59.9° |
| OAQ | CAB | CAA | H10 | 0.7° | 0.0° |
| CAT | OAS | CAC | CAB | 108.1° | 86.6° |
| CAT | OAS | CAC | CAD | 70.4° | 93.4° |
| OAS | CAT | H4 | H5 | 120.0° | 119.9° |
| OAS | CAT | H4 | H6 | 120.0° | 120.1° |
| OAS | CAT | H5 | H6 | 120.0° | 120.0° |
| OAS | CAC | CAB | CAD | 178.5° | 180.0° |
| OAS | CAC | CAB | CAA | 179.3° | 180.0° |
| OAS | CAC | CAD | OAU | 1.4° | 0.0° |
| OAS | CAC | CAD | CAE | 178.5° | 179.7° |
| CAC | OAS | CAT | H4 | 180.0° | 55.3° |
| CAC | OAS | CAT | H5 | 60.0° | 175.2° |
| CAC | OAS | CAT | H6 | 60.0° | 64.8° |
| CAC | CAB | CAA | CAF | 0.5° | 0.0° |
| CAB | CAC | CAD | OAU | 179.7° | 180.0° |
| CAB | CAC | CAD | CAE | 0.1° | 0.3° |
| CAC | CAB | CAA | H10 | 179.5° | 180.0° |
| CAA | CAB | CAC | CAD | 0.9° | 0.0° |
| CAB | CAA | CAF | H10 | 180.0° | 180.0° |
| CAB | CAA | CAF | CAE | 0.8° | 0.2° |
| CAB | CAA | CAF | H11 | 179.2° | 180.0° |
| CAC | CAD | OAU | CAE | 179.8° | 179.7° |
| CAC | CAD | CAE | CAF | 1.1° | 0.5° |
| CAC | CAD | OAU | CAV | 76.2° | 84.1° |
| CAC | CAD | CAE | CAG | 179.7° | 179.7° |
| CAA | CAF | CAE | CAD | 1.5° | 0.5° |
| CAA | CAF | CAE | H11 | 180.0° | 179.7° |
| CAA | CAF | CAE | CAG | 179.3° | 179.7° |
| OAU | CAD | CAE | CAF | 179.1° | 179.8° |
| OAU | CAD | CAE | CAG | 0.1° | 0.0° |
| CAD | OAU | CAV | H1 | 180.0° | 174.0° |
| CAD | OAU | CAV | H2 | 60.0° | 66.0° |
| CAD | OAU | CAV | H3 | 60.0° | 54.0° |
| CAD | CAE | CAF | CAG | 179.2° | 179.8° |
| CAE | CAD | OAU | CAV | 104.0° | 96.2° |
| CAD | CAE | CAG | CAH | 50.2° | 105.0° |
| CAD | CAE | CAG | CAM | 131.7° | 74.7° |
| CAD | CAE | CAF | H11 | 178.5° | 179.8° |
| CAF | CAE | CAG | CAH | 130.7° | 75.2° |
| CAF | CAE | CAG | CAM | 47.5° | 105.1° |
| CAE | CAF | CAA | H10 | 179.2° | 179.8° |
| OAU | CAV | H1 | H2 | 120.0° | 120.0° |
| OAU | CAV | H1 | H3 | 120.0° | 120.0° |
| OAU | CAV | H2 | H3 | 120.0° | 120.0° |
| CAE | CAG | CAH | CAM | 178.0° | 179.7° |
| CAE | CAG | CAH | CAI | 179.7° | 180.0° |
| CAE | CAG | CAM | CAL | 179.4° | 179.7° |
| CAG | CAE | CAF | H11 | 0.8° | 0.0° |
| CAE | CAG | CAH | H12 | 0.3° | 0.1° |
| CAE | CAG | CAM | H18 | 0.6° | 0.0° |
| CAG | CAH | CAI | H12 | 180.0° | 179.9° |
| CAH | CAG | CAM | CAL | 1.4° | 0.6° |
| CAG | CAH | CAI | CAJ | 1.7° | 0.0° |
| CAG | CAH | CAI | H13 | 178.3° | 180.0° |
| CAH | CAG | CAM | H18 | 178.6° | 179.7° |
| CAM | CAG | CAH | CAI | 2.3° | 0.3° |
| CAG | CAM | CAL | H18 | 180.0° | 179.7° |
| CAG | CAM | CAL | CAK | 0.5° | 0.6° |
| CAM | CAG | CAH | H12 | 177.7° | 179.8° |
| CAG | CAM | CAL | H17 | 179.5° | 179.6° |
| CAH | CAI | CAJ | H13 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.9° | 0.1° |
| CAH | CAI | CAJ | OAO | 179.6° | 180.0° |
| CAM | CAL | CAK | H17 | 180.0° | 179.8° |
| CAM | CAL | CAK | CAJ | 1.7° | 0.3° |
| CAM | CAL | CAK | OAN | 179.6° | 179.8° |
| CAI | CAJ | CAK | CAL | 1.3° | 0.1° |
| CAI | CAJ | CAK | OAO | 179.5° | 179.9° |
| CAI | CAJ | CAK | OAN | 180.0° | 180.0° |
| CAI | CAJ | OAO | CAP | 18.9° | 0.0° |
| CAJ | CAI | CAH | H12 | 178.3° | 179.9° |
| CAL | CAK | CAJ | OAN | 178.7° | 179.9° |
| CAL | CAK | CAJ | OAO | 179.2° | 180.0° |
| CAK | CAL | CAM | H18 | 179.5° | 179.7° |
| CAK | CAJ | OAO | CAP | 161.6° | 180.0° |
| CAK | CAJ | CAI | H13 | 179.0° | 179.9° |
| CAJ | CAK | CAL | H17 | 178.3° | 179.9° |
| OAO | CAJ | CAK | OAN | 0.5° | 0.1° |
| OAO | CAJ | CAI | H13 | 0.4° | 0.0° |
| CAJ | OAO | CAP | H14 | 180.0° | 60.0° |
| CAJ | OAO | CAP | H15 | 60.0° | 60.0° |
| CAJ | OAO | CAP | H16 | 60.0° | 179.9° |
| OAN | CAK | CAL | H17 | 0.4° | 0.0° |
| OAO | CAP | H14 | H15 | 120.0° | 120.0° |
| OAO | CAP | H14 | H16 | 120.0° | 120.0° |
| OAO | CAP | H15 | H16 | 120.0° | 119.9° |
| H1 | CAV | H2 | H3 | 120.0° | 120.0° |
| H4 | CAT | H5 | H6 | 120.0° | 120.0° |
| H7 | CAR | H8 | H9 | 120.0° | 120.0° |
| H10 | CAA | CAF | H11 | 0.8° | 0.0° |
| H12 | CAH | CAI | H13 | 1.7° | 0.1° |
| H14 | CAP | H15 | H16 | 120.0° | 120.0° |
| H17 | CAL | CAM | H18 | 0.5° | 0.1° |
