Q5W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAN | sing | 1.51Å | 1.53Å | |
| OAQ | CAO | doub | 1.22Å | 1.23Å | |
| CAN | CAO | sing | 1.46Å | 1.57Å | |
| CAN | CAM | doub | 1.35Å | 1.33Å | |
| CAO | OAR | sing | 1.35Å | 1.41Å | |
| CAM | CAJ | sing | 1.47Å | 1.40Å | |
| OAR | CAS | sing | 1.43Å | 1.48Å | |
| CAJ | CAI | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAK | sing | 1.41Å | 1.40Å | Aromatic |
| CAI | CAD | sing | 1.40Å | 1.37Å | Aromatic |
| CAC | CAD | doub | 1.41Å | 1.39Å | Aromatic |
| CAC | CAA | sing | 1.36Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.42Å | 1.40Å | Aromatic |
| CAK | CAL | doub | 1.36Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.41Å | 1.39Å | Aromatic |
| CAL | CAE | sing | 1.41Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.40Å | 1.40Å | Aromatic |
| CAB | CAF | sing | 1.39Å | 1.41Å | Aromatic |
| CAB | CAG | sing | 1.43Å | 1.43Å | |
| CAG | CAH | trip | 1.17Å | 1.18Å | |
| CAS | H1 | sing | 1.09Å | 1.10Å | |
| CAS | H2 | sing | 1.09Å | 1.10Å | |
| CAS | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAA | H10 | sing | 1.08Å | 1.08Å | |
| CAH | H11 | sing | 1.05Å | 1.06Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAN | CAO | 114.2° | 120.0° |
| CAP | CAN | CAM | 116.5° | 119.9° |
| CAN | CAP | H4 | 109.5° | 109.5° |
| CAN | CAP | H5 | 109.5° | 109.5° |
| CAN | CAP | H6 | 109.5° | 109.4° |
| OAQ | CAO | CAN | 114.6° | 120.0° |
| OAQ | CAO | OAR | 124.0° | 120.0° |
| CAO | CAN | CAM | 129.2° | 120.1° |
| CAN | CAO | OAR | 121.4° | 120.0° |
| CAN | CAM | CAJ | 121.9° | 119.9° |
| CAN | CAM | H7 | 119.0° | 120.1° |
| CAO | OAR | CAS | 124.0° | 117.0° |
| CAM | CAJ | CAI | 116.6° | 119.8° |
| CAM | CAJ | CAK | 123.9° | 119.8° |
| CAJ | CAM | H7 | 119.0° | 120.0° |
| OAR | CAS | H1 | 109.5° | 109.5° |
| OAR | CAS | H2 | 109.4° | 109.5° |
| OAR | CAS | H3 | 109.5° | 109.5° |
| CAI | CAJ | CAK | 119.5° | 120.4° |
| CAJ | CAI | CAD | 121.3° | 119.5° |
| CAJ | CAI | H8 | 119.3° | 120.2° |
| CAJ | CAK | CAL | 118.9° | 120.8° |
| CAJ | CAK | H14 | 120.5° | 119.6° |
| CAI | CAD | CAC | 116.6° | 120.8° |
| CAI | CAD | CAE | 120.4° | 119.5° |
| CAD | CAI | H8 | 119.3° | 120.3° |
| CAD | CAC | CAA | 118.3° | 120.0° |
| CAC | CAD | CAE | 123.0° | 119.7° |
| CAD | CAC | H9 | 120.8° | 120.0° |
| CAC | CAA | CAB | 120.3° | 120.8° |
| CAA | CAC | H9 | 120.9° | 120.0° |
| CAC | CAA | H10 | 119.9° | 119.6° |
| CAD | CAE | CAL | 118.3° | 119.7° |
| CAD | CAE | CAF | 118.7° | 119.4° |
| CAK | CAL | CAE | 121.5° | 120.1° |
| CAK | CAL | H13 | 119.3° | 119.9° |
| CAL | CAK | H14 | 120.6° | 119.7° |
| CAA | CAB | CAF | 121.6° | 120.5° |
| CAA | CAB | CAG | 114.0° | 119.7° |
| CAB | CAA | H10 | 119.9° | 119.5° |
| CAL | CAE | CAF | 123.1° | 120.8° |
| CAE | CAL | H13 | 119.2° | 120.0° |
| CAE | CAF | CAB | 118.3° | 119.5° |
| CAE | CAF | H12 | 120.9° | 120.3° |
| CAF | CAB | CAG | 124.4° | 119.8° |
| CAB | CAF | H12 | 120.9° | 120.2° |
| CAB | CAG | CAH | 179.2° | 179.9° |
| CAG | CAH | H11 | 180.0° | 179.9° |
| H1 | CAS | H2 | 109.5° | 109.4° |
| H1 | CAS | H3 | 109.5° | 109.4° |
| H2 | CAS | H3 | 109.5° | 109.5° |
| H4 | CAP | H5 | 109.5° | 109.5° |
| H4 | CAP | H6 | 109.5° | 109.5° |
| H5 | CAP | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAN | CAO | OAQ | 3.0° | 173.0° |
| CAP | CAN | CAO | CAM | 175.5° | 180.0° |
| CAP | CAN | CAO | OAR | 178.3° | 7.0° |
| CAP | CAN | CAM | CAJ | 179.4° | 168.4° |
| CAN | CAP | H4 | H5 | 120.0° | 120.0° |
| CAN | CAP | H4 | H6 | 120.0° | 120.0° |
| CAN | CAP | H5 | H6 | 120.0° | 120.0° |
| CAP | CAN | CAM | H7 | 0.5° | 11.7° |
| OAQ | CAO | CAN | OAR | 178.7° | 179.9° |
| OAQ | CAO | CAN | CAM | 178.6° | 6.9° |
| OAQ | CAO | OAR | CAS | 5.7° | 0.1° |
| CAO | CAN | CAM | CAJ | 5.1° | 11.7° |
| CAN | CAO | OAR | CAS | 175.8° | 180.0° |
| CAO | CAN | CAP | H4 | 180.0° | 89.9° |
| CAO | CAN | CAP | H5 | 60.0° | 150.0° |
| CAO | CAN | CAP | H6 | 60.0° | 30.0° |
| CAO | CAN | CAM | H7 | 174.9° | 168.3° |
| CAM | CAN | CAO | OAR | 2.8° | 173.0° |
| CAN | CAM | CAJ | H7 | 180.0° | 180.0° |
| CAN | CAM | CAJ | CAI | 40.4° | 46.4° |
| CAN | CAM | CAJ | CAK | 141.1° | 133.9° |
| CAM | CAN | CAP | H4 | 3.9° | 90.0° |
| CAM | CAN | CAP | H5 | 123.9° | 30.1° |
| CAM | CAN | CAP | H6 | 116.1° | 150.0° |
| CAO | OAR | CAS | H1 | 180.0° | 60.0° |
| CAO | OAR | CAS | H2 | 60.0° | 60.0° |
| CAO | OAR | CAS | H3 | 60.0° | 180.0° |
| CAM | CAJ | CAI | CAK | 178.6° | 179.7° |
| CAM | CAJ | CAI | CAD | 178.6° | 180.0° |
| CAM | CAJ | CAK | CAL | 178.7° | 179.8° |
| CAM | CAJ | CAI | H8 | 1.4° | 0.1° |
| CAM | CAJ | CAK | H14 | 1.3° | 0.0° |
| OAR | CAS | H1 | H2 | 120.0° | 120.0° |
| OAR | CAS | H1 | H3 | 120.0° | 120.0° |
| OAR | CAS | H2 | H3 | 120.0° | 120.0° |
| CAJ | CAI | CAD | H8 | 180.0° | 179.9° |
| CAJ | CAI | CAD | CAC | 179.1° | 180.0° |
| CAJ | CAI | CAD | CAE | 2.2° | 0.0° |
| CAI | CAJ | CAK | CAL | 2.9° | 0.4° |
| CAI | CAJ | CAM | H7 | 139.6° | 133.6° |
| CAI | CAJ | CAK | H14 | 177.2° | 179.7° |
| CAK | CAJ | CAI | CAD | 2.8° | 0.2° |
| CAJ | CAK | CAL | H14 | 180.0° | 179.9° |
| CAJ | CAK | CAL | CAE | 2.4° | 0.4° |
| CAK | CAJ | CAM | H7 | 38.9° | 46.1° |
| CAK | CAJ | CAI | H8 | 177.2° | 179.9° |
| CAJ | CAK | CAL | H13 | 177.6° | 179.8° |
| CAI | CAD | CAC | CAE | 178.7° | 180.0° |
| CAI | CAD | CAC | CAA | 179.0° | 180.0° |
| CAI | CAD | CAE | CAL | 1.6° | 0.1° |
| CAI | CAD | CAE | CAF | 179.2° | 180.0° |
| CAI | CAD | CAC | H9 | 1.0° | 0.0° |
| CAD | CAC | CAA | H9 | 180.0° | 180.0° |
| CAD | CAC | CAA | CAB | 0.5° | 0.1° |
| CAC | CAD | CAE | CAL | 179.8° | 179.9° |
| CAC | CAD | CAE | CAF | 0.6° | 0.0° |
| CAC | CAD | CAI | H8 | 0.9° | 0.1° |
| CAD | CAC | CAA | H10 | 179.5° | 180.0° |
| CAA | CAC | CAD | CAE | 0.3° | 0.0° |
| CAC | CAA | CAB | H10 | 180.0° | 179.9° |
| CAC | CAA | CAB | CAF | 0.8° | 0.1° |
| CAC | CAA | CAB | CAG | 179.7° | 180.0° |
| CAD | CAE | CAL | CAK | 1.8° | 0.1° |
| CAD | CAE | CAL | CAF | 179.2° | 179.9° |
| CAD | CAE | CAF | CAB | 0.9° | 0.1° |
| CAE | CAD | CAI | H8 | 177.8° | 179.9° |
| CAE | CAD | CAC | H9 | 179.7° | 180.0° |
| CAD | CAE | CAF | H12 | 179.1° | 180.0° |
| CAD | CAE | CAL | H13 | 178.2° | 180.0° |
| CAK | CAL | CAE | H13 | 180.0° | 179.8° |
| CAK | CAL | CAE | CAF | 179.1° | 179.8° |
| CAA | CAB | CAF | CAE | 1.0° | 0.1° |
| CAA | CAB | CAF | CAG | 179.4° | 179.9° |
| CAA | CAB | CAG | CAH | 4.3° | 156.7° |
| CAB | CAA | CAC | H9 | 179.5° | 179.9° |
| CAA | CAB | CAF | H12 | 179.0° | 180.0° |
| CAL | CAE | CAF | CAB | 180.0° | 180.0° |
| CAL | CAE | CAF | H12 | 0.0° | 0.1° |
| CAE | CAL | CAK | H14 | 177.6° | 179.8° |
| CAE | CAF | CAB | H12 | 180.0° | 179.9° |
| CAE | CAF | CAB | CAG | 179.6° | 180.0° |
| CAF | CAE | CAL | H13 | 0.9° | 0.1° |
| CAF | CAB | CAG | CAH | 176.3° | 23.4° |
| CAF | CAB | CAA | H10 | 179.2° | 180.0° |
| CAG | CAB | CAA | H10 | 0.3° | 0.1° |
| CAB | CAG | CAH | H11 | 117.2° | 178.1° |
| CAG | CAB | CAF | H12 | 0.4° | 0.1° |
| H1 | CAS | H2 | H3 | 120.0° | 120.0° |
| H4 | CAP | H5 | H6 | 120.0° | 120.0° |
| H9 | CAC | CAA | H10 | 0.5° | 0.1° |
| H13 | CAL | CAK | H14 | 2.4° | 0.1° |
