QP3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAR | CAQ | sing | 1.36Å | 1.36Å | |
| OAO | CAN | doub | 1.22Å | 1.23Å | |
| CAQ | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAS | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAU | OAT | sing | 1.43Å | 1.43Å | |
| OAT | CAL | sing | 1.36Å | 1.37Å | |
| CAN | CAP | sing | 1.48Å | 1.40Å | |
| CAN | CAM | sing | 1.47Å | 1.40Å | |
| CAP | CAC | doub | 1.41Å | 1.40Å | Aromatic |
| CAA | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | doub | 1.40Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAF | sing | 1.41Å | 1.40Å | Aromatic |
| CAC | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAD | sing | 1.48Å | 1.40Å | |
| CAK | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | sing | 1.48Å | 1.40Å | |
| CAF | CAG | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | OAE | doub | 1.22Å | 1.23Å | |
| CAH | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | OAI | sing | 1.36Å | 1.36Å | |
| OAI | CAJ | sing | 1.43Å | 1.43Å | |
| CAU | H1 | sing | 1.09Å | 1.10Å | |
| CAU | H2 | sing | 1.09Å | 1.10Å | |
| CAU | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| OAR | H5 | sing | 0.97Å | 0.95Å | |
| CAS | H6 | sing | 1.08Å | 1.08Å | |
| CAA | H7 | sing | 1.08Å | 1.08Å | |
| CAB | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAR | CAQ | CAS | 121.2° | 120.2° |
| OAR | CAQ | CAP | 117.3° | 120.2° |
| CAQ | OAR | H5 | 109.5° | 114.1° |
| OAO | CAN | CAP | 119.7° | 120.4° |
| OAO | CAN | CAM | 120.5° | 120.3° |
| CAS | CAQ | CAP | 121.5° | 119.7° |
| CAQ | CAS | CAA | 119.4° | 120.4° |
| CAQ | CAS | H6 | 120.3° | 119.8° |
| CAQ | CAP | CAN | 120.7° | 120.6° |
| CAQ | CAP | CAC | 118.9° | 119.7° |
| CAS | CAA | CAB | 119.8° | 120.6° |
| CAA | CAS | H6 | 120.3° | 119.8° |
| CAS | CAA | H7 | 120.1° | 119.7° |
| CAU | OAT | CAL | 117.6° | 117.0° |
| OAT | CAU | H1 | 109.5° | 109.5° |
| OAT | CAU | H2 | 109.5° | 109.5° |
| OAT | CAU | H3 | 109.5° | 109.5° |
| OAT | CAL | CAM | 116.3° | 120.2° |
| OAT | CAL | CAK | 123.2° | 120.1° |
| CAP | CAN | CAM | 119.7° | 119.3° |
| CAN | CAP | CAC | 120.4° | 119.7° |
| CAN | CAM | CAL | 120.9° | 120.5° |
| CAN | CAM | CAF | 119.8° | 119.7° |
| CAP | CAC | CAB | 119.7° | 119.8° |
| CAP | CAC | CAD | 120.0° | 119.6° |
| CAA | CAB | CAC | 120.7° | 119.9° |
| CAB | CAA | H7 | 120.1° | 119.7° |
| CAA | CAB | H8 | 119.7° | 120.0° |
| CAM | CAL | CAK | 120.4° | 119.7° |
| CAL | CAM | CAF | 119.2° | 119.7° |
| CAL | CAK | CAH | 120.4° | 120.4° |
| CAL | CAK | H4 | 119.8° | 119.8° |
| CAM | CAF | CAD | 120.3° | 119.6° |
| CAM | CAF | CAG | 119.9° | 119.9° |
| CAB | CAC | CAD | 120.3° | 120.6° |
| CAC | CAB | H8 | 119.7° | 120.0° |
| CAC | CAD | CAF | 119.7° | 119.1° |
| CAC | CAD | OAE | 120.0° | 120.4° |
| CAK | CAH | CAG | 119.8° | 120.4° |
| CAK | CAH | OAI | 116.5° | 119.8° |
| CAH | CAK | H4 | 119.8° | 119.8° |
| CAD | CAF | CAG | 119.8° | 120.5° |
| CAF | CAD | OAE | 120.3° | 120.4° |
| CAF | CAG | CAH | 120.3° | 119.9° |
| CAF | CAG | H9 | 119.9° | 120.1° |
| CAG | CAH | OAI | 123.7° | 119.8° |
| CAH | CAG | H9 | 119.8° | 120.0° |
| CAH | OAI | CAJ | 119.6° | 117.0° |
| OAI | CAJ | H10 | 109.5° | 109.5° |
| OAI | CAJ | H11 | 109.5° | 109.5° |
| OAI | CAJ | H12 | 109.5° | 109.5° |
| H1 | CAU | H2 | 109.4° | 109.4° |
| H1 | CAU | H3 | 109.5° | 109.5° |
| H2 | CAU | H3 | 109.5° | 109.5° |
| H10 | CAJ | H11 | 109.4° | 109.5° |
| H10 | CAJ | H12 | 109.5° | 109.4° |
| H11 | CAJ | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAR | CAQ | CAS | CAP | 180.0° | 179.9° |
| OAR | CAQ | CAS | CAA | 179.9° | 180.0° |
| OAR | CAQ | CAP | CAN | 0.1° | 0.0° |
| OAR | CAQ | CAP | CAC | 180.0° | 179.9° |
| OAR | CAQ | CAS | H6 | 0.1° | 0.0° |
| OAO | CAN | CAP | CAQ | 0.1° | 13.9° |
| OAO | CAN | CAP | CAM | 180.0° | 180.0° |
| OAO | CAN | CAP | CAC | 180.0° | 166.2° |
| OAO | CAN | CAM | CAL | 0.1° | 13.7° |
| OAO | CAN | CAM | CAF | 179.8° | 166.3° |
| CAQ | CAS | CAA | H6 | 180.0° | 180.0° |
| CAS | CAQ | CAP | CAN | 180.0° | 180.0° |
| CAS | CAQ | CAP | CAC | 0.0° | 0.0° |
| CAQ | CAS | CAA | CAB | 0.1° | 0.0° |
| CAS | CAQ | OAR | H5 | 180.0° | 90.0° |
| CAQ | CAS | CAA | H7 | 179.9° | 179.9° |
| CAP | CAQ | CAS | CAA | 0.1° | 0.1° |
| CAQ | CAP | CAN | CAC | 179.9° | 180.0° |
| CAQ | CAP | CAN | CAM | 179.9° | 166.1° |
| CAQ | CAP | CAC | CAB | 0.0° | 0.1° |
| CAQ | CAP | CAC | CAD | 180.0° | 179.9° |
| CAP | CAQ | OAR | H5 | 0.0° | 90.0° |
| CAP | CAQ | CAS | H6 | 179.9° | 180.0° |
| CAS | CAA | CAB | H7 | 180.0° | 180.0° |
| CAS | CAA | CAB | CAC | 0.0° | 0.1° |
| CAS | CAA | CAB | H8 | 179.9° | 180.0° |
| CAU | OAT | CAL | CAM | 163.1° | 180.0° |
| CAU | OAT | CAL | CAK | 17.5° | 0.3° |
| OAT | CAU | H1 | H2 | 120.0° | 120.0° |
| OAT | CAU | H1 | H3 | 120.0° | 120.0° |
| OAT | CAU | H2 | H3 | 120.0° | 120.0° |
| OAT | CAL | CAM | CAN | 0.3° | 0.0° |
| OAT | CAL | CAM | CAK | 179.4° | 179.7° |
| OAT | CAL | CAM | CAF | 179.5° | 180.0° |
| OAT | CAL | CAK | CAH | 179.9° | 179.9° |
| CAL | OAT | CAU | H1 | 180.0° | 60.0° |
| CAL | OAT | CAU | H2 | 60.0° | 59.9° |
| CAL | OAT | CAU | H3 | 60.0° | 180.0° |
| OAT | CAL | CAK | H4 | 0.1° | 0.0° |
| CAP | CAN | CAM | CAL | 180.0° | 166.3° |
| CAP | CAN | CAM | CAF | 0.2° | 13.7° |
| CAN | CAP | CAC | CAB | 179.9° | 179.9° |
| CAN | CAP | CAC | CAD | 0.1° | 0.1° |
| CAM | CAN | CAP | CAC | 0.0° | 13.8° |
| CAN | CAM | CAL | CAF | 179.9° | 180.0° |
| CAN | CAM | CAL | CAK | 179.8° | 179.7° |
| CAN | CAM | CAF | CAD | 0.3° | 0.1° |
| CAN | CAM | CAF | CAG | 179.9° | 180.0° |
| CAP | CAC | CAB | CAA | 0.0° | 0.2° |
| CAP | CAC | CAB | CAD | 180.0° | 180.0° |
| CAP | CAC | CAD | CAF | 0.1° | 13.7° |
| CAP | CAC | CAD | OAE | 179.8° | 166.3° |
| CAP | CAC | CAB | H8 | 180.0° | 179.9° |
| CAA | CAB | CAC | H8 | 180.0° | 179.9° |
| CAA | CAB | CAC | CAD | 180.0° | 179.8° |
| CAB | CAA | CAS | H6 | 179.9° | 180.0° |
| CAM | CAL | CAK | CAH | 0.6° | 0.3° |
| CAL | CAM | CAF | CAD | 179.9° | 179.9° |
| CAL | CAM | CAF | CAG | 0.1° | 0.1° |
| CAM | CAL | CAK | H4 | 179.4° | 179.7° |
| CAK | CAL | CAM | CAF | 0.1° | 0.3° |
| CAL | CAK | CAH | H4 | 180.0° | 180.0° |
| CAL | CAK | CAH | CAG | 0.8° | 0.0° |
| CAL | CAK | CAH | OAI | 179.5° | 180.0° |
| CAM | CAF | CAD | CAC | 0.2° | 13.8° |
| CAM | CAF | CAD | CAG | 179.8° | 180.0° |
| CAM | CAF | CAD | OAE | 179.6° | 166.2° |
| CAM | CAF | CAG | CAH | 0.2° | 0.2° |
| CAM | CAF | CAG | H9 | 179.8° | 180.0° |
| CAB | CAC | CAD | CAF | 180.0° | 166.3° |
| CAB | CAC | CAD | OAE | 0.2° | 13.7° |
| CAC | CAB | CAA | H7 | 180.0° | 180.0° |
| CAC | CAD | CAF | OAE | 179.8° | 180.0° |
| CAC | CAD | CAF | CAG | 180.0° | 166.2° |
| CAD | CAC | CAB | H8 | 0.0° | 0.1° |
| CAK | CAH | CAG | CAF | 0.6° | 0.3° |
| CAK | CAH | CAG | OAI | 178.5° | 180.0° |
| CAK | CAH | OAI | CAJ | 143.1° | 0.0° |
| CAK | CAH | CAG | H9 | 179.4° | 180.0° |
| CAD | CAF | CAG | CAH | 179.6° | 179.8° |
| CAD | CAF | CAG | H9 | 0.4° | 0.1° |
| CAG | CAF | CAD | OAE | 0.2° | 13.7° |
| CAF | CAG | CAH | H9 | 180.0° | 179.7° |
| CAF | CAG | CAH | OAI | 179.2° | 179.8° |
| CAG | CAH | OAI | CAJ | 38.3° | 180.0° |
| CAG | CAH | CAK | H4 | 179.2° | 180.0° |
| OAI | CAH | CAK | H4 | 0.6° | 0.1° |
| OAI | CAH | CAG | H9 | 0.8° | 0.0° |
| CAH | OAI | CAJ | H10 | 180.0° | 60.0° |
| CAH | OAI | CAJ | H11 | 60.0° | 60.0° |
| CAH | OAI | CAJ | H12 | 60.0° | 180.0° |
| OAI | CAJ | H10 | H11 | 120.0° | 120.0° |
| OAI | CAJ | H10 | H12 | 120.0° | 120.0° |
| OAI | CAJ | H11 | H12 | 120.0° | 120.1° |
| H1 | CAU | H2 | H3 | 120.0° | 120.0° |
| H6 | CAS | CAA | H7 | 0.1° | 0.0° |
| H7 | CAA | CAB | H8 | 0.1° | 0.0° |
| H10 | CAJ | H11 | H12 | 120.0° | 119.9° |
