TQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAD | sing | 1.41Å | 1.34Å | Aromatic |
| CAC | CAB | doub | 1.34Å | 1.33Å | Aromatic |
| CAA | CAB | sing | 1.51Å | 1.51Å | |
| CAD | CAE | doub | 1.35Å | 1.33Å | Aromatic |
| CAB | OAF | sing | 1.34Å | 1.38Å | Aromatic |
| CAE | OAF | sing | 1.34Å | 1.28Å | Aromatic |
| CAE | CAG | sing | 1.51Å | 1.48Å | |
| CAG | NAH | sing | 1.47Å | 1.45Å | |
| NAH | CAI | sing | 1.39Å | 1.32Å | |
| NAJ | CAI | sing | 1.37Å | 1.33Å | Aromatic |
| NAJ | CAK | sing | 1.38Å | 1.34Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.36Å | Aromatic |
| CAO | CAN | doub | 1.35Å | 1.34Å | Aromatic |
| CAI | NAM | doub | 1.31Å | 1.33Å | Aromatic |
| CAP | CAQ | doub | 1.34Å | 1.34Å | Aromatic |
| CAK | CAN | sing | 1.47Å | 1.34Å | |
| CAK | NAL | doub | 1.31Å | 1.33Å | Aromatic |
| CAN | SAR | sing | 1.76Å | 1.64Å | Aromatic |
| CAQ | SAR | sing | 1.76Å | 1.69Å | Aromatic |
| NAM | NAL | sing | 1.29Å | 1.34Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| NAH | H8 | sing | 0.97Å | 1.00Å | |
| NAJ | H9 | sing | 0.97Å | 1.00Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å | |
| CAO | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAC | CAB | 104.9° | 106.9° |
| CAC | CAD | CAE | 107.6° | 106.8° |
| CAD | CAC | H4 | 127.6° | 126.6° |
| CAC | CAD | H5 | 126.2° | 126.6° |
| CAC | CAB | CAA | 125.7° | 125.8° |
| CAC | CAB | OAF | 111.2° | 108.4° |
| CAB | CAC | H4 | 127.5° | 126.5° |
| CAA | CAB | OAF | 123.1° | 125.8° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.5° | 109.5° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAD | CAE | OAF | 113.1° | 108.4° |
| CAD | CAE | CAG | 125.0° | 125.8° |
| CAE | CAD | H5 | 126.2° | 126.6° |
| CAB | OAF | CAE | 103.2° | 109.4° |
| OAF | CAE | CAG | 121.8° | 125.8° |
| CAE | CAG | NAH | 107.1° | 109.4° |
| CAE | CAG | H6 | 110.0° | 109.5° |
| CAE | CAG | H7 | 110.0° | 109.4° |
| CAG | NAH | CAI | 121.1° | 120.0° |
| NAH | CAG | H6 | 110.1° | 109.5° |
| NAH | CAG | H7 | 110.1° | 109.4° |
| CAG | NAH | H8 | 106.5° | 120.0° |
| NAH | CAI | NAJ | 127.1° | 126.3° |
| NAH | CAI | NAM | 122.5° | 126.4° |
| CAI | NAH | H8 | 106.5° | 120.0° |
| CAI | NAJ | CAK | 105.8° | 105.6° |
| NAJ | CAI | NAM | 110.4° | 107.3° |
| CAI | NAJ | H9 | 127.1° | 127.2° |
| NAJ | CAK | CAN | 126.1° | 126.5° |
| NAJ | CAK | NAL | 109.2° | 107.0° |
| CAK | NAJ | H9 | 127.1° | 127.2° |
| CAP | CAO | CAN | 113.9° | 114.7° |
| CAO | CAP | CAQ | 114.6° | 115.1° |
| CAO | CAP | H11 | 122.7° | 122.5° |
| CAP | CAO | H12 | 123.0° | 122.7° |
| CAO | CAN | CAK | 124.9° | 125.3° |
| CAO | CAN | SAR | 109.1° | 109.4° |
| CAN | CAO | H12 | 123.0° | 122.7° |
| CAI | NAM | NAL | 106.6° | 110.1° |
| CAP | CAQ | SAR | 107.0° | 109.7° |
| CAP | CAQ | H10 | 126.5° | 125.2° |
| CAQ | CAP | H11 | 122.7° | 122.4° |
| CAN | CAK | NAL | 124.8° | 126.5° |
| CAK | CAN | SAR | 126.0° | 125.3° |
| CAK | NAL | NAM | 108.0° | 110.0° |
| CAN | SAR | CAQ | 95.2° | 91.1° |
| SAR | CAQ | H10 | 126.5° | 125.1° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H6 | CAG | H7 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAC | CAB | H4 | 180.0° | 179.9° |
| CAD | CAC | CAB | CAA | 178.6° | 180.0° |
| CAC | CAD | CAE | H5 | 180.0° | 179.9° |
| CAD | CAC | CAB | OAF | 0.4° | 0.2° |
| CAC | CAD | CAE | OAF | 1.0° | 0.0° |
| CAC | CAD | CAE | CAG | 179.0° | 180.0° |
| CAC | CAB | CAA | OAF | 178.9° | 179.7° |
| CAB | CAC | CAD | CAE | 0.3° | 0.1° |
| CAC | CAB | OAF | CAE | 1.0° | 0.3° |
| CAC | CAB | CAA | H1 | 178.9° | 179.7° |
| CAC | CAB | CAA | H2 | 58.9° | 60.3° |
| CAC | CAB | CAA | H3 | 61.1° | 59.7° |
| CAB | CAC | CAD | H5 | 179.7° | 180.0° |
| CAA | CAB | OAF | CAE | 178.1° | 180.0° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAB | CAC | H4 | 1.4° | 0.1° |
| CAD | CAE | OAF | CAB | 1.2° | 0.2° |
| CAD | CAE | OAF | CAG | 178.1° | 180.0° |
| CAD | CAE | CAG | NAH | 107.9° | 90.0° |
| CAE | CAD | CAC | H4 | 179.7° | 179.9° |
| CAD | CAE | CAG | H6 | 11.7° | 150.0° |
| CAD | CAE | CAG | H7 | 132.4° | 29.9° |
| CAB | OAF | CAE | CAG | 179.3° | 179.8° |
| OAF | CAB | CAA | H1 | 0.0° | 0.0° |
| OAF | CAB | CAA | H2 | 120.0° | 120.0° |
| OAF | CAB | CAA | H3 | 120.0° | 120.0° |
| OAF | CAB | CAC | H4 | 179.6° | 179.8° |
| OAF | CAE | CAG | NAH | 69.9° | 90.0° |
| OAF | CAE | CAD | H5 | 179.0° | 179.9° |
| OAF | CAE | CAG | H6 | 170.4° | 30.0° |
| OAF | CAE | CAG | H7 | 49.7° | 150.1° |
| CAE | CAG | NAH | H6 | 119.6° | 120.0° |
| CAE | CAG | NAH | H7 | 119.6° | 119.9° |
| CAE | CAG | NAH | CAI | 147.2° | 180.0° |
| CAG | CAE | CAD | H5 | 0.9° | 0.1° |
| CAE | CAG | H6 | H7 | 121.1° | 120.0° |
| CAE | CAG | NAH | H8 | 91.2° | 0.0° |
| CAG | NAH | CAI | H8 | 121.6° | 180.0° |
| CAG | NAH | CAI | NAJ | 55.7° | 0.3° |
| CAG | NAH | CAI | NAM | 124.6° | 180.0° |
| NAH | CAG | H6 | H7 | 121.1° | 120.0° |
| NAH | CAI | NAJ | NAM | 179.7° | 179.7° |
| NAH | CAI | NAJ | CAK | 179.6° | 180.0° |
| NAH | CAI | NAM | NAL | 179.7° | 180.0° |
| CAI | NAH | CAG | H6 | 27.6° | 60.0° |
| CAI | NAH | CAG | H7 | 93.2° | 60.1° |
| NAH | CAI | NAJ | H9 | 0.4° | 0.0° |
| CAI | NAJ | CAK | H9 | 180.0° | 179.9° |
| CAI | NAJ | CAK | CAN | 179.2° | 180.0° |
| CAI | NAJ | CAK | NAL | 1.1° | 0.1° |
| NAJ | CAI | NAM | NAL | 0.0° | 0.3° |
| NAJ | CAI | NAH | H8 | 177.3° | 179.7° |
| NAJ | CAK | CAN | CAO | 49.6° | 179.7° |
| CAK | NAJ | CAI | NAM | 0.7° | 0.2° |
| NAJ | CAK | CAN | NAL | 179.7° | 179.9° |
| NAJ | CAK | CAN | SAR | 129.3° | 0.1° |
| NAJ | CAK | NAL | NAM | 1.1° | 0.0° |
| CAP | CAO | CAN | H12 | 180.0° | 179.6° |
| CAO | CAP | CAQ | H11 | 180.0° | 179.9° |
| CAP | CAO | CAN | CAK | 178.1° | 179.9° |
| CAP | CAO | CAN | SAR | 0.9° | 0.4° |
| CAO | CAP | CAQ | SAR | 0.6° | 0.2° |
| CAO | CAP | CAQ | H10 | 179.4° | 179.8° |
| CAN | CAO | CAP | CAQ | 1.0° | 0.4° |
| CAO | CAN | CAK | SAR | 178.9° | 179.7° |
| CAO | CAN | CAK | NAL | 130.6° | 0.1° |
| CAO | CAN | SAR | CAQ | 0.5° | 0.2° |
| CAN | CAO | CAP | H11 | 179.0° | 179.7° |
| CAI | NAM | NAL | CAK | 0.7° | 0.2° |
| NAM | CAI | NAH | H8 | 3.0° | 0.0° |
| NAM | CAI | NAJ | H9 | 179.4° | 179.7° |
| CAP | CAQ | SAR | CAN | 0.0° | 0.0° |
| CAP | CAQ | SAR | H10 | 180.0° | 180.0° |
| CAQ | CAP | CAO | H12 | 179.0° | 180.0° |
| CAK | CAN | SAR | CAQ | 178.5° | 179.9° |
| CAN | CAK | NAL | NAM | 179.2° | 179.9° |
| CAN | CAK | NAJ | H9 | 0.8° | 0.1° |
| CAK | CAN | CAO | H12 | 1.8° | 0.3° |
| NAL | CAK | CAN | SAR | 50.4° | 179.8° |
| NAL | CAK | NAJ | H9 | 178.9° | 179.8° |
| CAN | SAR | CAQ | H10 | 180.0° | 180.0° |
| SAR | CAN | CAO | H12 | 179.1° | 180.0° |
| SAR | CAQ | CAP | H11 | 179.5° | 179.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | CAD | H5 | 0.3° | 0.1° |
| H6 | CAG | NAH | H8 | 149.2° | 120.0° |
| H7 | CAG | NAH | H8 | 28.4° | 119.9° |
| H10 | CAQ | CAP | H11 | 0.6° | 0.1° |
| H11 | CAP | CAO | H12 | 1.0° | 0.2° |
