TQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAI | CAG | doub | 1.31Å | 1.33Å | Aromatic |
| NAI | CAE | sing | 1.33Å | 1.33Å | Aromatic |
| CAG | NAP | sing | 1.35Å | 1.33Å | Aromatic |
| CAC | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | NAK | doub | 1.31Å | 1.33Å | Aromatic |
| NAP | CAM | sing | 1.40Å | 1.33Å | |
| NAP | NAK | sing | 1.40Å | 1.23Å | Aromatic |
| CAB | NAJ | sing | 1.31Å | 1.32Å | Aromatic |
| CAM | CAO | doub | 1.41Å | 1.39Å | Aromatic |
| NAJ | CAN | doub | 1.34Å | 1.34Å | Aromatic |
| CAO | CAN | sing | 1.42Å | 1.39Å | Aromatic |
| CAO | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAN | CAF | sing | 1.41Å | 1.39Å | Aromatic |
| CAH | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAD | doub | 1.36Å | 1.39Å | Aromatic |
| CAL | CAD | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | NAA | sing | 1.40Å | 1.33Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| CAD | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAB | H6 | sing | 1.08Å | 1.08Å | |
| CAC | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | NAI | CAE | 106.3° | 109.8° |
| NAI | CAG | NAP | 106.9° | 108.0° |
| NAI | CAG | H8 | 126.5° | 126.0° |
| NAI | CAE | NAK | 107.6° | 109.0° |
| NAI | CAE | H9 | 126.2° | 125.5° |
| CAG | NAP | CAM | 127.9° | 126.9° |
| CAG | NAP | NAK | 110.3° | 106.3° |
| NAP | CAG | H8 | 126.5° | 126.0° |
| CAB | CAC | CAM | 119.3° | 119.7° |
| CAC | CAB | NAJ | 120.9° | 121.8° |
| CAC | CAB | H6 | 119.6° | 119.1° |
| CAB | CAC | H7 | 120.4° | 120.1° |
| CAC | CAM | NAP | 120.6° | 121.1° |
| CAC | CAM | CAO | 118.8° | 117.9° |
| CAM | CAC | H7 | 120.4° | 120.1° |
| CAE | NAK | NAP | 108.8° | 106.8° |
| NAK | CAE | H9 | 126.2° | 125.5° |
| CAM | NAP | NAK | 121.8° | 126.8° |
| NAP | CAM | CAO | 120.6° | 121.0° |
| CAB | NAJ | CAN | 121.4° | 121.7° |
| NAJ | CAB | H6 | 119.6° | 119.1° |
| CAM | CAO | CAN | 119.3° | 119.0° |
| CAM | CAO | CAH | 120.4° | 121.2° |
| NAJ | CAN | CAO | 120.3° | 119.9° |
| NAJ | CAN | CAF | 119.9° | 120.9° |
| CAN | CAO | CAH | 120.3° | 119.8° |
| CAO | CAN | CAF | 119.8° | 119.3° |
| CAO | CAH | CAL | 119.9° | 119.4° |
| CAO | CAH | H1 | 120.1° | 120.3° |
| CAN | CAF | CAD | 120.0° | 120.0° |
| CAN | CAF | H5 | 120.0° | 120.0° |
| CAH | CAL | CAD | 120.0° | 120.5° |
| CAH | CAL | NAA | 120.0° | 119.7° |
| CAL | CAH | H1 | 120.1° | 120.2° |
| CAF | CAD | CAL | 120.1° | 121.0° |
| CAF | CAD | H4 | 120.0° | 119.5° |
| CAD | CAF | H5 | 120.0° | 120.0° |
| CAD | CAL | NAA | 120.1° | 119.8° |
| CAL | CAD | H4 | 119.9° | 119.5° |
| CAL | NAA | H2 | 109.5° | 120.1° |
| CAL | NAA | H3 | 109.5° | 120.0° |
| H2 | NAA | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAI | CAG | NAP | H8 | 180.0° | 180.0° |
| CAG | NAI | CAE | NAK | 0.1° | 0.3° |
| NAI | CAG | NAP | CAM | 180.0° | 180.0° |
| NAI | CAG | NAP | NAK | 0.0° | 0.2° |
| CAG | NAI | CAE | H9 | 179.9° | 180.0° |
| CAE | NAI | CAG | NAP | 0.0° | 0.0° |
| NAI | CAE | NAK | H9 | 180.0° | 179.7° |
| NAI | CAE | NAK | NAP | 0.0° | 0.5° |
| CAE | NAI | CAG | H8 | 180.0° | 179.9° |
| CAG | NAP | CAM | CAC | 40.3° | 47.3° |
| CAG | NAP | NAK | CAE | 0.0° | 0.4° |
| CAG | NAP | CAM | NAK | 180.0° | 179.7° |
| CAG | NAP | CAM | CAO | 139.7° | 133.1° |
| CAB | CAC | CAM | H7 | 180.0° | 179.7° |
| CAB | CAC | CAM | NAP | 180.0° | 179.9° |
| CAC | CAB | NAJ | H6 | 180.0° | 179.9° |
| CAB | CAC | CAM | CAO | 0.0° | 0.5° |
| CAC | CAB | NAJ | CAN | 0.1° | 0.0° |
| CAC | CAM | NAP | CAO | 180.0° | 179.5° |
| CAC | CAM | NAP | NAK | 139.7° | 133.0° |
| CAM | CAC | CAB | NAJ | 0.1° | 0.3° |
| CAC | CAM | CAO | CAN | 0.0° | 0.4° |
| CAC | CAM | CAO | CAH | 179.9° | 179.8° |
| CAM | CAC | CAB | H6 | 179.9° | 179.8° |
| CAE | NAK | NAP | CAM | 180.0° | 179.8° |
| NAP | CAM | CAO | CAN | 180.0° | 180.0° |
| NAP | CAM | CAO | CAH | 0.1° | 0.2° |
| NAP | CAM | CAC | H7 | 0.0° | 0.2° |
| CAM | NAP | CAG | H8 | 0.0° | 0.0° |
| NAK | NAP | CAM | CAO | 40.3° | 46.6° |
| NAK | NAP | CAG | H8 | 180.0° | 179.8° |
| NAP | NAK | CAE | H9 | 179.9° | 179.8° |
| CAB | NAJ | CAN | CAO | 0.0° | 0.0° |
| CAB | NAJ | CAN | CAF | 179.9° | 179.9° |
| NAJ | CAB | CAC | H7 | 179.9° | 180.0° |
| CAM | CAO | CAN | NAJ | 0.1° | 0.2° |
| CAM | CAO | CAN | CAH | 179.9° | 179.8° |
| CAM | CAO | CAN | CAF | 180.0° | 179.7° |
| CAM | CAO | CAH | CAL | 180.0° | 179.7° |
| CAM | CAO | CAH | H1 | 0.0° | 0.3° |
| CAO | CAM | CAC | H7 | 180.0° | 179.8° |
| NAJ | CAN | CAO | CAF | 179.9° | 179.9° |
| NAJ | CAN | CAO | CAH | 180.0° | 179.9° |
| NAJ | CAN | CAF | CAD | 180.0° | 179.9° |
| NAJ | CAN | CAF | H5 | 0.0° | 0.1° |
| CAN | NAJ | CAB | H6 | 179.9° | 180.0° |
| CAN | CAO | CAH | CAL | 0.1° | 0.0° |
| CAO | CAN | CAF | CAD | 0.1° | 0.0° |
| CAN | CAO | CAH | H1 | 179.9° | 180.0° |
| CAO | CAN | CAF | H5 | 179.9° | 180.0° |
| CAH | CAO | CAN | CAF | 0.2° | 0.1° |
| CAO | CAH | CAL | H1 | 180.0° | 180.0° |
| CAO | CAH | CAL | CAD | 0.0° | 0.0° |
| CAO | CAH | CAL | NAA | 179.9° | 180.0° |
| CAN | CAF | CAD | H5 | 180.0° | 180.0° |
| CAN | CAF | CAD | CAL | 0.0° | 0.0° |
| CAN | CAF | CAD | H4 | 180.0° | 180.0° |
| CAH | CAL | CAD | CAF | 0.0° | 0.0° |
| CAH | CAL | CAD | NAA | 180.0° | 180.0° |
| CAH | CAL | NAA | H2 | 180.0° | 0.0° |
| CAH | CAL | NAA | H3 | 60.0° | 180.0° |
| CAH | CAL | CAD | H4 | 180.0° | 180.0° |
| CAF | CAD | CAL | H4 | 180.0° | 179.9° |
| CAF | CAD | CAL | NAA | 180.0° | 180.0° |
| CAD | CAL | CAH | H1 | 180.0° | 180.0° |
| CAD | CAL | NAA | H2 | 0.0° | 180.0° |
| CAD | CAL | NAA | H3 | 119.9° | 0.0° |
| CAL | CAD | CAF | H5 | 180.0° | 179.9° |
| NAA | CAL | CAH | H1 | 0.1° | 0.0° |
| CAL | NAA | H2 | H3 | 120.0° | 180.0° |
| NAA | CAL | CAD | H4 | 0.0° | 0.0° |
| H4 | CAD | CAF | H5 | 0.0° | 0.0° |
| H6 | CAB | CAC | H7 | 0.1° | 0.1° |
