TZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | sing | 1.40Å | 1.37Å | Aromatic |
| CAF | CAG | doub | 1.35Å | 1.33Å | Aromatic |
| CAE | CAD | doub | 1.37Å | 1.35Å | Aromatic |
| CAG | CAI | sing | 1.51Å | 1.47Å | |
| CAG | OAH | sing | 1.34Å | 1.28Å | Aromatic |
| CAI | OAJ | sing | 1.43Å | 1.41Å | |
| CAD | OAH | sing | 1.35Å | 1.39Å | Aromatic |
| CAD | CAB | sing | 1.46Å | 1.37Å | |
| OAA | CAB | doub | 1.22Å | 1.26Å | |
| CAB | OAC | sing | 1.35Å | 1.26Å | |
| OAJ | CAK | sing | 1.36Å | 1.32Å | |
| CAK | CAP | doub | 1.39Å | 1.37Å | Aromatic |
| CAK | CAL | sing | 1.39Å | 1.38Å | Aromatic |
| CAP | CAO | sing | 1.38Å | 1.38Å | Aromatic |
| CLAQ | CAO | sing | 1.74Å | 1.76Å | |
| CAL | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | FAR | sing | 1.35Å | 1.21Å | |
| OAC | H1 | sing | 0.97Å | 0.95Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAF | CAG | 107.4° | 107.1° |
| CAF | CAE | CAD | 107.0° | 106.7° |
| CAF | CAE | H2 | 126.5° | 126.7° |
| CAE | CAF | H3 | 126.3° | 126.4° |
| CAF | CAG | CAI | 129.4° | 125.6° |
| CAF | CAG | OAH | 110.8° | 108.8° |
| CAG | CAF | H3 | 126.3° | 126.5° |
| CAE | CAD | OAH | 106.5° | 108.0° |
| CAE | CAD | CAB | 133.8° | 126.0° |
| CAD | CAE | H2 | 126.5° | 126.6° |
| CAI | CAG | OAH | 119.7° | 125.6° |
| CAG | CAI | OAJ | 106.4° | 109.5° |
| CAG | CAI | H4 | 110.2° | 109.5° |
| CAG | CAI | H5 | 110.2° | 109.5° |
| CAG | OAH | CAD | 108.3° | 109.3° |
| CAI | OAJ | CAK | 118.4° | 117.0° |
| OAJ | CAI | H4 | 110.2° | 109.5° |
| OAJ | CAI | H5 | 110.2° | 109.4° |
| OAH | CAD | CAB | 119.7° | 126.0° |
| CAD | CAB | OAA | 123.9° | 120.0° |
| CAD | CAB | OAC | 118.1° | 120.0° |
| OAA | CAB | OAC | 117.6° | 120.0° |
| CAB | OAC | H1 | 109.5° | 117.0° |
| OAJ | CAK | CAP | 121.3° | 120.0° |
| OAJ | CAK | CAL | 116.6° | 120.0° |
| CAP | CAK | CAL | 122.0° | 120.0° |
| CAK | CAP | CAO | 118.2° | 119.9° |
| CAK | CAP | H6 | 120.9° | 120.0° |
| CAK | CAL | CAM | 120.5° | 120.0° |
| CAK | CAL | H8 | 119.8° | 120.0° |
| CAP | CAO | CLAQ | 117.0° | 120.0° |
| CAP | CAO | CAN | 120.3° | 120.0° |
| CAO | CAP | H6 | 120.9° | 120.0° |
| CLAQ | CAO | CAN | 122.7° | 120.0° |
| CAL | CAM | CAN | 117.5° | 120.0° |
| CAL | CAM | H7 | 121.2° | 120.0° |
| CAM | CAL | H8 | 119.7° | 120.0° |
| CAO | CAN | CAM | 121.5° | 120.0° |
| CAO | CAN | FAR | 121.0° | 120.0° |
| CAM | CAN | FAR | 117.5° | 120.0° |
| CAN | CAM | H7 | 121.2° | 120.0° |
| H4 | CAI | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAF | CAG | H3 | 180.0° | 179.8° |
| CAF | CAE | CAD | H2 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAI | 179.8° | 180.0° |
| CAE | CAF | CAG | OAH | 2.4° | 0.4° |
| CAF | CAE | CAD | OAH | 0.6° | 0.0° |
| CAF | CAE | CAD | CAB | 179.7° | 179.8° |
| CAG | CAF | CAE | CAD | 1.8° | 0.2° |
| CAF | CAG | CAI | OAH | 177.2° | 179.6° |
| CAF | CAG | CAI | OAJ | 91.4° | 90.0° |
| CAF | CAG | OAH | CAD | 2.0° | 0.4° |
| CAG | CAF | CAE | H2 | 178.2° | 179.7° |
| CAF | CAG | CAI | H4 | 149.1° | 150.0° |
| CAF | CAG | CAI | H5 | 28.1° | 30.0° |
| CAE | CAD | OAH | CAG | 0.8° | 0.2° |
| CAE | CAD | OAH | CAB | 179.3° | 179.8° |
| CAE | CAD | CAB | OAA | 15.7° | 0.2° |
| CAE | CAD | CAB | OAC | 172.5° | 179.4° |
| CAD | CAE | CAF | H3 | 178.3° | 180.0° |
| CAG | CAI | OAJ | H4 | 119.5° | 120.0° |
| CAG | CAI | OAJ | H5 | 119.5° | 120.0° |
| CAI | CAG | OAH | CAD | 179.6° | 180.0° |
| CAG | CAI | OAJ | CAK | 163.3° | 180.0° |
| CAI | CAG | CAF | H3 | 0.3° | 0.2° |
| CAG | CAI | H4 | H5 | 121.4° | 120.0° |
| OAH | CAG | CAI | OAJ | 85.8° | 90.4° |
| CAG | OAH | CAD | CAB | 178.5° | 180.0° |
| OAH | CAG | CAF | H3 | 177.7° | 179.9° |
| OAH | CAG | CAI | H4 | 33.7° | 29.6° |
| OAH | CAG | CAI | H5 | 154.7° | 149.6° |
| CAI | OAJ | CAK | CAP | 33.8° | 180.0° |
| CAI | OAJ | CAK | CAL | 148.4° | 0.3° |
| OAJ | CAI | H4 | H5 | 121.4° | 120.0° |
| OAH | CAD | CAB | OAA | 163.3° | 180.0° |
| OAH | CAD | CAB | OAC | 8.4° | 0.4° |
| OAH | CAD | CAE | H2 | 179.4° | 179.9° |
| CAD | CAB | OAA | OAC | 171.8° | 179.6° |
| CAD | CAB | OAC | H1 | 172.3° | 179.7° |
| CAB | CAD | CAE | H2 | 0.3° | 0.3° |
| OAA | CAB | OAC | H1 | 0.0° | 0.1° |
| OAJ | CAK | CAP | CAL | 177.7° | 179.7° |
| OAJ | CAK | CAP | CAO | 178.5° | 180.0° |
| OAJ | CAK | CAL | CAM | 179.3° | 179.8° |
| CAK | OAJ | CAI | H4 | 77.2° | 60.0° |
| CAK | OAJ | CAI | H5 | 43.7° | 60.0° |
| OAJ | CAK | CAP | H6 | 1.5° | 0.0° |
| OAJ | CAK | CAL | H8 | 0.7° | 0.0° |
| CAK | CAP | CAO | H6 | 180.0° | 180.0° |
| CAK | CAP | CAO | CLAQ | 179.1° | 180.0° |
| CAP | CAK | CAL | CAM | 1.5° | 0.5° |
| CAK | CAP | CAO | CAN | 0.1° | 0.0° |
| CAP | CAK | CAL | H8 | 178.5° | 179.7° |
| CAL | CAK | CAP | CAO | 0.9° | 0.3° |
| CAK | CAL | CAM | H8 | 180.0° | 179.8° |
| CAK | CAL | CAM | CAN | 1.1° | 0.4° |
| CAL | CAK | CAP | H6 | 179.1° | 179.7° |
| CAK | CAL | CAM | H7 | 178.9° | 179.7° |
| CAP | CAO | CLAQ | CAN | 178.9° | 180.0° |
| CAP | CAO | CAN | CAM | 0.6° | 0.1° |
| CAP | CAO | CAN | FAR | 179.4° | 180.0° |
| CLAQ | CAO | CAN | CAM | 179.5° | 179.9° |
| CLAQ | CAO | CAN | FAR | 0.5° | 0.0° |
| CLAQ | CAO | CAP | H6 | 0.9° | 0.0° |
| CAL | CAM | CAN | CAO | 0.1° | 0.1° |
| CAL | CAM | CAN | H7 | 180.0° | 179.9° |
| CAL | CAM | CAN | FAR | 180.0° | 179.8° |
| CAO | CAN | CAM | FAR | 180.0° | 179.9° |
| CAN | CAO | CAP | H6 | 179.9° | 180.0° |
| CAO | CAN | CAM | H7 | 179.9° | 180.0° |
| CAN | CAM | CAL | H8 | 178.9° | 179.8° |
| FAR | CAN | CAM | H7 | 0.1° | 0.1° |
| H2 | CAE | CAF | H3 | 1.7° | 0.1° |
| H7 | CAM | CAL | H8 | 1.1° | 0.1° |
