QMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLJ | CAE | sing | 1.74Å | 1.76Å | |
| CAE | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.36Å | Aromatic |
| CAC | BRU | sing | 1.89Å | 1.89Å | |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAA | doub | 1.38Å | 1.40Å | Aromatic |
| CAA | CLI | sing | 1.74Å | 1.74Å | |
| CAA | CAF | sing | 1.38Å | 1.44Å | Aromatic |
| CAF | SAG | sing | 1.76Å | 1.68Å | |
| SAG | OAH | doub | 1.42Å | 1.43Å | |
| SAG | OAT | doub | 1.42Å | 1.45Å | |
| SAG | NAK | sing | 1.66Å | 1.63Å | |
| NAK | CAL | sing | 1.41Å | 1.39Å | |
| CAL | CAP | doub | 1.36Å | 1.44Å | Aromatic |
| CAL | CAM | sing | 1.40Å | 1.37Å | Aromatic |
| CAP | CAR | sing | 1.51Å | 1.51Å | |
| CAP | NAO | sing | 1.36Å | 1.34Å | Aromatic |
| NAO | CAQ | sing | 1.46Å | 1.49Å | |
| NAO | NAN | sing | 1.40Å | 1.37Å | Aromatic |
| NAN | CAM | doub | 1.31Å | 1.36Å | Aromatic |
| CAM | CAS | sing | 1.51Å | 1.51Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| NAK | HAK | sing | 0.97Å | 1.00Å | |
| CAR | HAR1 | sing | 1.09Å | 1.10Å | |
| CAR | HAR2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR3 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ3 | sing | 1.09Å | 1.10Å | |
| CAS | HAS1 | sing | 1.09Å | 1.10Å | |
| CAS | HAS2 | sing | 1.09Å | 1.10Å | |
| CAS | HAS3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLJ | CAE | CAD | 111.3° | 120.0° |
| CLJ | CAE | CAF | 121.4° | 120.0° |
| CAD | CAE | CAF | 127.3° | 120.0° |
| CAE | CAD | CAC | 115.5° | 120.0° |
| CAE | CAD | HAD | 122.2° | 120.0° |
| CAE | CAF | CAA | 111.6° | 120.0° |
| CAE | CAF | SAG | 122.0° | 120.0° |
| CAD | CAC | BRU | 115.4° | 120.0° |
| CAD | CAC | CAB | 124.5° | 120.0° |
| CAC | CAD | HAD | 122.3° | 120.0° |
| BRU | CAC | CAB | 120.0° | 120.0° |
| CAC | CAB | CAA | 116.9° | 119.9° |
| CAC | CAB | HAB | 121.5° | 120.0° |
| CAB | CAA | CLI | 113.0° | 120.0° |
| CAB | CAA | CAF | 123.7° | 120.0° |
| CAA | CAB | HAB | 121.5° | 120.0° |
| CLI | CAA | CAF | 123.2° | 120.0° |
| CAA | CAF | SAG | 125.8° | 120.0° |
| CAF | SAG | OAH | 108.9° | 106.4° |
| CAF | SAG | OAT | 111.5° | 106.4° |
| CAF | SAG | NAK | 105.5° | 107.2° |
| OAH | SAG | OAT | 112.8° | 123.1° |
| OAH | SAG | NAK | 112.0° | 106.4° |
| OAT | SAG | NAK | 105.9° | 106.4° |
| SAG | NAK | CAL | 122.2° | 120.0° |
| SAG | NAK | HAK | 106.2° | 120.0° |
| NAK | CAL | CAP | 122.6° | 126.0° |
| NAK | CAL | CAM | 126.5° | 126.1° |
| CAL | NAK | HAK | 106.2° | 120.0° |
| CAP | CAL | CAM | 110.8° | 107.9° |
| CAL | CAP | CAR | 133.0° | 126.2° |
| CAL | CAP | NAO | 102.1° | 107.6° |
| CAL | CAM | NAN | 106.4° | 108.3° |
| CAL | CAM | CAS | 134.2° | 125.8° |
| CAR | CAP | NAO | 124.9° | 126.2° |
| CAP | CAR | HAR1 | 109.5° | 109.5° |
| CAP | CAR | HAR2 | 109.5° | 109.5° |
| CAP | CAR | HAR3 | 109.5° | 109.5° |
| CAP | NAO | CAQ | 127.0° | 126.1° |
| CAP | NAO | NAN | 112.9° | 107.8° |
| CAQ | NAO | NAN | 120.1° | 126.1° |
| NAO | CAQ | HAQ1 | 109.5° | 109.5° |
| NAO | CAQ | HAQ2 | 109.5° | 109.5° |
| NAO | CAQ | HAQ3 | 109.5° | 109.5° |
| NAO | NAN | CAM | 107.8° | 108.4° |
| NAN | CAM | CAS | 119.4° | 125.9° |
| CAM | CAS | HAS1 | 109.5° | 109.5° |
| CAM | CAS | HAS2 | 109.5° | 109.5° |
| CAM | CAS | HAS3 | 109.4° | 109.5° |
| HAR1 | CAR | HAR2 | 109.5° | 109.5° |
| HAR1 | CAR | HAR3 | 109.4° | 109.5° |
| HAR2 | CAR | HAR3 | 109.5° | 109.4° |
| HAQ1 | CAQ | HAQ2 | 109.5° | 109.4° |
| HAQ1 | CAQ | HAQ3 | 109.5° | 109.4° |
| HAQ2 | CAQ | HAQ3 | 109.5° | 109.5° |
| HAS1 | CAS | HAS2 | 109.4° | 109.4° |
| HAS1 | CAS | HAS3 | 109.5° | 109.5° |
| HAS2 | CAS | HAS3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLJ | CAE | CAD | CAF | 179.5° | 179.7° |
| CLJ | CAE | CAD | CAC | 174.1° | 180.0° |
| CLJ | CAE | CAF | CAA | 171.8° | 179.7° |
| CLJ | CAE | CAF | SAG | 0.1° | 0.0° |
| CLJ | CAE | CAD | HAD | 6.0° | 0.1° |
| CAE | CAD | CAC | HAD | 180.0° | 179.9° |
| CAE | CAD | CAC | BRU | 178.2° | 180.0° |
| CAE | CAD | CAC | CAB | 2.1° | 0.1° |
| CAD | CAE | CAF | CAA | 7.7° | 0.5° |
| CAD | CAE | CAF | SAG | 179.6° | 179.7° |
| CAF | CAE | CAD | CAC | 5.5° | 0.3° |
| CAE | CAF | CAA | CAB | 7.1° | 0.5° |
| CAE | CAF | CAA | CLI | 176.7° | 179.8° |
| CAE | CAF | CAA | SAG | 171.5° | 179.8° |
| CAE | CAF | SAG | OAH | 169.9° | 163.0° |
| CAE | CAF | SAG | OAT | 44.8° | 30.1° |
| CAE | CAF | SAG | NAK | 69.6° | 83.5° |
| CAF | CAE | CAD | HAD | 174.5° | 179.8° |
| CAD | CAC | BRU | CAB | 176.3° | 180.0° |
| CAD | CAC | CAB | CAA | 1.9° | 0.1° |
| CAD | CAC | CAB | HAB | 178.1° | 180.0° |
| BRU | CAC | CAB | CAA | 177.9° | 180.0° |
| BRU | CAC | CAD | HAD | 1.7° | 0.1° |
| BRU | CAC | CAB | HAB | 2.1° | 0.0° |
| CAC | CAB | CAA | HAB | 180.0° | 179.9° |
| CAC | CAB | CAA | CLI | 178.7° | 180.0° |
| CAC | CAB | CAA | CAF | 4.7° | 0.3° |
| CAB | CAC | CAD | HAD | 177.8° | 179.9° |
| CAB | CAA | CLI | CAF | 176.6° | 179.7° |
| CAB | CAA | CAF | SAG | 178.6° | 179.7° |
| CLI | CAA | CAF | SAG | 5.1° | 0.0° |
| CLI | CAA | CAB | HAB | 1.3° | 0.0° |
| CAA | CAF | SAG | OAH | 19.4° | 17.3° |
| CAA | CAF | SAG | OAT | 144.5° | 150.2° |
| CAA | CAF | SAG | NAK | 101.1° | 96.3° |
| CAF | CAA | CAB | HAB | 175.3° | 179.8° |
| CAF | SAG | OAH | OAT | 124.3° | 122.9° |
| CAF | SAG | OAH | NAK | 116.3° | 114.1° |
| CAF | SAG | OAT | NAK | 114.2° | 114.1° |
| CAF | SAG | NAK | CAL | 68.6° | 66.9° |
| CAF | SAG | NAK | HAK | 53.2° | 113.2° |
| OAH | SAG | OAT | NAK | 122.9° | 122.9° |
| OAH | SAG | NAK | CAL | 49.8° | 46.7° |
| OAH | SAG | NAK | HAK | 171.6° | 133.2° |
| OAT | SAG | NAK | CAL | 173.2° | 179.6° |
| OAT | SAG | NAK | HAK | 65.1° | 0.3° |
| SAG | NAK | CAL | HAK | 121.8° | 179.9° |
| SAG | NAK | CAL | CAP | 96.2° | 109.6° |
| SAG | NAK | CAL | CAM | 82.1° | 70.0° |
| NAK | CAL | CAP | CAM | 178.6° | 179.7° |
| NAK | CAL | CAP | CAR | 2.6° | 0.1° |
| NAK | CAL | CAP | NAO | 179.2° | 179.9° |
| NAK | CAL | CAM | NAN | 178.7° | 179.9° |
| NAK | CAL | CAM | CAS | 1.9° | 0.0° |
| CAL | CAP | CAR | NAO | 176.0° | 180.0° |
| CAL | CAP | NAO | CAQ | 179.3° | 180.0° |
| CAL | CAP | NAO | NAN | 0.8° | 0.0° |
| CAP | CAL | CAM | NAN | 0.2° | 0.4° |
| CAP | CAL | CAM | CAS | 179.7° | 179.7° |
| CAP | CAL | NAK | HAK | 25.6° | 70.5° |
| CAL | CAP | CAR | HAR1 | 92.3° | 90.0° |
| CAL | CAP | CAR | HAR2 | 147.7° | 150.0° |
| CAL | CAP | CAR | HAR3 | 27.7° | 30.0° |
| CAM | CAL | CAP | CAR | 176.0° | 179.8° |
| CAM | CAL | CAP | NAO | 0.6° | 0.2° |
| CAL | CAM | NAN | NAO | 0.3° | 0.3° |
| CAL | CAM | NAN | CAS | 179.5° | 179.9° |
| CAM | CAL | NAK | HAK | 156.1° | 109.9° |
| CAL | CAM | CAS | HAS1 | 179.3° | 96.5° |
| CAL | CAM | CAS | HAS2 | 59.4° | 143.5° |
| CAL | CAM | CAS | HAS3 | 60.6° | 23.5° |
| CAR | CAP | NAO | CAQ | 3.7° | 0.0° |
| CAR | CAP | NAO | NAN | 176.2° | 180.0° |
| CAP | CAR | HAR1 | HAR2 | 120.0° | 120.0° |
| CAP | CAR | HAR1 | HAR3 | 120.0° | 120.0° |
| CAP | CAR | HAR2 | HAR3 | 120.0° | 120.0° |
| CAP | NAO | CAQ | NAN | 179.9° | 180.0° |
| CAP | NAO | NAN | CAM | 0.7° | 0.2° |
| NAO | CAP | CAR | HAR1 | 91.7° | 90.0° |
| NAO | CAP | CAR | HAR2 | 28.3° | 30.0° |
| NAO | CAP | CAR | HAR3 | 148.3° | 150.0° |
| CAP | NAO | CAQ | HAQ1 | 179.9° | 90.0° |
| CAP | NAO | CAQ | HAQ2 | 59.8° | 150.0° |
| CAP | NAO | CAQ | HAQ3 | 60.1° | 30.0° |
| CAQ | NAO | NAN | CAM | 179.4° | 179.8° |
| NAO | CAQ | HAQ1 | HAQ2 | 120.0° | 120.0° |
| NAO | CAQ | HAQ1 | HAQ3 | 120.0° | 120.0° |
| NAO | CAQ | HAQ2 | HAQ3 | 120.0° | 120.1° |
| NAO | NAN | CAM | CAS | 179.3° | 179.7° |
| NAN | NAO | CAQ | HAQ1 | 0.0° | 90.0° |
| NAN | NAO | CAQ | HAQ2 | 120.0° | 30.0° |
| NAN | NAO | CAQ | HAQ3 | 120.0° | 150.0° |
| NAN | CAM | CAS | HAS1 | 0.0° | 83.4° |
| NAN | CAM | CAS | HAS2 | 120.0° | 36.5° |
| NAN | CAM | CAS | HAS3 | 120.0° | 156.6° |
| CAM | CAS | HAS1 | HAS2 | 120.0° | 120.0° |
| CAM | CAS | HAS1 | HAS3 | 120.0° | 120.1° |
| CAM | CAS | HAS2 | HAS3 | 120.0° | 120.1° |
| HAR1 | CAR | HAR2 | HAR3 | 120.0° | 120.0° |
| HAQ1 | CAQ | HAQ2 | HAQ3 | 120.0° | 120.0° |
| HAS1 | CAS | HAS2 | HAS3 | 120.0° | 120.0° |
