X2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAN | sing | 1.51Å | 1.56Å | |
| CAN | CAH | sing | 1.40Å | 1.34Å | Aromatic |
| CAN | CAO | doub | 1.39Å | 1.42Å | Aromatic |
| CAH | CAL | doub | 1.36Å | 1.34Å | Aromatic |
| CAL | CAA | sing | 1.51Å | 1.54Å | |
| CAL | NAJ | sing | 1.36Å | 1.35Å | Aromatic |
| NAJ | CAO | sing | 1.38Å | 1.34Å | Aromatic |
| CAO | CAE | sing | 1.41Å | 1.41Å | |
| CAE | CAQ | doub | 1.38Å | 1.41Å | |
| CAQ | CAS | sing | 1.48Å | 1.42Å | |
| CAQ | CAP | sing | 1.47Å | 1.41Å | |
| CAS | CAI | sing | 1.39Å | 1.42Å | Aromatic |
| CAS | CAR | doub | 1.40Å | 1.42Å | Aromatic |
| CAI | CAM | doub | 1.39Å | 1.43Å | Aromatic |
| CAM | NAC | sing | 1.40Å | 1.37Å | |
| CAM | CAF | sing | 1.39Å | 1.41Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | NAK | sing | 1.39Å | 1.35Å | |
| NAK | CAP | sing | 1.34Å | 1.34Å | |
| CAP | OAD | doub | 1.22Å | 1.24Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| NAJ | HAJ | sing | 0.97Å | 1.00Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| NAC | HAC1 | sing | 0.97Å | 1.00Å | |
| NAC | HAC2 | sing | 0.97Å | 1.00Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAK | HAK | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAN | CAH | 123.8° | 126.5° |
| CAB | CAN | CAO | 126.5° | 126.5° |
| CAN | CAB | HAB1 | 109.5° | 109.4° |
| CAN | CAB | HAB2 | 109.4° | 109.4° |
| CAN | CAB | HAB3 | 109.5° | 109.5° |
| CAH | CAN | CAO | 109.7° | 107.0° |
| CAN | CAH | CAL | 105.4° | 108.0° |
| CAN | CAH | HAH | 127.3° | 126.0° |
| CAN | CAO | NAJ | 105.5° | 107.4° |
| CAN | CAO | CAE | 120.5° | 126.3° |
| CAH | CAL | CAA | 123.3° | 125.5° |
| CAH | CAL | NAJ | 111.7° | 109.0° |
| CAL | CAH | HAH | 127.3° | 126.0° |
| CAA | CAL | NAJ | 125.0° | 125.5° |
| CAL | CAA | HAA1 | 109.5° | 109.5° |
| CAL | CAA | HAA2 | 109.5° | 109.5° |
| CAL | CAA | HAA3 | 109.4° | 109.5° |
| CAL | NAJ | CAO | 107.6° | 108.6° |
| CAL | NAJ | HAJ | 126.2° | 125.8° |
| NAJ | CAO | CAE | 134.0° | 126.3° |
| CAO | NAJ | HAJ | 126.2° | 125.6° |
| CAO | CAE | CAQ | 128.6° | 120.0° |
| CAO | CAE | HAE | 115.7° | 120.0° |
| CAE | CAQ | CAS | 125.0° | 127.4° |
| CAE | CAQ | CAP | 128.3° | 127.4° |
| CAQ | CAE | HAE | 115.7° | 120.0° |
| CAS | CAQ | CAP | 106.8° | 105.2° |
| CAQ | CAS | CAI | 135.3° | 133.2° |
| CAQ | CAS | CAR | 104.9° | 106.4° |
| CAQ | CAP | NAK | 109.8° | 108.0° |
| CAQ | CAP | OAD | 126.7° | 126.0° |
| CAI | CAS | CAR | 119.8° | 120.4° |
| CAS | CAI | CAM | 119.3° | 119.6° |
| CAS | CAI | HAI | 120.3° | 120.2° |
| CAS | CAR | CAG | 119.6° | 119.2° |
| CAS | CAR | NAK | 110.0° | 109.1° |
| CAI | CAM | NAC | 123.4° | 120.0° |
| CAI | CAM | CAF | 120.0° | 120.0° |
| CAM | CAI | HAI | 120.4° | 120.2° |
| NAC | CAM | CAF | 116.6° | 120.0° |
| CAM | NAC | HAC1 | 109.5° | 120.0° |
| CAM | NAC | HAC2 | 109.5° | 120.0° |
| CAM | CAF | CAG | 120.4° | 120.6° |
| CAM | CAF | HAF | 119.8° | 119.8° |
| CAF | CAG | CAR | 121.0° | 120.2° |
| CAG | CAF | HAF | 119.8° | 119.7° |
| CAF | CAG | HAG | 119.5° | 119.9° |
| CAG | CAR | NAK | 130.3° | 131.7° |
| CAR | CAG | HAG | 119.5° | 119.9° |
| CAR | NAK | CAP | 108.5° | 111.4° |
| CAR | NAK | HAK | 125.7° | 124.3° |
| NAK | CAP | OAD | 123.5° | 126.0° |
| CAP | NAK | HAK | 125.7° | 124.3° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.4° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAC1 | NAC | HAC2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAN | CAH | CAO | 179.4° | 179.7° |
| CAB | CAN | CAH | CAL | 179.7° | 180.0° |
| CAB | CAN | CAO | NAJ | 179.7° | 179.9° |
| CAB | CAN | CAO | CAE | 0.7° | 0.0° |
| CAN | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAN | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAN | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAN | CAH | HAH | 0.3° | 0.0° |
| CAN | CAH | CAL | HAH | 180.0° | 180.0° |
| CAN | CAH | CAL | CAA | 179.9° | 180.0° |
| CAN | CAH | CAL | NAJ | 0.2° | 0.0° |
| CAH | CAN | CAO | NAJ | 0.2° | 0.4° |
| CAH | CAN | CAO | CAE | 178.8° | 179.8° |
| CAH | CAN | CAB | HAB1 | 102.1° | 90.0° |
| CAH | CAN | CAB | HAB2 | 17.9° | 150.0° |
| CAH | CAN | CAB | HAB3 | 137.9° | 30.0° |
| CAO | CAN | CAH | CAL | 0.3° | 0.2° |
| CAN | CAO | NAJ | CAL | 0.1° | 0.4° |
| CAN | CAO | NAJ | CAE | 178.8° | 179.9° |
| CAN | CAO | CAE | CAQ | 177.7° | 146.0° |
| CAO | CAN | CAB | HAB1 | 77.2° | 90.3° |
| CAO | CAN | CAB | HAB2 | 162.8° | 29.7° |
| CAO | CAN | CAB | HAB3 | 42.7° | 149.7° |
| CAO | CAN | CAH | HAH | 179.7° | 179.8° |
| CAN | CAO | NAJ | HAJ | 179.9° | 179.9° |
| CAN | CAO | CAE | HAE | 2.3° | 34.0° |
| CAH | CAL | CAA | NAJ | 179.9° | 180.0° |
| CAH | CAL | NAJ | CAO | 0.1° | 0.2° |
| CAH | CAL | CAA | HAA1 | 106.9° | 90.0° |
| CAH | CAL | CAA | HAA2 | 13.1° | 150.0° |
| CAH | CAL | CAA | HAA3 | 133.1° | 30.0° |
| CAH | CAL | NAJ | HAJ | 179.9° | 180.0° |
| CAA | CAL | NAJ | CAO | 180.0° | 179.8° |
| CAA | CAL | CAH | HAH | 0.1° | 0.0° |
| CAL | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAL | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| CAL | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| CAA | CAL | NAJ | HAJ | 0.0° | 0.0° |
| CAL | NAJ | CAO | HAJ | 180.0° | 179.8° |
| CAL | NAJ | CAO | CAE | 178.7° | 179.8° |
| NAJ | CAL | CAH | HAH | 179.8° | 180.0° |
| NAJ | CAL | CAA | HAA1 | 73.2° | 90.0° |
| NAJ | CAL | CAA | HAA2 | 166.8° | 30.0° |
| NAJ | CAL | CAA | HAA3 | 46.8° | 150.0° |
| NAJ | CAO | CAE | CAQ | 3.6° | 34.1° |
| NAJ | CAO | CAE | HAE | 176.4° | 145.8° |
| CAO | CAE | CAQ | HAE | 180.0° | 180.0° |
| CAO | CAE | CAQ | CAS | 178.1° | 172.6° |
| CAO | CAE | CAQ | CAP | 2.4° | 7.2° |
| CAE | CAO | NAJ | HAJ | 1.3° | 0.0° |
| CAE | CAQ | CAS | CAP | 179.6° | 179.8° |
| CAE | CAQ | CAS | CAI | 0.3° | 0.1° |
| CAE | CAQ | CAS | CAR | 179.6° | 180.0° |
| CAE | CAQ | CAP | NAK | 179.5° | 179.8° |
| CAE | CAQ | CAP | OAD | 0.0° | 0.1° |
| CAQ | CAS | CAI | CAR | 179.9° | 179.9° |
| CAQ | CAS | CAI | CAM | 179.3° | 179.9° |
| CAQ | CAS | CAR | CAG | 179.8° | 179.9° |
| CAQ | CAS | CAR | NAK | 0.1° | 0.0° |
| CAS | CAQ | CAP | NAK | 0.0° | 0.4° |
| CAS | CAQ | CAP | OAD | 179.6° | 179.7° |
| CAS | CAQ | CAE | HAE | 1.8° | 7.4° |
| CAQ | CAS | CAI | HAI | 0.7° | 0.1° |
| CAP | CAQ | CAS | CAI | 179.9° | 179.7° |
| CAP | CAQ | CAS | CAR | 0.0° | 0.2° |
| CAQ | CAP | NAK | CAR | 0.1° | 0.4° |
| CAQ | CAP | NAK | OAD | 179.6° | 179.9° |
| CAP | CAQ | CAE | HAE | 177.6° | 172.8° |
| CAQ | CAP | NAK | HAK | 180.0° | 179.8° |
| CAS | CAI | CAM | HAI | 180.0° | 179.9° |
| CAS | CAI | CAM | NAC | 179.6° | 180.0° |
| CAS | CAI | CAM | CAF | 1.0° | 0.0° |
| CAI | CAS | CAR | CAG | 0.2° | 0.0° |
| CAI | CAS | CAR | NAK | 179.9° | 179.9° |
| CAR | CAS | CAI | CAM | 0.6° | 0.1° |
| CAS | CAR | CAG | CAF | 0.1° | 0.0° |
| CAS | CAR | CAG | NAK | 179.6° | 179.9° |
| CAS | CAR | NAK | CAP | 0.1° | 0.3° |
| CAR | CAS | CAI | HAI | 179.4° | 180.0° |
| CAS | CAR | CAG | HAG | 180.0° | 180.0° |
| CAS | CAR | NAK | HAK | 180.0° | 180.0° |
| CAI | CAM | NAC | CAF | 179.5° | 179.9° |
| CAI | CAM | CAF | CAG | 0.9° | 0.0° |
| CAI | CAM | NAC | HAC1 | 64.6° | 0.1° |
| CAI | CAM | NAC | HAC2 | 55.4° | 180.0° |
| CAI | CAM | CAF | HAF | 179.1° | 180.0° |
| NAC | CAM | CAF | CAG | 179.6° | 179.9° |
| NAC | CAM | CAI | HAI | 0.4° | 0.1° |
| CAM | NAC | HAC1 | HAC2 | 120.0° | 179.9° |
| NAC | CAM | CAF | HAF | 0.4° | 0.1° |
| CAM | CAF | CAG | HAF | 180.0° | 180.0° |
| CAM | CAF | CAG | CAR | 0.4° | 0.0° |
| CAF | CAM | CAI | HAI | 179.0° | 180.0° |
| CAF | CAM | NAC | HAC1 | 114.9° | 180.0° |
| CAF | CAM | NAC | HAC2 | 125.1° | 0.1° |
| CAM | CAF | CAG | HAG | 179.6° | 180.0° |
| CAF | CAG | CAR | HAG | 180.0° | 179.9° |
| CAF | CAG | CAR | NAK | 179.7° | 180.0° |
| CAG | CAR | NAK | CAP | 179.7° | 179.7° |
| CAR | CAG | CAF | HAF | 179.6° | 179.9° |
| CAG | CAR | NAK | HAK | 0.3° | 0.1° |
| CAR | NAK | CAP | HAK | 180.0° | 179.8° |
| CAR | NAK | CAP | OAD | 179.6° | 179.7° |
| NAK | CAR | CAG | HAG | 0.3° | 0.1° |
| OAD | CAP | NAK | HAK | 0.4° | 0.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAF | CAF | CAG | HAG | 0.4° | 0.0° |
