CUE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | CAM | sing | 1.36Å | 1.36Å | |
| CAM | CAI | doub | 1.38Å | 1.37Å | Aromatic |
| CAM | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAI | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | OAK | sing | 1.35Å | 1.35Å | Aromatic |
| CAP | CAR | doub | 1.40Å | 1.38Å | Aromatic |
| OAK | CAS | sing | 1.34Å | 1.35Å | Aromatic |
| CAG | CAR | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | CAT | sing | 1.47Å | 1.40Å | Aromatic |
| CAS | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAQ | sing | 1.47Å | 1.39Å | |
| CAT | CAN | sing | 1.41Å | 1.39Å | |
| CAF | CAQ | doub | 1.40Å | 1.41Å | Aromatic |
| CAF | CAD | sing | 1.37Å | 1.40Å | Aromatic |
| CAQ | CAO | sing | 1.41Å | 1.39Å | Aromatic |
| CAD | CAL | doub | 1.39Å | 1.41Å | Aromatic |
| CAN | OAA | doub | 1.22Å | 1.23Å | |
| CAN | OAJ | sing | 1.34Å | 1.38Å | |
| CAO | OAJ | sing | 1.35Å | 1.38Å | |
| CAO | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | OAB | sing | 1.36Å | 1.35Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAD | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | CAM | CAI | 118.5° | 119.7° |
| OAC | CAM | CAE | 122.5° | 119.7° |
| CAM | OAC | H2 | 109.5° | 114.0° |
| CAI | CAM | CAE | 119.1° | 120.5° |
| CAM | CAI | CAP | 119.5° | 120.0° |
| CAM | CAI | H8 | 120.3° | 120.0° |
| CAM | CAE | CAG | 121.3° | 120.1° |
| CAM | CAE | H4 | 119.4° | 119.9° |
| CAI | CAP | OAK | 130.0° | 132.5° |
| CAI | CAP | CAR | 122.6° | 119.2° |
| CAP | CAI | H8 | 120.3° | 120.0° |
| CAE | CAG | CAR | 119.3° | 119.8° |
| CAG | CAE | H4 | 119.3° | 119.9° |
| CAE | CAG | H6 | 120.3° | 120.1° |
| OAK | CAP | CAR | 107.4° | 108.3° |
| CAP | OAK | CAS | 111.0° | 111.5° |
| CAP | CAR | CAG | 118.2° | 120.3° |
| CAP | CAR | CAT | 107.1° | 105.5° |
| OAK | CAS | CAT | 106.9° | 109.0° |
| OAK | CAS | CAQ | 131.4° | 133.4° |
| CAG | CAR | CAT | 134.7° | 134.2° |
| CAR | CAG | H6 | 120.3° | 120.1° |
| CAR | CAT | CAS | 107.6° | 105.7° |
| CAR | CAT | CAN | 134.1° | 134.5° |
| CAT | CAS | CAQ | 121.7° | 117.6° |
| CAS | CAT | CAN | 118.3° | 119.8° |
| CAS | CAQ | CAF | 121.4° | 121.0° |
| CAS | CAQ | CAO | 117.9° | 118.9° |
| CAT | CAN | OAA | 118.8° | 119.4° |
| CAT | CAN | OAJ | 121.4° | 121.3° |
| CAQ | CAF | CAD | 121.5° | 119.9° |
| CAF | CAQ | CAO | 120.7° | 120.1° |
| CAQ | CAF | H5 | 119.3° | 120.0° |
| CAF | CAD | CAL | 116.6° | 120.4° |
| CAF | CAD | H3 | 121.7° | 119.9° |
| CAD | CAF | H5 | 119.2° | 120.1° |
| CAQ | CAO | OAJ | 122.1° | 120.4° |
| CAQ | CAO | CAH | 118.5° | 119.3° |
| CAD | CAL | CAH | 121.8° | 120.5° |
| CAD | CAL | OAB | 120.9° | 119.8° |
| CAL | CAD | H3 | 121.7° | 119.8° |
| OAA | CAN | OAJ | 119.6° | 119.3° |
| CAN | OAJ | CAO | 118.6° | 122.0° |
| OAJ | CAO | CAH | 119.4° | 120.4° |
| CAO | CAH | CAL | 120.9° | 119.9° |
| CAO | CAH | H7 | 119.6° | 120.1° |
| CAH | CAL | OAB | 117.3° | 119.8° |
| CAL | CAH | H7 | 119.5° | 120.0° |
| CAL | OAB | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | CAM | CAI | CAE | 179.8° | 179.9° |
| OAC | CAM | CAI | CAP | 179.9° | 180.0° |
| OAC | CAM | CAE | CAG | 180.0° | 179.9° |
| OAC | CAM | CAE | H4 | 0.0° | 0.0° |
| OAC | CAM | CAI | H8 | 0.0° | 0.1° |
| CAM | CAI | CAP | H8 | 180.0° | 180.0° |
| CAI | CAM | CAE | CAG | 0.3° | 0.1° |
| CAM | CAI | CAP | OAK | 179.9° | 180.0° |
| CAM | CAI | CAP | CAR | 0.7° | 0.0° |
| CAI | CAM | OAC | H2 | 180.0° | 90.0° |
| CAI | CAM | CAE | H4 | 179.7° | 180.0° |
| CAE | CAM | CAI | CAP | 0.3° | 0.1° |
| CAM | CAE | CAG | H4 | 180.0° | 179.9° |
| CAM | CAE | CAG | CAR | 0.6° | 0.1° |
| CAE | CAM | OAC | H2 | 0.2° | 90.1° |
| CAM | CAE | CAG | H6 | 179.4° | 179.9° |
| CAE | CAM | CAI | H8 | 179.7° | 179.9° |
| CAI | CAP | OAK | CAR | 179.3° | 180.0° |
| CAI | CAP | OAK | CAS | 179.0° | 180.0° |
| CAI | CAP | CAR | CAG | 1.0° | 0.0° |
| CAI | CAP | CAR | CAT | 179.4° | 180.0° |
| CAE | CAG | CAR | CAP | 1.0° | 0.1° |
| CAE | CAG | CAR | H6 | 180.0° | 179.9° |
| CAE | CAG | CAR | CAT | 179.6° | 180.0° |
| OAK | CAP | CAR | CAG | 179.6° | 180.0° |
| OAK | CAP | CAR | CAT | 0.0° | 0.1° |
| CAP | OAK | CAS | CAT | 0.5° | 0.0° |
| CAP | OAK | CAS | CAQ | 179.2° | 180.0° |
| OAK | CAP | CAI | H8 | 0.1° | 0.0° |
| CAR | CAP | OAK | CAS | 0.3° | 0.0° |
| CAP | CAR | CAG | CAT | 179.5° | 179.9° |
| CAP | CAR | CAT | CAS | 0.3° | 0.1° |
| CAP | CAR | CAT | CAN | 178.9° | 180.0° |
| CAP | CAR | CAG | H6 | 179.0° | 180.0° |
| CAR | CAP | CAI | H8 | 179.3° | 179.9° |
| OAK | CAS | CAT | CAR | 0.5° | 0.1° |
| OAK | CAS | CAT | CAQ | 178.9° | 180.0° |
| OAK | CAS | CAT | CAN | 178.8° | 180.0° |
| OAK | CAS | CAQ | CAF | 1.5° | 0.1° |
| OAK | CAS | CAQ | CAO | 178.2° | 180.0° |
| CAG | CAR | CAT | CAS | 179.8° | 180.0° |
| CAG | CAR | CAT | CAN | 0.6° | 0.1° |
| CAR | CAG | CAE | H4 | 179.4° | 180.0° |
| CAR | CAT | CAS | CAN | 179.3° | 179.9° |
| CAR | CAT | CAS | CAQ | 179.3° | 180.0° |
| CAR | CAT | CAN | OAA | 3.2° | 0.1° |
| CAR | CAT | CAN | OAJ | 179.1° | 179.9° |
| CAT | CAR | CAG | H6 | 0.4° | 0.1° |
| CAT | CAS | CAQ | CAF | 180.0° | 180.0° |
| CAT | CAS | CAQ | CAO | 0.3° | 0.1° |
| CAS | CAT | CAN | OAA | 175.9° | 180.0° |
| CAS | CAT | CAN | OAJ | 0.0° | 0.1° |
| CAQ | CAS | CAT | CAN | 0.0° | 0.1° |
| CAS | CAQ | CAF | CAO | 179.7° | 179.9° |
| CAS | CAQ | CAF | CAD | 179.0° | 180.0° |
| CAS | CAQ | CAO | OAJ | 0.6° | 0.0° |
| CAS | CAQ | CAO | CAH | 179.0° | 179.7° |
| CAS | CAQ | CAF | H5 | 0.9° | 0.0° |
| CAT | CAN | OAA | OAJ | 175.9° | 179.9° |
| CAT | CAN | OAJ | CAO | 0.2° | 0.0° |
| CAQ | CAF | CAD | H5 | 180.0° | 180.0° |
| CAQ | CAF | CAD | CAL | 0.5° | 0.1° |
| CAF | CAQ | CAO | OAJ | 179.7° | 179.9° |
| CAF | CAQ | CAO | CAH | 0.7° | 0.2° |
| CAQ | CAF | CAD | H3 | 179.5° | 179.8° |
| CAD | CAF | CAQ | CAO | 0.6° | 0.1° |
| CAF | CAD | CAL | H3 | 180.0° | 179.8° |
| CAF | CAD | CAL | CAH | 0.5° | 0.2° |
| CAF | CAD | CAL | OAB | 179.5° | 179.7° |
| CAQ | CAO | OAJ | CAN | 0.6° | 0.0° |
| CAQ | CAO | OAJ | CAH | 179.6° | 179.7° |
| CAQ | CAO | CAH | CAL | 0.7° | 0.5° |
| CAO | CAQ | CAF | H5 | 179.4° | 179.9° |
| CAQ | CAO | CAH | H7 | 179.3° | 179.9° |
| CAD | CAL | CAH | CAO | 0.6° | 0.5° |
| CAD | CAL | CAH | OAB | 180.0° | 179.9° |
| CAD | CAL | OAB | H1 | 180.0° | 90.1° |
| CAL | CAD | CAF | H5 | 179.5° | 179.9° |
| CAD | CAL | CAH | H7 | 179.4° | 179.9° |
| OAA | CAN | OAJ | CAO | 175.6° | 180.0° |
| CAN | OAJ | CAO | CAH | 179.1° | 179.7° |
| OAJ | CAO | CAH | CAL | 179.7° | 179.8° |
| OAJ | CAO | CAH | H7 | 0.3° | 0.3° |
| CAO | CAH | CAL | H7 | 180.0° | 179.4° |
| CAO | CAH | CAL | OAB | 179.4° | 179.4° |
| CAH | CAL | OAB | H1 | 0.0° | 90.0° |
| CAH | CAL | CAD | H3 | 179.5° | 180.0° |
| OAB | CAL | CAD | H3 | 0.5° | 0.1° |
| OAB | CAL | CAH | H7 | 0.6° | 0.0° |
| H3 | CAD | CAF | H5 | 0.5° | 0.2° |
| H4 | CAE | CAG | H6 | 0.6° | 0.0° |
