QU4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAT | doub | 1.22Å | 1.26Å | |
| OAI | CAX | sing | 1.35Å | 1.36Å | |
| CAN | CAO | doub | 1.36Å | 1.39Å | |
| CAN | CBD | sing | 1.41Å | 1.39Å | |
| CAX | CAK | doub | 1.39Å | 1.38Å | Aromatic |
| CAX | CBB | sing | 1.41Å | 1.39Å | Aromatic |
| OAD | CBD | doub | 1.22Å | 1.23Å | |
| CAT | CBB | sing | 1.47Å | 1.40Å | |
| CAT | OAB | sing | 1.35Å | 1.25Å | |
| CAK | CAM | sing | 1.36Å | 1.38Å | Aromatic |
| CAO | CBE | sing | 1.41Å | 1.39Å | |
| CBB | CAQ | doub | 1.39Å | 1.40Å | Aromatic |
| CBD | CBC | sing | 1.46Å | 1.40Å | |
| CAM | CAZ | doub | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| CAZ | CAV | sing | 1.47Å | 1.42Å | |
| CBE | CAV | doub | 1.42Å | 1.41Å | |
| CBE | CAR | sing | 1.40Å | 1.40Å | |
| CBC | CAR | doub | 1.39Å | 1.40Å | |
| CBC | CAU | sing | 1.47Å | 1.40Å | |
| CAV | CAY | sing | 1.47Å | 1.43Å | |
| OAG | CAU | doub | 1.22Å | 1.26Å | |
| CAU | OAC | sing | 1.35Å | 1.25Å | |
| CAY | CAP | doub | 1.40Å | 1.40Å | Aromatic |
| CAY | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAP | CBA | sing | 1.39Å | 1.39Å | Aromatic |
| OAA | CAS | doub | 1.22Å | 1.25Å | |
| CAL | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| CBA | CAS | sing | 1.48Å | 1.40Å | |
| CBA | CAW | doub | 1.41Å | 1.39Å | Aromatic |
| CAS | OAE | sing | 1.35Å | 1.25Å | |
| CAJ | CAW | sing | 1.39Å | 1.39Å | Aromatic |
| CAW | OAH | sing | 1.35Å | 1.36Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H7 | sing | 1.08Å | 1.08Å | |
| CAP | H8 | sing | 1.08Å | 1.08Å | |
| CAQ | H9 | sing | 1.08Å | 1.08Å | |
| CAR | H10 | sing | 1.08Å | 1.08Å | |
| OAB | H12 | sing | 0.97Å | 0.95Å | |
| OAC | H13 | sing | 0.97Å | 0.95Å | |
| OAE | H14 | sing | 0.97Å | 0.95Å | |
| OAH | H15 | sing | 0.97Å | 0.95Å | |
| OAI | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | CAT | CBB | 122.4° | 120.0° |
| OAF | CAT | OAB | 119.9° | 120.0° |
| OAI | CAX | CAK | 121.4° | 120.0° |
| OAI | CAX | CBB | 117.6° | 120.0° |
| CAX | OAI | H16 | 109.5° | 114.0° |
| CAO | CAN | CBD | 121.9° | 120.2° |
| CAN | CAO | CBE | 120.4° | 121.1° |
| CAO | CAN | H5 | 119.0° | 119.8° |
| CAN | CAO | H7 | 119.7° | 119.4° |
| CAN | CBD | OAD | 118.8° | 120.4° |
| CAN | CBD | CBC | 118.7° | 119.3° |
| CBD | CAN | H5 | 119.0° | 119.9° |
| CAK | CAX | CBB | 121.0° | 120.0° |
| CAX | CAK | CAM | 118.4° | 120.4° |
| CAX | CAK | H2 | 120.8° | 119.8° |
| CAX | CBB | CAT | 121.8° | 120.1° |
| CAX | CBB | CAQ | 119.3° | 119.7° |
| OAD | CBD | CBC | 122.5° | 120.4° |
| CBB | CAT | OAB | 117.7° | 120.0° |
| CAT | CBB | CAQ | 119.0° | 120.2° |
| CAT | OAB | H12 | 109.5° | 117.0° |
| CAK | CAM | CAZ | 122.8° | 120.3° |
| CAM | CAK | H2 | 120.8° | 119.8° |
| CAK | CAM | H4 | 118.6° | 119.8° |
| CAO | CBE | CAV | 118.3° | 119.6° |
| CAO | CBE | CAR | 117.3° | 120.7° |
| CBE | CAO | H7 | 119.8° | 119.5° |
| CBB | CAQ | CAZ | 121.2° | 119.6° |
| CBB | CAQ | H9 | 119.4° | 120.2° |
| CBD | CBC | CAR | 118.7° | 119.0° |
| CBD | CBC | CAU | 123.1° | 120.5° |
| CAM | CAZ | CAQ | 117.3° | 119.9° |
| CAM | CAZ | CAV | 123.7° | 120.0° |
| CAZ | CAM | H4 | 118.6° | 119.9° |
| CAQ | CAZ | CAV | 119.0° | 120.1° |
| CAZ | CAQ | H9 | 119.4° | 120.2° |
| CAZ | CAV | CBE | 116.2° | 120.0° |
| CAZ | CAV | CAY | 121.6° | 120.0° |
| CAV | CBE | CAR | 124.3° | 119.7° |
| CBE | CAV | CAY | 122.2° | 120.0° |
| CBE | CAR | CBC | 122.9° | 119.7° |
| CBE | CAR | H10 | 118.6° | 120.1° |
| CAR | CBC | CAU | 118.2° | 120.5° |
| CBC | CAR | H10 | 118.5° | 120.2° |
| CBC | CAU | OAG | 122.0° | 120.0° |
| CBC | CAU | OAC | 118.9° | 120.0° |
| CAV | CAY | CAP | 121.6° | 120.1° |
| CAV | CAY | CAL | 122.5° | 120.0° |
| OAG | CAU | OAC | 119.1° | 120.0° |
| CAU | OAC | H13 | 109.5° | 117.0° |
| CAP | CAY | CAL | 115.8° | 120.0° |
| CAY | CAP | CBA | 124.2° | 119.6° |
| CAY | CAP | H8 | 117.9° | 120.2° |
| CAY | CAL | CAJ | 121.9° | 120.3° |
| CAY | CAL | H3 | 119.1° | 119.9° |
| CAP | CBA | CAS | 120.3° | 120.2° |
| CAP | CBA | CAW | 117.6° | 119.7° |
| CBA | CAP | H8 | 117.9° | 120.2° |
| OAA | CAS | CBA | 120.0° | 120.0° |
| OAA | CAS | OAE | 119.2° | 120.0° |
| CAL | CAJ | CAW | 119.5° | 120.4° |
| CAL | CAJ | H1 | 120.3° | 119.8° |
| CAJ | CAL | H3 | 119.1° | 119.8° |
| CAS | CBA | CAW | 122.1° | 120.1° |
| CBA | CAS | OAE | 120.8° | 120.0° |
| CBA | CAW | CAJ | 121.0° | 120.0° |
| CBA | CAW | OAH | 116.2° | 120.0° |
| CAS | OAE | H14 | 109.5° | 117.0° |
| CAJ | CAW | OAH | 122.8° | 120.0° |
| CAW | CAJ | H1 | 120.2° | 119.8° |
| CAW | OAH | H15 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAF | CAT | CBB | CAX | 50.3° | 0.1° |
| OAF | CAT | CBB | OAB | 178.6° | 179.9° |
| OAF | CAT | CBB | CAQ | 131.2° | 179.5° |
| OAF | CAT | OAB | H12 | 0.0° | 0.1° |
| OAI | CAX | CAK | CBB | 178.6° | 179.9° |
| OAI | CAX | CBB | CAT | 1.3° | 0.1° |
| OAI | CAX | CAK | CAM | 179.0° | 180.0° |
| OAI | CAX | CBB | CAQ | 179.8° | 179.5° |
| OAI | CAX | CAK | H2 | 0.9° | 0.3° |
| CAO | CAN | CBD | H5 | 180.0° | 179.7° |
| CAO | CAN | CBD | OAD | 179.9° | 180.0° |
| CAN | CAO | CBE | H7 | 180.0° | 179.9° |
| CAO | CAN | CBD | CBC | 0.1° | 0.0° |
| CAN | CAO | CBE | CAV | 179.0° | 179.9° |
| CAN | CAO | CBE | CAR | 0.9° | 0.0° |
| CAN | CBD | OAD | CBC | 180.0° | 180.0° |
| CBD | CAN | CAO | CBE | 0.3° | 0.0° |
| CAN | CBD | CBC | CAR | 0.2° | 0.0° |
| CAN | CBD | CBC | CAU | 180.0° | 180.0° |
| CBD | CAN | CAO | H7 | 179.7° | 180.0° |
| CAK | CAX | CBB | CAT | 179.9° | 180.0° |
| CAX | CAK | CAM | H2 | 180.0° | 179.6° |
| CAK | CAX | CBB | CAQ | 1.6° | 0.5° |
| CAX | CAK | CAM | CAZ | 1.2° | 0.3° |
| CAX | CAK | CAM | H4 | 178.8° | 179.7° |
| CAK | CAX | OAI | H16 | 162.6° | 90.0° |
| CAX | CBB | CAT | CAQ | 178.5° | 179.6° |
| CAX | CBB | CAT | OAB | 131.2° | 180.0° |
| CBB | CAX | CAK | CAM | 0.5° | 0.1° |
| CAX | CBB | CAQ | CAZ | 1.1° | 0.8° |
| CBB | CAX | CAK | H2 | 179.5° | 179.7° |
| CAX | CBB | CAQ | H9 | 178.9° | 179.8° |
| CBB | CAX | OAI | H16 | 16.1° | 89.9° |
| OAD | CBD | CBC | CAR | 179.7° | 180.0° |
| OAD | CBD | CBC | CAU | 0.1° | 0.0° |
| OAD | CBD | CAN | H5 | 0.1° | 0.3° |
| CAT | CBB | CAQ | CAZ | 179.7° | 179.7° |
| CAT | CBB | CAQ | H9 | 0.4° | 0.3° |
| CBB | CAT | OAB | H12 | 178.6° | 180.0° |
| OAB | CAT | CBB | CAQ | 47.4° | 0.4° |
| CAK | CAM | CAZ | H4 | 180.0° | 179.9° |
| CAK | CAM | CAZ | CAQ | 1.6° | 0.0° |
| CAK | CAM | CAZ | CAV | 179.8° | 179.9° |
| CAO | CBE | CAV | CAZ | 54.5° | 180.0° |
| CAO | CBE | CAV | CAR | 177.9° | 179.9° |
| CAO | CBE | CAR | CBC | 1.3° | 0.0° |
| CAO | CBE | CAV | CAY | 126.1° | 0.1° |
| CBE | CAO | CAN | H5 | 179.8° | 179.7° |
| CAO | CBE | CAR | H10 | 178.6° | 180.0° |
| CBB | CAQ | CAZ | CAM | 0.5° | 0.5° |
| CBB | CAQ | CAZ | H9 | 180.0° | 179.4° |
| CBB | CAQ | CAZ | CAV | 179.1° | 179.5° |
| CBD | CBC | CAR | CBE | 1.0° | 0.0° |
| CBD | CBC | CAR | CAU | 179.8° | 180.0° |
| CBD | CBC | CAU | OAG | 11.1° | 180.0° |
| CBD | CBC | CAU | OAC | 169.0° | 0.0° |
| CBC | CBD | CAN | H5 | 179.8° | 179.7° |
| CBD | CBC | CAR | H10 | 179.0° | 180.0° |
| CAM | CAZ | CAQ | CAV | 178.6° | 180.0° |
| CAM | CAZ | CAV | CBE | 131.4° | 115.0° |
| CAM | CAZ | CAV | CAY | 49.2° | 65.1° |
| CAZ | CAM | CAK | H2 | 178.9° | 180.0° |
| CAM | CAZ | CAQ | H9 | 179.5° | 179.9° |
| CAQ | CAZ | CAV | CBE | 47.1° | 65.0° |
| CAQ | CAZ | CAV | CAY | 132.3° | 114.9° |
| CAQ | CAZ | CAM | H4 | 178.4° | 179.9° |
| CAZ | CAV | CBE | CAY | 179.4° | 179.9° |
| CAZ | CAV | CBE | CAR | 123.5° | 0.1° |
| CAZ | CAV | CAY | CAP | 28.0° | 114.9° |
| CAZ | CAV | CAY | CAL | 151.9° | 65.0° |
| CAV | CAZ | CAM | H4 | 0.2° | 0.0° |
| CAV | CAZ | CAQ | H9 | 0.9° | 0.1° |
| CAV | CBE | CAR | CBC | 179.3° | 179.9° |
| CBE | CAV | CAY | CAP | 152.6° | 65.0° |
| CBE | CAV | CAY | CAL | 27.6° | 115.1° |
| CAV | CBE | CAO | H7 | 1.0° | 0.0° |
| CAV | CBE | CAR | H10 | 0.7° | 0.0° |
| CBE | CAR | CBC | H10 | 180.0° | 180.0° |
| CBE | CAR | CBC | CAU | 179.2° | 180.0° |
| CAR | CBE | CAV | CAY | 56.0° | 180.0° |
| CAR | CBE | CAO | H7 | 179.1° | 179.9° |
| CAR | CBC | CAU | OAG | 168.7° | 0.1° |
| CAR | CBC | CAU | OAC | 11.2° | 180.0° |
| CBC | CAU | OAG | OAC | 179.8° | 179.9° |
| CAU | CBC | CAR | H10 | 0.8° | 0.0° |
| CBC | CAU | OAC | H13 | 179.9° | 180.0° |
| CAV | CAY | CAP | CAL | 179.9° | 180.0° |
| CAV | CAY | CAP | CBA | 179.9° | 179.7° |
| CAV | CAY | CAL | CAJ | 179.8° | 180.0° |
| CAV | CAY | CAL | H3 | 0.1° | 0.0° |
| CAV | CAY | CAP | H8 | 0.1° | 0.2° |
| OAG | CAU | OAC | H13 | 0.0° | 0.0° |
| CAY | CAP | CBA | H8 | 180.0° | 179.9° |
| CAP | CAY | CAL | CAJ | 0.0° | 0.1° |
| CAY | CAP | CBA | CAS | 179.8° | 180.0° |
| CAY | CAP | CBA | CAW | 0.0° | 0.5° |
| CAP | CAY | CAL | H3 | 180.0° | 180.0° |
| CAL | CAY | CAP | CBA | 0.0° | 0.3° |
| CAY | CAL | CAJ | H3 | 180.0° | 179.9° |
| CAY | CAL | CAJ | CAW | 0.1° | 0.0° |
| CAY | CAL | CAJ | H1 | 179.9° | 179.8° |
| CAL | CAY | CAP | H8 | 180.0° | 179.8° |
| CAP | CBA | CAS | OAA | 0.2° | 180.0° |
| CAP | CBA | CAS | CAW | 179.8° | 179.5° |
| CAP | CBA | CAS | OAE | 179.4° | 0.0° |
| CAP | CBA | CAW | CAJ | 0.1° | 0.5° |
| CAP | CBA | CAW | OAH | 179.9° | 179.5° |
| OAA | CAS | CBA | OAE | 179.2° | 180.0° |
| OAA | CAS | CBA | CAW | 179.6° | 0.5° |
| OAA | CAS | OAE | H14 | 0.0° | 0.0° |
| CAL | CAJ | CAW | CBA | 0.1° | 0.2° |
| CAL | CAJ | CAW | H1 | 180.0° | 179.8° |
| CAL | CAJ | CAW | OAH | 179.9° | 179.7° |
| CAS | CBA | CAW | CAJ | 179.8° | 180.0° |
| CAS | CBA | CAW | OAH | 0.0° | 0.0° |
| CAS | CBA | CAP | H8 | 0.2° | 0.1° |
| CBA | CAS | OAE | H14 | 179.3° | 180.0° |
| CAW | CBA | CAS | OAE | 0.4° | 179.5° |
| CBA | CAW | CAJ | OAH | 179.8° | 180.0° |
| CBA | CAW | CAJ | H1 | 179.9° | 180.0° |
| CAW | CBA | CAP | H8 | 180.0° | 179.5° |
| CBA | CAW | OAH | H15 | 180.0° | 90.0° |
| CAW | CAJ | CAL | H3 | 179.9° | 180.0° |
| CAJ | CAW | OAH | H15 | 0.2° | 90.0° |
| OAH | CAW | CAJ | H1 | 0.1° | 0.0° |
| H1 | CAJ | CAL | H3 | 0.0° | 0.3° |
| H2 | CAK | CAM | H4 | 1.1° | 0.1° |
| H5 | CAN | CAO | H7 | 0.2° | 0.4° |
