QEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAY | sing | 1.51Å | 1.39Å | |
| CAM | CBC | sing | 1.39Å | 1.39Å | Aromatic |
| CAY | CAQ | doub | 1.38Å | 1.39Å | Aromatic |
| CBC | NAU | sing | 1.39Å | 1.33Å | |
| CBC | CBD | doub | 1.40Å | 1.39Å | Aromatic |
| CAQ | CBD | sing | 1.40Å | 1.39Å | Aromatic |
| NAU | SBH | sing | 1.66Å | 1.66Å | |
| CBD | CAW | sing | 1.47Å | 1.39Å | |
| OAB | CAW | doub | 1.22Å | 1.25Å | |
| OAE | SBH | doub | 1.42Å | 1.53Å | |
| CAW | OAF | sing | 1.35Å | 1.25Å | |
| SBH | OAD | doub | 1.42Å | 1.53Å | |
| SBH | CBB | sing | 1.76Å | 1.75Å | |
| CBB | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CL1 | sing | 1.74Å | 1.72Å | |
| CBA | CAR | sing | 1.51Å | 1.39Å | |
| OAC | CAX | doub | 1.22Å | 1.23Å | |
| CAR | NAT | sing | 1.46Å | 1.47Å | |
| CAX | NAT | sing | 1.35Å | 1.33Å | |
| CAX | CBE | sing | 1.47Å | 1.33Å | |
| CAO | CAI | doub | 1.37Å | 1.39Å | Aromatic |
| CAO | CBG | sing | 1.39Å | 1.33Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.39Å | Aromatic |
| CBG | CBE | sing | 1.47Å | 1.32Å | Aromatic |
| CBG | CBF | doub | 1.41Å | 1.33Å | Aromatic |
| CBE | NAS | doub | 1.32Å | 1.33Å | Aromatic |
| CAH | CAN | doub | 1.37Å | 1.39Å | Aromatic |
| NAS | NAV | sing | 1.28Å | 1.25Å | Aromatic |
| CBF | CAN | sing | 1.39Å | 1.33Å | Aromatic |
| CBF | NAV | sing | 1.37Å | 1.34Å | Aromatic |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| CAQ | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| NAU | H8 | sing | 0.97Å | 1.00Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.08Å | 1.08Å | |
| CAK | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| NAT | H14 | sing | 0.97Å | 1.00Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAH | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å | |
| NAV | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAJ | CAY | 119.7° | 120.5° |
| CAJ | CAM | CBC | 119.9° | 120.1° |
| CAM | CAJ | H6 | 120.1° | 119.7° |
| CAJ | CAM | H7 | 120.0° | 120.0° |
| CAJ | CAY | CAA | 120.0° | 119.8° |
| CAJ | CAY | CAQ | 120.2° | 120.3° |
| CAY | CAJ | H6 | 120.1° | 119.8° |
| CAA | CAY | CAQ | 119.8° | 119.8° |
| CAY | CAA | H3 | 109.5° | 109.4° |
| CAY | CAA | H4 | 109.5° | 109.5° |
| CAY | CAA | H5 | 109.5° | 109.5° |
| CAM | CBC | NAU | 122.1° | 120.2° |
| CAM | CBC | CBD | 120.6° | 119.6° |
| CBC | CAM | H7 | 120.1° | 119.9° |
| CAY | CAQ | CBD | 120.4° | 119.9° |
| CAY | CAQ | H2 | 119.8° | 120.1° |
| NAU | CBC | CBD | 117.2° | 120.2° |
| CBC | NAU | SBH | 118.3° | 120.0° |
| CBC | NAU | H8 | 107.2° | 120.0° |
| CBC | CBD | CAQ | 119.1° | 119.6° |
| CBC | CBD | CAW | 121.7° | 120.2° |
| CAQ | CBD | CAW | 119.2° | 120.2° |
| CBD | CAQ | H2 | 119.8° | 120.0° |
| NAU | SBH | OAE | 110.6° | 106.4° |
| NAU | SBH | OAD | 109.0° | 106.4° |
| NAU | SBH | CBB | 111.0° | 107.2° |
| SBH | NAU | H8 | 107.2° | 120.0° |
| CBD | CAW | OAB | 120.5° | 120.0° |
| CBD | CAW | OAF | 119.9° | 120.0° |
| OAB | CAW | OAF | 119.7° | 120.0° |
| OAE | SBH | OAD | 109.0° | 123.2° |
| OAE | SBH | CBB | 108.6° | 106.4° |
| CAW | OAF | H1 | 109.5° | 117.0° |
| OAD | SBH | CBB | 108.6° | 106.4° |
| SBH | CBB | CAL | 120.0° | 120.0° |
| SBH | CBB | CAP | 119.8° | 120.0° |
| CAL | CBB | CAP | 120.1° | 120.0° |
| CBB | CAL | CAK | 119.9° | 120.0° |
| CBB | CAL | H10 | 120.1° | 120.0° |
| CBB | CAP | CAZ | 119.9° | 120.0° |
| CBB | CAP | H9 | 120.1° | 120.1° |
| CAL | CAK | CBA | 119.9° | 120.0° |
| CAK | CAL | H10 | 120.1° | 120.0° |
| CAL | CAK | H11 | 120.1° | 120.0° |
| CAP | CAZ | CBA | 120.1° | 120.0° |
| CAP | CAZ | CL1 | 119.8° | 120.0° |
| CAZ | CAP | H9 | 120.0° | 120.0° |
| CAK | CBA | CAZ | 120.1° | 120.0° |
| CAK | CBA | CAR | 121.1° | 120.0° |
| CBA | CAK | H11 | 120.1° | 120.1° |
| CBA | CAZ | CL1 | 120.1° | 120.0° |
| CAZ | CBA | CAR | 118.9° | 120.0° |
| CBA | CAR | NAT | 109.7° | 109.5° |
| CBA | CAR | H12 | 109.4° | 109.4° |
| CBA | CAR | H13 | 109.4° | 109.5° |
| OAC | CAX | NAT | 123.1° | 120.0° |
| OAC | CAX | CBE | 120.7° | 120.0° |
| CAR | NAT | CAX | 119.8° | 119.9° |
| NAT | CAR | H12 | 109.4° | 109.5° |
| NAT | CAR | H13 | 109.4° | 109.5° |
| CAR | NAT | H14 | 120.1° | 120.0° |
| NAT | CAX | CBE | 116.2° | 120.0° |
| CAX | NAT | H14 | 120.1° | 120.0° |
| CAX | CBE | CBG | 123.8° | 126.8° |
| CAX | CBE | NAS | 126.3° | 126.8° |
| CAI | CAO | CBG | 119.7° | 119.5° |
| CAO | CAI | CAH | 118.3° | 120.5° |
| CAI | CAO | H15 | 120.1° | 120.3° |
| CAO | CAI | H16 | 120.9° | 119.7° |
| CAO | CBG | CBE | 132.6° | 135.6° |
| CAO | CBG | CBF | 122.3° | 120.1° |
| CBG | CAO | H15 | 120.2° | 120.2° |
| CAI | CAH | CAN | 119.2° | 120.9° |
| CAH | CAI | H16 | 120.8° | 119.8° |
| CAI | CAH | H17 | 120.4° | 119.5° |
| CBE | CBG | CBF | 105.0° | 104.4° |
| CBG | CBE | NAS | 109.9° | 106.4° |
| CBG | CBF | CAN | 120.6° | 119.2° |
| CBG | CBF | NAV | 107.4° | 106.0° |
| CBE | NAS | NAV | 107.5° | 112.0° |
| CAH | CAN | CBF | 119.9° | 119.8° |
| CAN | CAH | H17 | 120.4° | 119.6° |
| CAH | CAN | H18 | 120.0° | 120.1° |
| NAS | NAV | CBF | 110.2° | 111.3° |
| NAS | NAV | H19 | 124.9° | 124.4° |
| CAN | CBF | NAV | 132.0° | 134.8° |
| CBF | CAN | H18 | 120.0° | 120.1° |
| CBF | NAV | H19 | 124.9° | 124.3° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H3 | CAA | H5 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.5° | 109.5° |
| H12 | CAR | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAJ | CAY | H6 | 180.0° | 179.7° |
| CAM | CAJ | CAY | CAA | 180.0° | 180.0° |
| CAJ | CAM | CBC | H7 | 180.0° | 179.8° |
| CAM | CAJ | CAY | CAQ | 0.1° | 0.0° |
| CAJ | CAM | CBC | NAU | 178.9° | 180.0° |
| CAJ | CAM | CBC | CBD | 2.0° | 0.5° |
| CAJ | CAY | CAA | CAQ | 179.9° | 180.0° |
| CAY | CAJ | CAM | CBC | 1.1° | 0.2° |
| CAJ | CAY | CAQ | CBD | 0.1° | 0.0° |
| CAJ | CAY | CAQ | H2 | 179.9° | 180.0° |
| CAJ | CAY | CAA | H3 | 89.9° | 90.0° |
| CAJ | CAY | CAA | H4 | 150.1° | 30.0° |
| CAJ | CAY | CAA | H5 | 30.1° | 150.0° |
| CAY | CAJ | CAM | H7 | 178.9° | 180.0° |
| CAA | CAY | CAQ | CBD | 180.0° | 180.0° |
| CAA | CAY | CAQ | H2 | 0.0° | 0.0° |
| CAY | CAA | H3 | H4 | 120.0° | 120.0° |
| CAY | CAA | H3 | H5 | 120.0° | 120.0° |
| CAY | CAA | H4 | H5 | 120.0° | 120.0° |
| CAA | CAY | CAJ | H6 | 0.0° | 0.2° |
| CAM | CBC | NAU | CBD | 177.0° | 179.6° |
| CAM | CBC | CBD | CAQ | 1.9° | 0.4° |
| CAM | CBC | NAU | SBH | 43.8° | 35.7° |
| CAM | CBC | CBD | CAW | 179.3° | 179.7° |
| CBC | CAM | CAJ | H6 | 178.9° | 180.0° |
| CAM | CBC | NAU | H8 | 77.5° | 144.3° |
| CAY | CAQ | CBD | CBC | 1.0° | 0.2° |
| CAY | CAQ | CBD | H2 | 180.0° | 180.0° |
| CAY | CAQ | CBD | CAW | 179.8° | 180.0° |
| CAQ | CAY | CAA | H3 | 89.9° | 90.0° |
| CAQ | CAY | CAA | H4 | 30.1° | 150.0° |
| CAQ | CAY | CAA | H5 | 150.1° | 29.9° |
| CAQ | CAY | CAJ | H6 | 179.8° | 179.7° |
| NAU | CBC | CBD | CAQ | 179.0° | 180.0° |
| CBC | NAU | SBH | H8 | 121.3° | 179.9° |
| NAU | CBC | CBD | CAW | 2.2° | 0.2° |
| CBC | NAU | SBH | OAE | 63.6° | 53.1° |
| CBC | NAU | SBH | OAD | 176.6° | 174.0° |
| CBC | NAU | SBH | CBB | 57.0° | 60.5° |
| NAU | CBC | CAM | H7 | 1.1° | 0.2° |
| CBC | CBD | CAQ | CAW | 178.8° | 179.8° |
| CBD | CBC | NAU | SBH | 139.2° | 144.7° |
| CBC | CBD | CAW | OAB | 16.7° | 0.2° |
| CBC | CBD | CAW | OAF | 163.5° | 179.5° |
| CBC | CBD | CAQ | H2 | 179.0° | 179.8° |
| CBD | CBC | CAM | H7 | 178.0° | 179.8° |
| CBD | CBC | NAU | H8 | 99.6° | 35.2° |
| CAQ | CBD | CAW | OAB | 164.5° | 180.0° |
| CAQ | CBD | CAW | OAF | 15.3° | 0.3° |
| NAU | SBH | OAE | OAD | 119.8° | 122.9° |
| NAU | SBH | OAE | CBB | 122.0° | 114.1° |
| NAU | SBH | OAD | CBB | 121.1° | 114.1° |
| NAU | SBH | CBB | CAL | 108.6° | 90.0° |
| NAU | SBH | CBB | CAP | 74.5° | 89.7° |
| CBD | CAW | OAB | OAF | 179.8° | 179.7° |
| CBD | CAW | OAF | H1 | 179.8° | 179.7° |
| CAW | CBD | CAQ | H2 | 0.2° | 0.0° |
| OAB | CAW | OAF | H1 | 0.0° | 0.0° |
| OAE | SBH | OAD | CBB | 118.1° | 123.0° |
| OAE | SBH | CBB | CAL | 13.2° | 156.5° |
| OAE | SBH | CBB | CAP | 163.8° | 23.8° |
| OAE | SBH | NAU | H8 | 57.6° | 127.0° |
| OAD | SBH | CBB | CAL | 131.5° | 23.5° |
| OAD | SBH | CBB | CAP | 45.4° | 156.7° |
| OAD | SBH | NAU | H8 | 62.2° | 5.9° |
| SBH | CBB | CAL | CAP | 176.9° | 179.8° |
| SBH | CBB | CAL | CAK | 178.7° | 180.0° |
| SBH | CBB | CAP | CAZ | 178.5° | 180.0° |
| CBB | SBH | NAU | H8 | 178.2° | 119.5° |
| SBH | CBB | CAP | H9 | 1.5° | 0.0° |
| SBH | CBB | CAL | H10 | 1.3° | 0.0° |
| CBB | CAL | CAK | H10 | 180.0° | 180.0° |
| CAL | CBB | CAP | CAZ | 1.6° | 0.3° |
| CBB | CAL | CAK | CBA | 1.2° | 0.0° |
| CAL | CBB | CAP | H9 | 178.4° | 179.8° |
| CBB | CAL | CAK | H11 | 178.8° | 180.0° |
| CAP | CBB | CAL | CAK | 1.7° | 0.3° |
| CBB | CAP | CAZ | H9 | 180.0° | 180.0° |
| CBB | CAP | CAZ | CBA | 0.9° | 0.0° |
| CBB | CAP | CAZ | CL1 | 179.0° | 180.0° |
| CAP | CBB | CAL | H10 | 178.3° | 179.8° |
| CAL | CAK | CBA | H11 | 180.0° | 180.0° |
| CAL | CAK | CBA | CAZ | 0.5° | 0.3° |
| CAL | CAK | CBA | CAR | 179.7° | 180.0° |
| CAP | CAZ | CBA | CAK | 0.4° | 0.3° |
| CAP | CAZ | CBA | CL1 | 179.9° | 180.0° |
| CAP | CAZ | CBA | CAR | 179.9° | 179.9° |
| CAK | CBA | CAZ | CAR | 179.8° | 179.7° |
| CAK | CBA | CAZ | CL1 | 179.6° | 179.7° |
| CAK | CBA | CAR | NAT | 3.4° | 99.7° |
| CBA | CAK | CAL | H10 | 178.8° | 180.0° |
| CAK | CBA | CAR | H12 | 116.6° | 20.3° |
| CAK | CBA | CAR | H13 | 123.4° | 140.3° |
| CAZ | CBA | CAR | NAT | 176.4° | 80.0° |
| CBA | CAZ | CAP | H9 | 179.1° | 179.9° |
| CAZ | CBA | CAK | H11 | 179.5° | 179.7° |
| CAZ | CBA | CAR | H12 | 63.6° | 160.0° |
| CAZ | CBA | CAR | H13 | 56.3° | 40.1° |
| CL1 | CAZ | CBA | CAR | 0.2° | 0.0° |
| CL1 | CAZ | CAP | H9 | 1.0° | 0.1° |
| CBA | CAR | NAT | H12 | 120.0° | 120.0° |
| CBA | CAR | NAT | H13 | 120.0° | 120.0° |
| CBA | CAR | NAT | CAX | 97.3° | 180.0° |
| CAR | CBA | CAK | H11 | 0.3° | 0.0° |
| CBA | CAR | H12 | H13 | 119.9° | 120.0° |
| CBA | CAR | NAT | H14 | 82.7° | 0.0° |
| OAC | CAX | NAT | CAR | 2.6° | 0.1° |
| OAC | CAX | NAT | CBE | 177.4° | 179.9° |
| OAC | CAX | CBE | CBG | 3.7° | 0.4° |
| OAC | CAX | CBE | NAS | 174.9° | 180.0° |
| OAC | CAX | NAT | H14 | 177.4° | 180.0° |
| CAR | NAT | CAX | H14 | 180.0° | 180.0° |
| CAR | NAT | CAX | CBE | 180.0° | 180.0° |
| NAT | CAR | H12 | H13 | 119.9° | 120.0° |
| NAT | CAX | CBE | CBG | 178.9° | 179.7° |
| NAT | CAX | CBE | NAS | 2.6° | 0.1° |
| CAX | NAT | CAR | H12 | 142.7° | 60.1° |
| CAX | NAT | CAR | H13 | 22.7° | 60.0° |
| CAX | CBE | CBG | CAO | 1.4° | 0.0° |
| CAX | CBE | CBG | NAS | 178.8° | 179.7° |
| CAX | CBE | CBG | CBF | 179.2° | 179.9° |
| CAX | CBE | NAS | NAV | 179.3° | 179.8° |
| CBE | CAX | NAT | H14 | 0.0° | 0.1° |
| CAI | CAO | CBG | H15 | 180.0° | 179.9° |
| CAO | CAI | CAH | H16 | 180.0° | 180.0° |
| CAI | CAO | CBG | CBE | 179.5° | 180.0° |
| CAI | CAO | CBG | CBF | 0.3° | 0.1° |
| CAO | CAI | CAH | CAN | 0.0° | 0.0° |
| CAO | CAI | CAH | H17 | 180.0° | 180.0° |
| CBG | CAO | CAI | CAH | 0.2° | 0.0° |
| CAO | CBG | CBE | CBF | 179.3° | 179.9° |
| CAO | CBG | CBE | NAS | 179.8° | 179.7° |
| CAO | CBG | CBF | CAN | 0.3° | 0.1° |
| CAO | CBG | CBF | NAV | 179.7° | 180.0° |
| CBG | CAO | CAI | H16 | 179.8° | 179.9° |
| CAI | CAH | CAN | H17 | 180.0° | 179.9° |
| CAI | CAH | CAN | CBF | 0.0° | 0.1° |
| CAH | CAI | CAO | H15 | 179.9° | 180.0° |
| CAI | CAH | CAN | H18 | 180.0° | 180.0° |
| CBG | CBE | NAS | NAV | 0.6° | 0.5° |
| CBE | CBG | CBF | CAN | 179.7° | 179.9° |
| CBE | CBG | CBF | NAV | 0.2° | 0.1° |
| CBE | CBG | CAO | H15 | 0.5° | 0.1° |
| CBF | CBG | CBE | NAS | 0.5° | 0.2° |
| CBG | CBF | CAN | CAH | 0.1° | 0.1° |
| CBG | CBF | NAV | NAS | 0.1° | 0.3° |
| CBG | CBF | CAN | NAV | 179.9° | 179.8° |
| CBF | CBG | CAO | H15 | 179.7° | 180.0° |
| CBG | CBF | CAN | H18 | 179.9° | 180.0° |
| CBG | CBF | NAV | H19 | 179.9° | 180.0° |
| CBE | NAS | NAV | CBF | 0.4° | 0.5° |
| CBE | NAS | NAV | H19 | 179.6° | 179.8° |
| CAH | CAN | CBF | H18 | 180.0° | 179.9° |
| CAH | CAN | CBF | NAV | 179.8° | 179.9° |
| CAN | CAH | CAI | H16 | 180.0° | 179.9° |
| NAS | NAV | CBF | CAN | 180.0° | 179.8° |
| NAS | NAV | CBF | H19 | 180.0° | 179.6° |
| CBF | CAN | CAH | H17 | 180.0° | 180.0° |
| CAN | CBF | NAV | H19 | 0.0° | 0.2° |
| NAV | CBF | CAN | H18 | 0.2° | 0.1° |
| H3 | CAA | H4 | H5 | 120.0° | 120.0° |
| H6 | CAJ | CAM | H7 | 1.1° | 0.3° |
| H10 | CAL | CAK | H11 | 1.2° | 0.1° |
| H12 | CAR | NAT | H14 | 37.3° | 120.0° |
| H13 | CAR | NAT | H14 | 157.3° | 120.0° |
| H15 | CAO | CAI | H16 | 0.2° | 0.0° |
| H16 | CAI | CAH | H17 | 0.0° | 0.0° |
| H17 | CAH | CAN | H18 | 0.0° | 0.1° |
