QWY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAS | CBC | sing | 1.52Å | 1.50Å | |
CAS | CAR | sing | 1.52Å | 1.53Å | |
CBC | CBB | sing | 1.53Å | 1.52Å | |
CAR | CAQ | sing | 1.53Å | 1.53Å | |
CBB | CBA | sing | 1.52Å | 1.40Å | |
CAQ | CAP | sing | 1.51Å | 1.40Å | |
CBA | CAP | doub | 1.38Å | 1.38Å | Aromatic |
CBA | NAZ | sing | 1.32Å | 1.34Å | Aromatic |
CAP | CAO | sing | 1.38Å | 1.40Å | Aromatic |
NAZ | CAY | doub | 1.34Å | 1.35Å | Aromatic |
CAO | CAN | doub | 1.41Å | 1.35Å | Aromatic |
CAY | CAN | sing | 1.40Å | 1.36Å | Aromatic |
CAY | SAX | sing | 1.76Å | 1.69Å | Aromatic |
CAN | CAM | sing | 1.45Å | 1.38Å | Aromatic |
SAX | CAL | sing | 1.75Å | 1.68Å | Aromatic |
CAM | NAB | sing | 1.39Å | 1.33Å | |
CAM | CAL | doub | 1.36Å | 1.35Å | Aromatic |
CAL | CAK | sing | 1.42Å | 1.36Å | |
CAK | OAA | doub | 1.22Å | 1.23Å | |
CAK | NAJ | sing | 1.35Å | 1.36Å | |
NAJ | CAI | sing | 1.39Å | 1.35Å | |
CAI | NAH | doub | 1.30Å | 1.35Å | Aromatic |
CAI | SAW | sing | 1.77Å | 1.69Å | Aromatic |
NAH | NAG | sing | 1.26Å | 1.23Å | Aromatic |
SAW | CAF | sing | 1.76Å | 1.68Å | Aromatic |
NAG | CAF | doub | 1.30Å | 1.34Å | Aromatic |
CAF | CAE | sing | 1.48Å | 1.34Å | |
CAE | CAV | doub | 1.40Å | 1.39Å | Aromatic |
CAE | CAD | sing | 1.40Å | 1.39Å | Aromatic |
CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
CAU | CAT | doub | 1.38Å | 1.39Å | Aromatic |
CAC | CAT | sing | 1.38Å | 1.39Å | Aromatic |
CAD | H1 | sing | 1.08Å | 1.08Å | |
CAC | H2 | sing | 1.08Å | 1.08Å | |
CAT | H3 | sing | 1.08Å | 1.08Å | |
CAU | H4 | sing | 1.08Å | 1.08Å | |
CAV | H5 | sing | 1.08Å | 1.08Å | |
NAJ | H6 | sing | 0.97Å | 1.00Å | |
CBB | H7 | sing | 1.09Å | 1.10Å | |
CBB | H8 | sing | 1.09Å | 1.10Å | |
CBC | H9 | sing | 1.09Å | 1.10Å | |
CBC | H10 | sing | 1.09Å | 1.10Å | |
CAS | H11 | sing | 1.09Å | 1.10Å | |
CAS | H12 | sing | 1.09Å | 1.10Å | |
CAR | H13 | sing | 1.09Å | 1.10Å | |
CAR | H14 | sing | 1.09Å | 1.10Å | |
CAQ | H15 | sing | 1.09Å | 1.10Å | |
CAQ | H16 | sing | 1.09Å | 1.10Å | |
CAO | H17 | sing | 1.08Å | 1.08Å | |
NAB | H18 | sing | 0.97Å | 1.00Å | |
NAB | H19 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CBC | CAS | CAR | 109.3° | 114.4° |
CAS | CBC | CBB | 109.2° | 111.0° |
CAS | CBC | H9 | 109.5° | 109.2° |
CAS | CBC | H10 | 109.5° | 109.2° |
CBC | CAS | H11 | 109.5° | 108.5° |
CBC | CAS | H12 | 109.5° | 108.5° |
CAS | CAR | CAQ | 111.5° | 110.9° |
CAR | CAS | H11 | 109.5° | 108.5° |
CAR | CAS | H12 | 109.5° | 108.4° |
CAS | CAR | H13 | 109.0° | 109.2° |
CAS | CAR | H14 | 109.0° | 109.2° |
CBC | CBB | CBA | 110.1° | 108.5° |
CBC | CBB | H7 | 109.3° | 109.6° |
CBC | CBB | H8 | 109.3° | 109.8° |
CBB | CBC | H9 | 109.5° | 109.1° |
CBB | CBC | H10 | 109.5° | 109.1° |
CAR | CAQ | CAP | 110.6° | 108.5° |
CAQ | CAR | H13 | 109.0° | 109.2° |
CAQ | CAR | H14 | 109.0° | 109.2° |
CAR | CAQ | H15 | 109.2° | 109.6° |
CAR | CAQ | H16 | 109.2° | 109.6° |
CBB | CBA | CAP | 127.3° | 119.9° |
CBB | CBA | NAZ | 113.9° | 119.1° |
CBA | CBB | H7 | 109.3° | 109.6° |
CBA | CBB | H8 | 109.3° | 109.6° |
CAQ | CAP | CBA | 126.3° | 120.2° |
CAQ | CAP | CAO | 114.7° | 119.6° |
CAP | CAQ | H15 | 109.2° | 109.7° |
CAP | CAQ | H16 | 109.2° | 109.7° |
CAP | CBA | NAZ | 118.7° | 121.0° |
CBA | CAP | CAO | 119.0° | 120.1° |
CBA | NAZ | CAY | 121.5° | 122.0° |
CAP | CAO | CAN | 121.2° | 118.3° |
CAP | CAO | H17 | 119.4° | 120.8° |
NAZ | CAY | CAN | 121.6° | 120.2° |
NAZ | CAY | SAX | 130.3° | 129.8° |
CAO | CAN | CAY | 117.9° | 118.4° |
CAO | CAN | CAM | 128.3° | 129.3° |
CAN | CAO | H17 | 119.4° | 120.8° |
CAN | CAY | SAX | 108.1° | 110.0° |
CAY | CAN | CAM | 113.7° | 112.3° |
CAY | SAX | CAL | 95.3° | 92.6° |
CAN | CAM | NAB | 122.4° | 123.0° |
CAN | CAM | CAL | 114.9° | 114.1° |
SAX | CAL | CAM | 108.0° | 111.0° |
SAX | CAL | CAK | 126.6° | 124.5° |
NAB | CAM | CAL | 122.7° | 123.0° |
CAM | NAB | H18 | 109.5° | 120.0° |
CAM | NAB | H19 | 109.5° | 120.0° |
CAM | CAL | CAK | 125.4° | 124.5° |
CAL | CAK | OAA | 121.1° | 120.0° |
CAL | CAK | NAJ | 116.9° | 120.0° |
OAA | CAK | NAJ | 121.9° | 120.0° |
CAK | NAJ | CAI | 120.0° | 120.0° |
CAK | NAJ | H6 | 120.0° | 120.0° |
NAJ | CAI | NAH | 123.9° | 126.1° |
NAJ | CAI | SAW | 127.3° | 126.1° |
CAI | NAJ | H6 | 120.0° | 120.0° |
NAH | CAI | SAW | 108.8° | 107.8° |
CAI | NAH | NAG | 115.9° | 117.7° |
CAI | SAW | CAF | 90.3° | 89.0° |
NAH | NAG | CAF | 115.5° | 117.7° |
SAW | CAF | NAG | 109.5° | 107.8° |
SAW | CAF | CAE | 125.4° | 126.1° |
NAG | CAF | CAE | 125.0° | 126.1° |
CAF | CAE | CAV | 119.5° | 120.2° |
CAF | CAE | CAD | 121.3° | 120.1° |
CAV | CAE | CAD | 119.2° | 119.7° |
CAE | CAV | CAU | 120.8° | 119.9° |
CAE | CAV | H5 | 119.6° | 120.0° |
CAE | CAD | CAC | 120.1° | 119.8° |
CAE | CAD | H1 | 120.0° | 120.1° |
CAV | CAU | CAT | 119.8° | 120.2° |
CAV | CAU | H4 | 120.1° | 119.9° |
CAU | CAV | H5 | 119.6° | 120.1° |
CAD | CAC | CAT | 120.5° | 120.2° |
CAC | CAD | H1 | 119.9° | 120.0° |
CAD | CAC | H2 | 119.8° | 119.9° |
CAU | CAT | CAC | 119.6° | 120.3° |
CAU | CAT | H3 | 120.2° | 119.9° |
CAT | CAU | H4 | 120.1° | 119.9° |
CAT | CAC | H2 | 119.8° | 119.9° |
CAC | CAT | H3 | 120.2° | 119.9° |
H7 | CBB | H8 | 109.5° | 109.6° |
H9 | CBC | H10 | 109.5° | 109.2° |
H11 | CAS | H12 | 109.5° | 108.3° |
H13 | CAR | H14 | 109.5° | 109.1° |
H15 | CAQ | H16 | 109.5° | 109.8° |
H18 | NAB | H19 | 109.5° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CBC | CAS | CAR | H11 | 120.0° | 121.3° |
CBC | CAS | CAR | H12 | 120.0° | 121.3° |
CAS | CBC | CBB | H9 | 120.0° | 120.4° |
CAS | CBC | CBB | H10 | 119.9° | 120.4° |
CBC | CAS | CAR | CAQ | 79.1° | 68.1° |
CAS | CBC | CBB | CBA | 81.3° | 85.8° |
CAS | CBC | CBB | H7 | 38.8° | 33.9° |
CAS | CBC | CBB | H8 | 158.7° | 154.5° |
CAS | CBC | H9 | H10 | 120.1° | 119.3° |
CBC | CAS | H11 | H12 | 120.1° | 117.6° |
CBC | CAS | CAR | H13 | 41.2° | 171.5° |
CBC | CAS | CAR | H14 | 160.6° | 52.2° |
CAR | CAS | CBC | CBB | 80.8° | 68.3° |
CAS | CAR | CAQ | H13 | 120.3° | 120.4° |
CAS | CAR | CAQ | H14 | 120.3° | 120.4° |
CAS | CAR | CAQ | CAP | 77.1° | 85.6° |
CAR | CAS | CBC | H9 | 159.2° | 171.3° |
CAR | CAS | CBC | H10 | 39.1° | 52.0° |
CAR | CAS | H11 | H12 | 120.1° | 117.5° |
CAS | CAR | H13 | H14 | 119.1° | 119.3° |
CAS | CAR | CAQ | H15 | 162.7° | 34.1° |
CAS | CAR | CAQ | H16 | 43.0° | 154.7° |
CBC | CBB | CBA | H7 | 120.1° | 119.7° |
CBC | CBB | CBA | H8 | 120.1° | 119.9° |
CBC | CBB | CBA | CAP | 59.2° | 70.4° |
CBC | CBB | CBA | NAZ | 120.7° | 109.5° |
CBC | CBB | H7 | H8 | 119.7° | 120.6° |
CBB | CBC | H9 | H10 | 120.1° | 119.2° |
CBB | CBC | CAS | H11 | 159.2° | 53.0° |
CBB | CBC | CAS | H12 | 39.2° | 170.5° |
CAR | CAQ | CAP | H15 | 120.2° | 119.7° |
CAR | CAQ | CAP | H16 | 120.1° | 119.7° |
CAR | CAQ | CAP | CBA | 56.8° | 70.9° |
CAR | CAQ | CAP | CAO | 123.3° | 109.4° |
CAQ | CAR | CAS | H11 | 161.0° | 53.2° |
CAQ | CAR | CAS | H12 | 40.9° | 170.6° |
CAQ | CAR | H13 | H14 | 119.1° | 119.3° |
CAR | CAQ | H15 | H16 | 119.5° | 120.5° |
CBB | CBA | CAP | CAQ | 0.1° | 0.3° |
CBB | CBA | CAP | NAZ | 179.9° | 179.9° |
CBB | CBA | CAP | CAO | 180.0° | 180.0° |
CBB | CBA | NAZ | CAY | 180.0° | 179.9° |
CBA | CBB | H7 | H8 | 119.7° | 120.4° |
CBA | CBB | CBC | H9 | 158.8° | 153.8° |
CBA | CBB | CBC | H10 | 38.7° | 34.6° |
CAQ | CAP | CBA | CAO | 179.8° | 179.7° |
CAQ | CAP | CBA | NAZ | 180.0° | 179.7° |
CAQ | CAP | CAO | CAN | 180.0° | 179.6° |
CAP | CAQ | CAR | H13 | 43.2° | 154.0° |
CAP | CAQ | CAR | H14 | 162.6° | 34.8° |
CAP | CAQ | H15 | H16 | 119.5° | 120.6° |
CAQ | CAP | CAO | H17 | 0.0° | 0.4° |
CAP | CBA | NAZ | CAY | 0.2° | 0.2° |
CBA | CAP | CAO | CAN | 0.2° | 0.1° |
CAP | CBA | CBB | H7 | 60.9° | 49.3° |
CAP | CBA | CBB | H8 | 179.3° | 169.6° |
CBA | CAP | CAQ | H15 | 177.0° | 48.8° |
CBA | CAP | CAQ | H16 | 63.3° | 169.4° |
CBA | CAP | CAO | H17 | 179.8° | 179.9° |
NAZ | CBA | CAP | CAO | 0.2° | 0.0° |
CBA | NAZ | CAY | CAN | 0.2° | 0.1° |
CBA | NAZ | CAY | SAX | 179.9° | 179.5° |
NAZ | CBA | CBB | H7 | 119.3° | 130.8° |
NAZ | CBA | CBB | H8 | 0.6° | 10.4° |
CAP | CAO | CAN | H17 | 180.0° | 180.0° |
CAP | CAO | CAN | CAY | 0.2° | 0.2° |
CAP | CAO | CAN | CAM | 180.0° | 179.7° |
CAO | CAP | CAQ | H15 | 3.2° | 131.0° |
CAO | CAP | CAQ | H16 | 116.5° | 10.3° |
NAZ | CAY | CAN | CAO | 0.2° | 0.1° |
NAZ | CAY | CAN | SAX | 179.9° | 179.7° |
NAZ | CAY | CAN | CAM | 180.0° | 179.8° |
NAZ | CAY | SAX | CAL | 179.8° | 179.6° |
CAO | CAN | CAY | CAM | 179.8° | 179.9° |
CAO | CAN | CAY | SAX | 179.9° | 179.8° |
CAO | CAN | CAM | NAB | 0.2° | 0.1° |
CAO | CAN | CAM | CAL | 179.6° | 179.5° |
CAN | CAY | SAX | CAL | 0.2° | 0.1° |
CAY | CAN | CAM | NAB | 180.0° | 180.0° |
CAY | CAN | CAM | CAL | 0.2° | 0.4° |
CAY | CAN | CAO | H17 | 179.8° | 179.8° |
SAX | CAY | CAN | CAM | 0.0° | 0.2° |
CAY | SAX | CAL | CAM | 0.4° | 0.3° |
CAY | SAX | CAL | CAK | 179.0° | 179.9° |
CAN | CAM | CAL | SAX | 0.4° | 0.5° |
CAN | CAM | NAB | CAL | 179.7° | 179.5° |
CAN | CAM | CAL | CAK | 179.1° | 179.8° |
CAM | CAN | CAO | H17 | 0.0° | 0.3° |
CAN | CAM | NAB | H18 | 180.0° | 0.1° |
CAN | CAM | NAB | H19 | 60.0° | 180.0° |
SAX | CAL | CAM | NAB | 179.9° | 180.0° |
SAX | CAL | CAM | CAK | 178.7° | 179.8° |
SAX | CAL | CAK | OAA | 179.3° | 180.0° |
SAX | CAL | CAK | NAJ | 2.1° | 0.0° |
NAB | CAM | CAL | CAK | 1.2° | 0.2° |
CAM | NAB | H18 | H19 | 120.0° | 179.9° |
CAM | CAL | CAK | OAA | 0.9° | 0.3° |
CAM | CAL | CAK | NAJ | 176.3° | 179.7° |
CAL | CAM | NAB | H18 | 0.3° | 179.5° |
CAL | CAM | NAB | H19 | 120.3° | 0.5° |
CAL | CAK | OAA | NAJ | 177.1° | 180.0° |
CAL | CAK | NAJ | CAI | 176.5° | 180.0° |
CAL | CAK | NAJ | H6 | 3.5° | 0.1° |
OAA | CAK | NAJ | CAI | 0.8° | 0.0° |
OAA | CAK | NAJ | H6 | 179.3° | 180.0° |
CAK | NAJ | CAI | H6 | 180.0° | 180.0° |
CAK | NAJ | CAI | NAH | 176.9° | 0.0° |
CAK | NAJ | CAI | SAW | 4.6° | 179.9° |
NAJ | CAI | NAH | SAW | 178.8° | 179.9° |
NAJ | CAI | NAH | NAG | 179.2° | 180.0° |
NAJ | CAI | SAW | CAF | 179.1° | 179.9° |
NAH | CAI | SAW | CAF | 0.4° | 0.2° |
CAI | NAH | NAG | CAF | 0.2° | 0.2° |
NAH | CAI | NAJ | H6 | 3.1° | 179.9° |
SAW | CAI | NAH | NAG | 0.4° | 0.1° |
CAI | SAW | CAF | NAG | 0.3° | 0.3° |
CAI | SAW | CAF | CAE | 179.8° | 180.0° |
SAW | CAI | NAJ | H6 | 175.4° | 0.2° |
NAH | NAG | CAF | SAW | 0.1° | 0.3° |
NAH | NAG | CAF | CAE | 179.7° | 180.0° |
SAW | CAF | NAG | CAE | 179.6° | 179.7° |
SAW | CAF | CAE | CAV | 22.8° | 180.0° |
SAW | CAF | CAE | CAD | 157.9° | 0.5° |
NAG | CAF | CAE | CAV | 156.7° | 0.3° |
NAG | CAF | CAE | CAD | 22.6° | 179.1° |
CAF | CAE | CAV | CAD | 179.3° | 179.5° |
CAF | CAE | CAV | CAU | 179.7° | 180.0° |
CAF | CAE | CAD | CAC | 179.7° | 180.0° |
CAF | CAE | CAD | H1 | 0.3° | 0.3° |
CAF | CAE | CAV | H5 | 0.3° | 0.2° |
CAE | CAV | CAU | H5 | 180.0° | 179.8° |
CAV | CAE | CAD | CAC | 0.4° | 0.5° |
CAE | CAV | CAU | CAT | 0.2° | 0.3° |
CAV | CAE | CAD | H1 | 179.6° | 179.7° |
CAE | CAV | CAU | H4 | 179.8° | 179.7° |
CAD | CAE | CAV | CAU | 0.4° | 0.5° |
CAE | CAD | CAC | H1 | 180.0° | 179.7° |
CAE | CAD | CAC | CAT | 0.2° | 0.3° |
CAE | CAD | CAC | H2 | 179.8° | 179.8° |
CAD | CAE | CAV | H5 | 179.6° | 179.7° |
CAV | CAU | CAT | H4 | 180.0° | 179.9° |
CAV | CAU | CAT | CAC | 0.0° | 0.0° |
CAV | CAU | CAT | H3 | 180.0° | 180.0° |
CAD | CAC | CAT | CAU | 0.0° | 0.0° |
CAD | CAC | CAT | H2 | 180.0° | 179.9° |
CAD | CAC | CAT | H3 | 180.0° | 180.0° |
CAU | CAT | CAC | H3 | 180.0° | 180.0° |
CAU | CAT | CAC | H2 | 180.0° | 179.9° |
CAT | CAU | CAV | H5 | 179.8° | 179.9° |
CAT | CAC | CAD | H1 | 179.8° | 180.0° |
CAC | CAT | CAU | H4 | 180.0° | 179.9° |
H1 | CAD | CAC | H2 | 0.2° | 0.1° |
H2 | CAC | CAT | H3 | 0.0° | 0.1° |
H3 | CAT | CAU | H4 | 0.0° | 0.1° |
H4 | CAU | CAV | H5 | 0.2° | 0.1° |
H7 | CBB | CBC | H9 | 81.2° | 86.5° |
H7 | CBB | CBC | H10 | 158.7° | 154.3° |
H8 | CBB | CBC | H9 | 38.7° | 34.1° |
H8 | CBB | CBC | H10 | 81.4° | 85.2° |
H9 | CBC | CAS | H11 | 39.3° | 67.4° |
H9 | CBC | CAS | H12 | 80.8° | 50.1° |
H10 | CBC | CAS | H11 | 80.8° | 173.3° |
H10 | CBC | CAS | H12 | 159.1° | 69.2° |
H11 | CAS | CAR | H13 | 78.8° | 67.2° |
H11 | CAS | CAR | H14 | 40.7° | 173.6° |
H12 | CAS | CAR | H13 | 161.2° | 50.2° |
H12 | CAS | CAR | H14 | 79.4° | 69.0° |
H13 | CAR | CAQ | H15 | 77.0° | 86.3° |
H13 | CAR | CAQ | H16 | 163.4° | 34.3° |
H14 | CAR | CAQ | H15 | 42.4° | 154.5° |
H14 | CAR | CAQ | H16 | 77.2° | 84.9° |