AQE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CAM | NAN | sing | 1.32Å | 1.36Å | Aromatic |
CAM | CAL | doub | 1.34Å | 1.36Å | Aromatic |
NAN | CAJ | doub | 1.30Å | 1.34Å | Aromatic |
CAL | SAK | sing | 1.76Å | 1.75Å | Aromatic |
CAB | CAA | doub | 1.36Å | 1.34Å | Aromatic |
CAB | NAC | sing | 1.37Å | 1.34Å | Aromatic |
CAJ | CAA | sing | 1.48Å | 1.39Å | |
CAJ | SAK | sing | 1.76Å | 1.74Å | Aromatic |
CAA | CAE | sing | 1.47Å | 1.42Å | Aromatic |
NAC | CAD | sing | 1.38Å | 1.32Å | Aromatic |
CAE | CAD | doub | 1.40Å | 1.39Å | Aromatic |
CAE | CAF | sing | 1.40Å | 1.39Å | Aromatic |
CAQ | CAP | sing | 1.53Å | 1.55Å | |
CAQ | CAR | sing | 1.53Å | 1.56Å | |
CAD | NAI | sing | 1.33Å | 1.34Å | Aromatic |
CAP | NAO | sing | 1.47Å | 1.50Å | |
NAI | CAH | doub | 1.32Å | 1.32Å | Aromatic |
CAF | NAO | sing | 1.39Å | 1.39Å | |
CAF | CAG | doub | 1.39Å | 1.41Å | Aromatic |
NAO | CAY | sing | 1.47Å | 1.50Å | |
CAR | CAS | sing | 1.53Å | 1.53Å | |
CAX | CAS | sing | 1.53Å | 1.55Å | |
CAX | CAW | sing | 1.53Å | 1.56Å | |
CAH | CAG | sing | 1.38Å | 1.39Å | Aromatic |
CAS | CAY | sing | 1.53Å | 1.55Å | |
CAS | NAT | sing | 1.47Å | 1.48Å | |
CAW | CAV | sing | 1.53Å | 1.54Å | |
NAT | CAU | sing | 1.47Å | 1.50Å | |
CAV | CAU | sing | 1.53Å | 1.55Å | |
CAM | H1 | sing | 1.08Å | 1.08Å | |
CAL | H2 | sing | 1.08Å | 1.08Å | |
CAB | H3 | sing | 1.08Å | 1.08Å | |
NAC | H4 | sing | 0.97Å | 1.00Å | |
CAH | H5 | sing | 1.08Å | 1.08Å | |
CAG | H6 | sing | 1.08Å | 1.08Å | |
CAY | H7 | sing | 1.09Å | 1.10Å | |
CAY | H8 | sing | 1.09Å | 1.10Å | |
CAP | H9 | sing | 1.09Å | 1.10Å | |
CAP | H10 | sing | 1.09Å | 1.10Å | |
CAQ | H11 | sing | 1.09Å | 1.10Å | |
CAQ | H12 | sing | 1.09Å | 1.10Å | |
CAR | H13 | sing | 1.09Å | 1.10Å | |
CAR | H14 | sing | 1.09Å | 1.10Å | |
CAX | H15 | sing | 1.09Å | 1.10Å | |
CAX | H16 | sing | 1.09Å | 1.10Å | |
CAW | H17 | sing | 1.09Å | 1.10Å | |
CAW | H18 | sing | 1.09Å | 1.10Å | |
CAV | H19 | sing | 1.09Å | 1.10Å | |
CAV | H20 | sing | 1.09Å | 1.10Å | |
CAU | H21 | sing | 1.09Å | 1.10Å | |
CAU | H22 | sing | 1.09Å | 1.10Å | |
NAT | H23 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
NAN | CAM | CAL | 114.7° | 115.8° |
CAM | NAN | CAJ | 116.9° | 117.0° |
NAN | CAM | H1 | 122.7° | 122.1° |
CAM | CAL | SAK | 107.7° | 108.3° |
CAL | CAM | H1 | 122.6° | 122.1° |
CAM | CAL | H2 | 126.1° | 125.8° |
NAN | CAJ | CAA | 130.2° | 125.5° |
NAN | CAJ | SAK | 107.1° | 109.0° |
CAL | SAK | CAJ | 93.3° | 89.8° |
SAK | CAL | H2 | 126.2° | 125.9° |
CAA | CAB | NAC | 109.4° | 109.6° |
CAB | CAA | CAJ | 122.7° | 126.8° |
CAB | CAA | CAE | 107.2° | 106.5° |
CAA | CAB | H3 | 125.3° | 125.2° |
CAB | NAC | CAD | 109.5° | 110.3° |
NAC | CAB | H3 | 125.3° | 125.2° |
CAB | NAC | H4 | 125.3° | 124.8° |
CAA | CAJ | SAK | 121.6° | 125.5° |
CAJ | CAA | CAE | 129.4° | 126.7° |
CAA | CAE | CAD | 104.9° | 106.3° |
CAA | CAE | CAF | 137.7° | 134.2° |
NAC | CAD | CAE | 108.8° | 107.3° |
NAC | CAD | NAI | 127.2° | 132.9° |
CAD | NAC | H4 | 125.2° | 124.8° |
CAD | CAE | CAF | 117.5° | 119.5° |
CAE | CAD | NAI | 123.9° | 119.8° |
CAE | CAF | NAO | 123.7° | 121.0° |
CAE | CAF | CAG | 117.8° | 117.9° |
CAP | CAQ | CAR | 107.8° | 109.3° |
CAQ | CAP | NAO | 116.8° | 109.6° |
CAQ | CAP | H9 | 107.6° | 109.4° |
CAQ | CAP | H10 | 107.6° | 109.5° |
CAP | CAQ | H11 | 109.9° | 109.5° |
CAP | CAQ | H12 | 109.9° | 109.4° |
CAQ | CAR | CAS | 111.1° | 109.2° |
CAR | CAQ | H11 | 109.9° | 109.5° |
CAR | CAQ | H12 | 109.9° | 109.5° |
CAQ | CAR | H13 | 109.1° | 109.6° |
CAQ | CAR | H14 | 109.1° | 109.6° |
CAD | NAI | CAH | 119.3° | 121.9° |
CAP | NAO | CAF | 116.1° | 111.0° |
CAP | NAO | CAY | 117.0° | 111.2° |
NAO | CAP | H9 | 107.6° | 109.5° |
NAO | CAP | H10 | 107.6° | 109.5° |
NAI | CAH | CAG | 121.2° | 121.6° |
NAI | CAH | H5 | 119.4° | 119.2° |
NAO | CAF | CAG | 118.0° | 121.0° |
CAF | NAO | CAY | 118.4° | 111.0° |
CAF | CAG | CAH | 120.3° | 119.2° |
CAF | CAG | H6 | 119.9° | 120.4° |
NAO | CAY | CAS | 112.3° | 109.5° |
NAO | CAY | H7 | 108.7° | 109.5° |
NAO | CAY | H8 | 108.8° | 109.5° |
CAR | CAS | CAX | 110.4° | 109.4° |
CAR | CAS | CAY | 113.8° | 109.3° |
CAR | CAS | NAT | 102.1° | 109.5° |
CAS | CAR | H13 | 109.1° | 109.5° |
CAS | CAR | H14 | 109.1° | 109.5° |
CAS | CAX | CAW | 113.4° | 109.3° |
CAX | CAS | CAY | 109.2° | 109.5° |
CAX | CAS | NAT | 110.3° | 109.5° |
CAS | CAX | H15 | 108.5° | 109.5° |
CAS | CAX | H16 | 108.5° | 109.5° |
CAX | CAW | CAV | 110.1° | 109.1° |
CAW | CAX | H15 | 108.5° | 109.5° |
CAW | CAX | H16 | 108.5° | 109.6° |
CAX | CAW | H17 | 109.3° | 109.5° |
CAX | CAW | H18 | 109.3° | 109.5° |
CAG | CAH | H5 | 119.4° | 119.2° |
CAH | CAG | H6 | 119.9° | 120.4° |
CAY | CAS | NAT | 110.9° | 109.6° |
CAS | CAY | H7 | 108.8° | 109.5° |
CAS | CAY | H8 | 108.8° | 109.5° |
CAS | NAT | CAU | 111.8° | 111.2° |
CAS | NAT | H23 | 108.9° | 111.0° |
CAW | CAV | CAU | 112.5° | 109.3° |
CAV | CAW | H17 | 109.3° | 109.5° |
CAV | CAW | H18 | 109.3° | 109.5° |
CAW | CAV | H19 | 108.7° | 109.5° |
CAW | CAV | H20 | 108.7° | 109.5° |
NAT | CAU | CAV | 110.8° | 109.5° |
NAT | CAU | H21 | 109.1° | 109.5° |
NAT | CAU | H22 | 109.1° | 109.5° |
CAU | NAT | H23 | 108.9° | 111.0° |
CAU | CAV | H19 | 108.7° | 109.5° |
CAU | CAV | H20 | 108.7° | 109.5° |
CAV | CAU | H21 | 109.1° | 109.4° |
CAV | CAU | H22 | 109.1° | 109.4° |
H7 | CAY | H8 | 109.5° | 109.4° |
H9 | CAP | H10 | 109.5° | 109.4° |
H11 | CAQ | H12 | 109.5° | 109.6° |
H13 | CAR | H14 | 109.4° | 109.5° |
H15 | CAX | H16 | 109.5° | 109.6° |
H17 | CAW | H18 | 109.5° | 109.6° |
H19 | CAV | H20 | 109.5° | 109.5° |
H21 | CAU | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
NAN | CAM | CAL | H1 | 180.0° | 179.9° |
NAN | CAM | CAL | SAK | 1.2° | 0.0° |
CAM | NAN | CAJ | CAA | 173.8° | 180.0° |
CAM | NAN | CAJ | SAK | 5.9° | 0.0° |
NAN | CAM | CAL | H2 | 178.8° | 180.0° |
CAL | CAM | NAN | CAJ | 3.3° | 0.0° |
CAM | CAL | SAK | H2 | 180.0° | 180.0° |
CAM | CAL | SAK | CAJ | 3.8° | 0.0° |
NAN | CAJ | SAK | CAL | 5.4° | 0.0° |
NAN | CAJ | CAA | CAB | 43.8° | 80.7° |
NAN | CAJ | CAA | SAK | 166.4° | 180.0° |
NAN | CAJ | CAA | CAE | 146.4° | 99.5° |
CAJ | NAN | CAM | H1 | 176.8° | 180.0° |
CAL | SAK | CAJ | CAA | 174.6° | 180.0° |
SAK | CAL | CAM | H1 | 178.8° | 180.0° |
CAA | CAB | NAC | H3 | 180.0° | 180.0° |
CAB | CAA | CAJ | CAE | 169.8° | 179.8° |
CAB | CAA | CAJ | SAK | 122.6° | 99.3° |
CAA | CAB | NAC | CAD | 4.6° | 0.1° |
CAB | CAA | CAE | CAD | 1.5° | 0.2° |
CAB | CAA | CAE | CAF | 179.7° | 179.7° |
CAA | CAB | NAC | H4 | 175.4° | 180.0° |
NAC | CAB | CAA | CAJ | 175.4° | 180.0° |
NAC | CAB | CAA | CAE | 3.7° | 0.2° |
CAB | NAC | CAD | H4 | 180.0° | 179.8° |
CAB | NAC | CAD | CAE | 3.6° | 0.0° |
CAB | NAC | CAD | NAI | 179.1° | 179.8° |
CAJ | CAA | CAE | CAD | 172.5° | 180.0° |
CAJ | CAA | CAE | CAF | 8.7° | 0.1° |
CAJ | CAA | CAB | H3 | 4.6° | 0.0° |
SAK | CAJ | CAA | CAE | 47.2° | 80.5° |
CAJ | SAK | CAL | H2 | 176.2° | 180.0° |
CAA | CAE | CAD | NAC | 1.3° | 0.1° |
CAA | CAE | CAD | CAF | 179.1° | 179.9° |
CAA | CAE | CAD | NAI | 178.7° | 180.0° |
CAA | CAE | CAF | NAO | 6.2° | 0.1° |
CAA | CAE | CAF | CAG | 177.8° | 179.9° |
CAE | CAA | CAB | H3 | 176.4° | 179.8° |
NAC | CAD | CAE | NAI | 177.4° | 179.9° |
NAC | CAD | CAE | CAF | 177.9° | 179.8° |
NAC | CAD | NAI | CAH | 175.8° | 179.8° |
CAD | NAC | CAB | H3 | 175.4° | 179.8° |
CAE | CAD | NAI | CAH | 1.1° | 0.0° |
CAD | CAE | CAF | NAO | 172.6° | 180.0° |
CAD | CAE | CAF | CAG | 1.0° | 0.0° |
CAE | CAD | NAC | H4 | 176.5° | 179.8° |
CAF | CAE | CAD | NAI | 0.4° | 0.1° |
CAE | CAF | NAO | CAP | 47.9° | 76.1° |
CAE | CAF | NAO | CAG | 171.6° | 180.0° |
CAE | CAF | NAO | CAY | 164.9° | 159.7° |
CAE | CAF | CAG | CAH | 0.1° | 0.0° |
CAE | CAF | CAG | H6 | 179.9° | 180.0° |
CAP | CAQ | CAR | H11 | 119.7° | 119.9° |
CAP | CAQ | CAR | H12 | 119.7° | 119.9° |
CAQ | CAP | NAO | H9 | 121.0° | 120.0° |
CAQ | CAP | NAO | H10 | 121.1° | 120.0° |
CAQ | CAP | NAO | CAF | 169.1° | 174.2° |
CAQ | CAP | NAO | CAY | 43.3° | 61.7° |
CAP | CAQ | CAR | CAS | 56.3° | 57.6° |
CAQ | CAP | H9 | H10 | 116.7° | 119.9° |
CAP | CAQ | H11 | H12 | 120.8° | 120.0° |
CAP | CAQ | CAR | H13 | 64.0° | 62.3° |
CAP | CAQ | CAR | H14 | 176.5° | 177.5° |
CAR | CAQ | CAP | NAO | 50.0° | 59.2° |
CAQ | CAR | CAS | H13 | 120.3° | 119.9° |
CAQ | CAR | CAS | H14 | 120.3° | 119.9° |
CAQ | CAR | CAS | CAX | 65.7° | 62.2° |
CAQ | CAR | CAS | CAY | 57.5° | 57.7° |
CAQ | CAR | CAS | NAT | 177.0° | 177.8° |
CAR | CAQ | CAP | H9 | 171.0° | 60.9° |
CAR | CAQ | CAP | H10 | 71.1° | 179.2° |
CAR | CAQ | H11 | H12 | 120.8° | 120.1° |
CAQ | CAR | H13 | H14 | 119.3° | 120.2° |
CAD | NAI | CAH | CAG | 2.0° | 0.0° |
NAI | CAD | NAC | H4 | 0.8° | 0.0° |
CAD | NAI | CAH | H5 | 178.0° | 180.0° |
CAP | NAO | CAF | CAY | 147.2° | 124.2° |
CAP | NAO | CAF | CAG | 123.7° | 103.9° |
CAP | NAO | CAY | CAS | 39.3° | 61.7° |
CAP | NAO | CAY | H7 | 159.7° | 178.2° |
CAP | NAO | CAY | H8 | 81.1° | 58.3° |
NAO | CAP | H9 | H10 | 116.7° | 120.0° |
NAO | CAP | CAQ | H11 | 169.7° | 179.1° |
NAO | CAP | CAQ | H12 | 69.8° | 60.7° |
NAI | CAH | CAG | CAF | 1.5° | 0.1° |
NAI | CAH | CAG | H5 | 180.0° | 180.0° |
NAI | CAH | CAG | H6 | 178.5° | 180.0° |
NAO | CAF | CAG | CAH | 172.2° | 180.0° |
CAF | NAO | CAY | CAS | 173.8° | 174.2° |
NAO | CAF | CAG | H6 | 7.8° | 0.0° |
CAF | NAO | CAY | H7 | 53.4° | 54.1° |
CAF | NAO | CAY | H8 | 65.8° | 65.8° |
CAF | NAO | CAP | H9 | 48.0° | 65.8° |
CAF | NAO | CAP | H10 | 69.9° | 54.2° |
CAG | CAF | NAO | CAY | 23.5° | 20.2° |
CAF | CAG | CAH | H6 | 180.0° | 180.0° |
CAF | CAG | CAH | H5 | 178.6° | 180.0° |
NAO | CAY | CAS | CAR | 47.1° | 59.2° |
NAO | CAY | CAS | CAX | 76.7° | 60.6° |
NAO | CAY | CAS | H7 | 120.4° | 120.0° |
NAO | CAY | CAS | H8 | 120.4° | 120.0° |
NAO | CAY | CAS | NAT | 161.5° | 179.2° |
NAO | CAY | H7 | H8 | 118.7° | 120.0° |
CAY | NAO | CAP | H9 | 164.3° | 58.3° |
CAY | NAO | CAP | H10 | 77.8° | 178.3° |
CAR | CAS | CAX | CAY | 125.8° | 119.8° |
CAR | CAS | CAX | NAT | 112.1° | 120.0° |
CAR | CAS | CAX | CAW | 166.4° | 60.9° |
CAR | CAS | CAY | NAT | 114.4° | 120.0° |
CAR | CAS | NAT | CAU | 176.2° | 58.3° |
CAR | CAS | CAY | H7 | 167.5° | 179.2° |
CAR | CAS | CAY | H8 | 73.3° | 60.8° |
CAS | CAR | CAQ | H11 | 176.0° | 177.5° |
CAS | CAR | CAQ | H12 | 63.4° | 62.3° |
CAS | CAR | H13 | H14 | 119.3° | 120.1° |
CAR | CAS | CAX | H15 | 45.9° | 59.0° |
CAR | CAS | CAX | H16 | 73.0° | 179.1° |
CAR | CAS | NAT | H23 | 63.5° | 177.6° |
CAS | CAX | CAW | H15 | 120.6° | 119.9° |
CAS | CAX | CAW | H16 | 120.6° | 119.9° |
CAX | CAS | CAY | NAT | 121.7° | 120.2° |
CAS | CAX | CAW | CAV | 49.6° | 57.7° |
CAX | CAS | NAT | CAU | 58.8° | 61.7° |
CAX | CAS | CAY | H7 | 43.7° | 59.4° |
CAX | CAS | CAY | H8 | 162.8° | 179.4° |
CAX | CAS | CAR | H13 | 174.1° | 177.9° |
CAX | CAS | CAR | H14 | 54.6° | 57.8° |
CAS | CAX | H15 | H16 | 118.2° | 120.0° |
CAS | CAX | CAW | H17 | 169.7° | 62.2° |
CAS | CAX | CAW | H18 | 70.5° | 177.6° |
CAX | CAS | NAT | H23 | 179.1° | 62.4° |
CAW | CAX | CAS | CAY | 67.8° | 179.4° |
CAW | CAX | CAS | NAT | 54.3° | 59.2° |
CAX | CAW | CAV | H17 | 120.1° | 119.9° |
CAX | CAW | CAV | H18 | 120.1° | 119.9° |
CAX | CAW | CAV | CAU | 49.8° | 57.6° |
CAW | CAX | H15 | H16 | 118.2° | 120.2° |
CAX | CAW | H17 | H18 | 119.7° | 120.2° |
CAX | CAW | CAV | H19 | 70.6° | 177.6° |
CAX | CAW | CAV | H20 | 170.2° | 62.2° |
CAY | CAS | NAT | CAU | 62.3° | 178.2° |
CAS | CAY | H7 | H8 | 118.7° | 120.0° |
CAY | CAS | CAR | H13 | 62.7° | 62.3° |
CAY | CAS | CAR | H14 | 177.8° | 177.6° |
CAY | CAS | CAX | H15 | 171.7° | 60.7° |
CAY | CAS | CAX | H16 | 52.8° | 59.4° |
CAY | CAS | NAT | H23 | 58.1° | 57.7° |
CAS | NAT | CAU | H23 | 120.3° | 124.1° |
CAS | NAT | CAU | CAV | 59.8° | 61.7° |
NAT | CAS | CAY | H7 | 78.1° | 60.8° |
NAT | CAS | CAY | H8 | 41.1° | 59.2° |
NAT | CAS | CAR | H13 | 56.8° | 57.8° |
NAT | CAS | CAR | H14 | 62.7° | 62.3° |
NAT | CAS | CAX | H15 | 66.3° | 179.1° |
NAT | CAS | CAX | H16 | 174.9° | 60.8° |
CAS | NAT | CAU | H21 | 60.4° | 58.3° |
CAS | NAT | CAU | H22 | 180.0° | 178.3° |
CAW | CAV | CAU | NAT | 55.2° | 59.2° |
CAW | CAV | CAU | H19 | 120.4° | 120.0° |
CAW | CAV | CAU | H20 | 120.4° | 119.9° |
CAV | CAW | CAX | H15 | 71.0° | 177.5° |
CAV | CAW | CAX | H16 | 170.2° | 62.3° |
CAV | CAW | H17 | H18 | 119.7° | 120.2° |
CAW | CAV | H19 | H20 | 118.6° | 120.1° |
CAW | CAV | CAU | H21 | 64.9° | 60.9° |
CAW | CAV | CAU | H22 | 175.4° | 179.2° |
NAT | CAU | CAV | H21 | 120.2° | 120.0° |
NAT | CAU | CAV | H22 | 120.2° | 120.0° |
NAT | CAU | CAV | H19 | 65.2° | 179.2° |
NAT | CAU | CAV | H20 | 175.7° | 60.7° |
NAT | CAU | H21 | H22 | 119.4° | 120.0° |
CAU | CAV | CAW | H17 | 169.9° | 62.2° |
CAU | CAV | CAW | H18 | 70.3° | 177.6° |
CAU | CAV | H19 | H20 | 118.6° | 120.1° |
CAV | CAU | H21 | H22 | 119.4° | 119.9° |
CAV | CAU | NAT | H23 | 179.9° | 62.4° |
H1 | CAM | CAL | H2 | 1.2° | 0.1° |
H3 | CAB | NAC | H4 | 4.5° | 0.0° |
H5 | CAH | CAG | H6 | 1.5° | 0.0° |
H9 | CAP | CAQ | H11 | 69.3° | 59.1° |
H9 | CAP | CAQ | H12 | 51.3° | 179.2° |
H10 | CAP | CAQ | H11 | 48.6° | 60.8° |
H10 | CAP | CAQ | H12 | 169.2° | 59.3° |
H11 | CAQ | CAR | H13 | 55.7° | 57.6° |
H11 | CAQ | CAR | H14 | 63.7° | 62.5° |
H12 | CAQ | CAR | H13 | 176.3° | 177.8° |
H12 | CAQ | CAR | H14 | 56.8° | 57.6° |
H15 | CAX | CAW | H17 | 49.1° | 57.7° |
H15 | CAX | CAW | H18 | 169.0° | 62.6° |
H16 | CAX | CAW | H17 | 69.7° | 177.8° |
H16 | CAX | CAW | H18 | 50.1° | 57.6° |
H17 | CAW | CAV | H19 | 49.5° | 57.8° |
H17 | CAW | CAV | H20 | 69.7° | 177.9° |
H18 | CAW | CAV | H19 | 169.3° | 62.5° |
H18 | CAW | CAV | H20 | 50.2° | 57.7° |
H19 | CAV | CAU | H21 | 174.6° | 59.1° |
H19 | CAV | CAU | H22 | 55.0° | 60.8° |
H20 | CAV | CAU | H21 | 55.5° | 179.2° |
H20 | CAV | CAU | H22 | 64.2° | 59.3° |
H21 | CAU | NAT | H23 | 59.9° | 177.6° |
H22 | CAU | NAT | H23 | 59.7° | 57.6° |