AQD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAO | sing | 1.51Å | 1.56Å | |
| CAT | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | NBA | sing | 1.47Å | 1.43Å | |
| CAH | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAY | sing | 1.53Å | 1.55Å | |
| CAY | NBA | sing | 1.47Å | 1.40Å | |
| CAY | CAZ | sing | 1.54Å | 1.46Å | |
| NBA | CAN | sing | 1.48Å | 1.47Å | |
| CAN | CAM | sing | 1.55Å | 1.63Å | |
| CAZ | CAM | sing | 1.55Å | 1.52Å | |
| CAZ | NAQ | sing | 1.46Å | 1.45Å | |
| NAQ | CAS | sing | 1.35Å | 1.43Å | |
| CAB | OAR | sing | 1.43Å | 1.43Å | |
| OAR | CAW | sing | 1.36Å | 1.42Å | |
| CAS | OAD | doub | 1.22Å | 1.21Å | |
| CAS | CAX | sing | 1.47Å | 1.52Å | |
| CAW | CAX | doub | 1.40Å | 1.39Å | Aromatic |
| CAW | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAV | doub | 1.39Å | 1.40Å | Aromatic |
| CAL | CAU | doub | 1.37Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | NAP | sing | 1.39Å | 1.45Å | |
| CAU | CLA | sing | 1.74Å | 1.76Å | |
| NAP | CAA | sing | 1.47Å | 1.44Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| NAP | H5 | sing | 0.97Å | 1.00Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.08Å | 1.08Å | |
| NAQ | H10 | sing | 0.97Å | 1.00Å | |
| CAZ | H11 | sing | 1.09Å | 1.10Å | |
| CAY | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å | |
| CAO | H21 | sing | 1.09Å | 1.10Å | |
| CAO | H22 | sing | 1.09Å | 1.10Å | |
| CAI | H23 | sing | 1.08Å | 1.08Å | |
| CAG | H24 | sing | 1.08Å | 1.08Å | |
| CAF | H25 | sing | 1.08Å | 1.08Å | |
| CAH | H26 | sing | 1.08Å | 1.08Å | |
| CAJ | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAG | CAF | 119.9° | 120.0° |
| CAG | CAI | CAT | 119.9° | 120.0° |
| CAG | CAI | H23 | 120.1° | 120.0° |
| CAI | CAG | H24 | 120.0° | 119.9° |
| CAG | CAF | CAH | 120.3° | 120.0° |
| CAF | CAG | H24 | 120.1° | 120.1° |
| CAG | CAF | H25 | 119.9° | 120.0° |
| CAI | CAT | CAO | 119.5° | 120.0° |
| CAI | CAT | CAJ | 120.4° | 120.0° |
| CAT | CAI | H23 | 120.0° | 120.0° |
| CAF | CAH | CAJ | 120.1° | 120.0° |
| CAH | CAF | H25 | 119.9° | 120.0° |
| CAF | CAH | H26 | 119.9° | 120.0° |
| CAO | CAT | CAJ | 120.2° | 120.0° |
| CAT | CAO | NBA | 113.9° | 109.4° |
| CAT | CAO | H21 | 108.3° | 109.5° |
| CAT | CAO | H22 | 108.3° | 109.5° |
| CAT | CAJ | CAH | 119.4° | 120.0° |
| CAT | CAJ | H27 | 120.3° | 120.0° |
| CAO | NBA | CAY | 108.3° | 111.0° |
| CAO | NBA | CAN | 114.3° | 111.0° |
| NBA | CAO | H21 | 108.4° | 109.5° |
| NBA | CAO | H22 | 108.4° | 109.5° |
| CAJ | CAH | H26 | 119.9° | 120.0° |
| CAH | CAJ | H27 | 120.3° | 120.0° |
| CAC | CAY | NBA | 109.4° | 109.9° |
| CAC | CAY | CAZ | 112.6° | 109.9° |
| CAC | CAY | H12 | 108.5° | 110.0° |
| CAY | CAC | H13 | 109.5° | 109.5° |
| CAY | CAC | H14 | 109.5° | 109.5° |
| CAY | CAC | H15 | 109.5° | 109.4° |
| NBA | CAY | CAZ | 105.9° | 107.2° |
| CAY | NBA | CAN | 106.2° | 108.6° |
| NBA | CAY | H12 | 110.6° | 109.9° |
| CAY | CAZ | CAM | 108.2° | 103.0° |
| CAY | CAZ | NAQ | 112.8° | 110.7° |
| CAY | CAZ | H11 | 110.2° | 110.9° |
| CAZ | CAY | H12 | 109.7° | 109.9° |
| NBA | CAN | CAM | 103.4° | 104.8° |
| NBA | CAN | H18 | 110.9° | 110.4° |
| NBA | CAN | H19 | 110.9° | 110.5° |
| CAN | CAM | CAZ | 100.6° | 101.7° |
| CAN | CAM | H16 | 111.6° | 111.0° |
| CAN | CAM | H17 | 111.7° | 111.1° |
| CAM | CAN | H18 | 111.0° | 110.4° |
| CAM | CAN | H19 | 111.0° | 110.3° |
| CAM | CAZ | NAQ | 105.7° | 110.7° |
| CAM | CAZ | H11 | 109.3° | 110.7° |
| CAZ | CAM | H16 | 111.7° | 111.0° |
| CAZ | CAM | H17 | 111.7° | 111.0° |
| CAZ | NAQ | CAS | 115.3° | 120.0° |
| CAZ | NAQ | H10 | 122.3° | 120.0° |
| NAQ | CAZ | H11 | 110.4° | 110.6° |
| NAQ | CAS | OAD | 118.9° | 120.0° |
| NAQ | CAS | CAX | 122.0° | 120.0° |
| CAS | NAQ | H10 | 122.3° | 120.0° |
| CAB | OAR | CAW | 116.3° | 117.0° |
| OAR | CAB | H1 | 109.5° | 109.5° |
| OAR | CAB | H2 | 109.5° | 109.5° |
| OAR | CAB | H3 | 109.5° | 109.5° |
| OAR | CAW | CAX | 118.9° | 120.2° |
| OAR | CAW | CAK | 120.8° | 120.1° |
| OAD | CAS | CAX | 118.9° | 120.0° |
| CAS | CAX | CAW | 120.9° | 120.1° |
| CAS | CAX | CAL | 117.3° | 120.1° |
| CAX | CAW | CAK | 120.3° | 119.7° |
| CAW | CAX | CAL | 121.7° | 119.8° |
| CAW | CAK | CAV | 118.2° | 119.9° |
| CAW | CAK | H4 | 120.9° | 120.1° |
| CAX | CAL | CAU | 118.0° | 120.1° |
| CAX | CAL | H9 | 121.0° | 120.0° |
| CAK | CAV | CAU | 120.9° | 120.2° |
| CAK | CAV | NAP | 119.9° | 119.9° |
| CAV | CAK | H4 | 120.9° | 120.0° |
| CAL | CAU | CAV | 120.9° | 120.3° |
| CAL | CAU | CLA | 119.0° | 119.8° |
| CAU | CAL | H9 | 121.0° | 119.9° |
| CAU | CAV | NAP | 119.2° | 119.9° |
| CAV | CAU | CLA | 120.1° | 119.8° |
| CAV | NAP | CAA | 120.0° | 120.0° |
| CAV | NAP | H5 | 106.7° | 120.1° |
| CAA | NAP | H5 | 106.8° | 119.9° |
| NAP | CAA | H6 | 109.5° | 109.5° |
| NAP | CAA | H7 | 109.5° | 109.4° |
| NAP | CAA | H8 | 109.5° | 109.5° |
| H1 | CAB | H2 | 109.5° | 109.5° |
| H1 | CAB | H3 | 109.4° | 109.5° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.4° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.5° | 109.5° |
| H13 | CAC | H15 | 109.4° | 109.5° |
| H14 | CAC | H15 | 109.5° | 109.5° |
| H16 | CAM | H17 | 109.5° | 110.9° |
| H18 | CAN | H19 | 109.5° | 110.3° |
| H21 | CAO | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAG | CAF | H24 | 180.0° | 180.0° |
| CAG | CAI | CAT | H23 | 180.0° | 180.0° |
| CAI | CAG | CAF | CAH | 0.3° | 0.0° |
| CAG | CAI | CAT | CAO | 179.9° | 180.0° |
| CAG | CAI | CAT | CAJ | 1.1° | 0.3° |
| CAI | CAG | CAF | H25 | 179.7° | 180.0° |
| CAF | CAG | CAI | CAT | 0.9° | 0.0° |
| CAG | CAF | CAH | H25 | 180.0° | 180.0° |
| CAG | CAF | CAH | CAJ | 0.0° | 0.2° |
| CAF | CAG | CAI | H23 | 179.1° | 180.0° |
| CAG | CAF | CAH | H26 | 180.0° | 180.0° |
| CAI | CAT | CAO | CAJ | 178.8° | 179.8° |
| CAI | CAT | CAO | NBA | 106.0° | 89.8° |
| CAI | CAT | CAJ | CAH | 0.8° | 0.5° |
| CAI | CAT | CAO | H21 | 133.3° | 150.2° |
| CAI | CAT | CAO | H22 | 14.6° | 30.2° |
| CAT | CAI | CAG | H24 | 179.1° | 180.0° |
| CAI | CAT | CAJ | H27 | 179.2° | 179.8° |
| CAF | CAH | CAJ | CAT | 0.2° | 0.5° |
| CAF | CAH | CAJ | H26 | 180.0° | 179.8° |
| CAH | CAF | CAG | H24 | 179.6° | 180.0° |
| CAF | CAH | CAJ | H27 | 179.8° | 179.8° |
| CAT | CAO | NBA | H21 | 120.6° | 120.0° |
| CAT | CAO | NBA | H22 | 120.7° | 120.0° |
| CAO | CAT | CAJ | CAH | 179.6° | 179.7° |
| CAT | CAO | NBA | CAY | 153.6° | 170.0° |
| CAT | CAO | NBA | CAN | 35.5° | 69.1° |
| CAT | CAO | H21 | H22 | 117.9° | 120.0° |
| CAO | CAT | CAI | H23 | 0.1° | 0.1° |
| CAO | CAT | CAJ | H27 | 0.4° | 0.0° |
| CAJ | CAT | CAO | NBA | 75.2° | 90.0° |
| CAT | CAJ | CAH | H27 | 180.0° | 179.7° |
| CAJ | CAT | CAO | H21 | 45.5° | 30.0° |
| CAJ | CAT | CAO | H22 | 164.2° | 150.0° |
| CAJ | CAT | CAI | H23 | 178.9° | 179.7° |
| CAT | CAJ | CAH | H26 | 179.7° | 179.7° |
| CAO | NBA | CAY | CAC | 73.7° | 117.3° |
| CAO | NBA | CAY | CAN | 123.2° | 122.3° |
| CAO | NBA | CAY | CAZ | 164.6° | 123.2° |
| CAO | NBA | CAN | CAM | 153.9° | 146.3° |
| CAO | NBA | CAY | H12 | 45.8° | 3.9° |
| CAO | NBA | CAN | H18 | 34.9° | 94.8° |
| CAO | NBA | CAN | H19 | 87.0° | 27.5° |
| NBA | CAO | H21 | H22 | 118.0° | 120.0° |
| CAJ | CAH | CAF | H25 | 180.0° | 179.7° |
| CAC | CAY | NBA | CAZ | 121.7° | 119.4° |
| CAC | CAY | NBA | H12 | 119.5° | 121.2° |
| CAC | CAY | CAZ | H12 | 121.0° | 121.1° |
| CAC | CAY | NBA | CAN | 163.1° | 120.4° |
| CAC | CAY | CAZ | CAM | 150.5° | 97.2° |
| CAC | CAY | CAZ | NAQ | 33.9° | 21.2° |
| CAC | CAY | CAZ | H11 | 90.0° | 144.4° |
| CAY | CAC | H13 | H14 | 120.0° | 120.1° |
| CAY | CAC | H13 | H15 | 120.0° | 119.9° |
| CAY | CAC | H14 | H15 | 120.0° | 120.0° |
| NBA | CAY | CAZ | H12 | 119.5° | 119.4° |
| CAY | NBA | CAN | CAM | 34.6° | 24.0° |
| NBA | CAY | CAZ | CAM | 30.9° | 22.3° |
| NBA | CAY | CAZ | NAQ | 85.7° | 140.7° |
| NBA | CAY | CAZ | H11 | 150.4° | 96.1° |
| NBA | CAY | CAC | H13 | 180.0° | 61.4° |
| NBA | CAY | CAC | H14 | 60.0° | 178.5° |
| NBA | CAY | CAC | H15 | 60.0° | 58.6° |
| CAY | NBA | CAN | H18 | 84.5° | 142.9° |
| CAY | NBA | CAN | H19 | 153.6° | 94.8° |
| CAY | NBA | CAO | H21 | 85.7° | 70.0° |
| CAY | NBA | CAO | H22 | 33.0° | 50.0° |
| CAZ | CAY | NBA | CAN | 41.4° | 0.9° |
| CAY | CAZ | CAM | CAN | 8.6° | 35.6° |
| CAY | CAZ | CAM | NAQ | 121.1° | 118.4° |
| CAY | CAZ | CAM | H11 | 120.0° | 118.6° |
| CAY | CAZ | NAQ | H11 | 123.8° | 123.3° |
| CAY | CAZ | NAQ | CAS | 142.3° | 160.0° |
| CAY | CAZ | NAQ | H10 | 37.7° | 20.0° |
| CAZ | CAY | CAC | H13 | 62.5° | 179.2° |
| CAZ | CAY | CAC | H14 | 57.5° | 60.7° |
| CAZ | CAY | CAC | H15 | 177.5° | 59.2° |
| CAY | CAZ | CAM | H16 | 109.9° | 82.4° |
| CAY | CAZ | CAM | H17 | 127.2° | 153.8° |
| NBA | CAN | CAM | H18 | 119.0° | 118.8° |
| NBA | CAN | CAM | H19 | 119.0° | 118.9° |
| NBA | CAN | CAM | CAZ | 14.8° | 37.0° |
| CAN | NBA | CAY | H12 | 77.4° | 118.4° |
| NBA | CAN | CAM | H16 | 133.3° | 81.0° |
| NBA | CAN | CAM | H17 | 103.8° | 155.2° |
| NBA | CAN | H18 | H19 | 122.8° | 122.4° |
| CAN | NBA | CAO | H21 | 156.2° | 50.9° |
| CAN | NBA | CAO | H22 | 85.1° | 170.9° |
| CAN | CAM | CAZ | H16 | 118.5° | 118.1° |
| CAN | CAM | CAZ | H17 | 118.6° | 118.2° |
| CAN | CAM | CAZ | NAQ | 112.5° | 154.0° |
| CAN | CAM | CAZ | H11 | 128.7° | 82.9° |
| CAN | CAM | H16 | H17 | 124.1° | 123.9° |
| CAM | CAN | H18 | H19 | 122.8° | 122.2° |
| CAM | CAZ | NAQ | H11 | 118.1° | 123.1° |
| CAM | CAZ | NAQ | CAS | 99.6° | 86.5° |
| CAM | CAZ | NAQ | H10 | 80.4° | 93.6° |
| CAM | CAZ | CAY | H12 | 88.5° | 141.7° |
| CAZ | CAM | H16 | H17 | 124.2° | 123.8° |
| CAZ | CAM | CAN | H18 | 104.2° | 155.9° |
| CAZ | CAM | CAN | H19 | 133.8° | 81.9° |
| CAZ | NAQ | CAS | H10 | 180.0° | 179.9° |
| CAZ | NAQ | CAS | OAD | 0.9° | 0.0° |
| CAZ | NAQ | CAS | CAX | 177.7° | 180.0° |
| NAQ | CAZ | CAY | H12 | 154.9° | 99.9° |
| NAQ | CAZ | CAM | H16 | 129.0° | 35.9° |
| NAQ | CAZ | CAM | H17 | 6.1° | 87.8° |
| NAQ | CAS | OAD | CAX | 176.9° | 180.0° |
| NAQ | CAS | CAX | CAW | 13.1° | 180.0° |
| NAQ | CAS | CAX | CAL | 163.6° | 0.2° |
| CAS | NAQ | CAZ | H11 | 18.5° | 36.6° |
| CAB | OAR | CAW | CAX | 158.2° | 180.0° |
| CAB | OAR | CAW | CAK | 19.1° | 0.3° |
| OAR | CAB | H1 | H2 | 120.0° | 120.0° |
| OAR | CAB | H1 | H3 | 120.0° | 120.0° |
| OAR | CAB | H2 | H3 | 120.0° | 120.0° |
| OAR | CAW | CAX | CAS | 3.7° | 0.0° |
| OAR | CAW | CAX | CAK | 177.3° | 179.8° |
| OAR | CAW | CAX | CAL | 179.7° | 179.8° |
| OAR | CAW | CAK | CAV | 179.5° | 180.0° |
| CAW | OAR | CAB | H1 | 180.0° | 60.0° |
| CAW | OAR | CAB | H2 | 60.0° | 180.0° |
| CAW | OAR | CAB | H3 | 60.0° | 60.0° |
| OAR | CAW | CAK | H4 | 0.5° | 0.1° |
| OAD | CAS | CAX | CAW | 170.1° | 0.0° |
| OAD | CAS | CAX | CAL | 13.2° | 179.8° |
| OAD | CAS | NAQ | H10 | 179.1° | 180.0° |
| CAS | CAX | CAW | CAL | 176.6° | 179.8° |
| CAS | CAX | CAW | CAK | 179.0° | 179.7° |
| CAS | CAX | CAL | CAU | 178.2° | 179.8° |
| CAS | CAX | CAL | H9 | 1.8° | 0.1° |
| CAX | CAS | NAQ | H10 | 2.2° | 0.1° |
| CAX | CAW | CAK | CAV | 2.2° | 0.2° |
| CAW | CAX | CAL | CAU | 1.5° | 0.4° |
| CAX | CAW | CAK | H4 | 177.8° | 179.8° |
| CAW | CAX | CAL | H9 | 178.5° | 179.8° |
| CAK | CAW | CAX | CAL | 2.4° | 0.4° |
| CAW | CAK | CAV | H4 | 180.0° | 180.0° |
| CAW | CAK | CAV | CAU | 1.3° | 0.1° |
| CAW | CAK | CAV | NAP | 179.2° | 180.0° |
| CAX | CAL | CAU | H9 | 180.0° | 179.9° |
| CAX | CAL | CAU | CAV | 0.5° | 0.1° |
| CAX | CAL | CAU | CLA | 178.8° | 179.8° |
| CAK | CAV | CAU | CAL | 0.4° | 0.1° |
| CAK | CAV | CAU | NAP | 179.6° | 179.9° |
| CAK | CAV | CAU | CLA | 178.9° | 180.0° |
| CAK | CAV | NAP | CAA | 10.2° | 0.0° |
| CAK | CAV | NAP | H5 | 111.3° | 180.0° |
| CAL | CAU | CAV | CLA | 179.3° | 179.8° |
| CAL | CAU | CAV | NAP | 180.0° | 179.9° |
| CAU | CAV | NAP | CAA | 170.2° | 180.0° |
| CAU | CAV | CAK | H4 | 178.7° | 179.9° |
| CAU | CAV | NAP | H5 | 68.3° | 0.0° |
| CAV | CAU | CAL | H9 | 179.5° | 180.0° |
| NAP | CAV | CAU | CLA | 0.7° | 0.1° |
| CAV | NAP | CAA | H5 | 121.5° | 180.0° |
| NAP | CAV | CAK | H4 | 0.8° | 0.0° |
| CAV | NAP | CAA | H6 | 180.0° | 180.0° |
| CAV | NAP | CAA | H7 | 60.0° | 60.0° |
| CAV | NAP | CAA | H8 | 60.0° | 60.0° |
| CLA | CAU | CAL | H9 | 1.2° | 0.1° |
| NAP | CAA | H6 | H7 | 120.0° | 120.0° |
| NAP | CAA | H6 | H8 | 120.0° | 120.0° |
| NAP | CAA | H7 | H8 | 120.0° | 120.0° |
| H1 | CAB | H2 | H3 | 120.0° | 120.0° |
| H5 | NAP | CAA | H6 | 58.6° | 0.0° |
| H5 | NAP | CAA | H7 | 178.5° | 120.0° |
| H5 | NAP | CAA | H8 | 61.5° | 120.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H10 | NAQ | CAZ | H11 | 161.5° | 143.3° |
| H11 | CAZ | CAY | H12 | 31.0° | 23.3° |
| H11 | CAZ | CAM | H16 | 10.2° | 159.0° |
| H11 | CAZ | CAM | H17 | 112.8° | 35.3° |
| H12 | CAY | CAC | H13 | 59.2° | 59.7° |
| H12 | CAY | CAC | H14 | 179.2° | 60.3° |
| H12 | CAY | CAC | H15 | 60.8° | 179.7° |
| H13 | CAC | H14 | H15 | 120.0° | 120.0° |
| H16 | CAM | CAN | H18 | 14.3° | 37.8° |
| H16 | CAM | CAN | H19 | 107.7° | 160.1° |
| H17 | CAM | CAN | H18 | 137.2° | 86.0° |
| H17 | CAM | CAN | H19 | 15.2° | 36.3° |
| H23 | CAI | CAG | H24 | 0.9° | 0.0° |
| H24 | CAG | CAF | H25 | 0.4° | 0.0° |
| H25 | CAF | CAH | H26 | 0.0° | 0.0° |
| H26 | CAH | CAJ | H27 | 0.2° | 0.0° |
