QTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAC | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAT | sing | 1.39Å | 1.41Å | Aromatic |
| CAH | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAU | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.48Å | 1.40Å | |
| CAT | CAD | doub | 1.39Å | 1.40Å | Aromatic |
| CAU | CAI | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAS | CAR | sing | 1.51Å | 1.43Å | |
| CAS | CAG | doub | 1.38Å | 1.41Å | Aromatic |
| CAR | NAX | sing | 1.47Å | 1.46Å | |
| CAI | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| NAX | CAL | doub | 1.32Å | 1.41Å | Aromatic |
| NAX | CAM | sing | 1.32Å | 1.37Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAV | doub | 1.40Å | 1.41Å | Aromatic |
| CAK | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAV | NAW | sing | 1.39Å | 1.33Å | |
| NAW | CAP | sing | 1.48Å | 1.52Å | |
| NAW | CAQ | sing | 1.49Å | 1.49Å | |
| CAP | CAN | sing | 1.54Å | 1.46Å | |
| CAQ | CAO | sing | 1.55Å | 1.49Å | |
| CAO | CAN | sing | 1.55Å | 1.50Å | |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAQ | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.08Å | 1.08Å | |
| CAM | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| CAD | H19 | sing | 1.08Å | 1.08Å | |
| CAB | H20 | sing | 1.08Å | 1.08Å | |
| CAA | H21 | sing | 1.08Å | 1.08Å | |
| CAC | H22 | sing | 1.08Å | 1.08Å | |
| CAE | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAC | CAA | 120.3° | 120.1° |
| CAC | CAE | CAT | 120.7° | 119.9° |
| CAE | CAC | H22 | 119.9° | 120.0° |
| CAC | CAE | H23 | 119.7° | 120.1° |
| CAC | CAA | CAB | 119.2° | 120.2° |
| CAC | CAA | H21 | 120.4° | 119.9° |
| CAA | CAC | H22 | 119.9° | 119.9° |
| CAE | CAT | CAU | 121.6° | 120.1° |
| CAE | CAT | CAD | 118.4° | 119.8° |
| CAT | CAE | H23 | 119.6° | 120.1° |
| CAF | CAH | CAU | 121.5° | 119.8° |
| CAH | CAF | CAS | 120.6° | 120.2° |
| CAH | CAF | H17 | 119.7° | 119.9° |
| CAF | CAH | H18 | 119.2° | 120.1° |
| CAH | CAU | CAT | 119.6° | 120.1° |
| CAH | CAU | CAI | 118.4° | 119.8° |
| CAU | CAH | H18 | 119.2° | 120.1° |
| CAA | CAB | CAD | 121.3° | 120.1° |
| CAA | CAB | H20 | 119.4° | 120.0° |
| CAB | CAA | H21 | 120.4° | 119.9° |
| CAF | CAS | CAR | 116.4° | 119.9° |
| CAF | CAS | CAG | 118.3° | 120.2° |
| CAS | CAF | H17 | 119.7° | 119.9° |
| CAU | CAT | CAD | 120.0° | 120.1° |
| CAT | CAU | CAI | 122.0° | 120.1° |
| CAT | CAD | CAB | 120.2° | 119.9° |
| CAT | CAD | H19 | 119.9° | 120.1° |
| CAU | CAI | CAG | 120.5° | 119.9° |
| CAU | CAI | H16 | 119.7° | 120.1° |
| CAB | CAD | H19 | 119.9° | 120.0° |
| CAD | CAB | H20 | 119.4° | 119.9° |
| CAR | CAS | CAG | 125.2° | 119.8° |
| CAS | CAR | NAX | 112.9° | 109.4° |
| CAS | CAR | H13 | 108.6° | 109.5° |
| CAS | CAR | H14 | 108.6° | 109.5° |
| CAS | CAG | CAI | 120.6° | 120.1° |
| CAS | CAG | H15 | 119.7° | 119.9° |
| CAR | NAX | CAL | 121.5° | 119.0° |
| CAR | NAX | CAM | 119.0° | 119.1° |
| NAX | CAR | H13 | 108.6° | 109.5° |
| NAX | CAR | H14 | 108.6° | 109.5° |
| CAI | CAG | H15 | 119.7° | 120.0° |
| CAG | CAI | H16 | 119.7° | 120.0° |
| CAL | NAX | CAM | 119.3° | 121.9° |
| NAX | CAL | CAJ | 121.5° | 120.8° |
| NAX | CAL | H12 | 119.2° | 119.6° |
| NAX | CAM | CAK | 119.7° | 120.8° |
| NAX | CAM | H10 | 120.1° | 119.5° |
| CAL | CAJ | CAV | 118.8° | 119.0° |
| CAL | CAJ | H11 | 120.6° | 120.5° |
| CAJ | CAL | H12 | 119.3° | 119.5° |
| CAM | CAK | CAV | 122.0° | 119.1° |
| CAM | CAK | H9 | 119.0° | 120.4° |
| CAK | CAM | H10 | 120.1° | 119.6° |
| CAJ | CAV | CAK | 118.6° | 118.3° |
| CAJ | CAV | NAW | 121.9° | 120.8° |
| CAV | CAJ | H11 | 120.6° | 120.5° |
| CAK | CAV | NAW | 119.5° | 120.9° |
| CAV | CAK | H9 | 119.0° | 120.5° |
| CAV | NAW | CAP | 123.9° | 111.0° |
| CAV | NAW | CAQ | 127.7° | 111.0° |
| CAP | NAW | CAQ | 108.4° | 105.9° |
| NAW | CAP | CAN | 102.7° | 107.0° |
| NAW | CAP | H1 | 111.1° | 109.9° |
| NAW | CAP | H2 | 111.1° | 110.1° |
| NAW | CAQ | CAO | 103.4° | 103.2° |
| NAW | CAQ | H7 | 111.0° | 110.7° |
| NAW | CAQ | H8 | 110.9° | 110.8° |
| CAP | CAN | CAO | 105.3° | 105.2° |
| CAN | CAP | H1 | 111.1° | 109.9° |
| CAN | CAP | H2 | 111.1° | 109.9° |
| CAP | CAN | H3 | 110.5° | 110.3° |
| CAP | CAN | H4 | 110.5° | 110.4° |
| CAQ | CAO | CAN | 102.0° | 102.9° |
| CAQ | CAO | H5 | 111.3° | 110.8° |
| CAQ | CAO | H6 | 111.3° | 110.9° |
| CAO | CAQ | H7 | 110.9° | 110.7° |
| CAO | CAQ | H8 | 111.0° | 110.7° |
| CAO | CAN | H3 | 110.5° | 110.3° |
| CAO | CAN | H4 | 110.5° | 110.4° |
| CAN | CAO | H5 | 111.3° | 110.8° |
| CAN | CAO | H6 | 111.3° | 110.7° |
| H1 | CAP | H2 | 109.5° | 109.9° |
| H3 | CAN | H4 | 109.5° | 110.3° |
| H5 | CAO | H6 | 109.5° | 110.6° |
| H7 | CAQ | H8 | 109.5° | 110.7° |
| H13 | CAR | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAC | CAA | H22 | 180.0° | 179.5° |
| CAC | CAE | CAT | H23 | 180.0° | 179.4° |
| CAE | CAC | CAA | CAB | 0.6° | 0.3° |
| CAC | CAE | CAT | CAU | 179.1° | 179.7° |
| CAC | CAE | CAT | CAD | 1.1° | 0.6° |
| CAE | CAC | CAA | H21 | 179.4° | 179.7° |
| CAA | CAC | CAE | CAT | 1.2° | 0.6° |
| CAC | CAA | CAB | H21 | 180.0° | 180.0° |
| CAC | CAA | CAB | CAD | 0.1° | 0.0° |
| CAC | CAA | CAB | H20 | 179.9° | 180.0° |
| CAA | CAC | CAE | H23 | 178.8° | 180.0° |
| CAE | CAT | CAU | CAH | 41.8° | 0.3° |
| CAE | CAT | CAU | CAD | 179.9° | 179.7° |
| CAE | CAT | CAU | CAI | 137.8° | 179.5° |
| CAE | CAT | CAD | CAB | 0.3° | 0.3° |
| CAE | CAT | CAD | H19 | 179.6° | 179.8° |
| CAT | CAE | CAC | H22 | 178.8° | 180.0° |
| CAF | CAH | CAU | H18 | 180.0° | 180.0° |
| CAH | CAF | CAS | H17 | 180.0° | 179.9° |
| CAF | CAH | CAU | CAT | 179.5° | 180.0° |
| CAF | CAH | CAU | CAI | 0.1° | 0.2° |
| CAH | CAF | CAS | CAR | 178.7° | 180.0° |
| CAH | CAF | CAS | CAG | 0.4° | 0.3° |
| CAU | CAH | CAF | CAS | 0.3° | 0.0° |
| CAH | CAU | CAT | CAI | 179.6° | 179.8° |
| CAH | CAU | CAT | CAD | 138.1° | 180.0° |
| CAH | CAU | CAI | CAG | 0.7° | 0.2° |
| CAH | CAU | CAI | H16 | 179.2° | 179.8° |
| CAU | CAH | CAF | H17 | 179.7° | 180.0° |
| CAA | CAB | CAD | CAT | 0.2° | 0.0° |
| CAA | CAB | CAD | H20 | 180.0° | 180.0° |
| CAA | CAB | CAD | H19 | 179.8° | 180.0° |
| CAB | CAA | CAC | H22 | 179.4° | 179.8° |
| CAF | CAS | CAR | CAG | 178.1° | 179.6° |
| CAF | CAS | CAR | NAX | 168.1° | 90.3° |
| CAF | CAS | CAG | CAI | 1.3° | 0.4° |
| CAF | CAS | CAR | H13 | 71.4° | 149.7° |
| CAF | CAS | CAR | H14 | 47.6° | 29.7° |
| CAF | CAS | CAG | H15 | 178.7° | 179.8° |
| CAS | CAF | CAH | H18 | 179.7° | 180.0° |
| CAU | CAT | CAD | CAB | 179.8° | 180.0° |
| CAT | CAU | CAI | CAG | 179.7° | 180.0° |
| CAT | CAU | CAI | H16 | 0.4° | 0.0° |
| CAT | CAU | CAH | H18 | 0.6° | 0.0° |
| CAU | CAT | CAD | H19 | 0.2° | 0.1° |
| CAU | CAT | CAE | H23 | 0.9° | 0.3° |
| CAD | CAT | CAU | CAI | 42.4° | 0.2° |
| CAT | CAD | CAB | H19 | 180.0° | 179.9° |
| CAT | CAD | CAB | H20 | 179.7° | 180.0° |
| CAD | CAT | CAE | H23 | 178.9° | 180.0° |
| CAU | CAI | CAG | CAS | 1.5° | 0.1° |
| CAU | CAI | CAG | H16 | 180.0° | 180.0° |
| CAU | CAI | CAG | H15 | 178.6° | 180.0° |
| CAI | CAU | CAH | H18 | 179.8° | 179.8° |
| CAD | CAB | CAA | H21 | 179.9° | 180.0° |
| CAS | CAR | NAX | H13 | 120.5° | 120.0° |
| CAS | CAR | NAX | H14 | 120.5° | 120.0° |
| CAR | CAS | CAG | CAI | 179.4° | 180.0° |
| CAS | CAR | NAX | CAL | 103.8° | 90.0° |
| CAS | CAR | NAX | CAM | 80.7° | 90.3° |
| CAS | CAR | H13 | H14 | 118.4° | 120.0° |
| CAR | CAS | CAG | H15 | 0.6° | 0.1° |
| CAR | CAS | CAF | H17 | 1.3° | 0.1° |
| CAG | CAS | CAR | NAX | 10.0° | 90.0° |
| CAS | CAG | CAI | H15 | 180.0° | 179.9° |
| CAG | CAS | CAR | H13 | 110.5° | 30.0° |
| CAG | CAS | CAR | H14 | 130.5° | 150.0° |
| CAS | CAG | CAI | H16 | 178.5° | 180.0° |
| CAG | CAS | CAF | H17 | 179.6° | 179.7° |
| CAR | NAX | CAL | CAM | 175.5° | 179.7° |
| CAR | NAX | CAL | CAJ | 177.6° | 180.0° |
| CAR | NAX | CAM | CAK | 178.0° | 180.0° |
| CAR | NAX | CAM | H10 | 2.0° | 0.0° |
| CAR | NAX | CAL | H12 | 2.4° | 0.0° |
| NAX | CAR | H13 | H14 | 118.4° | 120.0° |
| NAX | CAL | CAJ | H12 | 180.0° | 180.0° |
| CAL | NAX | CAM | CAK | 2.4° | 0.3° |
| NAX | CAL | CAJ | CAV | 0.9° | 0.0° |
| CAL | NAX | CAM | H10 | 177.6° | 179.8° |
| NAX | CAL | CAJ | H11 | 179.1° | 180.0° |
| CAL | NAX | CAR | H13 | 16.7° | 150.0° |
| CAL | NAX | CAR | H14 | 135.7° | 30.0° |
| CAM | NAX | CAL | CAJ | 2.1° | 0.3° |
| NAX | CAM | CAK | H10 | 180.0° | 179.9° |
| NAX | CAM | CAK | CAV | 1.5° | 0.0° |
| NAX | CAM | CAK | H9 | 178.5° | 180.0° |
| CAM | NAX | CAL | H12 | 177.9° | 179.7° |
| CAM | NAX | CAR | H13 | 158.8° | 29.7° |
| CAM | NAX | CAR | H14 | 39.8° | 149.8° |
| CAL | CAJ | CAV | H11 | 180.0° | 180.0° |
| CAL | CAJ | CAV | CAK | 0.0° | 0.2° |
| CAL | CAJ | CAV | NAW | 179.8° | 180.0° |
| CAM | CAK | CAV | CAJ | 0.3° | 0.2° |
| CAM | CAK | CAV | H9 | 180.0° | 180.0° |
| CAM | CAK | CAV | NAW | 179.5° | 180.0° |
| CAJ | CAV | CAK | NAW | 179.9° | 179.7° |
| CAJ | CAV | NAW | CAP | 8.7° | 53.8° |
| CAJ | CAV | NAW | CAQ | 171.7° | 63.6° |
| CAJ | CAV | CAK | H9 | 179.7° | 179.8° |
| CAV | CAJ | CAL | H12 | 179.1° | 180.0° |
| CAK | CAV | NAW | CAP | 171.2° | 125.9° |
| CAK | CAV | NAW | CAQ | 8.4° | 116.7° |
| CAV | CAK | CAM | H10 | 178.4° | 180.0° |
| CAK | CAV | CAJ | H11 | 180.0° | 179.7° |
| CAV | NAW | CAP | CAQ | 179.7° | 120.5° |
| CAV | NAW | CAP | CAN | 170.2° | 145.9° |
| CAV | NAW | CAQ | CAO | 163.4° | 159.8° |
| CAV | NAW | CAP | H1 | 51.3° | 94.7° |
| CAV | NAW | CAP | H2 | 70.8° | 26.5° |
| CAV | NAW | CAQ | H7 | 44.4° | 41.3° |
| CAV | NAW | CAQ | H8 | 77.6° | 81.8° |
| NAW | CAV | CAK | H9 | 0.4° | 0.0° |
| NAW | CAV | CAJ | H11 | 0.1° | 0.0° |
| NAW | CAP | CAN | H1 | 118.9° | 119.4° |
| NAW | CAP | CAN | H2 | 118.9° | 119.5° |
| CAP | NAW | CAQ | CAO | 16.2° | 39.2° |
| NAW | CAP | CAN | CAO | 32.7° | 1.3° |
| NAW | CAP | H1 | H2 | 123.1° | 121.3° |
| NAW | CAP | CAN | H3 | 86.7° | 120.1° |
| NAW | CAP | CAN | H4 | 152.0° | 117.8° |
| CAP | NAW | CAQ | H7 | 135.3° | 79.2° |
| CAP | NAW | CAQ | H8 | 102.8° | 157.7° |
| CAQ | NAW | CAP | CAN | 10.1° | 25.4° |
| NAW | CAQ | CAO | H7 | 119.0° | 118.4° |
| NAW | CAQ | CAO | H8 | 119.0° | 118.5° |
| NAW | CAQ | CAO | CAN | 35.5° | 37.4° |
| CAQ | NAW | CAP | H1 | 129.0° | 144.7° |
| CAQ | NAW | CAP | H2 | 108.8° | 94.1° |
| NAW | CAQ | CAO | H5 | 83.3° | 155.8° |
| NAW | CAQ | CAO | H6 | 154.3° | 81.0° |
| NAW | CAQ | H7 | H8 | 122.8° | 123.2° |
| CAP | CAN | CAO | CAQ | 43.6° | 21.9° |
| CAP | CAN | CAO | H3 | 119.3° | 118.9° |
| CAP | CAN | CAO | H4 | 119.3° | 119.0° |
| CAN | CAP | H1 | H2 | 123.1° | 121.1° |
| CAP | CAN | H3 | H4 | 121.9° | 122.1° |
| CAP | CAN | CAO | H5 | 75.2° | 140.3° |
| CAP | CAN | CAO | H6 | 162.4° | 96.6° |
| CAQ | CAO | CAN | H5 | 118.8° | 118.4° |
| CAQ | CAO | CAN | H6 | 118.8° | 118.5° |
| CAQ | CAO | CAN | H3 | 75.7° | 97.0° |
| CAQ | CAO | CAN | H4 | 163.0° | 141.0° |
| CAQ | CAO | H5 | H6 | 123.5° | 123.4° |
| CAO | CAQ | H7 | H8 | 122.8° | 123.0° |
| CAO | CAN | CAP | H1 | 151.6° | 120.7° |
| CAO | CAN | CAP | H2 | 86.2° | 118.2° |
| CAO | CAN | H3 | H4 | 121.9° | 122.2° |
| CAN | CAO | H5 | H6 | 123.5° | 123.1° |
| CAN | CAO | CAQ | H7 | 154.5° | 81.1° |
| CAN | CAO | CAQ | H8 | 83.5° | 155.9° |
| H1 | CAP | CAN | H3 | 32.2° | 120.5° |
| H1 | CAP | CAN | H4 | 89.0° | 1.6° |
| H2 | CAP | CAN | H3 | 154.4° | 0.6° |
| H2 | CAP | CAN | H4 | 33.1° | 122.7° |
| H3 | CAN | CAO | H5 | 165.5° | 21.5° |
| H3 | CAN | CAO | H6 | 43.1° | 144.5° |
| H4 | CAN | CAO | H5 | 44.2° | 100.6° |
| H4 | CAN | CAO | H6 | 78.2° | 22.5° |
| H5 | CAO | CAQ | H7 | 35.7° | 37.4° |
| H5 | CAO | CAQ | H8 | 157.7° | 85.6° |
| H6 | CAO | CAQ | H7 | 86.7° | 160.6° |
| H6 | CAO | CAQ | H8 | 35.3° | 37.6° |
| H9 | CAK | CAM | H10 | 1.5° | 0.0° |
| H11 | CAJ | CAL | H12 | 0.9° | 0.0° |
| H15 | CAG | CAI | H16 | 1.5° | 0.1° |
| H17 | CAF | CAH | H18 | 0.3° | 0.0° |
| H19 | CAD | CAB | H20 | 0.2° | 0.1° |
| H20 | CAB | CAA | H21 | 0.1° | 0.0° |
| H21 | CAA | CAC | H22 | 0.6° | 0.2° |
| H22 | CAC | CAE | H23 | 1.3° | 0.5° |
