CQT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAS | doub | 1.38Å | 1.36Å | Aromatic |
| CAQ | NAO | sing | 1.32Å | 1.33Å | Aromatic |
| CAS | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| NAO | CAN | doub | 1.33Å | 1.33Å | Aromatic |
| CAR | CAM | sing | 1.48Å | 1.35Å | |
| CAR | CAP | doub | 1.40Å | 1.41Å | Aromatic |
| NAK | CAM | doub | 1.32Å | 1.31Å | Aromatic |
| NAK | NAI | sing | 1.29Å | 1.34Å | Aromatic |
| CAM | NAL | sing | 1.34Å | 1.30Å | Aromatic |
| NAI | NAJ | sing | 1.29Å | 1.31Å | Aromatic |
| NAL | NAJ | doub | 1.29Å | 1.29Å | Aromatic |
| CAN | CAP | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CAT | sing | 1.48Å | 1.42Å | |
| CAT | OAH | doub | 1.22Å | 1.22Å | |
| CAT | NAU | sing | 1.35Å | 1.36Å | |
| NAU | CAG | sing | 1.46Å | 1.46Å | |
| CAG | CAV | sing | 1.53Å | 1.57Å | |
| CAV | CAW | sing | 1.53Å | 1.57Å | |
| CAW | NAF | sing | 1.47Å | 1.50Å | |
| NAF | CAE | sing | 1.47Å | 1.46Å | |
| NAF | CAD | sing | 1.47Å | 1.51Å | |
| CAE | CAA | sing | 1.53Å | 1.51Å | |
| CAD | CAC | sing | 1.53Å | 1.54Å | |
| CAA | OAB | sing | 1.43Å | 1.41Å | |
| CAC | OAB | sing | 1.43Å | 1.44Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.09Å | 1.10Å | |
| CAD | H5 | sing | 1.09Å | 1.10Å | |
| CAD | H6 | sing | 1.09Å | 1.10Å | |
| CAE | H7 | sing | 1.09Å | 1.10Å | |
| CAE | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAV | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.09Å | 1.10Å | |
| CAW | H16 | sing | 1.09Å | 1.10Å | |
| CAW | H17 | sing | 1.09Å | 1.10Å | |
| NAI | H19 | sing | 0.97Å | 1.00Å | |
| NAU | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAS | CAQ | NAO | 122.3° | 121.0° |
| CAQ | CAS | CAR | 119.2° | 119.2° |
| CAS | CAQ | H12 | 118.9° | 119.5° |
| CAQ | CAS | H13 | 120.4° | 120.3° |
| CAQ | NAO | CAN | 121.9° | 121.9° |
| NAO | CAQ | H12 | 118.8° | 119.5° |
| CAS | CAR | CAM | 118.9° | 120.9° |
| CAS | CAR | CAP | 117.5° | 118.2° |
| CAR | CAS | H13 | 120.4° | 120.4° |
| NAO | CAN | CAP | 118.4° | 120.7° |
| NAO | CAN | CAT | 117.8° | 119.7° |
| CAM | CAR | CAP | 123.6° | 120.9° |
| CAR | CAM | NAK | 124.0° | 126.7° |
| CAR | CAM | NAL | 125.6° | 126.6° |
| CAR | CAP | CAN | 120.6° | 118.9° |
| CAR | CAP | H11 | 119.7° | 120.6° |
| CAM | NAK | NAI | 104.3° | 107.8° |
| NAK | CAM | NAL | 110.3° | 106.7° |
| NAK | NAI | NAJ | 109.4° | 109.3° |
| NAK | NAI | H19 | 125.3° | 125.3° |
| CAM | NAL | NAJ | 108.3° | 107.3° |
| NAI | NAJ | NAL | 107.7° | 108.9° |
| NAJ | NAI | H19 | 125.3° | 125.4° |
| CAP | CAN | CAT | 123.8° | 119.7° |
| CAN | CAP | H11 | 119.7° | 120.5° |
| CAN | CAT | OAH | 120.2° | 120.0° |
| CAN | CAT | NAU | 116.7° | 120.1° |
| OAH | CAT | NAU | 122.8° | 119.9° |
| CAT | NAU | CAG | 122.8° | 120.0° |
| CAT | NAU | H20 | 118.6° | 119.9° |
| NAU | CAG | CAV | 113.6° | 109.5° |
| NAU | CAG | H9 | 108.5° | 109.5° |
| NAU | CAG | H10 | 108.4° | 109.5° |
| CAG | NAU | H20 | 118.6° | 120.0° |
| CAG | CAV | CAW | 113.0° | 109.5° |
| CAV | CAG | H9 | 108.4° | 109.5° |
| CAV | CAG | H10 | 108.4° | 109.5° |
| CAG | CAV | H14 | 108.6° | 109.5° |
| CAG | CAV | H15 | 108.6° | 109.4° |
| CAV | CAW | NAF | 113.5° | 109.5° |
| CAW | CAV | H14 | 108.6° | 109.4° |
| CAW | CAV | H15 | 108.6° | 109.5° |
| CAV | CAW | H16 | 108.4° | 109.5° |
| CAV | CAW | H17 | 108.5° | 109.5° |
| CAW | NAF | CAE | 113.7° | 111.0° |
| CAW | NAF | CAD | 113.8° | 111.0° |
| NAF | CAW | H16 | 108.5° | 109.4° |
| NAF | CAW | H17 | 108.5° | 109.5° |
| CAE | NAF | CAD | 108.9° | 110.7° |
| NAF | CAE | CAA | 113.1° | 109.3° |
| NAF | CAE | H7 | 108.6° | 109.5° |
| NAF | CAE | H8 | 108.5° | 109.6° |
| NAF | CAD | CAC | 112.9° | 109.3° |
| NAF | CAD | H5 | 108.6° | 109.5° |
| NAF | CAD | H6 | 108.6° | 109.5° |
| CAE | CAA | OAB | 111.9° | 109.2° |
| CAE | CAA | H1 | 108.9° | 109.5° |
| CAE | CAA | H2 | 108.9° | 109.5° |
| CAA | CAE | H7 | 108.6° | 109.5° |
| CAA | CAE | H8 | 108.6° | 109.5° |
| CAD | CAC | OAB | 109.3° | 109.3° |
| CAD | CAC | H3 | 109.5° | 109.5° |
| CAD | CAC | H4 | 109.5° | 109.5° |
| CAC | CAD | H5 | 108.6° | 109.5° |
| CAC | CAD | H6 | 108.6° | 109.5° |
| CAA | OAB | CAC | 112.6° | 113.7° |
| OAB | CAA | H1 | 108.9° | 109.5° |
| OAB | CAA | H2 | 108.9° | 109.5° |
| OAB | CAC | H3 | 109.5° | 109.5° |
| OAB | CAC | H4 | 109.5° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.6° |
| H3 | CAC | H4 | 109.4° | 109.5° |
| H5 | CAD | H6 | 109.5° | 109.5° |
| H7 | CAE | H8 | 109.5° | 109.5° |
| H9 | CAG | H10 | 109.5° | 109.4° |
| H14 | CAV | H15 | 109.5° | 109.5° |
| H16 | CAW | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAS | CAQ | NAO | H12 | 180.0° | 179.7° |
| CAQ | CAS | CAR | H13 | 180.0° | 179.7° |
| CAS | CAQ | NAO | CAN | 2.9° | 0.6° |
| CAQ | CAS | CAR | CAM | 177.8° | 180.0° |
| CAQ | CAS | CAR | CAP | 0.3° | 0.0° |
| NAO | CAQ | CAS | CAR | 0.5° | 0.3° |
| CAQ | NAO | CAN | CAP | 4.4° | 0.6° |
| CAQ | NAO | CAN | CAT | 175.1° | 179.7° |
| NAO | CAQ | CAS | H13 | 179.6° | 180.0° |
| CAS | CAR | CAM | CAP | 178.0° | 180.0° |
| CAS | CAR | CAM | NAK | 40.3° | 0.2° |
| CAS | CAR | CAM | NAL | 136.1° | 180.0° |
| CAS | CAR | CAP | CAN | 1.2° | 0.0° |
| CAS | CAR | CAP | H11 | 178.8° | 180.0° |
| CAR | CAS | CAQ | H12 | 179.6° | 180.0° |
| NAO | CAN | CAP | CAR | 3.5° | 0.3° |
| NAO | CAN | CAP | CAT | 179.4° | 179.7° |
| NAO | CAN | CAT | OAH | 22.4° | 179.7° |
| NAO | CAN | CAT | NAU | 163.0° | 0.3° |
| NAO | CAN | CAP | H11 | 176.4° | 179.7° |
| CAN | NAO | CAQ | H12 | 177.1° | 179.7° |
| CAR | CAM | NAK | NAL | 176.9° | 179.8° |
| CAR | CAM | NAK | NAI | 179.1° | 179.8° |
| CAR | CAM | NAL | NAJ | 177.7° | 180.0° |
| CAM | CAR | CAP | CAN | 179.2° | 179.9° |
| CAM | CAR | CAP | H11 | 0.8° | 0.0° |
| CAM | CAR | CAS | H13 | 2.2° | 0.3° |
| CAP | CAR | CAM | NAK | 141.7° | 179.8° |
| CAP | CAR | CAM | NAL | 41.8° | 0.0° |
| CAR | CAP | CAN | H11 | 180.0° | 179.9° |
| CAR | CAP | CAN | CAT | 175.9° | 180.0° |
| CAP | CAR | CAS | H13 | 179.7° | 179.7° |
| CAM | NAK | NAI | NAJ | 2.8° | 0.3° |
| NAK | CAM | NAL | NAJ | 0.8° | 0.2° |
| CAM | NAK | NAI | H19 | 177.2° | 179.9° |
| NAI | NAK | CAM | NAL | 2.2° | 0.0° |
| NAK | NAI | NAJ | H19 | 180.0° | 179.6° |
| NAK | NAI | NAJ | NAL | 2.4° | 0.4° |
| CAM | NAL | NAJ | NAI | 1.0° | 0.4° |
| NAL | NAJ | NAI | H19 | 177.6° | 180.0° |
| CAP | CAN | CAT | OAH | 157.0° | 0.0° |
| CAP | CAN | CAT | NAU | 17.6° | 180.0° |
| CAN | CAT | OAH | NAU | 174.2° | 180.0° |
| CAN | CAT | NAU | CAG | 179.2° | 180.0° |
| CAT | CAN | CAP | H11 | 4.1° | 0.1° |
| CAN | CAT | NAU | H20 | 0.8° | 0.1° |
| OAH | CAT | NAU | CAG | 4.8° | 0.0° |
| OAH | CAT | NAU | H20 | 175.2° | 179.9° |
| CAT | NAU | CAG | H20 | 180.0° | 179.9° |
| CAT | NAU | CAG | CAV | 84.7° | 180.0° |
| CAT | NAU | CAG | H9 | 35.9° | 60.0° |
| CAT | NAU | CAG | H10 | 154.7° | 60.0° |
| NAU | CAG | CAV | H9 | 120.6° | 120.0° |
| NAU | CAG | CAV | H10 | 120.6° | 120.0° |
| NAU | CAG | CAV | CAW | 164.7° | 180.0° |
| NAU | CAG | H9 | H10 | 118.1° | 120.0° |
| NAU | CAG | CAV | H14 | 44.2° | 60.0° |
| NAU | CAG | CAV | H15 | 74.8° | 60.0° |
| CAG | CAV | CAW | H14 | 120.5° | 120.0° |
| CAG | CAV | CAW | H15 | 120.5° | 120.0° |
| CAG | CAV | CAW | NAF | 146.9° | 180.0° |
| CAV | CAG | H9 | H10 | 118.1° | 120.0° |
| CAG | CAV | H14 | H15 | 118.4° | 120.0° |
| CAG | CAV | CAW | H16 | 26.3° | 60.0° |
| CAG | CAV | CAW | H17 | 92.5° | 60.0° |
| CAV | CAG | NAU | H20 | 95.3° | 0.0° |
| CAV | CAW | NAF | H16 | 120.6° | 120.0° |
| CAV | CAW | NAF | H17 | 120.6° | 120.1° |
| CAV | CAW | NAF | CAE | 58.4° | 170.0° |
| CAV | CAW | NAF | CAD | 176.2° | 66.3° |
| CAW | CAV | CAG | H9 | 74.7° | 60.0° |
| CAW | CAV | CAG | H10 | 44.1° | 60.0° |
| CAW | CAV | H14 | H15 | 118.4° | 120.0° |
| CAV | CAW | H16 | H17 | 118.1° | 120.1° |
| CAW | NAF | CAE | CAD | 128.0° | 123.8° |
| CAW | NAF | CAE | CAA | 76.1° | 177.6° |
| CAW | NAF | CAD | CAC | 76.0° | 177.6° |
| CAW | NAF | CAD | H5 | 163.5° | 62.5° |
| CAW | NAF | CAD | H6 | 44.5° | 57.6° |
| CAW | NAF | CAE | H7 | 44.4° | 57.6° |
| CAW | NAF | CAE | H8 | 163.4° | 62.5° |
| NAF | CAW | CAV | H14 | 92.6° | 60.0° |
| NAF | CAW | CAV | H15 | 26.4° | 60.0° |
| NAF | CAW | H16 | H17 | 118.2° | 120.0° |
| NAF | CAE | CAA | H7 | 120.5° | 120.0° |
| NAF | CAE | CAA | H8 | 120.5° | 120.0° |
| CAE | NAF | CAD | CAC | 51.9° | 58.6° |
| NAF | CAE | CAA | OAB | 56.2° | 56.8° |
| NAF | CAE | CAA | H1 | 64.1° | 176.8° |
| NAF | CAE | CAA | H2 | 176.6° | 63.1° |
| CAE | NAF | CAD | H5 | 68.6° | 61.3° |
| CAE | NAF | CAD | H6 | 172.4° | 178.6° |
| NAF | CAE | H7 | H8 | 118.3° | 120.2° |
| CAE | NAF | CAW | H16 | 179.0° | 70.0° |
| CAE | NAF | CAW | H17 | 62.2° | 50.0° |
| CAD | NAF | CAE | CAA | 51.9° | 58.6° |
| NAF | CAD | CAC | H5 | 120.5° | 120.0° |
| NAF | CAD | CAC | H6 | 120.5° | 120.0° |
| NAF | CAD | CAC | OAB | 54.0° | 56.9° |
| NAF | CAD | CAC | H3 | 174.0° | 63.1° |
| NAF | CAD | CAC | H4 | 66.0° | 176.8° |
| NAF | CAD | H5 | H6 | 118.5° | 120.1° |
| CAD | NAF | CAE | H7 | 172.5° | 178.6° |
| CAD | NAF | CAE | H8 | 68.6° | 61.3° |
| CAD | NAF | CAW | H16 | 55.6° | 53.6° |
| CAD | NAF | CAW | H17 | 63.2° | 173.6° |
| CAE | CAA | OAB | H1 | 120.4° | 119.9° |
| CAE | CAA | OAB | H2 | 120.4° | 119.9° |
| CAE | CAA | OAB | CAC | 58.1° | 58.7° |
| CAE | CAA | H1 | H2 | 118.9° | 120.1° |
| CAA | CAE | H7 | H8 | 118.4° | 120.0° |
| CAD | CAC | OAB | CAA | 56.6° | 58.7° |
| CAD | CAC | OAB | H3 | 120.0° | 119.9° |
| CAD | CAC | OAB | H4 | 120.0° | 120.0° |
| CAD | CAC | H3 | H4 | 120.0° | 120.1° |
| CAC | CAD | H5 | H6 | 118.4° | 120.1° |
| OAB | CAA | H1 | H2 | 118.9° | 120.1° |
| CAA | OAB | CAC | H3 | 176.6° | 61.2° |
| CAA | OAB | CAC | H4 | 63.3° | 178.7° |
| OAB | CAA | CAE | H7 | 176.8° | 176.8° |
| OAB | CAA | CAE | H8 | 64.3° | 63.2° |
| CAC | OAB | CAA | H1 | 62.3° | 178.6° |
| CAC | OAB | CAA | H2 | 178.5° | 61.3° |
| OAB | CAC | H3 | H4 | 120.1° | 120.1° |
| OAB | CAC | CAD | H5 | 66.5° | 63.1° |
| OAB | CAC | CAD | H6 | 174.5° | 176.9° |
| H1 | CAA | CAE | H7 | 56.4° | 63.3° |
| H1 | CAA | CAE | H8 | 175.4° | 56.8° |
| H2 | CAA | CAE | H7 | 62.9° | 56.9° |
| H2 | CAA | CAE | H8 | 56.1° | 176.9° |
| H3 | CAC | CAD | H5 | 53.5° | 177.0° |
| H3 | CAC | CAD | H6 | 65.5° | 56.9° |
| H4 | CAC | CAD | H5 | 173.5° | 56.9° |
| H4 | CAC | CAD | H6 | 54.5° | 63.2° |
| H9 | CAG | CAV | H14 | 164.8° | 60.0° |
| H9 | CAG | CAV | H15 | 45.8° | 180.0° |
| H9 | CAG | NAU | H20 | 144.1° | 120.0° |
| H10 | CAG | CAV | H14 | 76.4° | 180.0° |
| H10 | CAG | CAV | H15 | 164.6° | 60.0° |
| H10 | CAG | NAU | H20 | 25.3° | 120.1° |
| H12 | CAQ | CAS | H13 | 0.4° | 0.3° |
| H14 | CAV | CAW | H16 | 146.8° | 180.0° |
| H14 | CAV | CAW | H17 | 28.0° | 60.0° |
| H15 | CAV | CAW | H16 | 94.2° | 60.0° |
| H15 | CAV | CAW | H17 | 147.0° | 180.0° |
