DQK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAY | CAZ | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.36Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.36Å | 1.40Å | Aromatic |
| CAX | CAT | doub | 1.41Å | 1.42Å | Aromatic |
| CBA | CAU | doub | 1.40Å | 1.40Å | Aromatic |
| OAP | CAM | doub | 1.21Å | 1.24Å | |
| CAT | CAU | sing | 1.42Å | 1.40Å | Aromatic |
| CAT | CAS | sing | 1.40Å | 1.41Å | Aromatic |
| OAO | CAM | sing | 1.34Å | 1.24Å | |
| CAU | CAV | sing | 1.41Å | 1.41Å | Aromatic |
| CAM | CAL | sing | 1.51Å | 1.53Å | |
| CAS | CAR | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | CAW | doub | 1.36Å | 1.40Å | Aromatic |
| CAR | CAW | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | SAQ | sing | 1.76Å | 1.89Å | |
| CAL | CAK | sing | 1.53Å | 1.53Å | |
| CAL | SAQ | sing | 1.81Å | 1.82Å | |
| CAK | CAJ | sing | 1.51Å | 1.52Å | |
| OAN | CAJ | doub | 1.21Å | 1.23Å | |
| CAJ | NAG | sing | 1.35Å | 1.36Å | |
| NAG | CAF | sing | 1.47Å | 1.48Å | |
| CAF | CAE | sing | 1.53Å | 1.54Å | |
| CAE | CAD | sing | 1.53Å | 1.54Å | |
| CAD | CB | sing | 1.53Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.20Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CAD | H8 | sing | 1.09Å | 1.10Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAE | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| NAG | H14 | sing | 0.97Å | 1.00Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.09Å | 1.10Å | |
| OAO | H18 | sing | 0.97Å | 0.95Å | |
| CAS | H19 | sing | 1.08Å | 1.08Å | |
| CAX | H20 | sing | 1.08Å | 1.08Å | |
| CAY | H21 | sing | 1.08Å | 1.08Å | |
| CAZ | H22 | sing | 1.08Å | 1.08Å | |
| CBA | H23 | sing | 1.08Å | 1.08Å | |
| CAV | H24 | sing | 1.08Å | 1.08Å | |
| CAW | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | CAY | CAX | 117.8° | 120.9° |
| CAY | CAZ | CBA | 120.8° | 121.0° |
| CAZ | CAY | H21 | 121.1° | 119.5° |
| CAY | CAZ | H22 | 119.6° | 119.5° |
| CAY | CAX | CAT | 122.2° | 119.7° |
| CAY | CAX | H20 | 118.9° | 120.2° |
| CAX | CAY | H21 | 121.1° | 119.5° |
| CAZ | CBA | CAU | 121.4° | 119.7° |
| CBA | CAZ | H22 | 119.6° | 119.5° |
| CAZ | CBA | H23 | 119.3° | 120.1° |
| CAX | CAT | CAU | 119.6° | 119.3° |
| CAX | CAT | CAS | 121.9° | 121.2° |
| CAT | CAX | H20 | 118.9° | 120.2° |
| CBA | CAU | CAT | 118.1° | 119.3° |
| CBA | CAU | CAV | 122.3° | 121.1° |
| CAU | CBA | H23 | 119.3° | 120.2° |
| OAP | CAM | OAO | 125.9° | 120.0° |
| OAP | CAM | CAL | 117.9° | 120.0° |
| CAU | CAT | CAS | 118.4° | 119.5° |
| CAT | CAU | CAV | 119.6° | 119.5° |
| CAT | CAS | CAR | 122.6° | 119.5° |
| CAT | CAS | H19 | 118.7° | 120.2° |
| OAO | CAM | CAL | 116.0° | 120.0° |
| CAM | OAO | H18 | 109.5° | 117.0° |
| CAU | CAV | CAW | 121.4° | 119.9° |
| CAU | CAV | H24 | 119.3° | 120.0° |
| CAM | CAL | CAK | 107.2° | 109.5° |
| CAM | CAL | SAQ | 115.2° | 109.4° |
| CAM | CAL | H17 | 107.6° | 109.5° |
| CAS | CAR | CAW | 118.1° | 120.7° |
| CAS | CAR | SAQ | 119.8° | 119.7° |
| CAR | CAS | H19 | 118.7° | 120.3° |
| CAV | CAW | CAR | 119.8° | 120.9° |
| CAW | CAV | H24 | 119.3° | 120.1° |
| CAV | CAW | H25 | 120.1° | 119.5° |
| CAW | CAR | SAQ | 122.0° | 119.6° |
| CAR | CAW | H25 | 120.1° | 119.6° |
| CAR | SAQ | CAL | 112.5° | 103.0° |
| CAK | CAL | SAQ | 114.0° | 109.5° |
| CAL | CAK | CAJ | 110.9° | 109.5° |
| CAL | CAK | H15 | 109.1° | 109.5° |
| CAL | CAK | H16 | 109.1° | 109.5° |
| CAK | CAL | H17 | 107.6° | 109.5° |
| SAQ | CAL | H17 | 104.7° | 109.4° |
| CAK | CAJ | OAN | 119.3° | 120.0° |
| CAK | CAJ | NAG | 114.3° | 120.0° |
| CAJ | CAK | H15 | 109.1° | 109.5° |
| CAJ | CAK | H16 | 109.1° | 109.4° |
| OAN | CAJ | NAG | 126.5° | 120.0° |
| CAJ | NAG | CAF | 124.6° | 120.0° |
| CAJ | NAG | H14 | 117.7° | 120.0° |
| NAG | CAF | CAE | 109.5° | 109.4° |
| NAG | CAF | H12 | 109.5° | 109.4° |
| NAG | CAF | H13 | 109.5° | 109.4° |
| CAF | NAG | H14 | 117.7° | 120.0° |
| CAF | CAE | CAD | 112.8° | 109.4° |
| CAF | CAE | H10 | 108.6° | 109.5° |
| CAF | CAE | H11 | 108.6° | 109.5° |
| CAE | CAF | H12 | 109.5° | 109.5° |
| CAE | CAF | H13 | 109.5° | 109.5° |
| CAE | CAD | CB | 110.6° | 109.5° |
| CAE | CAD | H8 | 109.2° | 109.5° |
| CAE | CAD | H9 | 109.2° | 109.5° |
| CAD | CAE | H10 | 108.7° | 109.4° |
| CAD | CAE | H11 | 108.6° | 109.5° |
| CAD | CB | CA | 115.3° | 109.5° |
| CAD | CB | H6 | 108.0° | 109.5° |
| CAD | CB | H7 | 108.0° | 109.5° |
| CB | CAD | H8 | 109.2° | 109.5° |
| CB | CAD | H9 | 109.2° | 109.5° |
| CB | CA | C | 113.1° | 109.5° |
| CB | CA | N | 116.0° | 109.5° |
| CB | CA | HA | 106.3° | 109.4° |
| CA | CB | H6 | 108.0° | 109.5° |
| CA | CB | H7 | 108.0° | 109.5° |
| O | C | CA | 119.7° | 120.0° |
| O | C | H4 | 120.1° | 120.0° |
| C | CA | N | 107.1° | 109.5° |
| C | CA | HA | 106.7° | 109.5° |
| CA | C | H4 | 120.2° | 120.0° |
| N | CA | HA | 107.2° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| H | N | H2 | 109.5° | 111.0° |
| H6 | CB | H7 | 109.5° | 109.5° |
| H8 | CAD | H9 | 109.5° | 109.4° |
| H10 | CAE | H11 | 109.5° | 109.5° |
| H12 | CAF | H13 | 109.5° | 109.5° |
| H15 | CAK | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | CAY | CAX | H21 | 180.0° | 180.0° |
| CAY | CAZ | CBA | H22 | 180.0° | 179.9° |
| CAZ | CAY | CAX | CAT | 0.2° | 0.0° |
| CAY | CAZ | CBA | CAU | 0.1° | 0.0° |
| CAZ | CAY | CAX | H20 | 179.8° | 179.9° |
| CAY | CAZ | CBA | H23 | 179.9° | 180.0° |
| CAX | CAY | CAZ | CBA | 0.1° | 0.1° |
| CAY | CAX | CAT | H20 | 180.0° | 179.9° |
| CAY | CAX | CAT | CAU | 0.2° | 0.0° |
| CAY | CAX | CAT | CAS | 180.0° | 180.0° |
| CAX | CAY | CAZ | H22 | 179.9° | 180.0° |
| CAZ | CBA | CAU | H23 | 180.0° | 180.0° |
| CAZ | CBA | CAU | CAT | 0.2° | 0.0° |
| CAZ | CBA | CAU | CAV | 180.0° | 179.9° |
| CBA | CAZ | CAY | H21 | 179.9° | 180.0° |
| CAX | CAT | CAU | CBA | 0.0° | 0.0° |
| CAX | CAT | CAU | CAS | 179.8° | 180.0° |
| CAX | CAT | CAU | CAV | 179.9° | 180.0° |
| CAX | CAT | CAS | CAR | 179.1° | 180.0° |
| CAX | CAT | CAS | H19 | 0.8° | 0.0° |
| CAT | CAX | CAY | H21 | 179.7° | 180.0° |
| CBA | CAU | CAT | CAV | 179.9° | 179.9° |
| CBA | CAU | CAT | CAS | 179.8° | 180.0° |
| CBA | CAU | CAV | CAW | 179.9° | 180.0° |
| CAU | CBA | CAZ | H22 | 179.9° | 180.0° |
| CBA | CAU | CAV | H24 | 0.1° | 0.1° |
| OAP | CAM | OAO | CAL | 175.0° | 180.0° |
| OAP | CAM | CAL | CAK | 63.1° | 125.0° |
| OAP | CAM | CAL | SAQ | 65.0° | 115.0° |
| OAP | CAM | CAL | H17 | 178.6° | 4.9° |
| OAP | CAM | OAO | H18 | 0.0° | 0.0° |
| CAU | CAT | CAS | CAR | 0.6° | 0.0° |
| CAT | CAU | CAV | CAW | 0.1° | 0.0° |
| CAU | CAT | CAS | H19 | 179.4° | 180.0° |
| CAU | CAT | CAX | H20 | 179.8° | 180.0° |
| CAT | CAU | CBA | H23 | 179.8° | 180.0° |
| CAT | CAU | CAV | H24 | 179.9° | 180.0° |
| CAS | CAT | CAU | CAV | 0.1° | 0.0° |
| CAT | CAS | CAR | H19 | 180.0° | 180.0° |
| CAT | CAS | CAR | CAW | 1.5° | 0.0° |
| CAT | CAS | CAR | SAQ | 178.9° | 179.7° |
| CAS | CAT | CAX | H20 | 0.1° | 0.0° |
| OAO | CAM | CAL | CAK | 112.3° | 55.0° |
| OAO | CAM | CAL | SAQ | 119.6° | 65.0° |
| OAO | CAM | CAL | H17 | 3.1° | 175.1° |
| CAU | CAV | CAW | H24 | 180.0° | 180.0° |
| CAU | CAV | CAW | CAR | 1.0° | 0.0° |
| CAV | CAU | CBA | H23 | 0.0° | 0.0° |
| CAU | CAV | CAW | H25 | 179.0° | 179.7° |
| CAM | CAL | SAQ | CAR | 51.0° | 70.8° |
| CAM | CAL | CAK | SAQ | 128.8° | 120.0° |
| CAM | CAL | CAK | H17 | 115.5° | 120.0° |
| CAM | CAL | SAQ | H17 | 118.1° | 120.0° |
| CAM | CAL | CAK | CAJ | 145.4° | 175.0° |
| CAM | CAL | CAK | H15 | 25.1° | 55.0° |
| CAM | CAL | CAK | H16 | 94.4° | 65.0° |
| CAL | CAM | OAO | H18 | 175.0° | 180.0° |
| CAS | CAR | CAW | CAV | 1.6° | 0.0° |
| CAS | CAR | CAW | SAQ | 177.4° | 179.7° |
| CAS | CAR | SAQ | CAL | 81.8° | 173.1° |
| CAS | CAR | CAW | H25 | 178.3° | 179.7° |
| CAV | CAW | CAR | H25 | 180.0° | 179.8° |
| CAV | CAW | CAR | SAQ | 179.0° | 179.8° |
| CAW | CAR | SAQ | CAL | 100.8° | 7.1° |
| CAW | CAR | CAS | H19 | 178.5° | 180.0° |
| CAR | CAW | CAV | H24 | 179.0° | 180.0° |
| CAR | SAQ | CAL | CAK | 73.6° | 169.2° |
| CAR | SAQ | CAL | H17 | 169.1° | 49.2° |
| SAQ | CAR | CAS | H19 | 1.1° | 0.3° |
| SAQ | CAR | CAW | H25 | 1.0° | 0.0° |
| CAK | CAL | SAQ | H17 | 117.4° | 120.0° |
| CAL | CAK | CAJ | H15 | 120.2° | 120.0° |
| CAL | CAK | CAJ | H16 | 120.2° | 120.0° |
| CAL | CAK | CAJ | OAN | 119.0° | 0.0° |
| CAL | CAK | CAJ | NAG | 60.0° | 180.0° |
| CAL | CAK | H15 | H16 | 119.4° | 120.1° |
| SAQ | CAL | CAK | CAJ | 16.6° | 65.0° |
| SAQ | CAL | CAK | H15 | 103.6° | 175.0° |
| SAQ | CAL | CAK | H16 | 136.8° | 54.9° |
| CAK | CAJ | OAN | NAG | 178.8° | 180.0° |
| CAK | CAJ | NAG | CAF | 179.4° | 180.0° |
| CAK | CAJ | NAG | H14 | 0.6° | 0.1° |
| CAJ | CAK | H15 | H16 | 119.4° | 119.9° |
| CAJ | CAK | CAL | H17 | 99.1° | 55.0° |
| OAN | CAJ | NAG | CAF | 1.7° | 0.0° |
| OAN | CAJ | NAG | H14 | 178.2° | 180.0° |
| OAN | CAJ | CAK | H15 | 1.3° | 120.0° |
| OAN | CAJ | CAK | H16 | 120.8° | 120.0° |
| CAJ | NAG | CAF | H14 | 180.0° | 179.9° |
| CAJ | NAG | CAF | CAE | 93.1° | 180.0° |
| CAJ | NAG | CAF | H12 | 146.9° | 60.0° |
| CAJ | NAG | CAF | H13 | 26.9° | 60.0° |
| NAG | CAJ | CAK | H15 | 179.8° | 60.0° |
| NAG | CAJ | CAK | H16 | 60.2° | 60.0° |
| NAG | CAF | CAE | H12 | 120.0° | 120.0° |
| NAG | CAF | CAE | H13 | 120.0° | 119.9° |
| NAG | CAF | CAE | CAD | 128.0° | 180.0° |
| NAG | CAF | CAE | H10 | 111.5° | 60.0° |
| NAG | CAF | CAE | H11 | 7.5° | 60.1° |
| NAG | CAF | H12 | H13 | 120.0° | 120.0° |
| CAF | CAE | CAD | H10 | 120.5° | 120.0° |
| CAF | CAE | CAD | H11 | 120.5° | 120.0° |
| CAF | CAE | CAD | CB | 75.0° | 180.0° |
| CAF | CAE | CAD | H8 | 164.8° | 60.0° |
| CAF | CAE | CAD | H9 | 45.2° | 60.0° |
| CAF | CAE | H10 | H11 | 118.5° | 120.1° |
| CAE | CAF | H12 | H13 | 120.0° | 120.1° |
| CAE | CAF | NAG | H14 | 86.9° | 0.1° |
| CAE | CAD | CB | H8 | 120.2° | 120.0° |
| CAE | CAD | CB | H9 | 120.2° | 120.0° |
| CAE | CAD | CB | CA | 107.3° | 180.0° |
| CAE | CAD | CB | H6 | 131.9° | 60.0° |
| CAE | CAD | CB | H7 | 13.5° | 60.0° |
| CAE | CAD | H8 | H9 | 119.5° | 120.0° |
| CAD | CAE | H10 | H11 | 118.5° | 120.0° |
| CAD | CAE | CAF | H12 | 8.0° | 60.0° |
| CAD | CAE | CAF | H13 | 112.0° | 60.0° |
| CAD | CB | CA | H6 | 120.8° | 120.0° |
| CAD | CB | CA | H7 | 120.8° | 120.0° |
| CAD | CB | CA | C | 52.0° | 175.0° |
| CAD | CB | CA | N | 72.2° | 65.0° |
| CAD | CB | CA | HA | 168.8° | 55.0° |
| CAD | CB | H6 | H7 | 117.4° | 120.0° |
| CB | CAD | H8 | H9 | 119.5° | 120.0° |
| CB | CAD | CAE | H10 | 45.5° | 60.0° |
| CB | CAD | CAE | H11 | 164.5° | 60.0° |
| CB | CA | C | O | 97.0° | 120.0° |
| CB | CA | C | N | 129.0° | 120.0° |
| CB | CA | C | HA | 116.5° | 120.0° |
| CB | CA | N | HA | 118.5° | 120.0° |
| CB | CA | C | H4 | 83.0° | 60.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| CA | CB | H6 | H7 | 117.4° | 120.0° |
| CA | CB | CAD | H8 | 12.9° | 60.0° |
| CA | CB | CAD | H9 | 132.5° | 60.0° |
| O | C | CA | H4 | 180.0° | 180.0° |
| O | C | CA | N | 32.0° | 0.0° |
| O | C | CA | HA | 146.5° | 120.0° |
| C | CA | N | HA | 114.2° | 120.1° |
| C | CA | N | H | 52.7° | 60.0° |
| C | CA | N | H2 | 67.3° | 176.1° |
| C | CA | CB | H6 | 172.8° | 65.0° |
| C | CA | CB | H7 | 68.8° | 55.0° |
| N | CA | C | H4 | 148.0° | 180.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H6 | 48.6° | 55.0° |
| N | CA | CB | H7 | 166.9° | 175.0° |
| HA | CA | C | H4 | 33.5° | 59.9° |
| HA | CA | N | H | 61.4° | 180.0° |
| HA | CA | N | H2 | 178.5° | 56.0° |
| HA | CA | CB | H6 | 70.4° | 175.0° |
| HA | CA | CB | H7 | 47.9° | 65.0° |
| H6 | CB | CAD | H8 | 108.0° | NaN° |
| H6 | CB | CAD | H9 | 11.7° | 60.0° |
| H7 | CB | CAD | H8 | 133.7° | 60.0° |
| H7 | CB | CAD | H9 | 106.6° | 179.9° |
| H8 | CAD | CAE | H10 | 74.7° | 180.0° |
| H8 | CAD | CAE | H11 | 44.3° | 60.0° |
| H9 | CAD | CAE | H10 | 165.7° | 60.0° |
| H9 | CAD | CAE | H11 | 75.3° | 180.0° |
| H10 | CAE | CAF | H12 | 128.5° | 180.0° |
| H10 | CAE | CAF | H13 | 8.5° | 59.9° |
| H11 | CAE | CAF | H12 | 112.5° | 59.9° |
| H11 | CAE | CAF | H13 | 127.5° | NaN° |
| H12 | CAF | NAG | H14 | 33.1° | 119.9° |
| H13 | CAF | NAG | H14 | 153.1° | 120.0° |
| H15 | CAK | CAL | H17 | 140.7° | 65.0° |
| H16 | CAK | CAL | H17 | 21.1° | 174.9° |
| H20 | CAX | CAY | H21 | 0.2° | 0.0° |
| H21 | CAY | CAZ | H22 | 0.1° | 0.1° |
| H22 | CAZ | CBA | H23 | 0.1° | 0.1° |
| H24 | CAV | CAW | H25 | 1.0° | 0.3° |
