DQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAH | C2 | sing | 1.38Å | 1.35Å | |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.38Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| CAQ | CAJ | sing | 1.53Å | 1.50Å | |
| CAQ | CAR | sing | 1.53Å | 1.50Å | |
| C4 | CAJ | sing | 1.51Å | 1.48Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | NAG | sing | 1.38Å | 1.33Å | |
| CAR | OAS | sing | 1.43Å | 1.35Å | |
| C5 | CAI | sing | 1.48Å | 1.40Å | |
| OAS | CAT | sing | 1.36Å | 1.34Å | |
| CAI | CAO | doub | 1.39Å | 1.40Å | Aromatic |
| CAI | CAK | sing | 1.39Å | 1.37Å | Aromatic |
| CAT | CAU | doub | 1.39Å | 1.42Å | Aromatic |
| CAT | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.41Å | Aromatic |
| CAY | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.41Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CL | sing | 1.74Å | 1.77Å | |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.39Å | 1.44Å | Aromatic |
| CAX | OAZ | sing | 1.36Å | 1.37Å | |
| OAZ | CBA | sing | 1.43Å | 1.46Å | |
| CBA | CBB | sing | 1.53Å | 1.52Å | |
| OBE | CBD | doub | 1.21Å | 1.27Å | |
| OBF | CBD | sing | 1.34Å | 1.26Å | |
| CBB | CBC | sing | 1.53Å | 1.55Å | |
| CBD | CBC | sing | 1.51Å | 1.53Å | |
| OBF | H1 | sing | 0.97Å | 0.95Å | |
| CBC | H2 | sing | 1.09Å | 1.10Å | |
| CBC | H3 | sing | 1.09Å | 1.10Å | |
| CBB | H4 | sing | 1.09Å | 1.10Å | |
| CBB | H5 | sing | 1.09Å | 1.10Å | |
| CBA | H6 | sing | 1.09Å | 1.10Å | |
| CBA | H7 | sing | 1.09Å | 1.10Å | |
| CAY | H8 | sing | 1.08Å | 1.08Å | |
| CAW | H9 | sing | 1.08Å | 1.08Å | |
| CAV | H10 | sing | 1.08Å | 1.08Å | |
| CAU | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| NAH | H18 | sing | 0.97Å | 1.00Å | |
| NAH | H19 | sing | 0.97Å | 1.00Å | |
| NAG | H20 | sing | 0.97Å | 1.00Å | |
| NAG | H21 | sing | 0.97Å | 1.00Å | |
| CAO | H22 | sing | 1.08Å | 1.08Å | |
| CAM | H23 | sing | 1.08Å | 1.08Å | |
| CAL | H24 | sing | 1.08Å | 1.08Å | |
| CAK | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAH | C2 | N3 | 121.5° | 119.0° |
| NAH | C2 | N1 | 120.5° | 119.1° |
| C2 | NAH | H18 | 109.5° | 120.0° |
| C2 | NAH | H19 | 109.5° | 120.0° |
| N3 | C2 | N1 | 118.0° | 121.9° |
| C2 | N3 | C4 | 125.4° | 121.0° |
| C2 | N1 | C6 | 120.2° | 120.7° |
| N3 | C4 | CAJ | 118.4° | 120.4° |
| N3 | C4 | C5 | 118.1° | 119.2° |
| N1 | C6 | C5 | 122.6° | 118.9° |
| N1 | C6 | NAG | 117.9° | 120.5° |
| CAJ | CAQ | CAR | 105.0° | 109.5° |
| CAQ | CAJ | C4 | 109.0° | 109.4° |
| CAJ | CAQ | H14 | 110.6° | 109.5° |
| CAJ | CAQ | H15 | 110.6° | 109.5° |
| CAQ | CAJ | H16 | 109.6° | 109.4° |
| CAQ | CAJ | H17 | 109.6° | 109.4° |
| CAQ | CAR | OAS | 97.2° | 109.5° |
| CAQ | CAR | H12 | 112.4° | 109.4° |
| CAQ | CAR | H13 | 112.4° | 109.4° |
| CAR | CAQ | H14 | 110.6° | 109.4° |
| CAR | CAQ | H15 | 110.6° | 109.5° |
| CAJ | C4 | C5 | 123.4° | 120.4° |
| C4 | CAJ | H16 | 109.6° | 109.5° |
| C4 | CAJ | H17 | 109.6° | 109.5° |
| C4 | C5 | C6 | 115.7° | 118.2° |
| C4 | C5 | CAI | 122.4° | 120.9° |
| C5 | C6 | NAG | 119.5° | 120.6° |
| C6 | C5 | CAI | 121.9° | 120.9° |
| C6 | NAG | H20 | 109.5° | 120.0° |
| C6 | NAG | H21 | 109.4° | 120.0° |
| CAR | OAS | CAT | 119.7° | 117.0° |
| OAS | CAR | H12 | 112.4° | 109.5° |
| OAS | CAR | H13 | 112.4° | 109.5° |
| C5 | CAI | CAO | 120.7° | 120.2° |
| C5 | CAI | CAK | 123.9° | 120.1° |
| OAS | CAT | CAU | 125.5° | 120.0° |
| OAS | CAT | CAY | 109.9° | 120.0° |
| CAO | CAI | CAK | 115.1° | 119.7° |
| CAI | CAO | CAN | 123.9° | 119.9° |
| CAI | CAO | H22 | 118.0° | 120.1° |
| CAI | CAK | CAL | 121.9° | 119.9° |
| CAI | CAK | H25 | 119.0° | 120.1° |
| CAU | CAT | CAY | 124.6° | 119.9° |
| CAT | CAU | CAV | 119.2° | 120.1° |
| CAT | CAU | H11 | 120.4° | 120.0° |
| CAT | CAY | CAX | 117.2° | 119.9° |
| CAT | CAY | H8 | 121.4° | 120.0° |
| CAU | CAV | CAW | 116.3° | 120.1° |
| CAU | CAV | H10 | 121.9° | 120.0° |
| CAV | CAU | H11 | 120.4° | 119.9° |
| CAO | CAN | CAM | 119.8° | 120.1° |
| CAO | CAN | CL | 118.7° | 119.9° |
| CAN | CAO | H22 | 118.1° | 120.1° |
| CAK | CAL | CAM | 122.1° | 120.2° |
| CAK | CAL | H24 | 119.0° | 119.9° |
| CAL | CAK | H25 | 119.1° | 120.0° |
| CAY | CAX | CAW | 118.9° | 119.9° |
| CAY | CAX | OAZ | 118.4° | 120.1° |
| CAX | CAY | H8 | 121.4° | 120.0° |
| CAV | CAW | CAX | 123.7° | 120.1° |
| CAV | CAW | H9 | 118.1° | 120.0° |
| CAW | CAV | H10 | 121.8° | 119.9° |
| CAM | CAN | CL | 121.5° | 120.0° |
| CAN | CAM | CAL | 117.0° | 120.2° |
| CAN | CAM | H23 | 121.5° | 119.9° |
| CAL | CAM | H23 | 121.5° | 119.9° |
| CAM | CAL | H24 | 119.0° | 119.9° |
| CAW | CAX | OAZ | 122.7° | 120.0° |
| CAX | CAW | H9 | 118.1° | 120.0° |
| CAX | OAZ | CBA | 126.8° | 117.0° |
| OAZ | CBA | CBB | 102.9° | 109.5° |
| OAZ | CBA | H6 | 111.1° | 109.5° |
| OAZ | CBA | H7 | 111.1° | 109.4° |
| CBA | CBB | CBC | 111.0° | 109.5° |
| CBA | CBB | H4 | 109.0° | 109.5° |
| CBA | CBB | H5 | 109.1° | 109.5° |
| CBB | CBA | H6 | 111.1° | 109.5° |
| CBB | CBA | H7 | 111.1° | 109.4° |
| OBE | CBD | OBF | 126.4° | 120.0° |
| OBE | CBD | CBC | 118.3° | 120.0° |
| OBF | CBD | CBC | 115.3° | 120.0° |
| CBD | OBF | H1 | 109.5° | 117.0° |
| CBB | CBC | CBD | 108.6° | 109.5° |
| CBB | CBC | H2 | 109.7° | 109.5° |
| CBB | CBC | H3 | 109.7° | 109.5° |
| CBC | CBB | H4 | 109.1° | 109.5° |
| CBC | CBB | H5 | 109.1° | 109.4° |
| CBD | CBC | H2 | 109.7° | 109.5° |
| CBD | CBC | H3 | 109.7° | 109.5° |
| H2 | CBC | H3 | 109.4° | 109.4° |
| H4 | CBB | H5 | 109.5° | 109.5° |
| H6 | CBA | H7 | 109.5° | 109.5° |
| H12 | CAR | H13 | 109.5° | 109.5° |
| H14 | CAQ | H15 | 109.5° | 109.4° |
| H16 | CAJ | H17 | 109.4° | 109.5° |
| H18 | NAH | H19 | 109.4° | 120.0° |
| H20 | NAG | H21 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAH | C2 | N3 | N1 | 179.8° | 179.4° |
| NAH | C2 | N3 | C4 | 179.4° | 180.0° |
| NAH | C2 | N1 | C6 | 179.3° | 179.7° |
| C2 | NAH | H18 | H19 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.5° | 0.3° |
| C2 | N3 | C4 | CAJ | 179.1° | 179.7° |
| C2 | N3 | C4 | C5 | 0.4° | 0.6° |
| N3 | C2 | NAH | H18 | 0.0° | 0.0° |
| N3 | C2 | NAH | H19 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.6° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | NAG | 179.8° | 180.0° |
| N1 | C2 | NAH | H18 | 179.8° | 179.4° |
| N1 | C2 | NAH | H19 | 60.2° | 0.6° |
| N3 | C4 | CAJ | CAQ | 65.4° | 86.4° |
| N3 | C4 | CAJ | C5 | 178.7° | 179.8° |
| N3 | C4 | C5 | C6 | 0.4° | 0.2° |
| N3 | C4 | C5 | CAI | 178.8° | 179.7° |
| N3 | C4 | CAJ | H16 | 54.5° | 153.7° |
| N3 | C4 | CAJ | H17 | 174.6° | 33.6° |
| N1 | C6 | C5 | C4 | 0.6° | 0.1° |
| N1 | C6 | C5 | NAG | 179.6° | 179.9° |
| N1 | C6 | C5 | CAI | 179.0° | 180.0° |
| N1 | C6 | NAG | H20 | 0.0° | 179.9° |
| N1 | C6 | NAG | H21 | 120.0° | 0.0° |
| CAJ | CAQ | CAR | H14 | 119.3° | 120.0° |
| CAJ | CAQ | CAR | H15 | 119.3° | 120.1° |
| CAQ | CAJ | C4 | H16 | 120.0° | 120.0° |
| CAQ | CAJ | C4 | H17 | 119.9° | 119.9° |
| CAQ | CAJ | C4 | C5 | 115.9° | 93.4° |
| CAJ | CAQ | CAR | OAS | 82.4° | 180.0° |
| CAJ | CAQ | CAR | H12 | 159.7° | 60.0° |
| CAJ | CAQ | CAR | H13 | 35.6° | 60.0° |
| CAJ | CAQ | H14 | H15 | 122.1° | 120.1° |
| CAQ | CAJ | H16 | H17 | 120.2° | 120.0° |
| CAR | CAQ | CAJ | C4 | 74.7° | 175.5° |
| CAQ | CAR | OAS | H12 | 117.9° | 119.9° |
| CAQ | CAR | OAS | H13 | 117.9° | 120.0° |
| CAQ | CAR | OAS | CAT | 179.6° | 180.0° |
| CAQ | CAR | H12 | H13 | 125.8° | 119.9° |
| CAR | CAQ | H14 | H15 | 122.1° | 119.9° |
| CAR | CAQ | CAJ | H16 | 165.4° | 64.5° |
| CAR | CAQ | CAJ | H17 | 45.3° | 55.5° |
| CAJ | C4 | C5 | C6 | 179.1° | 180.0° |
| CAJ | C4 | C5 | CAI | 2.5° | 0.0° |
| C4 | CAJ | CAQ | H14 | 166.0° | 64.5° |
| C4 | CAJ | CAQ | H15 | 44.6° | 55.5° |
| C4 | CAJ | H16 | H17 | 120.2° | 120.1° |
| C4 | C5 | C6 | CAI | 178.4° | 180.0° |
| C4 | C5 | C6 | NAG | 179.8° | 180.0° |
| C4 | C5 | CAI | CAO | 112.3° | 111.5° |
| C4 | C5 | CAI | CAK | 62.3° | 68.8° |
| C5 | C4 | CAJ | H16 | 124.1° | 26.5° |
| C5 | C4 | CAJ | H17 | 4.0° | 146.7° |
| C6 | C5 | CAI | CAO | 66.0° | 68.5° |
| C6 | C5 | CAI | CAK | 119.4° | 111.2° |
| C5 | C6 | NAG | H20 | 179.6° | 0.0° |
| C5 | C6 | NAG | H21 | 59.6° | 179.9° |
| NAG | C6 | C5 | CAI | 1.4° | 0.0° |
| C6 | NAG | H20 | H21 | 120.0° | 179.9° |
| CAR | OAS | CAT | CAU | 32.8° | 0.0° |
| CAR | OAS | CAT | CAY | 149.5° | 179.2° |
| OAS | CAR | H12 | H13 | 125.7° | 120.1° |
| OAS | CAR | CAQ | H14 | 36.9° | 60.0° |
| OAS | CAR | CAQ | H15 | 158.4° | 59.9° |
| C5 | CAI | CAO | CAK | 175.0° | 179.7° |
| C5 | CAI | CAO | CAN | 179.8° | 180.0° |
| C5 | CAI | CAK | CAL | 179.7° | 179.7° |
| C5 | CAI | CAO | H22 | 0.2° | 0.0° |
| C5 | CAI | CAK | H25 | 0.3° | 0.0° |
| OAS | CAT | CAU | CAY | 177.4° | 179.3° |
| OAS | CAT | CAU | CAV | 178.4° | 180.0° |
| OAS | CAT | CAY | CAX | 177.8° | 179.7° |
| OAS | CAT | CAY | H8 | 2.2° | 0.1° |
| OAS | CAT | CAU | H11 | 1.5° | 0.5° |
| CAT | OAS | CAR | H12 | 62.5° | 60.1° |
| CAT | OAS | CAR | H13 | 61.6° | 60.0° |
| CAI | CAO | CAN | H22 | 180.0° | 179.9° |
| CAO | CAI | CAK | CAL | 5.5° | 0.6° |
| CAI | CAO | CAN | CAM | 1.6° | 0.1° |
| CAI | CAO | CAN | CL | 178.4° | 180.0° |
| CAO | CAI | CAK | H25 | 174.5° | 179.7° |
| CAK | CAI | CAO | CAN | 5.2° | 0.3° |
| CAI | CAK | CAL | H25 | 180.0° | 179.7° |
| CAI | CAK | CAL | CAM | 2.3° | 0.6° |
| CAK | CAI | CAO | H22 | 174.8° | 179.8° |
| CAI | CAK | CAL | H24 | 177.7° | 179.7° |
| CAT | CAU | CAV | H11 | 180.0° | 179.4° |
| CAU | CAT | CAY | CAX | 0.1° | 0.5° |
| CAT | CAU | CAV | CAW | 0.7° | 0.5° |
| CAU | CAT | CAY | H8 | 179.9° | 179.4° |
| CAT | CAU | CAV | H10 | 179.3° | 179.4° |
| CAY | CAT | CAU | CAV | 1.0° | 0.8° |
| CAT | CAY | CAX | H8 | 180.0° | 179.9° |
| CAT | CAY | CAX | CAW | 1.1° | 0.1° |
| CAT | CAY | CAX | OAZ | 178.2° | 179.7° |
| CAY | CAT | CAU | H11 | 178.9° | 179.8° |
| CAU | CAV | CAW | H10 | 180.0° | 179.9° |
| CAU | CAV | CAW | CAX | 0.6° | 0.0° |
| CAU | CAV | CAW | H9 | 179.5° | 180.0° |
| CAO | CAN | CAM | CL | 180.0° | 179.9° |
| CAO | CAN | CAM | CAL | 1.9° | 0.1° |
| CAO | CAN | CAM | H23 | 178.1° | 180.0° |
| CAK | CAL | CAM | CAN | 1.5° | 0.4° |
| CAK | CAL | CAM | H24 | 180.0° | 179.7° |
| CAK | CAL | CAM | H23 | 178.5° | 179.7° |
| CAY | CAX | CAW | CAV | 1.5° | 0.3° |
| CAY | CAX | CAW | OAZ | 176.9° | 179.6° |
| CAY | CAX | OAZ | CBA | 39.2° | 179.6° |
| CAY | CAX | CAW | H9 | 178.5° | 179.7° |
| CAV | CAW | CAX | H9 | 180.0° | 180.0° |
| CAV | CAW | CAX | OAZ | 178.4° | 180.0° |
| CAW | CAV | CAU | H11 | 179.3° | 179.9° |
| CAN | CAM | CAL | H23 | 180.0° | 179.9° |
| CAM | CAN | CAO | H22 | 178.4° | 180.0° |
| CAN | CAM | CAL | H24 | 178.5° | 179.9° |
| CL | CAN | CAM | CAL | 178.1° | 180.0° |
| CL | CAN | CAO | H22 | 1.6° | 0.1° |
| CL | CAN | CAM | H23 | 1.9° | 0.1° |
| CAM | CAL | CAK | H25 | 177.6° | 179.7° |
| CAW | CAX | OAZ | CBA | 143.9° | 0.0° |
| CAW | CAX | CAY | H8 | 178.9° | 180.0° |
| CAX | CAW | CAV | H10 | 179.4° | 180.0° |
| CAX | OAZ | CBA | CBB | 121.2° | 180.0° |
| CAX | OAZ | CBA | H6 | 2.3° | 60.0° |
| CAX | OAZ | CBA | H7 | 119.9° | 60.1° |
| OAZ | CAX | CAY | H8 | 1.8° | 0.4° |
| OAZ | CAX | CAW | H9 | 1.6° | 0.1° |
| OAZ | CBA | CBB | H6 | 118.9° | 120.1° |
| OAZ | CBA | CBB | H7 | 118.9° | 119.9° |
| OAZ | CBA | CBB | CBC | 143.6° | 180.0° |
| OAZ | CBA | CBB | H4 | 23.3° | 60.0° |
| OAZ | CBA | CBB | H5 | 96.2° | 60.1° |
| OAZ | CBA | H6 | H7 | 123.1° | 120.0° |
| CBA | CBB | CBC | H4 | 120.2° | 120.0° |
| CBA | CBB | CBC | H5 | 120.3° | 120.0° |
| CBA | CBB | CBC | CBD | 56.3° | 180.0° |
| CBA | CBB | CBC | H2 | 63.6° | 60.0° |
| CBA | CBB | CBC | H3 | 176.2° | 60.0° |
| CBA | CBB | H4 | H5 | 119.3° | 120.0° |
| CBB | CBA | H6 | H7 | 123.1° | 120.0° |
| OBE | CBD | OBF | CBC | 178.1° | 180.0° |
| OBE | CBD | CBC | CBB | 106.2° | 0.1° |
| OBE | CBD | OBF | H1 | 0.0° | 0.0° |
| OBE | CBD | CBC | H2 | 133.9° | 120.0° |
| OBE | CBD | CBC | H3 | 13.6° | 120.1° |
| OBF | CBD | CBC | CBB | 75.5° | 180.0° |
| OBF | CBD | CBC | H2 | 44.4° | 60.0° |
| OBF | CBD | CBC | H3 | 164.6° | 60.0° |
| CBB | CBC | CBD | H2 | 119.9° | 120.0° |
| CBB | CBC | CBD | H3 | 119.9° | 120.0° |
| CBB | CBC | H2 | H3 | 120.3° | 119.9° |
| CBC | CBB | H4 | H5 | 119.3° | 120.0° |
| CBC | CBB | CBA | H6 | 97.5° | 60.0° |
| CBC | CBB | CBA | H7 | 24.7° | 60.1° |
| CBC | CBD | OBF | H1 | 178.1° | 180.0° |
| CBD | CBC | H2 | H3 | 120.4° | 120.0° |
| CBD | CBC | CBB | H4 | 176.5° | 60.0° |
| CBD | CBC | CBB | H5 | 64.0° | 60.0° |
| H2 | CBC | CBB | H4 | 56.6° | 180.0° |
| H2 | CBC | CBB | H5 | 176.1° | 60.0° |
| H3 | CBC | CBB | H4 | 63.6° | 60.1° |
| H3 | CBC | CBB | H5 | 56.0° | 180.0° |
| H4 | CBB | CBA | H6 | 142.2° | 180.0° |
| H4 | CBB | CBA | H7 | 95.6° | 59.9° |
| H5 | CBB | CBA | H6 | 22.7° | 60.0° |
| H5 | CBB | CBA | H7 | 144.9° | 180.0° |
| H9 | CAW | CAV | H10 | 0.5° | 0.1° |
| H10 | CAV | CAU | H11 | 0.7° | 0.0° |
| H12 | CAR | CAQ | H14 | 81.0° | 180.0° |
| H12 | CAR | CAQ | H15 | 40.5° | 60.0° |
| H13 | CAR | CAQ | H14 | 154.8° | 60.0° |
| H13 | CAR | CAQ | H15 | 83.7° | 180.0° |
| H14 | CAQ | CAJ | H16 | 46.1° | 55.5° |
| H14 | CAQ | CAJ | H17 | 74.0° | 175.5° |
| H15 | CAQ | CAJ | H16 | 75.3° | 175.5° |
| H15 | CAQ | CAJ | H17 | 164.5° | 64.5° |
| H23 | CAM | CAL | H24 | 1.5° | 0.0° |
| H24 | CAL | CAK | H25 | 2.4° | 0.0° |
