DQ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAH | C2 | sing | 1.38Å | 1.32Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | CAJ | sing | 1.51Å | 1.41Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | OAK | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | NAG | sing | 1.38Å | 1.32Å | |
| OBD | CBB | doub | 1.21Å | 1.25Å | |
| CBB | CBA | sing | 1.51Å | 1.50Å | |
| CBB | OBC | sing | 1.34Å | 1.24Å | |
| CBA | CAZ | sing | 1.53Å | 1.52Å | |
| C5 | CAI | sing | 1.48Å | 1.40Å | |
| OAK | CAR | sing | 1.36Å | 1.39Å | |
| CAW | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.39Å | 1.38Å | Aromatic |
| CAR | CAS | sing | 1.39Å | 1.41Å | Aromatic |
| OAX | CAV | sing | 1.36Å | 1.35Å | |
| OAX | CAY | sing | 1.43Å | 1.44Å | |
| CAV | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAS | CAT | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAI | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAZ | CAY | sing | 1.53Å | 1.52Å | |
| CAP | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAM | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | CAN | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CL | sing | 1.74Å | 1.84Å | |
| CAM | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| OBC | H1 | sing | 0.97Å | 0.95Å | |
| CBA | H2 | sing | 1.09Å | 1.10Å | |
| CBA | H3 | sing | 1.09Å | 1.10Å | |
| CAZ | H4 | sing | 1.09Å | 1.10Å | |
| CAZ | H5 | sing | 1.09Å | 1.10Å | |
| CAY | H6 | sing | 1.09Å | 1.10Å | |
| CAY | H7 | sing | 1.09Å | 1.10Å | |
| CAW | H8 | sing | 1.08Å | 1.08Å | |
| CAU | H9 | sing | 1.08Å | 1.08Å | |
| CAT | H10 | sing | 1.08Å | 1.08Å | |
| CAS | H11 | sing | 1.08Å | 1.08Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| NAH | H14 | sing | 0.97Å | 1.00Å | |
| NAH | H15 | sing | 0.97Å | 1.00Å | |
| NAG | H16 | sing | 0.97Å | 1.00Å | |
| NAG | H17 | sing | 0.97Å | 1.00Å | |
| CAP | H18 | sing | 1.08Å | 1.08Å | |
| CAN | H19 | sing | 1.08Å | 1.08Å | |
| CAM | H20 | sing | 1.08Å | 1.08Å | |
| CAL | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAH | C2 | N3 | 118.5° | 119.0° |
| NAH | C2 | N1 | 120.6° | 119.0° |
| C2 | NAH | H14 | 109.5° | 120.0° |
| C2 | NAH | H15 | 109.4° | 120.0° |
| N3 | C2 | N1 | 120.8° | 122.0° |
| C2 | N3 | C4 | 122.1° | 121.0° |
| C2 | N1 | C6 | 119.2° | 120.7° |
| N3 | C4 | CAJ | 117.7° | 120.4° |
| N3 | C4 | C5 | 119.4° | 119.2° |
| N1 | C6 | C5 | 120.8° | 118.9° |
| N1 | C6 | NAG | 121.0° | 120.5° |
| CAJ | C4 | C5 | 122.9° | 120.4° |
| C4 | CAJ | OAK | 103.6° | 109.5° |
| C4 | CAJ | H12 | 110.9° | 109.4° |
| C4 | CAJ | H13 | 110.9° | 109.5° |
| C4 | C5 | C6 | 117.7° | 118.2° |
| C4 | C5 | CAI | 121.8° | 120.9° |
| CAJ | OAK | CAR | 121.9° | 117.0° |
| OAK | CAJ | H12 | 110.9° | 109.5° |
| OAK | CAJ | H13 | 110.9° | 109.5° |
| C5 | C6 | NAG | 118.1° | 120.6° |
| C6 | C5 | CAI | 120.5° | 120.9° |
| C6 | NAG | H16 | 109.5° | 120.0° |
| C6 | NAG | H17 | 109.5° | 120.0° |
| OBD | CBB | CBA | 118.6° | 120.0° |
| OBD | CBB | OBC | 126.2° | 120.0° |
| CBA | CBB | OBC | 115.2° | 120.0° |
| CBB | CBA | CAZ | 98.7° | 109.5° |
| CBB | CBA | H2 | 112.1° | 109.5° |
| CBB | CBA | H3 | 112.1° | 109.5° |
| CBB | OBC | H1 | 109.5° | 117.0° |
| CBA | CAZ | CAY | 105.2° | 109.5° |
| CAZ | CBA | H2 | 112.1° | 109.5° |
| CAZ | CBA | H3 | 112.1° | 109.4° |
| CBA | CAZ | H4 | 110.5° | 109.5° |
| CBA | CAZ | H5 | 110.5° | 109.4° |
| C5 | CAI | CAP | 120.0° | 120.1° |
| C5 | CAI | CAL | 122.0° | 120.1° |
| OAK | CAR | CAW | 116.6° | 120.0° |
| OAK | CAR | CAS | 124.0° | 120.0° |
| CAR | CAW | CAV | 119.6° | 119.9° |
| CAW | CAR | CAS | 119.4° | 119.9° |
| CAR | CAW | H8 | 120.2° | 120.1° |
| CAW | CAV | OAX | 118.5° | 120.0° |
| CAW | CAV | CAU | 120.8° | 119.9° |
| CAV | CAW | H8 | 120.2° | 120.1° |
| CAR | CAS | CAT | 121.2° | 120.0° |
| CAR | CAS | H11 | 119.4° | 119.9° |
| CAV | OAX | CAY | 114.2° | 117.0° |
| OAX | CAV | CAU | 120.7° | 120.1° |
| OAX | CAY | CAZ | 102.5° | 109.4° |
| OAX | CAY | H6 | 111.2° | 109.5° |
| OAX | CAY | H7 | 111.2° | 109.5° |
| CAV | CAU | CAT | 120.3° | 120.1° |
| CAV | CAU | H9 | 119.8° | 119.9° |
| CAS | CAT | CAU | 118.6° | 120.1° |
| CAS | CAT | H10 | 120.7° | 119.9° |
| CAT | CAS | H11 | 119.4° | 120.0° |
| CAT | CAU | H9 | 119.9° | 120.0° |
| CAU | CAT | H10 | 120.7° | 120.0° |
| CAP | CAI | CAL | 117.9° | 119.8° |
| CAI | CAP | CAO | 121.6° | 119.8° |
| CAI | CAP | H18 | 119.2° | 120.1° |
| CAI | CAL | CAM | 120.7° | 119.9° |
| CAI | CAL | H21 | 119.6° | 120.0° |
| CAY | CAZ | H4 | 110.5° | 109.5° |
| CAY | CAZ | H5 | 110.5° | 109.5° |
| CAZ | CAY | H6 | 111.2° | 109.4° |
| CAZ | CAY | H7 | 111.2° | 109.5° |
| CAP | CAO | CAN | 120.0° | 120.1° |
| CAP | CAO | CL | 118.2° | 119.9° |
| CAO | CAP | H18 | 119.2° | 120.1° |
| CAL | CAM | CAN | 119.7° | 120.2° |
| CAL | CAM | H20 | 120.1° | 120.0° |
| CAM | CAL | H21 | 119.6° | 120.1° |
| CAN | CAO | CL | 121.7° | 120.0° |
| CAO | CAN | CAM | 119.8° | 120.2° |
| CAO | CAN | H19 | 120.1° | 119.8° |
| CAM | CAN | H19 | 120.1° | 119.9° |
| CAN | CAM | H20 | 120.1° | 119.9° |
| H2 | CBA | H3 | 109.5° | 109.5° |
| H4 | CAZ | H5 | 109.4° | 109.5° |
| H6 | CAY | H7 | 109.5° | 109.5° |
| H12 | CAJ | H13 | 109.5° | 109.5° |
| H14 | NAH | H15 | 109.5° | 120.0° |
| H16 | NAG | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAH | C2 | N3 | N1 | 179.7° | 179.4° |
| NAH | C2 | N3 | C4 | 179.9° | 180.0° |
| NAH | C2 | N1 | C6 | 179.9° | 179.7° |
| C2 | NAH | H14 | H15 | 120.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.2° | 0.3° |
| C2 | N3 | C4 | CAJ | 179.9° | 179.7° |
| C2 | N3 | C4 | C5 | 0.8° | 0.5° |
| N3 | C2 | NAH | H14 | 0.0° | 0.0° |
| N3 | C2 | NAH | H15 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.3° | 0.6° |
| C2 | N1 | C6 | C5 | 1.0° | 0.0° |
| C2 | N1 | C6 | NAG | 180.0° | 179.9° |
| N1 | C2 | NAH | H14 | 179.7° | 179.4° |
| N1 | C2 | NAH | H15 | 59.7° | 0.5° |
| N3 | C4 | CAJ | C5 | 179.1° | 179.7° |
| N3 | C4 | CAJ | OAK | 133.8° | 90.2° |
| N3 | C4 | C5 | C6 | 1.9° | 0.2° |
| N3 | C4 | C5 | CAI | 178.8° | 179.8° |
| N3 | C4 | CAJ | H12 | 107.2° | 29.7° |
| N3 | C4 | CAJ | H13 | 14.7° | 149.7° |
| N1 | C6 | C5 | C4 | 2.1° | 0.0° |
| N1 | C6 | C5 | NAG | 179.0° | 180.0° |
| N1 | C6 | C5 | CAI | 179.0° | 179.9° |
| N1 | C6 | NAG | H16 | 0.0° | 179.9° |
| N1 | C6 | NAG | H17 | 120.0° | 0.0° |
| C4 | CAJ | OAK | H12 | 119.1° | 119.9° |
| C4 | CAJ | OAK | H13 | 119.1° | 120.0° |
| CAJ | C4 | C5 | C6 | 179.0° | 180.0° |
| CAJ | C4 | C5 | CAI | 2.1° | 0.1° |
| C4 | CAJ | OAK | CAR | 155.7° | 180.0° |
| C4 | CAJ | H12 | H13 | 122.7° | 120.0° |
| C5 | C4 | CAJ | OAK | 45.3° | 90.0° |
| C4 | C5 | C6 | CAI | 176.9° | 180.0° |
| C4 | C5 | C6 | NAG | 179.0° | 180.0° |
| C4 | C5 | CAI | CAP | 114.7° | 115.0° |
| C4 | C5 | CAI | CAL | 63.4° | 65.2° |
| C5 | C4 | CAJ | H12 | 73.7° | 150.0° |
| C5 | C4 | CAJ | H13 | 164.4° | 30.0° |
| CAJ | OAK | CAR | CAW | 134.8° | 180.0° |
| CAJ | OAK | CAR | CAS | 46.5° | 0.0° |
| OAK | CAJ | H12 | H13 | 122.7° | 120.0° |
| C6 | C5 | CAI | CAP | 68.5° | 65.1° |
| C6 | C5 | CAI | CAL | 113.4° | 114.7° |
| C5 | C6 | NAG | H16 | 178.9° | 0.0° |
| C5 | C6 | NAG | H17 | 61.0° | 179.9° |
| NAG | C6 | C5 | CAI | 2.1° | 0.0° |
| C6 | NAG | H16 | H17 | 120.0° | 179.9° |
| OBD | CBB | CBA | OBC | 177.9° | 179.9° |
| OBD | CBB | CBA | CAZ | 86.1° | 0.0° |
| OBD | CBB | OBC | H1 | 0.0° | 0.1° |
| OBD | CBB | CBA | H2 | 32.2° | 120.0° |
| OBD | CBB | CBA | H3 | 155.7° | 119.9° |
| CBB | CBA | CAZ | H2 | 118.2° | 120.0° |
| CBB | CBA | CAZ | H3 | 118.2° | 120.0° |
| CBB | CBA | CAZ | CAY | 107.2° | 180.0° |
| CBA | CBB | OBC | H1 | 177.7° | 180.0° |
| CBB | CBA | H2 | H3 | 125.0° | 120.0° |
| CBB | CBA | CAZ | H4 | 133.4° | 60.0° |
| CBB | CBA | CAZ | H5 | 12.1° | 60.0° |
| OBC | CBB | CBA | CAZ | 91.8° | 180.0° |
| OBC | CBB | CBA | H2 | 150.0° | 60.0° |
| OBC | CBB | CBA | H3 | 26.4° | 60.0° |
| CBA | CAZ | CAY | OAX | 41.1° | 179.9° |
| CBA | CAZ | CAY | H4 | 119.3° | 120.0° |
| CBA | CAZ | CAY | H5 | 119.3° | 120.0° |
| CAZ | CBA | H2 | H3 | 125.0° | 120.0° |
| CBA | CAZ | H4 | H5 | 122.0° | 120.0° |
| CBA | CAZ | CAY | H6 | 77.7° | 60.0° |
| CBA | CAZ | CAY | H7 | 160.0° | 60.0° |
| C5 | CAI | CAP | CAL | 178.2° | 179.8° |
| C5 | CAI | CAP | CAO | 179.1° | 180.0° |
| C5 | CAI | CAL | CAM | 179.7° | 179.7° |
| C5 | CAI | CAP | H18 | 0.9° | 0.1° |
| C5 | CAI | CAL | H21 | 0.4° | 0.1° |
| OAK | CAR | CAW | CAS | 178.7° | 180.0° |
| OAK | CAR | CAW | CAV | 179.6° | 179.9° |
| OAK | CAR | CAS | CAT | 179.3° | 179.8° |
| OAK | CAR | CAW | H8 | 0.4° | 0.1° |
| OAK | CAR | CAS | H11 | 0.7° | 0.0° |
| CAR | OAK | CAJ | H12 | 85.3° | 60.1° |
| CAR | OAK | CAJ | H13 | 36.6° | 60.0° |
| CAR | CAW | CAV | H8 | 180.0° | 179.9° |
| CAR | CAW | CAV | OAX | 178.8° | 180.0° |
| CAR | CAW | CAV | CAU | 0.8° | 0.3° |
| CAW | CAR | CAS | CAT | 0.6° | 0.2° |
| CAW | CAR | CAS | H11 | 179.4° | 180.0° |
| CAV | CAW | CAR | CAS | 0.9° | 0.0° |
| CAW | CAV | OAX | CAU | 179.6° | 179.7° |
| CAW | CAV | OAX | CAY | 63.2° | 179.7° |
| CAW | CAV | CAU | CAT | 0.4° | 0.3° |
| CAW | CAV | CAU | H9 | 179.6° | 179.7° |
| CAR | CAS | CAT | H11 | 180.0° | 179.7° |
| CAR | CAS | CAT | CAU | 0.3° | 0.3° |
| CAS | CAR | CAW | H8 | 179.1° | 179.9° |
| CAR | CAS | CAT | H10 | 179.7° | 179.7° |
| OAX | CAV | CAU | CAT | 179.1° | 180.0° |
| CAV | OAX | CAY | CAZ | 161.5° | 180.0° |
| CAV | OAX | CAY | H6 | 79.7° | 60.1° |
| CAV | OAX | CAY | H7 | 42.6° | 59.9° |
| OAX | CAV | CAW | H8 | 1.2° | 0.1° |
| OAX | CAV | CAU | H9 | 0.9° | 0.0° |
| CAY | OAX | CAV | CAU | 117.2° | 0.1° |
| OAX | CAY | CAZ | H6 | 118.8° | 120.0° |
| OAX | CAY | CAZ | H7 | 118.9° | 120.1° |
| OAX | CAY | CAZ | H4 | 78.2° | 60.0° |
| OAX | CAY | CAZ | H5 | 160.5° | 60.0° |
| OAX | CAY | H6 | H7 | 123.3° | 120.1° |
| CAV | CAU | CAT | CAS | 0.2° | 0.0° |
| CAV | CAU | CAT | H9 | 180.0° | 180.0° |
| CAU | CAV | CAW | H8 | 179.2° | 179.8° |
| CAV | CAU | CAT | H10 | 179.8° | 179.9° |
| CAS | CAT | CAU | H10 | 180.0° | 179.9° |
| CAS | CAT | CAU | H9 | 179.8° | 180.0° |
| CAU | CAT | CAS | H11 | 179.7° | 180.0° |
| CAI | CAP | CAO | H18 | 180.0° | 179.9° |
| CAP | CAI | CAL | CAM | 2.2° | 0.5° |
| CAI | CAP | CAO | CAN | 2.2° | 0.1° |
| CAI | CAP | CAO | CL | 178.3° | 180.0° |
| CAP | CAI | CAL | H21 | 177.8° | 179.7° |
| CAL | CAI | CAP | CAO | 2.7° | 0.2° |
| CAI | CAL | CAM | H21 | 180.0° | 179.8° |
| CAI | CAL | CAM | CAN | 1.1° | 0.5° |
| CAL | CAI | CAP | H18 | 177.3° | 179.7° |
| CAI | CAL | CAM | H20 | 178.8° | 179.7° |
| CAY | CAZ | CBA | H2 | 11.0° | 60.0° |
| CAY | CAZ | CBA | H3 | 134.6° | 60.0° |
| CAY | CAZ | H4 | H5 | 122.0° | 120.0° |
| CAZ | CAY | H6 | H7 | 123.2° | 120.0° |
| CAP | CAO | CAN | CL | 179.5° | 180.0° |
| CAP | CAO | CAN | CAM | 1.0° | 0.0° |
| CAP | CAO | CAN | H19 | 179.0° | 180.0° |
| CAL | CAM | CAN | CAO | 0.5° | 0.2° |
| CAL | CAM | CAN | H20 | 180.0° | 179.8° |
| CAL | CAM | CAN | H19 | 179.5° | 179.7° |
| CAO | CAN | CAM | H19 | 180.0° | 180.0° |
| CAN | CAO | CAP | H18 | 177.8° | 180.0° |
| CAO | CAN | CAM | H20 | 179.5° | 180.0° |
| CL | CAO | CAN | CAM | 179.5° | 180.0° |
| CL | CAO | CAP | H18 | 1.7° | 0.0° |
| CL | CAO | CAN | H19 | 0.5° | 0.0° |
| CAN | CAM | CAL | H21 | 178.8° | 179.7° |
| H2 | CBA | CAZ | H4 | 108.3° | 180.0° |
| H2 | CBA | CAZ | H5 | 130.3° | 60.0° |
| H3 | CBA | CAZ | H4 | 15.2° | 60.0° |
| H3 | CBA | CAZ | H5 | 106.1° | 180.0° |
| H4 | CAZ | CAY | H6 | 163.0° | 180.0° |
| H4 | CAZ | CAY | H7 | 40.7° | 60.0° |
| H5 | CAZ | CAY | H6 | 41.6° | 60.0° |
| H5 | CAZ | CAY | H7 | 80.6° | 180.0° |
| H9 | CAU | CAT | H10 | 0.2° | 0.0° |
| H10 | CAT | CAS | H11 | 0.3° | 0.1° |
| H19 | CAN | CAM | H20 | 0.5° | 0.0° |
| H20 | CAM | CAL | H21 | 1.2° | 0.0° |
