DQ9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAH | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| OBC | CBB | doub | 1.21Å | 1.26Å | |
| CAQ | CAJ | sing | 1.53Å | 1.52Å | |
| CAQ | CAR | sing | 1.53Å | 1.51Å | |
| C4 | CAJ | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| OBD | CBB | sing | 1.34Å | 1.26Å | |
| CBB | CBA | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | NAG | sing | 1.38Å | 1.38Å | |
| OAS | CAR | sing | 1.43Å | 1.42Å | |
| OAS | CAT | sing | 1.36Å | 1.40Å | |
| C5 | CAI | sing | 1.48Å | 1.41Å | |
| CAY | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.39Å | 1.41Å | Aromatic |
| CAT | CAU | sing | 1.39Å | 1.38Å | Aromatic |
| CBA | OAZ | sing | 1.43Å | 1.46Å | |
| CAI | CAO | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| OAZ | CAX | sing | 1.36Å | 1.40Å | |
| CAX | CAW | doub | 1.39Å | 1.36Å | Aromatic |
| CAU | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.42Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.37Å | Aromatic |
| CAN | CL | sing | 1.74Å | 1.75Å | |
| CAN | CAM | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| OBD | H1 | sing | 0.97Å | 0.95Å | |
| CBA | H2 | sing | 1.09Å | 1.10Å | |
| CBA | H3 | sing | 1.09Å | 1.10Å | |
| CAY | H4 | sing | 1.08Å | 1.08Å | |
| CAW | H5 | sing | 1.08Å | 1.08Å | |
| CAV | H6 | sing | 1.08Å | 1.08Å | |
| CAU | H7 | sing | 1.08Å | 1.08Å | |
| CAR | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| 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 | |
| CAO | H18 | sing | 1.08Å | 1.08Å | |
| CAM | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| CAK | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAH | C2 | N3 | 121.3° | 119.1° |
| NAH | C2 | N1 | 119.9° | 119.0° |
| C2 | NAH | H14 | 109.5° | 120.0° |
| C2 | NAH | H15 | 109.5° | 120.0° |
| N3 | C2 | N1 | 118.8° | 121.9° |
| C2 | N3 | C4 | 125.6° | 121.1° |
| C2 | N1 | C6 | 119.8° | 120.7° |
| N3 | C4 | CAJ | 117.1° | 120.4° |
| N3 | C4 | C5 | 116.8° | 119.1° |
| N1 | C6 | C5 | 122.0° | 118.9° |
| N1 | C6 | NAG | 118.5° | 120.5° |
| OBC | CBB | OBD | 123.8° | 119.9° |
| OBC | CBB | CBA | 117.1° | 120.0° |
| CAJ | CAQ | CAR | 105.3° | 109.5° |
| CAQ | CAJ | C4 | 105.9° | 109.5° |
| CAJ | CAQ | H10 | 110.5° | 109.4° |
| CAJ | CAQ | H11 | 110.5° | 109.5° |
| CAQ | CAJ | H12 | 110.4° | 109.5° |
| CAQ | CAJ | H13 | 110.3° | 109.5° |
| CAQ | CAR | OAS | 103.9° | 109.4° |
| CAQ | CAR | H8 | 110.9° | 109.4° |
| CAQ | CAR | H9 | 110.9° | 109.5° |
| CAR | CAQ | H10 | 110.5° | 109.5° |
| CAR | CAQ | H11 | 110.5° | 109.5° |
| CAJ | C4 | C5 | 126.1° | 120.4° |
| C4 | CAJ | H12 | 110.4° | 109.5° |
| C4 | CAJ | H13 | 110.4° | 109.5° |
| C4 | C5 | C6 | 117.0° | 118.3° |
| C4 | C5 | CAI | 122.1° | 120.9° |
| OBD | CBB | CBA | 119.0° | 120.0° |
| CBB | OBD | H1 | 109.5° | 117.0° |
| CBB | CBA | OAZ | 107.7° | 109.4° |
| CBB | CBA | H2 | 109.9° | 109.5° |
| CBB | CBA | H3 | 109.9° | 109.4° |
| C5 | C6 | NAG | 119.5° | 120.6° |
| C6 | C5 | CAI | 120.9° | 120.8° |
| C6 | NAG | H16 | 109.5° | 120.0° |
| C6 | NAG | H17 | 109.5° | 120.1° |
| CAR | OAS | CAT | 117.0° | 117.0° |
| OAS | CAR | H8 | 110.9° | 109.5° |
| OAS | CAR | H9 | 110.9° | 109.5° |
| OAS | CAT | CAY | 121.3° | 120.0° |
| OAS | CAT | CAU | 119.8° | 120.1° |
| C5 | CAI | CAO | 119.7° | 120.1° |
| C5 | CAI | CAK | 124.2° | 120.1° |
| CAT | CAY | CAX | 121.5° | 119.9° |
| CAY | CAT | CAU | 118.7° | 119.9° |
| CAT | CAY | H4 | 119.2° | 120.0° |
| CAY | CAX | OAZ | 126.7° | 120.0° |
| CAY | CAX | CAW | 117.1° | 119.9° |
| CAX | CAY | H4 | 119.3° | 120.1° |
| CAT | CAU | CAV | 119.7° | 120.0° |
| CAT | CAU | H7 | 120.1° | 119.9° |
| CBA | OAZ | CAX | 119.6° | 117.0° |
| OAZ | CBA | H2 | 109.9° | 109.4° |
| OAZ | CBA | H3 | 109.9° | 109.5° |
| CAO | CAI | CAK | 116.0° | 119.8° |
| CAI | CAO | CAN | 121.2° | 119.8° |
| CAI | CAO | H18 | 119.4° | 120.1° |
| CAI | CAK | CAL | 123.0° | 119.9° |
| CAI | CAK | H21 | 118.5° | 120.1° |
| OAZ | CAX | CAW | 116.2° | 120.1° |
| CAX | CAW | CAV | 122.4° | 120.1° |
| CAX | CAW | H5 | 118.8° | 119.9° |
| CAU | CAV | CAW | 120.4° | 120.2° |
| CAU | CAV | H6 | 119.8° | 119.9° |
| CAV | CAU | H7 | 120.1° | 120.1° |
| CAO | CAN | CL | 116.3° | 119.9° |
| CAO | CAN | CAM | 121.3° | 120.1° |
| CAN | CAO | H18 | 119.4° | 120.1° |
| CAK | CAL | CAM | 119.6° | 120.1° |
| CAK | CAL | H20 | 120.2° | 119.9° |
| CAL | CAK | H21 | 118.5° | 120.0° |
| CAV | CAW | H5 | 118.8° | 120.0° |
| CAW | CAV | H6 | 119.8° | 120.0° |
| CL | CAN | CAM | 122.4° | 119.9° |
| CAN | CAM | CAL | 118.9° | 120.2° |
| CAN | CAM | H19 | 120.6° | 119.9° |
| CAL | CAM | H19 | 120.6° | 119.9° |
| CAM | CAL | H20 | 120.3° | 119.9° |
| H2 | CBA | H3 | 109.5° | 109.5° |
| H8 | CAR | H9 | 109.4° | 109.5° |
| H10 | CAQ | H11 | 109.5° | 109.5° |
| H12 | CAJ | H13 | 109.5° | 109.5° |
| H14 | NAH | H15 | 109.5° | 120.0° |
| H16 | NAG | H17 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAH | C2 | N3 | N1 | 179.0° | 179.4° |
| NAH | C2 | N3 | C4 | 178.7° | 180.0° |
| NAH | C2 | N1 | C6 | 179.1° | 179.7° |
| C2 | NAH | H14 | H15 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 1.9° | 0.3° |
| C2 | N3 | C4 | CAJ | 179.4° | 179.7° |
| C2 | N3 | C4 | C5 | 2.2° | 0.6° |
| N3 | C2 | NAH | H14 | 0.0° | 0.1° |
| N3 | C2 | NAH | H15 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 2.3° | 0.6° |
| C2 | N1 | C6 | C5 | 1.5° | 0.0° |
| C2 | N1 | C6 | NAG | 179.7° | 180.0° |
| N1 | C2 | NAH | H14 | 179.0° | 179.5° |
| N1 | C2 | NAH | H15 | 58.9° | 0.6° |
| N3 | C4 | CAJ | CAQ | 78.9° | 86.4° |
| N3 | C4 | CAJ | C5 | 178.3° | 179.8° |
| N3 | C4 | C5 | C6 | 1.5° | 0.3° |
| N3 | C4 | C5 | CAI | 179.9° | 179.8° |
| N3 | C4 | CAJ | H12 | 40.5° | 153.6° |
| N3 | C4 | CAJ | H13 | 161.7° | 33.6° |
| N1 | C6 | C5 | C4 | 1.3° | 0.0° |
| N1 | C6 | C5 | NAG | 178.2° | 180.0° |
| N1 | C6 | C5 | CAI | 179.9° | 180.0° |
| N1 | C6 | NAG | H16 | 0.0° | 180.0° |
| N1 | C6 | NAG | H17 | 120.0° | 0.0° |
| OBC | CBB | OBD | CBA | 178.1° | 179.9° |
| OBC | CBB | CBA | OAZ | 169.9° | 0.0° |
| OBC | CBB | OBD | H1 | 0.0° | 0.0° |
| OBC | CBB | CBA | H2 | 50.1° | 119.9° |
| OBC | CBB | CBA | H3 | 70.4° | 120.0° |
| CAJ | CAQ | CAR | H10 | 119.3° | 120.0° |
| CAJ | CAQ | CAR | H11 | 119.4° | 120.0° |
| CAQ | CAJ | C4 | H12 | 119.4° | 120.0° |
| CAQ | CAJ | C4 | H13 | 119.4° | 120.0° |
| CAQ | CAJ | C4 | C5 | 102.8° | 93.4° |
| CAJ | CAQ | CAR | OAS | 176.9° | 180.0° |
| CAJ | CAQ | CAR | H8 | 64.0° | 60.0° |
| CAJ | CAQ | CAR | H9 | 57.8° | 60.0° |
| CAJ | CAQ | H10 | H11 | 122.0° | 120.0° |
| CAQ | CAJ | H12 | H13 | 121.6° | 120.0° |
| CAR | CAQ | CAJ | C4 | 92.4° | 175.5° |
| CAQ | CAR | OAS | H8 | 119.1° | 120.0° |
| CAQ | CAR | OAS | H9 | 119.1° | 120.0° |
| CAQ | CAR | OAS | CAT | 176.6° | 180.0° |
| CAQ | CAR | H8 | H9 | 122.6° | 120.0° |
| CAR | CAQ | H10 | H11 | 121.9° | 120.0° |
| CAR | CAQ | CAJ | H12 | 148.1° | 64.5° |
| CAR | CAQ | CAJ | H13 | 27.0° | 55.5° |
| CAJ | C4 | C5 | C6 | 179.8° | 180.0° |
| CAJ | C4 | C5 | CAI | 1.7° | 0.0° |
| C4 | CAJ | CAQ | H10 | 148.2° | 64.5° |
| C4 | CAJ | CAQ | H11 | 26.9° | 55.5° |
| C4 | CAJ | H12 | H13 | 121.7° | 120.0° |
| C4 | C5 | C6 | CAI | 178.6° | 180.0° |
| C4 | C5 | C6 | NAG | 179.5° | 180.0° |
| C4 | C5 | CAI | CAO | 111.7° | 111.4° |
| C4 | C5 | CAI | CAK | 63.9° | 68.8° |
| C5 | C4 | CAJ | H12 | 137.8° | 26.6° |
| C5 | C4 | CAJ | H13 | 16.6° | 146.6° |
| OBD | CBB | CBA | OAZ | 11.9° | 179.9° |
| OBD | CBB | CBA | H2 | 131.6° | 60.0° |
| OBD | CBB | CBA | H3 | 107.8° | 60.1° |
| CBB | CBA | OAZ | H2 | 119.7° | 120.0° |
| CBB | CBA | OAZ | H3 | 119.7° | 120.0° |
| CBB | CBA | OAZ | CAX | 84.5° | 180.0° |
| CBA | CBB | OBD | H1 | 178.1° | 180.0° |
| CBB | CBA | H2 | H3 | 120.8° | 120.0° |
| C6 | C5 | CAI | CAO | 66.8° | 68.6° |
| C6 | C5 | CAI | CAK | 117.6° | 111.2° |
| C5 | C6 | NAG | H16 | 178.2° | 0.0° |
| C5 | C6 | NAG | H17 | 58.2° | 180.0° |
| NAG | C6 | C5 | CAI | 1.9° | 0.0° |
| C6 | NAG | H16 | H17 | 120.0° | 179.9° |
| CAR | OAS | CAT | CAY | 167.4° | 180.0° |
| CAR | OAS | CAT | CAU | 16.7° | 0.1° |
| OAS | CAR | H8 | H9 | 122.6° | 120.0° |
| OAS | CAR | CAQ | H10 | 57.6° | 60.0° |
| OAS | CAR | CAQ | H11 | 63.8° | 60.0° |
| OAS | CAT | CAY | CAU | 176.0° | 179.9° |
| OAS | CAT | CAY | CAX | 179.9° | 180.0° |
| OAS | CAT | CAU | CAV | 179.4° | 179.8° |
| OAS | CAT | CAY | H4 | 0.1° | 0.1° |
| OAS | CAT | CAU | H7 | 0.5° | 0.1° |
| CAT | OAS | CAR | H8 | 57.5° | 60.0° |
| CAT | OAS | CAR | H9 | 64.3° | 60.0° |
| C5 | CAI | CAO | CAK | 176.0° | 179.8° |
| C5 | CAI | CAO | CAN | 178.3° | 180.0° |
| C5 | CAI | CAK | CAL | 178.6° | 179.7° |
| C5 | CAI | CAO | H18 | 1.7° | 0.0° |
| C5 | CAI | CAK | H21 | 1.3° | 0.0° |
| CAT | CAY | CAX | H4 | 180.0° | 179.9° |
| CAT | CAY | CAX | OAZ | 179.8° | 180.0° |
| CAT | CAY | CAX | CAW | 2.7° | 0.2° |
| CAY | CAT | CAU | CAV | 3.4° | 0.3° |
| CAY | CAT | CAU | H7 | 176.6° | 180.0° |
| CAX | CAY | CAT | CAU | 3.9° | 0.1° |
| CAY | CAX | OAZ | CBA | 32.3° | 179.8° |
| CAY | CAX | OAZ | CAW | 177.5° | 179.8° |
| CAY | CAX | CAW | CAV | 1.0° | 0.2° |
| CAY | CAX | CAW | H5 | 179.0° | 179.7° |
| CAT | CAU | CAV | H7 | 180.0° | 179.7° |
| CAT | CAU | CAV | CAW | 1.8° | 0.3° |
| CAU | CAT | CAY | H4 | 176.1° | 180.0° |
| CAT | CAU | CAV | H6 | 178.2° | 179.7° |
| CBA | OAZ | CAX | CAW | 150.2° | 0.0° |
| OAZ | CBA | H2 | H3 | 120.8° | 120.1° |
| CAI | CAO | CAN | H18 | 180.0° | 180.0° |
| CAO | CAI | CAK | CAL | 2.8° | 0.5° |
| CAI | CAO | CAN | CL | 178.5° | 179.9° |
| CAI | CAO | CAN | CAM | 1.0° | 0.0° |
| CAO | CAI | CAK | H21 | 177.1° | 179.8° |
| CAK | CAI | CAO | CAN | 2.3° | 0.2° |
| CAI | CAK | CAL | H21 | 180.0° | 179.7° |
| CAI | CAK | CAL | CAM | 0.1° | 0.7° |
| CAK | CAI | CAO | H18 | 177.8° | 179.7° |
| CAI | CAK | CAL | H20 | 179.9° | 179.7° |
| OAZ | CAX | CAW | CAV | 178.8° | 180.0° |
| CAX | OAZ | CBA | H2 | 35.2° | 60.1° |
| CAX | OAZ | CBA | H3 | 155.8° | 60.0° |
| OAZ | CAX | CAY | H4 | 0.2° | 0.1° |
| OAZ | CAX | CAW | H5 | 1.2° | 0.1° |
| CAX | CAW | CAV | CAU | 0.6° | 0.1° |
| CAX | CAW | CAV | H5 | 180.0° | 179.9° |
| CAW | CAX | CAY | H4 | 177.3° | 179.7° |
| CAX | CAW | CAV | H6 | 179.4° | 179.9° |
| CAU | CAV | CAW | H6 | 180.0° | 180.0° |
| CAU | CAV | CAW | H5 | 179.4° | 180.0° |
| CAO | CAN | CL | CAM | 177.5° | 179.9° |
| CAO | CAN | CAM | CAL | 3.8° | 0.1° |
| CAO | CAN | CAM | H19 | 176.2° | 180.0° |
| CAK | CAL | CAM | CAN | 3.3° | 0.4° |
| CAK | CAL | CAM | H20 | 180.0° | 179.6° |
| CAK | CAL | CAM | H19 | 176.7° | 179.7° |
| CAW | CAV | CAU | H7 | 178.2° | 180.0° |
| CL | CAN | CAM | CAL | 178.8° | 179.9° |
| CL | CAN | CAO | H18 | 1.5° | 0.0° |
| CL | CAN | CAM | H19 | 1.2° | 0.1° |
| CAN | CAM | CAL | H19 | 180.0° | 179.8° |
| CAM | CAN | CAO | H18 | 179.0° | 180.0° |
| CAN | CAM | CAL | H20 | 176.8° | 179.9° |
| CAM | CAL | CAK | H21 | 179.9° | 179.7° |
| H5 | CAW | CAV | H6 | 0.7° | 0.0° |
| H6 | CAV | CAU | H7 | 1.8° | 0.0° |
| H8 | CAR | CAQ | H10 | 176.7° | 180.0° |
| H8 | CAR | CAQ | H11 | 55.3° | 60.0° |
| H9 | CAR | CAQ | H10 | 61.6° | 59.9° |
| H9 | CAR | CAQ | H11 | 177.1° | 180.0° |
| H10 | CAQ | CAJ | H12 | 28.8° | 55.5° |
| H10 | CAQ | CAJ | H13 | 92.3° | 175.5° |
| H11 | CAQ | CAJ | H12 | 92.5° | 175.5° |
| H11 | CAQ | CAJ | H13 | 146.3° | 64.5° |
| H19 | CAM | CAL | H20 | 3.3° | 0.1° |
| H20 | CAL | CAK | H21 | 0.1° | 0.1° |
