DQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAH | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.38Å | Aromatic |
| CAP | CAJ | sing | 1.53Å | 1.49Å | |
| CAP | CAR | sing | 1.53Å | 1.54Å | |
| C4 | CAJ | sing | 1.51Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| CAR | OAS | sing | 1.43Å | 1.41Å | |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | NAG | sing | 1.38Å | 1.35Å | |
| C5 | CAI | sing | 1.48Å | 1.42Å | |
| OAS | CAT | sing | 1.36Å | 1.41Å | |
| CAV | CAT | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAT | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAI | CAL | doub | 1.39Å | 1.37Å | Aromatic |
| CAI | CAN | sing | 1.39Å | 1.38Å | Aromatic |
| CAU | CAW | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.43Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.41Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CL | sing | 1.74Å | 1.75Å | |
| CAK | CAM | doub | 1.39Å | 1.36Å | Aromatic |
| CAO | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAM | H2 | sing | 1.08Å | 1.08Å | |
| CAO | H3 | sing | 1.08Å | 1.08Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| NAG | H5 | sing | 0.97Å | 1.00Å | |
| NAG | H6 | sing | 0.97Å | 1.00Å | |
| NAH | H7 | sing | 0.97Å | 1.00Å | |
| NAH | H8 | sing | 0.97Å | 1.00Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAU | H16 | sing | 1.08Å | 1.08Å | |
| CAW | H17 | sing | 1.08Å | 1.08Å | |
| CAY | H18 | sing | 1.08Å | 1.08Å | |
| CAX | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAH | C2 | N3 | 120.7° | 119.0° |
| NAH | C2 | N1 | 120.2° | 119.1° |
| C2 | NAH | H7 | 109.5° | 120.0° |
| C2 | NAH | H8 | 109.4° | 119.9° |
| N3 | C2 | N1 | 119.1° | 121.9° |
| C2 | N3 | C4 | 122.7° | 121.1° |
| C2 | N1 | C6 | 120.6° | 120.7° |
| N3 | C4 | CAJ | 116.3° | 120.4° |
| N3 | C4 | C5 | 119.0° | 119.1° |
| N1 | C6 | C5 | 120.3° | 118.9° |
| N1 | C6 | NAG | 121.0° | 120.5° |
| CAJ | CAP | CAR | 113.7° | 109.4° |
| CAP | CAJ | C4 | 110.1° | 109.4° |
| CAP | CAJ | H9 | 109.3° | 109.5° |
| CAP | CAJ | H10 | 109.3° | 109.5° |
| CAJ | CAP | H11 | 108.4° | 109.5° |
| CAJ | CAP | H12 | 108.4° | 109.4° |
| CAP | CAR | OAS | 109.5° | 109.5° |
| CAR | CAP | H11 | 108.4° | 109.5° |
| CAR | CAP | H12 | 108.4° | 109.5° |
| CAP | CAR | H13 | 109.5° | 109.5° |
| CAP | CAR | H14 | 109.4° | 109.5° |
| CAJ | C4 | C5 | 124.6° | 120.5° |
| C4 | CAJ | H9 | 109.3° | 109.5° |
| C4 | CAJ | H10 | 109.3° | 109.4° |
| C4 | C5 | C6 | 118.1° | 118.3° |
| C4 | C5 | CAI | 121.4° | 120.9° |
| CAR | OAS | CAT | 111.1° | 117.0° |
| OAS | CAR | H13 | 109.5° | 109.5° |
| OAS | CAR | H14 | 109.5° | 109.5° |
| C5 | C6 | NAG | 118.6° | 120.6° |
| C6 | C5 | CAI | 120.4° | 120.9° |
| C6 | NAG | H5 | 109.5° | 120.0° |
| C6 | NAG | H6 | 109.4° | 120.0° |
| C5 | CAI | CAL | 119.9° | 120.2° |
| C5 | CAI | CAN | 122.8° | 120.1° |
| OAS | CAT | CAV | 122.9° | 120.0° |
| OAS | CAT | CAX | 120.0° | 120.0° |
| CAT | CAV | CAU | 123.3° | 119.9° |
| CAV | CAT | CAX | 117.1° | 119.9° |
| CAT | CAV | H15 | 118.3° | 120.1° |
| CAV | CAU | CAW | 118.9° | 120.0° |
| CAU | CAV | H15 | 118.4° | 120.0° |
| CAV | CAU | H16 | 120.5° | 120.0° |
| CAT | CAX | CAY | 120.3° | 119.9° |
| CAT | CAX | H19 | 119.8° | 120.1° |
| CAL | CAI | CAN | 117.2° | 119.7° |
| CAI | CAL | CAK | 120.6° | 119.9° |
| CAI | CAL | H1 | 119.7° | 120.0° |
| CAI | CAN | CAO | 122.5° | 119.9° |
| CAI | CAN | H4 | 118.7° | 120.1° |
| CAU | CAW | CAY | 118.9° | 120.1° |
| CAW | CAU | H16 | 120.6° | 120.0° |
| CAU | CAW | H17 | 120.6° | 120.0° |
| CAL | CAK | CL | 117.8° | 120.0° |
| CAL | CAK | CAM | 121.9° | 120.1° |
| CAK | CAL | H1 | 119.7° | 120.1° |
| CAN | CAO | CAM | 119.6° | 120.2° |
| CAN | CAO | H3 | 120.2° | 119.9° |
| CAO | CAN | H4 | 118.8° | 120.1° |
| CAX | CAY | CAW | 121.4° | 120.1° |
| CAX | CAY | H18 | 119.3° | 120.0° |
| CAY | CAX | H19 | 119.8° | 120.0° |
| CAY | CAW | H17 | 120.5° | 120.0° |
| CAW | CAY | H18 | 119.3° | 119.9° |
| CL | CAK | CAM | 120.2° | 119.9° |
| CAK | CAM | CAO | 118.0° | 120.2° |
| CAK | CAM | H2 | 121.0° | 119.9° |
| CAO | CAM | H2 | 121.0° | 119.9° |
| CAM | CAO | H3 | 120.2° | 119.9° |
| H5 | NAG | H6 | 109.5° | 120.0° |
| H7 | NAH | H8 | 109.5° | 120.1° |
| H9 | CAJ | H10 | 109.5° | 109.5° |
| H11 | CAP | H12 | 109.5° | 109.5° |
| H13 | CAR | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAH | C2 | N3 | N1 | 177.1° | 179.5° |
| NAH | C2 | N3 | C4 | 179.1° | 180.0° |
| NAH | C2 | N1 | C6 | 179.6° | 179.8° |
| C2 | NAH | H7 | H8 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 2.5° | 0.3° |
| C2 | N3 | C4 | CAJ | 179.8° | 179.7° |
| C2 | N3 | C4 | C5 | 2.9° | 0.5° |
| N3 | C2 | NAH | H7 | 0.0° | 0.0° |
| N3 | C2 | NAH | H8 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 3.8° | 0.6° |
| C2 | N1 | C6 | C5 | 0.4° | 0.1° |
| C2 | N1 | C6 | NAG | 177.6° | 180.0° |
| N1 | C2 | NAH | H7 | 177.1° | 179.5° |
| N1 | C2 | NAH | H8 | 57.1° | 0.5° |
| N3 | C4 | CAJ | CAP | 65.5° | 91.5° |
| N3 | C4 | CAJ | C5 | 177.1° | 179.7° |
| N3 | C4 | C5 | C6 | 0.7° | 0.3° |
| N3 | C4 | C5 | CAI | 179.6° | 179.7° |
| N3 | C4 | CAJ | H9 | 54.6° | 28.6° |
| N3 | C4 | CAJ | H10 | 174.4° | 148.6° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | NAG | 178.1° | 180.0° |
| N1 | C6 | C5 | CAI | 178.4° | 180.0° |
| N1 | C6 | NAG | H5 | 0.0° | 180.0° |
| N1 | C6 | NAG | H6 | 120.0° | 0.0° |
| CAJ | CAP | CAR | H11 | 120.6° | 120.1° |
| CAJ | CAP | CAR | H12 | 120.6° | 119.9° |
| CAP | CAJ | C4 | H9 | 120.1° | 120.1° |
| CAP | CAJ | C4 | H10 | 120.1° | 119.9° |
| CAP | CAJ | C4 | C5 | 117.4° | 88.8° |
| CAJ | CAP | CAR | OAS | 62.1° | 180.0° |
| CAP | CAJ | H9 | H10 | 119.7° | 120.0° |
| CAJ | CAP | H11 | H12 | 118.0° | 120.0° |
| CAJ | CAP | CAR | H13 | 177.8° | 59.9° |
| CAJ | CAP | CAR | H14 | 57.8° | 60.1° |
| CAR | CAP | CAJ | C4 | 77.8° | 176.2° |
| CAP | CAR | OAS | H13 | 120.0° | 120.0° |
| CAP | CAR | OAS | H14 | 120.0° | 120.0° |
| CAP | CAR | OAS | CAT | 170.6° | 180.0° |
| CAR | CAP | CAJ | H9 | 162.1° | 63.8° |
| CAR | CAP | CAJ | H10 | 42.3° | 56.3° |
| CAR | CAP | H11 | H12 | 118.1° | 120.0° |
| CAP | CAR | H13 | H14 | 120.0° | 120.0° |
| CAJ | C4 | C5 | C6 | 177.7° | 180.0° |
| CAJ | C4 | C5 | CAI | 3.3° | 0.0° |
| C4 | CAJ | H9 | H10 | 119.7° | 120.0° |
| C4 | CAJ | CAP | H11 | 161.6° | 56.2° |
| C4 | CAJ | CAP | H12 | 42.8° | 63.8° |
| C4 | C5 | C6 | CAI | 178.9° | 180.0° |
| C4 | C5 | C6 | NAG | 178.6° | 180.0° |
| C4 | C5 | CAI | CAL | 114.5° | 68.4° |
| C4 | C5 | CAI | CAN | 61.4° | 111.2° |
| C5 | C4 | CAJ | H9 | 122.5° | 151.1° |
| C5 | C4 | CAJ | H10 | 2.7° | 31.1° |
| CAR | OAS | CAT | CAV | 47.7° | 0.3° |
| CAR | OAS | CAT | CAX | 135.3° | 180.0° |
| OAS | CAR | CAP | H11 | 58.5° | 60.0° |
| OAS | CAR | CAP | H12 | 177.2° | 60.0° |
| OAS | CAR | H13 | H14 | 120.0° | 120.0° |
| C6 | C5 | CAI | CAL | 64.4° | 111.6° |
| C6 | C5 | CAI | CAN | 119.7° | 68.8° |
| C5 | C6 | NAG | H5 | 178.0° | 0.0° |
| C5 | C6 | NAG | H6 | 62.0° | 180.0° |
| NAG | C6 | C5 | CAI | 0.4° | 0.0° |
| C6 | NAG | H5 | H6 | 120.0° | 179.9° |
| C5 | CAI | CAL | CAN | 176.1° | 179.6° |
| C5 | CAI | CAL | CAK | 179.9° | 180.0° |
| C5 | CAI | CAN | CAO | 179.9° | 179.9° |
| C5 | CAI | CAL | H1 | 0.1° | 0.2° |
| C5 | CAI | CAN | H4 | 0.1° | 0.2° |
| OAS | CAT | CAV | CAX | 177.1° | 179.7° |
| OAS | CAT | CAV | CAU | 177.0° | 180.0° |
| OAS | CAT | CAX | CAY | 179.3° | 179.7° |
| CAT | OAS | CAR | H13 | 50.6° | 60.0° |
| CAT | OAS | CAR | H14 | 69.4° | 60.0° |
| OAS | CAT | CAV | H15 | 3.0° | 0.1° |
| OAS | CAT | CAX | H19 | 0.7° | 0.0° |
| CAT | CAV | CAU | H15 | 180.0° | 180.0° |
| CAT | CAV | CAU | CAW | 1.7° | 0.0° |
| CAV | CAT | CAX | CAY | 2.1° | 0.6° |
| CAT | CAV | CAU | H16 | 178.3° | 180.0° |
| CAV | CAT | CAX | H19 | 177.9° | 179.7° |
| CAU | CAV | CAT | CAX | 0.1° | 0.3° |
| CAV | CAU | CAW | H16 | 180.0° | 180.0° |
| CAV | CAU | CAW | CAY | 0.9° | 0.0° |
| CAV | CAU | CAW | H17 | 179.1° | 180.0° |
| CAT | CAX | CAY | H19 | 180.0° | 179.7° |
| CAT | CAX | CAY | CAW | 2.9° | 0.6° |
| CAX | CAT | CAV | H15 | 179.9° | 179.8° |
| CAT | CAX | CAY | H18 | 177.1° | 179.7° |
| CAI | CAL | CAK | H1 | 180.0° | 179.8° |
| CAL | CAI | CAN | CAO | 4.2° | 0.5° |
| CAI | CAL | CAK | CL | 178.9° | 179.7° |
| CAI | CAL | CAK | CAM | 2.9° | 0.2° |
| CAL | CAI | CAN | H4 | 175.9° | 179.7° |
| CAN | CAI | CAL | CAK | 4.0° | 0.4° |
| CAI | CAN | CAO | H4 | 180.0° | 179.8° |
| CAI | CAN | CAO | CAM | 3.1° | 0.3° |
| CAN | CAI | CAL | H1 | 176.0° | 179.7° |
| CAI | CAN | CAO | H3 | 176.9° | 179.8° |
| CAU | CAW | CAY | CAX | 1.3° | 0.3° |
| CAU | CAW | CAY | H17 | 180.0° | 179.9° |
| CAW | CAU | CAV | H15 | 178.3° | 180.0° |
| CAU | CAW | CAY | H18 | 178.7° | 180.0° |
| CAL | CAK | CL | CAM | 176.0° | 179.9° |
| CAL | CAK | CAM | CAO | 1.7° | 0.0° |
| CAL | CAK | CAM | H2 | 178.3° | 180.0° |
| CAN | CAO | CAM | CAK | 1.7° | 0.0° |
| CAN | CAO | CAM | H3 | 180.0° | 179.9° |
| CAN | CAO | CAM | H2 | 178.3° | 179.9° |
| CAX | CAY | CAW | H18 | 180.0° | 179.7° |
| CAX | CAY | CAW | H17 | 178.7° | 179.7° |
| CAY | CAW | CAU | H16 | 179.1° | 179.9° |
| CAW | CAY | CAX | H19 | 177.1° | 179.7° |
| CL | CAK | CAM | CAO | 177.6° | 179.9° |
| CL | CAK | CAL | H1 | 1.1° | 0.1° |
| CL | CAK | CAM | H2 | 2.4° | 0.1° |
| CAK | CAM | CAO | H2 | 180.0° | 180.0° |
| CAM | CAK | CAL | H1 | 177.1° | 180.0° |
| CAK | CAM | CAO | H3 | 178.3° | 180.0° |
| CAM | CAO | CAN | H4 | 176.9° | 179.9° |
| H2 | CAM | CAO | H3 | 1.7° | 0.0° |
| H3 | CAO | CAN | H4 | 3.1° | 0.0° |
| H9 | CAJ | CAP | H11 | 41.4° | 176.2° |
| H9 | CAJ | CAP | H12 | 77.3° | 56.2° |
| H10 | CAJ | CAP | H11 | 78.3° | 63.8° |
| H10 | CAJ | CAP | H12 | 162.9° | 176.2° |
| H11 | CAP | CAR | H13 | 61.5° | 180.0° |
| H11 | CAP | CAR | H14 | 178.5° | 60.0° |
| H12 | CAP | CAR | H13 | 57.2° | 60.0° |
| H12 | CAP | CAR | H14 | 62.8° | 180.0° |
| H15 | CAV | CAU | H16 | 1.7° | 0.0° |
| H16 | CAU | CAW | H17 | 0.9° | 0.0° |
| H17 | CAW | CAY | H18 | 1.3° | 0.0° |
| H18 | CAY | CAX | H19 | 2.9° | 0.0° |
