3QR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.48Å | |
| C4 | O4 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.46Å | |
| C6 | O6 | sing | 1.43Å | 1.47Å | |
| C3 | O3 | sing | 1.43Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.48Å | |
| CAX | CAW | doub | 1.36Å | 1.46Å | Aromatic |
| CAX | CAB | sing | 1.39Å | 1.38Å | Aromatic |
| CAW | SBA | sing | 1.77Å | 1.66Å | |
| CAW | CAV | sing | 1.40Å | 1.35Å | Aromatic |
| SBA | OBB | doub | 1.42Å | 1.47Å | |
| SBA | OBC | doub | 1.42Å | 1.46Å | |
| SBA | NAZ | sing | 1.67Å | 1.61Å | |
| NAZ | CAY | sing | 1.34Å | 1.42Å | |
| CAY | OBD | doub | 1.22Å | 1.26Å | |
| CAV | CAU | doub | 1.41Å | 1.43Å | Aromatic |
| CAU | CAT | sing | 1.37Å | 1.39Å | Aromatic |
| CAT | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAB | NAA | sing | 1.40Å | 1.47Å | |
| NAA | CAC | sing | 1.36Å | 1.36Å | Aromatic |
| NAA | NAF | sing | 1.40Å | 1.32Å | Aromatic |
| CAC | CAD | doub | 1.35Å | 1.43Å | Aromatic |
| NAF | NAE | doub | 1.29Å | 1.32Å | Aromatic |
| NAE | CAD | sing | 1.33Å | 1.37Å | Aromatic |
| CAD | CAG | sing | 1.51Å | 1.53Å | |
| CAG | O1 | sing | 1.43Å | 1.40Å | |
| O1 | C1 | sing | 1.43Å | 1.37Å | |
| C1 | O5 | sing | 1.43Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| CAX | H6 | sing | 1.08Å | 1.08Å | |
| NAZ | H7 | sing | 0.97Å | 1.00Å | |
| CAU | H12 | sing | 1.08Å | 1.08Å | |
| CAT | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| CAG | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| O6 | H18 | sing | 0.97Å | 0.95Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| CAY | CAV | sing | 1.47Å | 1.70Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.3° | 109.2° |
| C5 | C4 | O4 | 110.9° | 109.6° |
| C4 | C5 | C6 | 110.6° | 109.4° |
| C4 | C5 | O5 | 116.1° | 109.4° |
| C5 | C4 | H1 | 105.7° | 109.5° |
| C4 | C5 | H2 | 106.9° | 109.5° |
| C3 | C4 | O4 | 108.2° | 109.5° |
| C4 | C3 | O3 | 107.8° | 109.5° |
| C4 | C3 | C2 | 118.4° | 109.0° |
| C3 | C4 | H1 | 106.4° | 109.5° |
| C4 | C3 | H5 | 107.2° | 109.6° |
| O4 | C4 | H1 | 106.6° | 109.6° |
| C4 | O4 | H19 | 109.5° | 114.1° |
| C6 | C5 | O5 | 107.8° | 109.5° |
| C5 | C6 | O6 | 109.1° | 109.4° |
| C6 | C5 | H2 | 107.2° | 109.5° |
| C5 | C6 | H3 | 109.6° | 109.4° |
| C5 | C6 | H4 | 109.6° | 109.5° |
| C5 | O5 | C1 | 112.4° | 114.1° |
| O5 | C5 | H2 | 107.8° | 109.5° |
| O6 | C6 | H3 | 109.5° | 109.5° |
| O6 | C6 | H4 | 109.6° | 109.4° |
| C6 | O6 | H18 | 109.5° | 114.0° |
| O3 | C3 | C2 | 108.4° | 109.5° |
| O3 | C3 | H5 | 107.4° | 109.5° |
| C3 | O3 | H20 | 109.5° | 114.0° |
| C3 | C2 | C1 | 114.4° | 109.2° |
| C3 | C2 | O2 | 108.9° | 109.5° |
| C2 | C3 | H5 | 107.2° | 109.7° |
| C3 | C2 | H21 | 108.5° | 109.5° |
| CAW | CAX | CAB | 118.9° | 119.7° |
| CAX | CAW | SBA | 132.2° | 134.1° |
| CAX | CAW | CAV | 118.5° | 122.1° |
| CAW | CAX | H6 | 120.6° | 120.2° |
| CAX | CAB | CAT | 122.1° | 119.4° |
| CAX | CAB | NAA | 120.7° | 120.3° |
| CAB | CAX | H6 | 120.6° | 120.1° |
| SBA | CAW | CAV | 109.3° | 103.8° |
| CAW | SBA | OBB | 110.6° | 107.5° |
| CAW | SBA | OBC | 112.0° | 107.5° |
| CAW | SBA | NAZ | 103.5° | 99.8° |
| CAW | CAV | CAU | 122.0° | 117.6° |
| CAW | CAV | CAY | 109.4° | 112.4° |
| OBB | SBA | OBC | 112.0° | 124.1° |
| OBB | SBA | NAZ | 108.6° | 107.5° |
| OBC | SBA | NAZ | 109.9° | 107.7° |
| SBA | NAZ | CAY | 108.5° | 105.9° |
| SBA | NAZ | H7 | 125.7° | 127.1° |
| NAZ | CAY | OBD | 114.0° | 121.0° |
| CAY | NAZ | H7 | 125.8° | 127.0° |
| NAZ | CAY | CAV | 106.5° | 118.0° |
| OBD | CAY | CAV | 110.1° | 121.0° |
| CAV | CAU | CAT | 119.5° | 120.4° |
| CAV | CAU | H12 | 33.1° | 119.8° |
| CAU | CAV | CAY | 128.6° | 130.0° |
| CAU | CAT | CAB | 119.1° | 120.8° |
| CAT | CAU | H12 | 135.2° | 119.8° |
| CAU | CAT | H13 | 120.5° | 119.5° |
| CAT | CAB | NAA | 117.2° | 120.3° |
| CAB | CAT | H13 | 120.4° | 119.6° |
| CAB | NAA | CAC | 124.1° | 126.8° |
| CAB | NAA | NAF | 126.9° | 126.9° |
| CAC | NAA | NAF | 109.0° | 106.3° |
| NAA | CAC | CAD | 105.8° | 106.8° |
| NAA | CAC | H14 | 127.1° | 126.7° |
| NAA | NAF | NAE | 110.7° | 108.0° |
| CAC | CAD | NAE | 105.6° | 109.0° |
| CAC | CAD | CAG | 126.3° | 125.5° |
| CAD | CAC | H14 | 127.1° | 126.6° |
| NAF | NAE | CAD | 109.0° | 110.0° |
| NAE | CAD | CAG | 128.1° | 125.5° |
| CAD | CAG | O1 | 105.0° | 109.5° |
| CAD | CAG | H15 | 110.6° | 109.4° |
| CAD | CAG | H16 | 110.6° | 109.5° |
| CAG | O1 | C1 | 115.5° | 114.0° |
| O1 | CAG | H15 | 110.6° | 109.5° |
| O1 | CAG | H16 | 110.6° | 109.5° |
| O1 | C1 | O5 | 109.5° | 109.4° |
| O1 | C1 | C2 | 108.7° | 109.5° |
| O1 | C1 | H17 | 110.9° | 109.5° |
| O5 | C1 | C2 | 109.5° | 109.4° |
| O5 | C1 | H17 | 109.3° | 109.5° |
| C1 | C2 | O2 | 108.0° | 109.5° |
| C2 | C1 | H17 | 109.0° | 109.6° |
| C1 | C2 | H21 | 108.2° | 109.5° |
| O2 | C2 | H21 | 108.7° | 109.6° |
| C2 | O2 | H22 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H15 | CAG | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | O4 | 127.1° | 119.9° |
| C5 | C4 | C3 | H1 | 118.6° | 119.9° |
| C5 | C4 | O4 | H1 | 114.6° | 120.2° |
| C4 | C5 | C6 | O5 | 127.9° | 119.9° |
| C4 | C5 | C6 | H2 | 116.2° | 120.0° |
| C4 | C5 | O5 | H2 | 119.8° | 120.0° |
| C4 | C5 | C6 | O6 | 50.2° | 175.0° |
| C5 | C4 | C3 | O3 | 133.1° | 62.9° |
| C5 | C4 | C3 | C2 | 9.7° | 57.0° |
| C4 | C5 | O5 | C1 | 37.2° | 61.1° |
| C4 | C5 | C6 | H3 | 170.1° | 65.0° |
| C4 | C5 | C6 | H4 | 69.8° | 55.0° |
| C5 | C4 | C3 | H5 | 111.6° | 177.0° |
| C5 | C4 | O4 | H19 | 180.0° | 180.0° |
| C3 | C4 | O4 | H1 | 114.1° | 120.1° |
| C3 | C4 | C5 | C6 | 123.6° | 177.6° |
| C3 | C4 | C5 | O5 | 0.3° | 57.6° |
| C4 | C3 | O3 | C2 | 129.3° | 119.5° |
| C4 | C3 | O3 | H5 | 115.2° | 120.2° |
| C4 | C3 | C2 | H5 | 121.3° | 120.0° |
| C4 | C3 | C2 | C1 | 17.1° | 56.9° |
| C4 | C3 | C2 | O2 | 103.8° | 62.9° |
| C3 | C4 | C5 | H2 | 120.0° | 62.4° |
| C3 | C4 | O4 | H19 | 48.8° | 60.3° |
| C4 | C3 | O3 | H20 | 180.0° | 180.0° |
| C4 | C3 | C2 | H21 | 138.0° | 176.9° |
| O4 | C4 | C5 | C6 | 2.2° | 57.7° |
| O4 | C4 | C5 | O5 | 125.5° | 62.3° |
| O4 | C4 | C3 | O3 | 99.8° | 177.2° |
| O4 | C4 | C3 | C2 | 136.8° | 63.0° |
| O4 | C4 | C5 | H2 | 114.1° | 177.7° |
| O4 | C4 | C3 | H5 | 15.5° | 57.0° |
| C6 | C5 | O5 | H2 | 115.4° | 120.0° |
| C5 | C6 | O6 | H3 | 120.0° | 119.9° |
| C5 | C6 | O6 | H4 | 119.9° | 120.0° |
| C6 | C5 | O5 | C1 | 161.9° | 178.9° |
| C6 | C5 | C4 | H1 | 117.4° | 62.5° |
| C5 | C6 | H3 | H4 | 120.2° | 120.1° |
| C5 | C6 | O6 | H18 | 180.0° | 179.9° |
| O5 | C5 | C6 | O6 | 178.1° | 65.1° |
| C5 | O5 | C1 | O1 | 54.9° | 58.8° |
| C5 | O5 | C1 | C2 | 64.1° | 61.1° |
| O5 | C5 | C4 | H1 | 119.3° | 177.5° |
| O5 | C5 | C6 | H3 | 61.9° | 54.9° |
| O5 | C5 | C6 | H4 | 58.2° | 175.0° |
| C5 | O5 | C1 | H17 | 176.6° | 178.8° |
| O6 | C6 | C5 | H2 | 66.0° | 55.0° |
| O6 | C6 | H3 | H4 | 120.1° | 120.0° |
| O3 | C3 | C2 | H5 | 115.7° | 120.2° |
| O3 | C3 | C2 | C1 | 106.0° | 62.9° |
| O3 | C3 | C2 | O2 | 133.1° | 177.2° |
| O3 | C3 | C4 | H1 | 14.4° | 57.0° |
| O3 | C3 | C2 | H21 | 14.9° | 57.0° |
| C3 | C2 | C1 | O1 | 66.0° | 62.4° |
| C3 | C2 | C1 | O5 | 53.6° | 57.6° |
| C3 | C2 | C1 | O2 | 121.4° | 119.9° |
| C3 | C2 | C1 | H21 | 121.1° | 119.9° |
| C3 | C2 | O2 | H21 | 118.0° | 120.2° |
| C2 | C3 | C4 | H1 | 108.9° | 176.9° |
| C3 | C2 | C1 | H17 | 173.1° | 177.6° |
| C2 | C3 | O3 | H20 | 50.7° | 60.5° |
| C3 | C2 | O2 | H22 | 180.0° | 180.0° |
| CAW | CAX | CAB | H6 | 180.0° | 179.8° |
| CAX | CAW | SBA | CAV | 179.4° | 180.0° |
| CAX | CAW | SBA | OBB | 72.3° | 68.0° |
| CAX | CAW | SBA | OBC | 53.3° | 67.8° |
| CAX | CAW | SBA | NAZ | 171.6° | 180.0° |
| CAX | CAW | CAV | CAU | 0.4° | 0.1° |
| CAW | CAX | CAB | CAT | 1.4° | 0.0° |
| CAW | CAX | CAB | NAA | 179.2° | 180.0° |
| CAX | CAW | CAV | CAY | 179.0° | 180.0° |
| CAB | CAX | CAW | SBA | 179.8° | 180.0° |
| CAB | CAX | CAW | CAV | 0.8° | 0.0° |
| CAX | CAB | CAT | CAU | 1.5° | 0.0° |
| CAX | CAB | CAT | NAA | 177.8° | 180.0° |
| CAX | CAB | NAA | CAC | 177.1° | 180.0° |
| CAX | CAB | NAA | NAF | 0.5° | 0.3° |
| CAX | CAB | CAT | H13 | 178.5° | 179.9° |
| CAW | SBA | OBB | OBC | 125.6° | 126.5° |
| CAW | SBA | OBB | NAZ | 112.9° | 106.7° |
| CAW | SBA | OBC | NAZ | 114.4° | 106.8° |
| CAW | SBA | NAZ | CAY | 16.4° | 0.0° |
| SBA | CAW | CAV | CAU | 179.9° | 180.0° |
| SBA | CAW | CAX | H6 | 0.2° | 0.3° |
| CAW | SBA | NAZ | H7 | 163.6° | 180.0° |
| SBA | CAW | CAV | CAY | 0.5° | 0.0° |
| CAV | CAW | SBA | OBB | 107.1° | 112.0° |
| CAV | CAW | SBA | OBC | 127.3° | 112.3° |
| CAV | CAW | SBA | NAZ | 9.0° | 0.0° |
| CAW | CAV | CAY | NAZ | 11.3° | 0.0° |
| CAW | CAV | CAY | OBD | 135.4° | 180.0° |
| CAW | CAV | CAU | CAY | 179.3° | 179.9° |
| CAW | CAV | CAU | CAT | 0.5° | 0.1° |
| CAV | CAW | CAX | H6 | 179.2° | 179.8° |
| CAW | CAV | CAU | H12 | 129.1° | 180.0° |
| OBB | SBA | OBC | NAZ | 120.8° | 126.7° |
| OBB | SBA | NAZ | CAY | 101.1° | 112.0° |
| OBB | SBA | NAZ | H7 | 78.9° | 67.9° |
| OBC | SBA | NAZ | CAY | 136.1° | 112.1° |
| OBC | SBA | NAZ | H7 | 43.9° | 68.0° |
| SBA | NAZ | CAY | H7 | 180.0° | 179.9° |
| SBA | NAZ | CAY | OBD | 138.3° | 180.0° |
| SBA | NAZ | CAY | CAV | 16.7° | 0.0° |
| NAZ | CAY | OBD | CAV | 119.6° | 180.0° |
| NAZ | CAY | CAV | CAU | 169.4° | 179.9° |
| OBD | CAY | CAV | CAU | 45.3° | 0.0° |
| OBD | CAY | NAZ | H7 | 41.6° | 0.1° |
| CAV | CAU | CAT | H12 | 37.2° | 179.9° |
| CAV | CAU | CAT | CAB | 1.0° | 0.1° |
| CAV | CAU | CAT | H13 | 179.0° | 179.9° |
| CAU | CAT | CAB | H13 | 180.0° | 179.9° |
| CAU | CAT | CAB | NAA | 179.4° | 180.0° |
| CAT | CAU | CAV | CAY | 178.8° | 180.0° |
| CAT | CAB | NAA | CAC | 0.7° | 0.0° |
| CAT | CAB | NAA | NAF | 178.4° | 179.7° |
| CAT | CAB | CAX | H6 | 178.5° | 179.8° |
| CAB | CAT | CAU | H12 | 38.2° | 180.0° |
| CAB | NAA | CAC | NAF | 178.0° | 179.7° |
| CAB | NAA | CAC | CAD | 178.4° | 180.0° |
| CAB | NAA | NAF | NAE | 178.7° | 180.0° |
| NAA | CAB | CAX | H6 | 0.8° | 0.2° |
| NAA | CAB | CAT | H13 | 0.6° | 0.1° |
| CAB | NAA | CAC | H14 | 1.6° | 0.1° |
| NAA | CAC | CAD | H14 | 180.0° | 179.9° |
| CAC | NAA | NAF | NAE | 0.8° | 0.3° |
| NAA | CAC | CAD | NAE | 0.1° | 0.2° |
| NAA | CAC | CAD | CAG | 179.0° | 180.0° |
| NAF | NAA | CAC | CAD | 0.4° | 0.3° |
| NAA | NAF | NAE | CAD | 0.9° | 0.2° |
| NAF | NAA | CAC | H14 | 179.6° | 179.8° |
| CAC | CAD | NAE | NAF | 0.6° | 0.0° |
| CAC | CAD | NAE | CAG | 178.8° | 179.8° |
| CAC | CAD | CAG | O1 | 69.2° | 0.0° |
| CAC | CAD | CAG | H15 | 171.5° | 120.0° |
| CAC | CAD | CAG | H16 | 50.1° | 120.0° |
| NAF | NAE | CAD | CAG | 179.4° | 179.9° |
| NAE | CAD | CAG | O1 | 109.4° | 179.8° |
| NAE | CAD | CAC | H14 | 179.9° | 179.9° |
| NAE | CAD | CAG | H15 | 9.9° | 59.8° |
| NAE | CAD | CAG | H16 | 131.3° | 60.2° |
| CAD | CAG | O1 | H15 | 119.3° | 119.9° |
| CAD | CAG | O1 | H16 | 119.3° | 120.0° |
| CAD | CAG | O1 | C1 | 132.5° | 180.0° |
| CAG | CAD | CAC | H14 | 1.0° | 0.0° |
| CAD | CAG | H15 | H16 | 122.1° | 120.0° |
| CAG | O1 | C1 | O5 | 115.9° | 65.0° |
| CAG | O1 | C1 | C2 | 124.6° | 175.0° |
| O1 | CAG | H15 | H16 | 122.0° | 120.0° |
| CAG | O1 | C1 | H17 | 4.8° | 54.9° |
| O1 | C1 | O5 | C2 | 119.1° | 120.0° |
| O1 | C1 | O5 | H17 | 121.6° | 120.0° |
| O1 | C1 | C2 | H17 | 120.9° | 120.0° |
| O1 | C1 | C2 | O2 | 172.6° | 177.8° |
| C1 | O1 | CAG | H15 | 108.2° | 60.1° |
| C1 | O1 | CAG | H16 | 13.2° | 60.0° |
| O1 | C1 | C2 | H21 | 55.1° | 57.6° |
| O5 | C1 | C2 | H17 | 119.5° | 120.0° |
| O5 | C1 | C2 | O2 | 67.8° | 62.3° |
| C1 | O5 | C5 | H2 | 82.6° | 58.9° |
| O5 | C1 | C2 | H21 | 174.6° | 177.5° |
| C1 | C2 | O2 | H21 | 117.2° | 120.1° |
| C1 | C2 | C3 | H5 | 138.3° | 176.9° |
| C1 | C2 | O2 | H22 | 55.3° | 60.3° |
| O2 | C2 | C3 | H5 | 17.4° | 57.0° |
| O2 | C2 | C1 | H17 | 51.7° | 57.7° |
| H1 | C4 | C5 | H2 | 1.1° | 57.5° |
| H1 | C4 | C3 | H5 | 129.8° | 63.1° |
| H1 | C4 | O4 | H19 | 65.3° | 59.8° |
| H2 | C5 | C6 | H3 | 53.9° | 174.9° |
| H2 | C5 | C6 | H4 | 174.0° | 65.0° |
| H3 | C6 | O6 | H18 | 60.0° | 60.0° |
| H4 | C6 | O6 | H18 | 60.1° | 60.1° |
| H5 | C3 | O3 | H20 | 64.8° | 59.8° |
| H5 | C3 | C2 | H21 | 100.7° | 63.2° |
| H7 | NAZ | CAY | CAV | 163.3° | 179.9° |
| H12 | CAU | CAT | H13 | 141.8° | 0.0° |
| H12 | CAU | CAV | CAY | 50.2° | 0.1° |
| H17 | C1 | C2 | H21 | 65.8° | 62.5° |
| H21 | C2 | O2 | H22 | 61.9° | 59.8° |
