9WZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| O4 | C4 | sing | 1.43Å | 1.42Å | |
| O2 | C2 | sing | 1.43Å | 1.45Å | |
| O2 | CAI | sing | 1.36Å | 1.19Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.55Å | 1.52Å | |
| C2 | O5 | sing | 1.44Å | 1.43Å | |
| OAC | CAJ | sing | 1.36Å | 1.36Å | |
| CAI | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
| CAI | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| CAG | OAA | sing | 1.43Å | 1.44Å | |
| CAG | CAH | sing | 1.53Å | 1.47Å | |
| CAD | CAE | doub | 1.38Å | 1.36Å | Aromatic |
| CAF | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAK | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CAH | sing | 1.51Å | 1.36Å | |
| C5 | O5 | sing | 1.44Å | 1.43Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| CAF | H12A | sing | 1.08Å | 1.08Å | |
| OAC | H13 | sing | 0.97Å | 0.95Å | |
| CAD | H14 | sing | 1.08Å | 1.08Å | |
| CAE | H15 | sing | 1.08Å | 1.08Å | |
| CAH | H16 | sing | 1.09Å | 1.10Å | |
| CAH | H17 | sing | 1.09Å | 1.10Å | |
| CAG | H18 | sing | 1.09Å | 1.10Å | |
| CAG | H19 | sing | 1.09Å | 1.10Å | |
| OAA | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 113.7° | 110.5° |
| O3 | C3 | C2 | 112.9° | 110.5° |
| O3 | C3 | H3 | 110.0° | 110.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | C2 | 102.3° | 104.2° |
| C3 | C4 | O4 | 111.3° | 110.9° |
| C3 | C4 | C5 | 101.7° | 102.1° |
| C3 | C4 | H4 | 110.4° | 110.9° |
| C4 | C3 | H3 | 108.8° | 110.5° |
| C3 | C2 | O2 | 108.6° | 109.9° |
| C3 | C2 | C1 | 109.3° | 109.9° |
| C3 | C2 | O5 | 104.7° | 107.3° |
| C2 | C3 | H3 | 108.8° | 110.5° |
| O4 | C4 | C5 | 111.2° | 110.9° |
| O4 | C4 | H4 | 111.6° | 110.8° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C2 | O2 | CAI | 139.7° | 117.0° |
| O2 | C2 | C1 | 113.5° | 110.0° |
| O2 | C2 | O5 | 107.7° | 109.9° |
| O2 | CAI | CAJ | 150.3° | 120.1° |
| O2 | CAI | CAD | 88.7° | 120.1° |
| C2 | C1 | O1 | 111.5° | 109.5° |
| C1 | C2 | O5 | 112.7° | 109.9° |
| C2 | C1 | H11 | 109.0° | 109.4° |
| C2 | C1 | H12 | 109.0° | 109.5° |
| O1 | C1 | H11 | 109.0° | 109.5° |
| O1 | C1 | H12 | 109.0° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C4 | C5 | O5 | 106.7° | 103.5° |
| C4 | C5 | C6 | 112.9° | 110.6° |
| C5 | C4 | H4 | 110.2° | 110.9° |
| C4 | C5 | H5 | 108.5° | 110.6° |
| C2 | O5 | C5 | 109.4° | 107.0° |
| OAC | CAJ | CAI | 117.1° | 120.1° |
| OAC | CAJ | CAF | 120.4° | 120.1° |
| CAJ | OAC | H13 | 109.5° | 114.0° |
| CAJ | CAI | CAD | 115.2° | 119.8° |
| CAI | CAJ | CAF | 122.4° | 119.9° |
| CAI | CAD | CAE | 122.4° | 120.0° |
| CAI | CAD | H14 | 118.8° | 119.9° |
| CAJ | CAF | CAK | 119.4° | 120.0° |
| CAJ | CAF | H12A | 120.3° | 120.0° |
| OAA | CAG | CAH | 104.5° | 109.5° |
| OAA | CAG | H18 | 110.7° | 109.5° |
| OAA | CAG | H19 | 110.7° | 109.5° |
| CAG | OAA | H20 | 109.5° | 114.0° |
| CAG | CAH | CAK | 115.4° | 109.5° |
| CAG | CAH | H16 | 108.0° | 109.5° |
| CAG | CAH | H17 | 108.0° | 109.5° |
| CAH | CAG | H18 | 110.7° | 109.5° |
| CAH | CAG | H19 | 110.7° | 109.5° |
| CAD | CAE | CAK | 122.6° | 120.1° |
| CAE | CAD | H14 | 118.8° | 120.0° |
| CAD | CAE | H15 | 118.7° | 119.9° |
| CAF | CAK | CAE | 117.9° | 120.2° |
| CAF | CAK | CAH | 124.3° | 119.9° |
| CAK | CAF | H12A | 120.3° | 120.0° |
| CAE | CAK | CAH | 117.6° | 119.9° |
| CAK | CAE | H15 | 118.7° | 119.9° |
| CAK | CAH | H16 | 107.9° | 109.5° |
| CAK | CAH | H17 | 108.0° | 109.5° |
| O5 | C5 | C6 | 110.7° | 110.6° |
| O5 | C5 | H5 | 109.6° | 110.7° |
| C5 | C6 | O6 | 109.1° | 109.5° |
| C6 | C5 | H5 | 108.4° | 110.7° |
| C5 | C6 | H61 | 109.6° | 109.4° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| O6 | C6 | H61 | 109.6° | 109.5° |
| O6 | C6 | H62 | 109.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H16 | CAH | H17 | 109.5° | 109.5° |
| H18 | CAG | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | C2 | 122.1° | 118.7° |
| O3 | C3 | C4 | H3 | 122.9° | 122.6° |
| O3 | C3 | C2 | H3 | 122.4° | 122.7° |
| O3 | C3 | C4 | O4 | 82.0° | 102.2° |
| O3 | C3 | C2 | O2 | 43.8° | 2.8° |
| O3 | C3 | C2 | C1 | 80.4° | 124.0° |
| O3 | C3 | C4 | C5 | 159.5° | 139.6° |
| O3 | C3 | C2 | O5 | 158.6° | 116.7° |
| O3 | C3 | C4 | H4 | 42.5° | 21.4° |
| C4 | C3 | C2 | H3 | 115.0° | 118.7° |
| C3 | C4 | O4 | C5 | 112.7° | 112.7° |
| C3 | C4 | O4 | H4 | 123.8° | 123.7° |
| C4 | C3 | C2 | O2 | 78.8° | 121.4° |
| C4 | C3 | C2 | C1 | 157.0° | 117.4° |
| C3 | C4 | C5 | H4 | 117.1° | 118.2° |
| C4 | C3 | C2 | O5 | 36.0° | 2.0° |
| C3 | C4 | C5 | O5 | 26.4° | 37.1° |
| C3 | C4 | C5 | C6 | 148.2° | 155.5° |
| C3 | C4 | C5 | H5 | 91.6° | 81.5° |
| C3 | C4 | O4 | HO4 | 180.0° | 174.2° |
| C4 | C3 | O3 | HO3 | 180.0° | 61.4° |
| C2 | C3 | C4 | O4 | 156.0° | 139.1° |
| C3 | C2 | O2 | C1 | 121.7° | 121.1° |
| C3 | C2 | O2 | O5 | 112.9° | 117.8° |
| C3 | C2 | O2 | CAI | 126.5° | 61.2° |
| C3 | C2 | C1 | O5 | 116.0° | 117.8° |
| C3 | C2 | C1 | O1 | 79.1° | 174.5° |
| C2 | C3 | C4 | C5 | 37.5° | 20.9° |
| C3 | C2 | O5 | C5 | 19.9° | 26.5° |
| C2 | C3 | C4 | H4 | 79.5° | 97.3° |
| C2 | C3 | O3 | HO3 | 64.0° | 176.1° |
| C3 | C2 | C1 | H11 | 160.6° | 65.5° |
| C3 | C2 | C1 | H12 | 41.2° | 54.4° |
| O4 | C4 | C5 | H4 | 124.3° | 123.6° |
| O4 | C4 | C5 | O5 | 145.0° | 155.3° |
| O4 | C4 | C5 | C6 | 93.2° | 86.3° |
| O4 | C4 | C5 | H5 | 27.0° | 36.7° |
| O4 | C4 | C3 | H3 | 40.9° | 20.4° |
| O2 | C2 | C1 | O5 | 122.7° | 121.1° |
| O2 | C2 | C1 | O1 | 159.6° | 64.4° |
| C2 | O2 | CAI | CAJ | 132.5° | 174.6° |
| C2 | O2 | CAI | CAD | 82.6° | 5.3° |
| O2 | C2 | O5 | C5 | 95.5° | 146.0° |
| O2 | C2 | C3 | H3 | 166.2° | 119.9° |
| O2 | C2 | C1 | H11 | 39.3° | 55.6° |
| O2 | C2 | C1 | H12 | 80.1° | 175.5° |
| CAI | O2 | C2 | C1 | 111.9° | 59.9° |
| CAI | O2 | C2 | O5 | 13.6° | 179.1° |
| O2 | CAI | CAJ | OAC | 40.5° | 0.0° |
| O2 | CAI | CAJ | CAD | 140.5° | 179.9° |
| O2 | CAI | CAJ | CAF | 139.9° | 180.0° |
| O2 | CAI | CAD | CAE | 159.6° | 180.0° |
| O2 | CAI | CAD | H14 | 20.4° | 0.1° |
| C2 | C1 | O1 | H11 | 120.3° | 119.9° |
| C2 | C1 | O1 | H12 | 120.3° | 120.0° |
| C1 | C2 | O5 | C5 | 138.6° | 92.9° |
| C1 | C2 | C3 | H3 | 42.0° | 1.3° |
| C2 | C1 | H11 | H12 | 119.1° | 120.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O1 | C1 | C2 | O5 | 36.9° | 56.7° |
| O1 | C1 | H11 | H12 | 119.1° | 120.1° |
| C4 | C5 | O5 | C2 | 4.3° | 40.1° |
| C4 | C5 | O5 | C6 | 123.2° | 118.4° |
| C4 | C5 | O5 | H5 | 117.3° | 118.5° |
| C4 | C5 | C6 | H5 | 120.3° | 123.0° |
| C4 | C5 | C6 | O6 | 155.3° | 175.0° |
| C4 | C5 | C6 | H61 | 35.3° | 55.0° |
| C4 | C5 | C6 | H62 | 84.8° | 65.0° |
| C5 | C4 | C3 | H3 | 77.6° | 97.8° |
| C5 | C4 | O4 | HO4 | 67.3° | 61.5° |
| C2 | O5 | C5 | C6 | 127.5° | 158.5° |
| C2 | O5 | C5 | H5 | 113.0° | 78.4° |
| O5 | C2 | C3 | H3 | 79.0° | 120.7° |
| O5 | C2 | C1 | H11 | 83.5° | 176.7° |
| O5 | C2 | C1 | H12 | 157.2° | 63.4° |
| OAC | CAJ | CAI | CAF | 179.6° | 180.0° |
| OAC | CAJ | CAI | CAD | 178.9° | 179.9° |
| OAC | CAJ | CAF | CAK | 179.0° | 180.0° |
| OAC | CAJ | CAF | H12A | 1.0° | 0.2° |
| CAJ | CAI | CAD | CAE | 2.0° | 0.1° |
| CAI | CAJ | CAF | CAK | 1.5° | 0.1° |
| CAI | CAJ | CAF | H12A | 178.5° | 179.8° |
| CAI | CAJ | OAC | H13 | 180.0° | 90.0° |
| CAJ | CAI | CAD | H14 | 178.0° | 180.0° |
| CAD | CAI | CAJ | CAF | 0.6° | 0.1° |
| CAI | CAD | CAE | H14 | 180.0° | 180.0° |
| CAI | CAD | CAE | CAK | 1.2° | 0.0° |
| CAI | CAD | CAE | H15 | 178.8° | 179.9° |
| CAJ | CAF | CAK | H12A | 180.0° | 179.7° |
| CAJ | CAF | CAK | CAE | 2.3° | 0.0° |
| CAJ | CAF | CAK | CAH | 177.2° | 179.7° |
| CAF | CAJ | OAC | H13 | 0.4° | 90.0° |
| OAA | CAG | CAH | H18 | 119.2° | 120.0° |
| OAA | CAG | CAH | H19 | 119.2° | 120.0° |
| OAA | CAG | CAH | CAK | 108.8° | 180.0° |
| OAA | CAG | CAH | H16 | 12.0° | 60.0° |
| OAA | CAG | CAH | H17 | 130.3° | 60.0° |
| OAA | CAG | H18 | H19 | 122.3° | 120.0° |
| CAG | CAH | CAK | CAF | 90.0° | 90.0° |
| CAG | CAH | CAK | CAE | 95.1° | 90.3° |
| CAG | CAH | CAK | H16 | 120.9° | 120.0° |
| CAG | CAH | CAK | H17 | 120.9° | 120.0° |
| CAG | CAH | H16 | H17 | 117.3° | 120.0° |
| CAH | CAG | H18 | H19 | 122.3° | 120.0° |
| CAH | CAG | OAA | H20 | 180.0° | 180.0° |
| CAD | CAE | CAK | CAF | 1.0° | 0.0° |
| CAD | CAE | CAK | H15 | 180.0° | 179.9° |
| CAD | CAE | CAK | CAH | 176.2° | 179.7° |
| CAF | CAK | CAE | CAH | 175.2° | 179.7° |
| CAF | CAK | CAE | H15 | 179.0° | 180.0° |
| CAF | CAK | CAH | H16 | 30.9° | 150.0° |
| CAF | CAK | CAH | H17 | 149.2° | 30.0° |
| CAE | CAK | CAF | H12A | 177.7° | 179.7° |
| CAK | CAE | CAD | H14 | 178.8° | 180.0° |
| CAE | CAK | CAH | H16 | 144.0° | 29.7° |
| CAE | CAK | CAH | H17 | 25.7° | 149.7° |
| CAH | CAK | CAF | H12A | 2.9° | 0.0° |
| CAH | CAK | CAE | H15 | 3.8° | 0.3° |
| CAK | CAH | H16 | H17 | 117.3° | 120.0° |
| CAK | CAH | CAG | H18 | 131.9° | 60.0° |
| CAK | CAH | CAG | H19 | 10.4° | 60.0° |
| O5 | C5 | C6 | H5 | 120.2° | 123.0° |
| O5 | C5 | C6 | O6 | 85.2° | 71.0° |
| O5 | C5 | C4 | H4 | 90.7° | 81.1° |
| O5 | C5 | C6 | H61 | 154.8° | 169.1° |
| O5 | C5 | C6 | H62 | 34.7° | 49.1° |
| C5 | C6 | O6 | H61 | 119.9° | 120.0° |
| C5 | C6 | O6 | H62 | 119.9° | 120.0° |
| C6 | C5 | C4 | H4 | 31.1° | 37.3° |
| C5 | C6 | H61 | H62 | 120.1° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 35.0° | 52.0° |
| O6 | C6 | H61 | H62 | 120.2° | 120.0° |
| H4 | C4 | C5 | H5 | 151.4° | 160.3° |
| H4 | C4 | C3 | H3 | 165.5° | 144.0° |
| H4 | C4 | O4 | HO4 | 56.2° | 62.2° |
| H5 | C5 | C6 | H61 | 85.0° | 67.9° |
| H5 | C5 | C6 | H62 | 154.9° | 172.1° |
| H61 | C6 | O6 | HO6 | 60.1° | 60.0° |
| H62 | C6 | O6 | HO6 | 60.1° | 60.0° |
| H3 | C3 | O3 | HO3 | 57.7° | 61.2° |
| H11 | C1 | O1 | HO1 | 59.7° | 60.1° |
| H12 | C1 | O1 | HO1 | 59.7° | 60.0° |
| H14 | CAD | CAE | H15 | 1.2° | 0.0° |
| H16 | CAH | CAG | H18 | 107.2° | 180.0° |
| H16 | CAH | CAG | H19 | 131.2° | 60.0° |
| H17 | CAH | CAG | H18 | 11.1° | 60.0° |
| H17 | CAH | CAG | H19 | 110.5° | 180.0° |
| H18 | CAG | OAA | H20 | 60.8° | 60.0° |
| H19 | CAG | OAA | H20 | 60.8° | 60.0° |
