POD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | O4 | sing | 1.36Å | 1.43Å | |
| C13 | C10 | sing | 1.50Å | 1.42Å | |
| O4 | C12 | sing | 1.47Å | 1.44Å | |
| C10 | C9 | sing | 1.56Å | 1.49Å | |
| C10 | C11 | sing | 1.52Å | 1.45Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C9 | C12 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | sing | 1.52Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C11 | C5 | sing | 1.52Å | 1.49Å | |
| C11 | C14 | sing | 1.51Å | 1.47Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C8 | sing | 1.52Å | 1.53Å | |
| C6 | C7 | doub | 1.40Å | 1.23Å | Aromatic |
| C8 | O3 | sing | 1.43Å | 1.45Å | |
| C8 | H8 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C7 | C2 | sing | 1.38Å | 1.22Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.30Å | Aromatic |
| C2 | O2 | sing | 1.35Å | 1.43Å | |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.45Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| O2 | C1 | sing | 1.44Å | 1.45Å | |
| C1 | O1 | sing | 1.44Å | 1.44Å | |
| C1 | H11A | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | O6 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
| O6 | C20 | sing | 1.43Å | 1.42Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C17 | O7 | sing | 1.36Å | 1.36Å | |
| C17 | C18 | doub | 1.39Å | 1.36Å | Aromatic |
| O7 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | O8 | sing | 1.36Å | 1.35Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| O8 | C22 | sing | 1.43Å | 1.43Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C22 | H223 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C13 | O4 | 128.1° | 125.8° |
| O5 | C13 | C10 | 123.4° | 126.5° |
| O4 | C13 | C10 | 107.8° | 107.7° |
| C13 | O4 | C12 | 112.7° | 110.9° |
| C13 | C10 | C9 | 108.3° | 102.4° |
| C13 | C10 | C11 | 119.8° | 116.7° |
| C13 | C10 | H10 | 149.3° | 110.4° |
| O4 | C12 | C9 | 103.6° | 103.0° |
| O4 | C12 | H121 | 114.4° | 110.7° |
| O4 | C12 | H122 | 114.4° | 110.7° |
| C9 | C10 | C11 | 131.6° | 106.1° |
| C9 | C10 | H10 | 95.6° | 110.5° |
| C10 | C9 | C12 | 106.8° | 98.4° |
| C10 | C9 | C8 | 117.7° | 105.6° |
| C10 | C9 | H9 | 117.4° | 112.4° |
| C11 | C10 | H10 | 42.3° | 110.3° |
| C10 | C11 | C5 | 105.3° | 107.9° |
| C10 | C11 | C14 | 107.3° | 109.7° |
| C10 | C11 | H11 | 114.9° | 109.8° |
| C12 | C9 | C8 | 127.1° | 115.7° |
| C12 | C9 | H9 | 101.7° | 112.0° |
| C9 | C12 | H121 | 114.4° | 110.7° |
| C9 | C12 | H122 | 114.4° | 110.8° |
| C8 | C9 | H9 | 82.9° | 111.8° |
| C9 | C8 | C6 | 106.0° | 108.0° |
| C9 | C8 | O3 | 110.8° | 109.7° |
| C9 | C8 | H8 | 112.8° | 109.8° |
| H121 | C12 | H122 | 96.1° | 110.7° |
| C5 | C11 | C14 | 113.3° | 109.8° |
| C5 | C11 | H11 | 109.1° | 109.8° |
| C11 | C5 | C6 | 124.4° | 122.8° |
| C11 | C5 | C4 | 116.9° | 115.3° |
| C14 | C11 | H11 | 107.1° | 109.8° |
| C11 | C14 | C15 | 117.3° | 119.9° |
| C11 | C14 | C19 | 125.4° | 119.9° |
| C6 | C5 | C4 | 118.7° | 121.9° |
| C5 | C6 | C8 | 131.0° | 123.0° |
| C5 | C6 | C7 | 104.2° | 121.0° |
| C5 | C4 | C3 | 120.9° | 117.5° |
| C5 | C4 | H4 | 119.9° | 121.5° |
| C8 | C6 | C7 | 124.7° | 116.0° |
| C6 | C8 | O3 | 114.6° | 109.8° |
| C6 | C8 | H8 | 108.8° | 109.8° |
| C6 | C7 | C2 | 149.1° | 118.0° |
| C6 | C7 | H7 | 106.8° | 121.1° |
| O3 | C8 | H8 | 104.0° | 109.7° |
| C8 | O3 | HO3 | 110.8° | 106.7° |
| C2 | C7 | H7 | 104.1° | 120.9° |
| C7 | C2 | C3 | 107.8° | 120.8° |
| C7 | C2 | O2 | 139.0° | 130.4° |
| C3 | C2 | O2 | 113.3° | 108.8° |
| C2 | C3 | C4 | 119.3° | 120.8° |
| C2 | C3 | O1 | 107.9° | 108.8° |
| C2 | O2 | C1 | 105.3° | 105.5° |
| C4 | C3 | O1 | 132.8° | 130.4° |
| C3 | C4 | H4 | 119.2° | 121.0° |
| C3 | O1 | C1 | 107.7° | 105.5° |
| O2 | C1 | O1 | 105.9° | 104.1° |
| O2 | C1 | H11A | 113.6° | 110.4° |
| O2 | C1 | H12 | 113.6° | 110.5° |
| O1 | C1 | H11A | 113.5° | 110.5° |
| O1 | C1 | H12 | 113.5° | 110.5° |
| H11A | C1 | H12 | 96.9° | 110.6° |
| C15 | C14 | C19 | 117.2° | 120.1° |
| C14 | C15 | C16 | 122.4° | 120.1° |
| C14 | C15 | H15 | 118.1° | 119.9° |
| C14 | C19 | C18 | 119.6° | 120.1° |
| C14 | C19 | H19 | 119.7° | 119.9° |
| C16 | C15 | H15 | 119.5° | 119.9° |
| C15 | C16 | O6 | 122.9° | 120.1° |
| C15 | C16 | C17 | 120.3° | 119.9° |
| O6 | C16 | C17 | 116.8° | 120.0° |
| C16 | O6 | C20 | 126.4° | 106.8° |
| C16 | C17 | O7 | 119.0° | 120.1° |
| C16 | C17 | C18 | 118.1° | 119.8° |
| O6 | C20 | H201 | 126.4° | 109.5° |
| O6 | C20 | H202 | 106.3° | 109.5° |
| O6 | C20 | H203 | 106.2° | 109.5° |
| H201 | C20 | H202 | 106.2° | 109.5° |
| H201 | C20 | H203 | 106.3° | 109.5° |
| H202 | C20 | H203 | 103.3° | 109.5° |
| O7 | C17 | C18 | 122.9° | 120.1° |
| C17 | O7 | C21 | 129.0° | 106.8° |
| C17 | C18 | C19 | 122.5° | 119.9° |
| C17 | C18 | O8 | 116.1° | 120.0° |
| O7 | C21 | H211 | 129.1° | 109.5° |
| O7 | C21 | H212 | 105.4° | 109.5° |
| O7 | C21 | H213 | 105.4° | 109.5° |
| H211 | C21 | H212 | 105.4° | 109.4° |
| H211 | C21 | H213 | 105.3° | 109.5° |
| H212 | C21 | H213 | 103.8° | 109.5° |
| C19 | C18 | O8 | 121.4° | 120.1° |
| C18 | C19 | H19 | 120.8° | 120.0° |
| C18 | O8 | C22 | 116.8° | 106.8° |
| O8 | C22 | H221 | 116.8° | 109.5° |
| O8 | C22 | H222 | 109.5° | 109.4° |
| O8 | C22 | H223 | 109.6° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H221 | C22 | H223 | 109.6° | 109.4° |
| H222 | C22 | H223 | 100.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C13 | O4 | C10 | 170.7° | 178.9° |
| O5 | C13 | O4 | C12 | 174.7° | 177.1° |
| O5 | C13 | C10 | C9 | 179.4° | 152.2° |
| O5 | C13 | C10 | C11 | 5.4° | 36.7° |
| O5 | C13 | C10 | H10 | 39.9° | 90.2° |
| O4 | C13 | C10 | C9 | 8.1° | 26.8° |
| O4 | C13 | C10 | C11 | 176.7° | 142.2° |
| O4 | C13 | C10 | H10 | 131.4° | 90.9° |
| C13 | O4 | C12 | C9 | 1.8° | 24.4° |
| C13 | O4 | C12 | H121 | 123.5° | 142.8° |
| C13 | O4 | C12 | H122 | 127.0° | 94.0° |
| C10 | C13 | O4 | C12 | 3.9° | 1.8° |
| C13 | C10 | C9 | C11 | 174.4° | 122.9° |
| C13 | C10 | C9 | H10 | 160.5° | 117.6° |
| C13 | C10 | C11 | H10 | 147.4° | 127.0° |
| C13 | C10 | C9 | C12 | 9.1° | 39.2° |
| C13 | C10 | C9 | C8 | 159.4° | 158.9° |
| C13 | C10 | C9 | H9 | 104.0° | 78.9° |
| C13 | C10 | C11 | C5 | 164.5° | 169.1° |
| C13 | C10 | C11 | C14 | 74.6° | 49.5° |
| C13 | C10 | C11 | H11 | 44.4° | 71.3° |
| O4 | C12 | C9 | C10 | 6.5° | 38.1° |
| O4 | C12 | C9 | H121 | 125.3° | 118.4° |
| O4 | C12 | C9 | H122 | 125.2° | 118.4° |
| O4 | C12 | C9 | C8 | 153.1° | 150.1° |
| O4 | C12 | C9 | H9 | 117.0° | 80.2° |
| O4 | C12 | H121 | H122 | 120.3° | 123.1° |
| C9 | C10 | C11 | H10 | 38.7° | 119.7° |
| C10 | C9 | C12 | C8 | 146.6° | 111.9° |
| C10 | C9 | C12 | H9 | 123.5° | 118.3° |
| C10 | C9 | C8 | H9 | 117.2° | 122.5° |
| C10 | C9 | C12 | H121 | 118.8° | 156.5° |
| C10 | C9 | C12 | H122 | 131.7° | 80.3° |
| C9 | C10 | C11 | C5 | 21.6° | 55.7° |
| C9 | C10 | C11 | C14 | 99.3° | 63.9° |
| C9 | C10 | C11 | H11 | 141.7° | 175.4° |
| C10 | C9 | C8 | C6 | 14.0° | 55.9° |
| C10 | C9 | C8 | O3 | 138.9° | 175.5° |
| C10 | C9 | C8 | H8 | 105.0° | 63.8° |
| C11 | C10 | C9 | C12 | 176.4° | 162.1° |
| C11 | C10 | C9 | C8 | 26.2° | 78.1° |
| C11 | C10 | C9 | H9 | 70.4° | 44.0° |
| C10 | C11 | C5 | C14 | 117.0° | 119.6° |
| C10 | C11 | C5 | H11 | 123.8° | 119.6° |
| C10 | C11 | C14 | H11 | 123.9° | 120.7° |
| C10 | C11 | C5 | C6 | 9.9° | 19.2° |
| C10 | C11 | C5 | C4 | 172.6° | 162.5° |
| C10 | C11 | C14 | C15 | 97.0° | 93.6° |
| C10 | C11 | C14 | C19 | 84.9° | 86.5° |
| H10 | C10 | C9 | C12 | 151.4° | 78.4° |
| H10 | C10 | C9 | C8 | 1.1° | 41.4° |
| H10 | C10 | C9 | H9 | 95.4° | 163.5° |
| H10 | C10 | C11 | C5 | 17.1° | 63.9° |
| H10 | C10 | C11 | C14 | 138.0° | 176.4° |
| H10 | C10 | C11 | H11 | 103.0° | 55.7° |
| C12 | C9 | C8 | H9 | 99.3° | 129.8° |
| C9 | C12 | H121 | H122 | 120.3° | 123.3° |
| C12 | C9 | C8 | C6 | 157.5° | 163.5° |
| C12 | C9 | C8 | O3 | 77.6° | 76.8° |
| C12 | C9 | C8 | H8 | 38.5° | 43.8° |
| C8 | C9 | C12 | H121 | 27.8° | 91.6° |
| C8 | C9 | C12 | H122 | 81.7° | 31.7° |
| C9 | C8 | C6 | C5 | 6.4° | 19.7° |
| C9 | C8 | C6 | O3 | 122.5° | 119.6° |
| C9 | C8 | C6 | H8 | 121.6° | 119.7° |
| C9 | C8 | C6 | C7 | 176.1° | 161.0° |
| C9 | C8 | O3 | H8 | 121.4° | 120.7° |
| C9 | C8 | O3 | HO3 | 180.0° | 180.0° |
| H9 | C9 | C12 | H121 | 117.7° | 38.2° |
| H9 | C9 | C12 | H122 | 8.2° | 161.4° |
| H9 | C9 | C8 | C6 | 103.2° | 66.6° |
| H9 | C9 | C8 | O3 | 21.7° | 53.0° |
| H9 | C9 | C8 | H8 | 137.8° | 173.7° |
| C5 | C11 | C14 | H11 | 120.4° | 120.8° |
| C11 | C5 | C6 | C4 | 177.5° | 178.2° |
| C11 | C5 | C6 | C8 | 4.9° | 0.2° |
| C11 | C5 | C6 | C7 | 177.2° | 179.5° |
| C11 | C5 | C4 | C3 | 177.2° | 179.7° |
| C11 | C5 | C4 | H4 | 2.8° | 0.6° |
| C5 | C11 | C14 | C15 | 147.2° | 147.9° |
| C5 | C11 | C14 | C19 | 30.9° | 32.0° |
| C14 | C11 | C5 | C6 | 107.1° | 100.4° |
| C14 | C11 | C5 | C4 | 70.4° | 78.0° |
| C11 | C14 | C15 | C19 | 178.2° | 179.9° |
| C11 | C14 | C15 | C16 | 178.0° | 179.9° |
| C11 | C14 | C15 | H15 | 1.9° | 0.0° |
| C11 | C14 | C19 | C18 | 177.9° | 180.0° |
| C11 | C14 | C19 | H19 | 2.0° | 0.1° |
| H11 | C11 | C5 | C6 | 133.7° | 138.8° |
| H11 | C11 | C5 | C4 | 48.8° | 42.8° |
| H11 | C11 | C14 | C15 | 26.8° | 27.1° |
| H11 | C11 | C14 | C19 | 151.2° | 152.8° |
| C5 | C6 | C8 | C7 | 177.5° | 179.3° |
| C5 | C6 | C8 | O3 | 129.0° | 139.3° |
| C5 | C6 | C8 | H8 | 115.2° | 100.0° |
| C5 | C6 | C7 | C2 | 0.0° | 1.2° |
| C5 | C6 | C7 | H7 | 180.0° | 178.7° |
| C6 | C5 | C4 | C3 | 0.5° | 1.9° |
| C6 | C5 | C4 | H4 | 179.5° | 179.0° |
| C4 | C5 | C6 | C8 | 177.6° | 178.5° |
| C4 | C5 | C6 | C7 | 0.3° | 2.3° |
| C5 | C4 | C3 | C2 | 0.5° | 0.6° |
| C5 | C4 | C3 | H4 | 180.0° | 179.1° |
| C5 | C4 | C3 | O1 | 179.6° | 179.2° |
| C6 | C8 | O3 | H8 | 118.7° | 120.8° |
| C6 | C8 | O3 | HO3 | 60.1° | 61.5° |
| C8 | C6 | C7 | C2 | 178.0° | 179.5° |
| C8 | C6 | C7 | H7 | 2.0° | 0.6° |
| C7 | C6 | C8 | O3 | 53.6° | 41.4° |
| C7 | C6 | C8 | H8 | 62.3° | 79.3° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.0° | 0.0° |
| C6 | C7 | C2 | O2 | 179.9° | 179.9° |
| H8 | C8 | O3 | HO3 | 58.6° | 59.3° |
| C7 | C2 | C3 | O2 | 179.9° | 180.0° |
| C7 | C2 | C3 | C4 | 0.2° | 0.3° |
| C7 | C2 | C3 | O1 | 179.9° | 179.8° |
| C7 | C2 | O2 | C1 | 179.8° | 163.6° |
| H7 | C7 | C2 | C3 | 180.0° | 180.0° |
| H7 | C7 | C2 | O2 | 0.1° | 0.0° |
| C2 | C3 | C4 | O1 | 179.9° | 179.9° |
| C2 | C3 | C4 | H4 | 179.6° | 179.8° |
| C3 | C2 | O2 | C1 | 0.3° | 16.3° |
| C2 | C3 | O1 | C1 | 0.0° | 16.7° |
| O2 | C2 | C3 | C4 | 179.7° | 179.7° |
| O2 | C2 | C3 | O1 | 0.2° | 0.2° |
| C2 | O2 | C1 | O1 | 0.3° | 25.9° |
| C2 | O2 | C1 | H11A | 125.5° | 92.7° |
| C2 | O2 | C1 | H12 | 125.0° | 144.6° |
| C4 | C3 | O1 | C1 | 179.9° | 163.2° |
| O1 | C3 | C4 | H4 | 0.4° | 0.1° |
| C3 | O1 | C1 | O2 | 0.1° | 26.0° |
| C3 | O1 | C1 | H11A | 125.4° | 92.6° |
| C3 | O1 | C1 | H12 | 125.1° | 144.7° |
| O2 | C1 | O1 | H11A | 125.3° | 118.6° |
| O2 | C1 | O1 | H12 | 125.3° | 118.7° |
| O2 | C1 | H11A | H12 | 119.5° | 122.7° |
| O1 | C1 | H11A | H12 | 119.4° | 122.7° |
| C14 | C15 | C16 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | O6 | 179.2° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | H19 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.2° | 0.0° |
| C19 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C19 | C18 | C17 | 0.0° | 0.2° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | O8 | 179.7° | 179.9° |
| C15 | C16 | O6 | C17 | 179.3° | 179.8° |
| C15 | C16 | O6 | C20 | 69.3° | 0.0° |
| C15 | C16 | C17 | O7 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.5° |
| H15 | C15 | C16 | O6 | 0.8° | 0.1° |
| H15 | C15 | C16 | C17 | 180.0° | 179.8° |
| C16 | O6 | C20 | H201 | 180.0° | 180.0° |
| C16 | O6 | C20 | H202 | 54.8° | 60.0° |
| C16 | O6 | C20 | H203 | 54.8° | 60.0° |
| O6 | C16 | C17 | O7 | 0.6° | 0.2° |
| O6 | C16 | C17 | C18 | 179.3° | 179.7° |
| C17 | C16 | O6 | C20 | 111.4° | 179.8° |
| C16 | C17 | O7 | C18 | 179.9° | 179.5° |
| C16 | C17 | O7 | C21 | 29.4° | 90.5° |
| C16 | C17 | C18 | C19 | 0.1° | 0.5° |
| C16 | C17 | C18 | O8 | 179.8° | 179.8° |
| O6 | C20 | H201 | H202 | 125.2° | 120.0° |
| O6 | C20 | H201 | H203 | 125.2° | 120.0° |
| O6 | C20 | H202 | H203 | 111.6° | 120.0° |
| H201 | C20 | H202 | H203 | 111.6° | 120.0° |
| C17 | O7 | C21 | H211 | 180.0° | 180.0° |
| C17 | O7 | C21 | H212 | 54.7° | 60.0° |
| C17 | O7 | C21 | H213 | 54.8° | 60.0° |
| O7 | C17 | C18 | C19 | 179.8° | 180.0° |
| O7 | C17 | C18 | O8 | 0.1° | 0.3° |
| C18 | C17 | O7 | C21 | 150.5° | 90.0° |
| C17 | C18 | C19 | O8 | 179.7° | 179.7° |
| C17 | C18 | C19 | H19 | 180.0° | 179.7° |
| C17 | C18 | O8 | C22 | 106.8° | 179.7° |
| O7 | C21 | H211 | H212 | 125.3° | 120.0° |
| O7 | C21 | H211 | H213 | 125.2° | 120.1° |
| O7 | C21 | H212 | H213 | 110.6° | 120.0° |
| H211 | C21 | H212 | H213 | 110.5° | 120.0° |
| C19 | C18 | O8 | C22 | 72.9° | 0.0° |
| O8 | C18 | C19 | H19 | 0.3° | 0.0° |
| C18 | O8 | C22 | H221 | 180.0° | 180.0° |
| C18 | O8 | C22 | H222 | 54.8° | 60.0° |
| C18 | O8 | C22 | H223 | 54.7° | 60.0° |
| O8 | C22 | H221 | H222 | 125.2° | 119.9° |
| O8 | C22 | H221 | H223 | 125.3° | 120.0° |
| O8 | C22 | H222 | H223 | 115.4° | 120.0° |
| H221 | C22 | H222 | H223 | 115.3° | 120.0° |
