SGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | C13 | sing | 1.35Å | 1.36Å | |
| C13 | O32 | doub | 1.22Å | 1.22Å | |
| C13 | C21 | sing | 1.42Å | 1.45Å | |
| C21 | C25 | doub | 1.35Å | 1.36Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.47Å | 1.45Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C31 | doub | 1.40Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | O5A | sing | 1.36Å | 1.38Å | |
| C28 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
| O5A | C7 | sing | 1.43Å | 1.41Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | O35 | sing | 1.36Å | 1.42Å | |
| C29 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| O35 | H9 | sing | 0.97Å | 0.95Å | |
| C30 | O37 | sing | 1.36Å | 1.38Å | |
| C30 | C31 | sing | 1.38Å | 1.41Å | Aromatic |
| O37 | C38 | sing | 1.43Å | 1.41Å | |
| C38 | H10 | sing | 1.09Å | 1.10Å | |
| C38 | H11 | sing | 1.09Å | 1.10Å | |
| C38 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | O13 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| O13 | H22 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C6 | H32 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| O6 | H34 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O5 | C5 | 112.5° | 107.6° |
| O5 | C1 | O1 | 109.3° | 109.4° |
| O5 | C1 | C2 | 110.9° | 109.7° |
| O5 | C1 | H18 | 109.1° | 109.4° |
| O5 | C5 | C4 | 108.9° | 109.8° |
| O5 | C5 | C6 | 107.7° | 109.4° |
| O5 | C5 | H31 | 112.9° | 109.5° |
| O1 | C1 | C2 | 110.7° | 109.4° |
| O1 | C1 | H18 | 109.3° | 109.4° |
| C1 | O1 | C13 | 125.7° | 106.8° |
| C2 | C1 | H18 | 107.6° | 109.5° |
| C1 | C2 | O13 | 110.3° | 109.5° |
| C1 | C2 | C3 | 111.2° | 109.0° |
| C1 | C2 | H17 | 107.9° | 109.7° |
| O1 | C13 | O32 | 123.7° | 120.0° |
| O1 | C13 | C21 | 116.7° | 120.0° |
| O32 | C13 | C21 | 119.6° | 120.0° |
| C13 | C21 | C25 | 123.3° | 120.0° |
| C13 | C21 | H1 | 118.4° | 120.0° |
| C25 | C21 | H1 | 118.3° | 120.0° |
| C21 | C25 | C26 | 125.2° | 120.0° |
| C21 | C25 | H2 | 117.4° | 120.0° |
| C26 | C25 | H2 | 117.4° | 120.0° |
| C25 | C26 | C27 | 118.0° | 120.1° |
| C25 | C26 | C31 | 123.4° | 120.1° |
| C27 | C26 | C31 | 118.6° | 119.8° |
| C26 | C27 | C28 | 121.6° | 119.9° |
| C26 | C27 | H3 | 119.2° | 120.1° |
| C26 | C31 | C30 | 120.8° | 119.9° |
| C26 | C31 | H4 | 119.6° | 120.0° |
| C28 | C27 | H3 | 119.2° | 120.0° |
| C27 | C28 | O5A | 118.9° | 119.9° |
| C27 | C28 | C29 | 119.4° | 120.1° |
| O5A | C28 | C29 | 121.6° | 120.0° |
| C28 | O5A | C7 | 109.2° | 106.8° |
| C28 | C29 | O35 | 121.6° | 119.9° |
| C28 | C29 | C30 | 119.4° | 120.2° |
| O5A | C7 | H7 | 109.5° | 109.4° |
| O5A | C7 | H6 | 109.5° | 109.5° |
| O5A | C7 | H5 | 109.4° | 109.5° |
| H7 | C7 | H6 | 109.5° | 109.5° |
| H7 | C7 | H5 | 109.5° | 109.5° |
| H6 | C7 | H5 | 109.5° | 109.5° |
| O35 | C29 | C30 | 119.0° | 119.9° |
| C29 | O35 | H9 | 109.5° | 106.8° |
| C29 | C30 | O37 | 120.8° | 120.0° |
| C29 | C30 | C31 | 120.0° | 120.1° |
| O37 | C30 | C31 | 119.1° | 119.9° |
| C30 | O37 | C38 | 109.0° | 106.8° |
| C30 | C31 | H4 | 119.6° | 120.1° |
| O37 | C38 | H10 | 109.5° | 109.5° |
| O37 | C38 | H11 | 109.5° | 109.5° |
| O37 | C38 | H12 | 109.5° | 109.5° |
| H10 | C38 | H11 | 109.5° | 109.4° |
| H10 | C38 | H12 | 109.4° | 109.5° |
| H11 | C38 | H12 | 109.4° | 109.5° |
| O13 | C2 | C3 | 110.0° | 109.5° |
| O13 | C2 | H17 | 109.2° | 109.6° |
| C2 | O13 | H22 | 109.5° | 106.7° |
| C3 | C2 | H17 | 108.1° | 109.5° |
| C2 | C3 | O3 | 109.4° | 109.7° |
| C2 | C3 | C4 | 113.1° | 108.6° |
| C2 | C3 | H16 | 107.1° | 109.6° |
| O3 | C3 | C4 | 109.9° | 109.6° |
| O3 | C3 | H16 | 110.6° | 109.7° |
| C3 | O3 | H20 | 109.5° | 106.8° |
| C4 | C3 | H16 | 106.6° | 109.6° |
| C3 | C4 | O4 | 110.1° | 109.6° |
| C3 | C4 | C5 | 109.7° | 109.0° |
| C3 | C4 | H15 | 109.8° | 109.5° |
| O4 | C4 | C5 | 112.1° | 109.6° |
| O4 | C4 | H15 | 107.3° | 109.5° |
| C4 | O4 | H19 | 109.5° | 106.8° |
| C5 | C4 | H15 | 107.8° | 109.6° |
| C4 | C5 | C6 | 114.6° | 109.3° |
| C4 | C5 | H31 | 105.8° | 109.4° |
| C6 | C5 | H31 | 107.1° | 109.4° |
| C5 | C6 | O6 | 111.8° | 109.5° |
| C5 | C6 | H32 | 108.1° | 109.5° |
| C5 | C6 | H33 | 108.7° | 109.5° |
| O6 | C6 | H32 | 108.2° | 109.4° |
| O6 | C6 | H33 | 108.7° | 109.4° |
| C6 | O6 | H34 | 109.5° | 106.8° |
| H32 | C6 | H33 | 111.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | O1 | C2 | 122.4° | 120.2° |
| O5 | C1 | O1 | H18 | 119.3° | 119.8° |
| O5 | C1 | C2 | H18 | 119.2° | 120.1° |
| O5 | C1 | O1 | C13 | 50.0° | 64.9° |
| O5 | C1 | C2 | O13 | 172.8° | 178.8° |
| O5 | C1 | C2 | C3 | 50.5° | 61.4° |
| O5 | C1 | C2 | H17 | 68.0° | 58.5° |
| C1 | O5 | C5 | C4 | 67.0° | 67.6° |
| C1 | O5 | C5 | C6 | 168.3° | 172.4° |
| C1 | O5 | C5 | H31 | 50.2° | 52.5° |
| C5 | O5 | C1 | O1 | 174.0° | 172.3° |
| C5 | O5 | C1 | C2 | 63.7° | 67.7° |
| C5 | O5 | C1 | H18 | 54.6° | 52.5° |
| O5 | C5 | C4 | C3 | 57.1° | 61.3° |
| O5 | C5 | C4 | O4 | 179.7° | 178.8° |
| O5 | C5 | C4 | C6 | 120.6° | 120.0° |
| O5 | C5 | C4 | H31 | 121.7° | 120.1° |
| O5 | C5 | C4 | H15 | 62.4° | 58.6° |
| O5 | C5 | C6 | H31 | 121.7° | 119.9° |
| O5 | C5 | C6 | O6 | 163.5° | 65.0° |
| O5 | C5 | C6 | H32 | 44.5° | 175.0° |
| O5 | C5 | C6 | H33 | 76.5° | 54.9° |
| O1 | C1 | C2 | H18 | 119.3° | 119.9° |
| C1 | O1 | C13 | O32 | 4.3° | 0.1° |
| C1 | O1 | C13 | C21 | 175.4° | 180.0° |
| O1 | C1 | C2 | O13 | 65.7° | 58.8° |
| O1 | C1 | C2 | C3 | 172.0° | 178.6° |
| O1 | C1 | C2 | H17 | 53.5° | 61.5° |
| C2 | C1 | O1 | C13 | 72.5° | 174.9° |
| C1 | C2 | O13 | C3 | 123.1° | 119.5° |
| C1 | C2 | O13 | H17 | 118.4° | 120.3° |
| C1 | C2 | C3 | H17 | 118.3° | 120.0° |
| C1 | C2 | O13 | H22 | 108.3° | 60.5° |
| C1 | C2 | C3 | O3 | 167.2° | 173.6° |
| C1 | C2 | C3 | C4 | 44.4° | 53.8° |
| C1 | C2 | C3 | H16 | 72.8° | 65.9° |
| H18 | C1 | O1 | C13 | 169.2° | 54.9° |
| H18 | C1 | C2 | O13 | 53.6° | 61.1° |
| H18 | C1 | C2 | C3 | 68.7° | 58.7° |
| H18 | C1 | C2 | H17 | 172.8° | 178.6° |
| O1 | C13 | O32 | C21 | 179.8° | 179.9° |
| O1 | C13 | C21 | C25 | 160.0° | 179.9° |
| O1 | C13 | C21 | H1 | 20.0° | 0.0° |
| O32 | C13 | C21 | C25 | 19.8° | 0.0° |
| O32 | C13 | C21 | H1 | 160.2° | 179.9° |
| C13 | C21 | C25 | H1 | 180.0° | 179.9° |
| C13 | C21 | C25 | C26 | 174.4° | 180.0° |
| C13 | C21 | C25 | H2 | 5.6° | 0.1° |
| C21 | C25 | C26 | H2 | 180.0° | 179.9° |
| C21 | C25 | C26 | C27 | 152.4° | 179.9° |
| C21 | C25 | C26 | C31 | 29.2° | 0.0° |
| H1 | C21 | C25 | C26 | 5.6° | 0.1° |
| H1 | C21 | C25 | H2 | 174.4° | 180.0° |
| C25 | C26 | C27 | C31 | 178.5° | 179.9° |
| C25 | C26 | C27 | C28 | 179.5° | 180.0° |
| C25 | C26 | C27 | H3 | 0.5° | 0.1° |
| C25 | C26 | C31 | C30 | 178.8° | 180.0° |
| C25 | C26 | C31 | H4 | 1.2° | 0.1° |
| H2 | C25 | C26 | C27 | 27.7° | 0.0° |
| H2 | C25 | C26 | C31 | 150.8° | 179.9° |
| C26 | C27 | C28 | H3 | 180.0° | 179.9° |
| C26 | C27 | C28 | O5A | 176.2° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.3° |
| C27 | C26 | C31 | C30 | 0.4° | 0.0° |
| C27 | C26 | C31 | H4 | 179.6° | 180.0° |
| C31 | C26 | C27 | C28 | 1.9° | 0.1° |
| C31 | C26 | C27 | H3 | 178.1° | 180.0° |
| C26 | C31 | C30 | C29 | 3.2° | 0.3° |
| C26 | C31 | C30 | O37 | 179.1° | 180.0° |
| C26 | C31 | C30 | H4 | 180.0° | 179.9° |
| C27 | C28 | O5A | C29 | 176.0° | 179.7° |
| C27 | C28 | O5A | C7 | 87.6° | 0.0° |
| C27 | C28 | C29 | O35 | 176.4° | 179.9° |
| C27 | C28 | C29 | C30 | 3.7° | 0.5° |
| H3 | C27 | C28 | O5A | 3.8° | 0.1° |
| H3 | C27 | C28 | C29 | 179.9° | 179.8° |
| C28 | O5A | C7 | H7 | 123.7° | 60.0° |
| C28 | O5A | C7 | H6 | 3.7° | 60.0° |
| C28 | O5A | C7 | H5 | 116.3° | 180.0° |
| O5A | C28 | C29 | O35 | 0.4° | 0.3° |
| O5A | C28 | C29 | C30 | 179.7° | 179.8° |
| C29 | C28 | O5A | C7 | 96.4° | 179.7° |
| C28 | C29 | O35 | C30 | 179.9° | 179.5° |
| C28 | C29 | O35 | H9 | 98.3° | 90.5° |
| C28 | C29 | C30 | O37 | 179.0° | 179.7° |
| C28 | C29 | C30 | C31 | 5.2° | 0.5° |
| O5A | C7 | H7 | H6 | 120.0° | 120.0° |
| O5A | C7 | H7 | H5 | 120.0° | 120.0° |
| O5A | C7 | H6 | H5 | 120.0° | 120.0° |
| H7 | C7 | H6 | H5 | 120.0° | 120.0° |
| O35 | C29 | C30 | O37 | 0.9° | 0.2° |
| O35 | C29 | C30 | C31 | 174.8° | 180.0° |
| C30 | C29 | O35 | H9 | 81.8° | 90.0° |
| C29 | C30 | O37 | C31 | 175.8° | 179.8° |
| C29 | C30 | O37 | C38 | 92.3° | 179.7° |
| C29 | C30 | C31 | H4 | 176.8° | 179.8° |
| C30 | O37 | C38 | H10 | 99.8° | 60.0° |
| C30 | O37 | C38 | H11 | 20.2° | 59.9° |
| C30 | O37 | C38 | H12 | 140.2° | 180.0° |
| O37 | C30 | C31 | H4 | 1.0° | 0.1° |
| C31 | C30 | O37 | C38 | 91.9° | 0.0° |
| O37 | C38 | H10 | H11 | 120.0° | 120.0° |
| O37 | C38 | H10 | H12 | 120.1° | 120.0° |
| O37 | C38 | H11 | H12 | 120.1° | 120.0° |
| H10 | C38 | H11 | H12 | 119.9° | 120.0° |
| O13 | C2 | C3 | H17 | 119.2° | 120.2° |
| O13 | C2 | C3 | O3 | 70.3° | 66.6° |
| O13 | C2 | C3 | C4 | 166.9° | 173.6° |
| O13 | C2 | C3 | H16 | 49.7° | 53.9° |
| C3 | C2 | O13 | H22 | 14.8° | 180.0° |
| C2 | C3 | O3 | C4 | 124.8° | 119.2° |
| C2 | C3 | O3 | H16 | 117.8° | 120.5° |
| C2 | C3 | C4 | H16 | 117.5° | 119.7° |
| C2 | C3 | O3 | H20 | 51.8° | 60.8° |
| C2 | C3 | C4 | O4 | 171.5° | 173.7° |
| C2 | C3 | C4 | C5 | 47.7° | 53.7° |
| C2 | C3 | C4 | H15 | 70.6° | 66.1° |
| H17 | C2 | O13 | H22 | 133.3° | 59.8° |
| H17 | C2 | C3 | O3 | 48.9° | 53.6° |
| H17 | C2 | C3 | C4 | 73.9° | 66.2° |
| H17 | C2 | C3 | H16 | 168.8° | 174.1° |
| O3 | C3 | C4 | H16 | 119.9° | 120.4° |
| O3 | C3 | C4 | O4 | 65.9° | 66.5° |
| O3 | C3 | C4 | C5 | 170.3° | 173.6° |
| O3 | C3 | C4 | H15 | 52.0° | 53.7° |
| C4 | C3 | O3 | H20 | 73.0° | 180.0° |
| C3 | C4 | O4 | C5 | 122.4° | 119.6° |
| C3 | C4 | O4 | H15 | 119.5° | 120.2° |
| C3 | C4 | C5 | H15 | 119.5° | 119.9° |
| C3 | C4 | O4 | H19 | 163.1° | 60.4° |
| C3 | C4 | C5 | C6 | 177.7° | 178.7° |
| C3 | C4 | C5 | H31 | 64.6° | 58.9° |
| H16 | C3 | O3 | H20 | 169.6° | 59.6° |
| H16 | C3 | C4 | O4 | 53.9° | 53.9° |
| H16 | C3 | C4 | C5 | 69.9° | 66.0° |
| H16 | C3 | C4 | H15 | 171.9° | 174.1° |
| O4 | C4 | C5 | H15 | 117.9° | 120.2° |
| O4 | C4 | C5 | C6 | 59.6° | 58.8° |
| O4 | C4 | C5 | H31 | 58.1° | 61.1° |
| C5 | C4 | O4 | H19 | 74.5° | 180.0° |
| C4 | C5 | C6 | H31 | 117.0° | 119.8° |
| C4 | C5 | C6 | O6 | 75.3° | 174.7° |
| C4 | C5 | C6 | H32 | 165.8° | 54.7° |
| C4 | C5 | C6 | H33 | 44.7° | 65.3° |
| H15 | C4 | O4 | H19 | 43.7° | 59.8° |
| H15 | C4 | C5 | C6 | 58.2° | 61.5° |
| H15 | C4 | C5 | H31 | 176.0° | 178.7° |
| C5 | C6 | O6 | H32 | 119.0° | 120.0° |
| C5 | C6 | O6 | H33 | 120.0° | 120.0° |
| C5 | C6 | H32 | H33 | 119.4° | 120.1° |
| C5 | C6 | O6 | H34 | 166.4° | 180.0° |
| H31 | C5 | C6 | O6 | 41.7° | 54.9° |
| H31 | C5 | C6 | H32 | 77.2° | 65.1° |
| H31 | C5 | C6 | H33 | 161.7° | 174.9° |
| O6 | C6 | H32 | H33 | 119.4° | 120.0° |
| H32 | C6 | O6 | H34 | 74.7° | 60.0° |
| H33 | C6 | O6 | H34 | 46.4° | 60.0° |
