DSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C7 | C1 | sing | 1.53Å | 1.56Å | |
| C7 | C10 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | O11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| O12 | C8 | sing | 1.43Å | 1.42Å | |
| O12 | C12 | sing | 1.43Å | 1.43Å | |
| O8 | C8 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | O13 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| O8 | H9 | sing | 0.97Å | 0.95Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 111.6° | 109.5° |
| C6 | C5 | O5 | 110.8° | 109.5° |
| C6 | C5 | H21 | 107.0° | 109.5° |
| C5 | C6 | H22 | 109.5° | 109.5° |
| C5 | C6 | H23 | 109.5° | 109.5° |
| C5 | C6 | H24 | 109.5° | 109.4° |
| C4 | C5 | O5 | 111.9° | 109.4° |
| C5 | C4 | O4 | 117.4° | 109.6° |
| C5 | C4 | C3 | 107.9° | 109.1° |
| C5 | C4 | H19 | 107.0° | 109.6° |
| C4 | C5 | H21 | 107.0° | 109.4° |
| C5 | O5 | C1 | 116.1° | 114.1° |
| O5 | C5 | H21 | 108.3° | 109.5° |
| O4 | C4 | C3 | 108.7° | 109.5° |
| O4 | C4 | H19 | 108.2° | 109.5° |
| C4 | O4 | H20 | 109.5° | 114.0° |
| C4 | C3 | O3 | 109.5° | 109.5° |
| C4 | C3 | C2 | 111.8° | 109.0° |
| C4 | C3 | H17 | 107.8° | 109.7° |
| C3 | C4 | H19 | 107.3° | 109.5° |
| O5 | C1 | C7 | 110.7° | 109.5° |
| O5 | C1 | C2 | 108.7° | 109.4° |
| O5 | C1 | H14 | 107.6° | 109.5° |
| C1 | C7 | C10 | 118.2° | 109.5° |
| C7 | C1 | C2 | 116.8° | 109.5° |
| C1 | C7 | H12 | 107.3° | 109.5° |
| C1 | C7 | H13 | 107.2° | 109.5° |
| C7 | C1 | H14 | 106.2° | 109.5° |
| C7 | C10 | C9 | 114.7° | 109.6° |
| C7 | C10 | C11 | 111.7° | 109.6° |
| C7 | C10 | H4 | 107.1° | 109.5° |
| C10 | C7 | H12 | 107.2° | 109.5° |
| C10 | C7 | H13 | 107.3° | 109.5° |
| O3 | C3 | C2 | 110.9° | 109.5° |
| O3 | C3 | H17 | 108.8° | 109.6° |
| C3 | O3 | H18 | 109.5° | 114.0° |
| C3 | C2 | C1 | 114.1° | 109.2° |
| C3 | C2 | O2 | 107.5° | 109.5° |
| C3 | C2 | H15 | 107.3° | 109.6° |
| C2 | C3 | H17 | 107.9° | 109.5° |
| C10 | C9 | C8 | 110.8° | 109.2° |
| C9 | C10 | C11 | 108.5° | 109.0° |
| C10 | C9 | H2 | 109.1° | 109.4° |
| C10 | C9 | H3 | 109.2° | 109.5° |
| C9 | C10 | H4 | 107.1° | 109.6° |
| C9 | C8 | O12 | 107.9° | 109.4° |
| C9 | C8 | O8 | 114.9° | 109.4° |
| C9 | C8 | H1 | 107.8° | 109.5° |
| C8 | C9 | H2 | 109.1° | 109.5° |
| C8 | C9 | H3 | 109.1° | 109.6° |
| C1 | C2 | O2 | 112.2° | 109.5° |
| C2 | C1 | H14 | 106.3° | 109.5° |
| C1 | C2 | H15 | 107.0° | 109.5° |
| C10 | C11 | O11 | 107.7° | 109.5° |
| C10 | C11 | C12 | 112.7° | 109.2° |
| C11 | C10 | H4 | 107.4° | 109.5° |
| C10 | C11 | H5 | 108.1° | 109.6° |
| O11 | C11 | C12 | 110.9° | 109.5° |
| O11 | C11 | H5 | 109.4° | 109.5° |
| C11 | O11 | H11 | 109.5° | 114.0° |
| C11 | C12 | O12 | 111.3° | 109.4° |
| C11 | C12 | C13 | 110.6° | 109.5° |
| C12 | C11 | H5 | 107.9° | 109.6° |
| C11 | C12 | H6 | 108.9° | 109.5° |
| C8 | O12 | C12 | 112.4° | 114.1° |
| O12 | C8 | O8 | 107.2° | 109.5° |
| O12 | C8 | H1 | 109.6° | 109.5° |
| O12 | C12 | C13 | 106.9° | 109.5° |
| O12 | C12 | H6 | 110.3° | 109.4° |
| O8 | C8 | H1 | 109.3° | 109.4° |
| C8 | O8 | H9 | 109.5° | 114.0° |
| C12 | C13 | O13 | 111.7° | 109.5° |
| C13 | C12 | H6 | 108.9° | 109.5° |
| C12 | C13 | H7 | 108.9° | 109.4° |
| C12 | C13 | H8 | 108.9° | 109.5° |
| O13 | C13 | H7 | 108.9° | 109.4° |
| O13 | C13 | H8 | 108.9° | 109.5° |
| C13 | O13 | H10 | 109.5° | 114.0° |
| O2 | C2 | H15 | 108.5° | 109.5° |
| C2 | O2 | H16 | 109.5° | 113.9° |
| H2 | C9 | H3 | 109.5° | 109.6° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H22 | C6 | H23 | 109.5° | 109.5° |
| H22 | C6 | H24 | 109.5° | 109.4° |
| H23 | C6 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | O5 | 124.7° | 120.1° |
| C6 | C5 | C4 | H21 | 116.8° | 120.0° |
| C6 | C5 | O5 | H21 | 117.1° | 120.1° |
| C6 | C5 | C4 | O4 | 57.2° | 57.5° |
| C6 | C5 | C4 | C3 | 179.7° | 62.4° |
| C6 | C5 | O5 | C1 | 175.1° | 58.8° |
| C6 | C5 | C4 | H19 | 64.5° | 177.7° |
| C5 | C6 | H22 | H23 | 120.0° | 120.0° |
| C5 | C6 | H22 | H24 | 120.0° | 119.9° |
| C5 | C6 | H23 | H24 | 120.0° | 120.0° |
| C4 | C5 | O5 | H21 | 117.7° | 119.9° |
| C5 | C4 | O4 | C3 | 122.7° | 119.7° |
| C5 | C4 | O4 | H19 | 121.1° | 120.3° |
| C5 | C4 | C3 | H19 | 114.9° | 120.0° |
| C4 | C5 | O5 | C1 | 59.7° | 61.2° |
| C5 | C4 | C3 | O3 | 175.8° | 62.9° |
| C5 | C4 | C3 | C2 | 52.5° | 57.0° |
| C5 | C4 | C3 | H17 | 66.0° | 176.9° |
| C5 | C4 | O4 | H20 | 180.0° | 60.3° |
| C4 | C5 | C6 | H22 | 180.0° | 50.7° |
| C4 | C5 | C6 | H23 | 60.0° | 170.7° |
| C4 | C5 | C6 | H24 | 60.0° | 69.2° |
| O5 | C5 | C4 | O4 | 67.5° | 177.5° |
| O5 | C5 | C4 | C3 | 55.6° | 57.7° |
| C5 | O5 | C1 | C7 | 75.4° | 178.8° |
| C5 | O5 | C1 | C2 | 54.1° | 61.2° |
| C5 | O5 | C1 | H14 | 168.9° | 58.8° |
| O5 | C5 | C4 | H19 | 170.8° | 62.3° |
| O5 | C5 | C6 | H22 | 54.6° | 170.7° |
| O5 | C5 | C6 | H23 | 65.4° | 69.3° |
| O5 | C5 | C6 | H24 | 174.6° | 50.7° |
| O4 | C4 | C3 | H19 | 116.7° | 120.1° |
| O4 | C4 | C3 | O3 | 47.5° | 57.1° |
| O4 | C4 | C3 | C2 | 75.9° | 176.9° |
| O4 | C4 | C3 | H17 | 165.7° | 63.2° |
| O4 | C4 | C5 | H21 | 174.0° | 62.5° |
| C4 | C3 | O3 | C2 | 123.9° | 119.5° |
| C4 | C3 | O3 | H17 | 117.6° | 120.3° |
| C4 | C3 | C2 | H17 | 118.4° | 120.0° |
| C4 | C3 | C2 | C1 | 51.9° | 56.9° |
| C4 | C3 | C2 | O2 | 177.0° | 62.9° |
| C4 | C3 | C2 | H15 | 66.5° | 176.9° |
| C4 | C3 | O3 | H18 | 180.0° | 60.5° |
| C3 | C4 | O4 | H20 | 57.2° | 180.0° |
| C3 | C4 | C5 | H21 | 62.9° | 177.6° |
| O5 | C1 | C7 | C2 | 125.1° | 119.9° |
| O5 | C1 | C7 | H14 | 116.5° | 120.0° |
| O5 | C1 | C7 | C10 | 149.5° | 65.1° |
| O5 | C1 | C2 | C3 | 49.7° | 57.6° |
| O5 | C1 | C2 | H14 | 115.6° | 120.0° |
| O5 | C1 | C2 | O2 | 172.2° | 62.3° |
| O5 | C1 | C7 | H12 | 28.3° | 174.9° |
| O5 | C1 | C7 | H13 | 89.2° | 54.9° |
| O5 | C1 | C2 | H15 | 68.9° | 177.6° |
| C1 | O5 | C5 | H21 | 58.0° | 178.9° |
| C1 | C7 | C10 | H12 | 121.2° | 120.0° |
| C1 | C7 | C10 | H13 | 121.2° | 120.0° |
| C7 | C1 | C2 | C3 | 76.5° | 177.6° |
| C1 | C7 | C10 | C9 | 140.9° | 65.0° |
| C7 | C1 | C2 | H14 | 118.3° | 120.0° |
| C1 | C7 | C10 | C11 | 95.1° | 175.4° |
| C7 | C1 | C2 | O2 | 46.1° | 57.7° |
| C1 | C7 | C10 | H4 | 22.2° | 55.2° |
| C1 | C7 | H12 | H13 | 116.1° | 120.0° |
| C7 | C1 | C2 | H15 | 165.0° | 62.4° |
| C7 | C10 | C9 | C11 | 125.7° | 119.9° |
| C7 | C10 | C9 | H4 | 118.6° | 120.2° |
| C7 | C10 | C9 | C8 | 178.6° | 176.9° |
| C10 | C7 | C1 | C2 | 85.4° | 175.0° |
| C7 | C10 | C11 | H4 | 117.1° | 120.2° |
| C7 | C10 | C11 | O11 | 61.4° | 63.2° |
| C7 | C10 | C11 | C12 | 175.9° | 176.9° |
| C7 | C10 | C9 | H2 | 58.4° | 63.2° |
| C7 | C10 | C9 | H3 | 61.2° | 57.0° |
| C7 | C10 | C11 | H5 | 56.7° | 56.9° |
| C10 | C7 | H12 | H13 | 116.1° | 120.0° |
| C10 | C7 | C1 | H14 | 33.0° | 54.9° |
| O3 | C3 | C2 | H17 | 119.1° | 120.2° |
| O3 | C3 | C2 | C1 | 174.5° | 62.9° |
| O3 | C3 | C2 | O2 | 60.5° | 177.2° |
| O3 | C3 | C2 | H15 | 56.1° | 57.1° |
| O3 | C3 | C4 | H19 | 69.3° | 177.2° |
| C3 | C2 | C1 | O2 | 122.5° | 119.9° |
| C3 | C2 | C1 | H15 | 118.5° | 120.0° |
| C3 | C2 | O2 | H15 | 115.8° | 120.2° |
| C3 | C2 | C1 | H14 | 165.3° | 62.4° |
| C3 | C2 | O2 | H16 | 180.0° | 60.3° |
| C2 | C3 | O3 | H18 | 56.1° | 180.0° |
| C2 | C3 | C4 | H19 | 167.4° | 63.0° |
| C10 | C9 | C8 | H2 | 120.2° | 119.8° |
| C10 | C9 | C8 | H3 | 120.2° | 119.9° |
| C9 | C10 | C11 | H4 | 115.5° | 119.9° |
| C9 | C10 | C11 | O11 | 171.2° | 176.9° |
| C9 | C10 | C11 | C12 | 48.5° | 57.0° |
| C10 | C9 | C8 | O12 | 60.9° | 57.7° |
| C10 | C9 | C8 | O8 | 179.6° | 177.6° |
| C10 | C9 | C8 | H1 | 57.4° | 62.4° |
| C10 | C9 | H2 | H3 | 119.4° | 120.1° |
| C9 | C10 | C11 | H5 | 70.7° | 63.0° |
| C9 | C10 | C7 | H12 | 97.9° | 55.0° |
| C9 | C10 | C7 | H13 | 19.7° | 175.0° |
| C8 | C9 | C10 | C11 | 52.9° | 57.0° |
| C9 | C8 | O12 | O8 | 124.3° | 119.9° |
| C9 | C8 | O12 | H1 | 117.2° | 120.0° |
| C9 | C8 | O12 | C12 | 64.8° | 61.2° |
| C9 | C8 | O8 | H1 | 121.3° | 120.0° |
| C8 | C9 | H2 | H3 | 119.4° | 120.2° |
| C8 | C9 | C10 | H4 | 62.8° | 62.9° |
| C9 | C8 | O8 | H9 | 180.0° | 179.9° |
| C1 | C2 | O2 | H15 | 118.0° | 120.1° |
| C2 | C1 | C7 | H12 | 153.4° | 55.0° |
| C2 | C1 | C7 | H13 | 35.9° | 65.0° |
| C1 | C2 | O2 | H16 | 53.8° | 180.0° |
| C1 | C2 | C3 | H17 | 66.5° | 176.9° |
| C10 | C11 | O11 | C12 | 123.8° | 119.7° |
| C10 | C11 | O11 | H5 | 117.3° | 120.1° |
| C10 | C11 | C12 | H5 | 119.3° | 120.0° |
| C10 | C11 | C12 | O12 | 52.2° | 57.6° |
| C10 | C11 | C12 | C13 | 170.8° | 177.6° |
| C11 | C10 | C9 | H2 | 67.3° | 176.9° |
| C11 | C10 | C9 | H3 | 173.1° | 62.9° |
| C10 | C11 | C12 | H6 | 69.6° | 62.3° |
| C10 | C11 | O11 | H11 | 180.0° | 180.0° |
| C11 | C10 | C7 | H12 | 26.1° | 64.6° |
| C11 | C10 | C7 | H13 | 143.7° | 55.4° |
| O11 | C11 | C12 | H5 | 119.8° | 120.1° |
| O11 | C11 | C12 | O12 | 173.0° | 177.5° |
| O11 | C11 | C12 | C13 | 68.4° | 62.5° |
| O11 | C11 | C10 | H4 | 55.7° | 57.0° |
| O11 | C11 | C12 | H6 | 51.3° | 57.6° |
| C11 | C12 | O12 | C8 | 60.9° | 61.2° |
| C11 | C12 | O12 | C13 | 120.8° | 120.0° |
| C11 | C12 | O12 | H6 | 121.0° | 120.0° |
| C11 | C12 | C13 | H6 | 119.6° | 120.1° |
| C11 | C12 | C13 | O13 | 130.0° | 175.0° |
| C12 | C11 | C10 | H4 | 67.0° | 62.9° |
| C11 | C12 | C13 | H7 | 9.7° | 55.0° |
| C11 | C12 | C13 | H8 | 109.6° | 64.9° |
| C12 | C11 | O11 | H11 | 56.2° | 60.3° |
| O12 | C8 | O8 | H1 | 118.7° | 120.1° |
| C8 | O12 | C12 | C13 | 178.3° | 178.8° |
| O12 | C8 | C9 | H2 | 59.3° | 177.5° |
| O12 | C8 | C9 | H3 | 178.9° | 62.3° |
| C8 | O12 | C12 | H6 | 60.0° | 58.8° |
| O12 | C8 | O8 | H9 | 60.0° | 60.0° |
| C12 | O12 | C8 | O8 | 170.9° | 178.9° |
| O12 | C12 | C13 | H6 | 119.1° | 119.9° |
| O12 | C12 | C13 | O13 | 108.7° | 65.0° |
| C12 | O12 | C8 | H1 | 52.4° | 58.9° |
| O12 | C12 | C11 | H5 | 67.2° | 62.4° |
| O12 | C12 | C13 | H7 | 130.9° | 175.0° |
| O12 | C12 | C13 | H8 | 11.6° | 55.0° |
| O8 | C8 | C9 | H2 | 60.3° | 62.5° |
| O8 | C8 | C9 | H3 | 59.3° | 57.7° |
| C12 | C13 | O13 | H7 | 120.3° | 119.9° |
| C12 | C13 | O13 | H8 | 120.3° | 120.1° |
| C13 | C12 | C11 | H5 | 51.4° | 57.6° |
| C12 | C13 | H7 | H8 | 119.0° | 120.0° |
| C12 | C13 | O13 | H10 | 180.0° | 180.0° |
| O13 | C13 | C12 | H6 | 10.4° | 54.9° |
| O13 | C13 | H7 | H8 | 119.0° | 120.0° |
| O2 | C2 | C1 | H14 | 72.2° | 177.7° |
| O2 | C2 | C3 | H17 | 58.6° | 57.1° |
| H1 | C8 | C9 | H2 | 177.6° | 57.4° |
| H1 | C8 | C9 | H3 | 62.8° | 177.7° |
| H1 | C8 | O8 | H9 | 58.6° | 60.1° |
| H2 | C9 | C10 | H4 | 177.0° | 57.0° |
| H3 | C9 | C10 | H4 | 57.4° | 177.2° |
| H4 | C10 | C11 | H5 | 173.8° | 177.1° |
| H4 | C10 | C7 | H12 | 143.5° | 175.2° |
| H4 | C10 | C7 | H13 | 99.0° | 64.8° |
| H5 | C11 | C12 | H6 | 171.1° | 177.7° |
| H5 | C11 | O11 | H11 | 62.7° | 59.8° |
| H6 | C12 | C13 | H7 | 109.9° | 65.1° |
| H6 | C12 | C13 | H8 | 130.8° | 175.0° |
| H7 | C13 | O13 | H10 | 59.6° | 60.1° |
| H8 | C13 | O13 | H10 | 59.7° | 59.9° |
| H12 | C7 | C1 | H14 | 88.2° | 65.0° |
| H13 | C7 | C1 | H14 | 154.2° | 175.0° |
| H14 | C1 | C2 | H15 | 46.7° | 57.6° |
| H15 | C2 | O2 | H16 | 64.3° | 59.9° |
| H15 | C2 | C3 | H17 | 175.2° | 63.1° |
| H17 | C3 | O3 | H18 | 62.4° | 59.8° |
| H17 | C3 | C4 | H19 | 49.0° | 56.9° |
| H19 | C4 | O4 | H20 | 58.9° | 59.9° |
| H19 | C4 | C5 | H21 | 52.3° | 57.7° |
| H21 | C5 | C6 | H22 | 63.2° | 69.3° |
| H21 | C5 | C6 | H23 | 176.8° | 50.8° |
| H21 | C5 | C6 | H24 | 56.8° | 170.8° |
| H22 | C6 | H23 | H24 | 120.0° | 120.0° |
