A2B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O5 | sing | 1.44Å | 1.43Å | |
| C6 | C7 | sing | 1.55Å | 1.45Å | |
| O12 | C7 | sing | 1.43Å | 1.39Å | |
| O5 | C4 | sing | 1.45Å | 1.41Å | |
| C7 | C8 | sing | 1.55Å | 1.46Å | |
| O13 | C11 | sing | 1.43Å | 1.38Å | |
| C11 | C4 | sing | 1.53Å | 1.48Å | |
| C4 | C8 | sing | 1.55Å | 1.43Å | |
| C4 | O3 | sing | 1.44Å | 1.40Å | |
| C8 | O1 | sing | 1.44Å | 1.38Å | |
| O3 | B | sing | 1.38Å | 1.46Å | |
| O1 | B | sing | 1.38Å | 1.41Å | |
| B | O10 | sing | 1.37Å | 1.45Å | |
| B | O9 | sing | 1.37Å | 1.45Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| O12 | H4 | sing | 0.97Å | 0.95Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| O10 | H9 | sing | 0.97Å | 0.95Å | |
| O9 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C6 | C7 | 106.8° | 103.4° |
| C6 | O5 | C4 | 109.0° | 107.4° |
| O5 | C6 | H5 | 110.1° | 110.6° |
| O5 | C6 | H6 | 110.1° | 110.6° |
| C6 | C7 | O12 | 107.3° | 111.0° |
| C6 | C7 | C8 | 106.9° | 102.3° |
| C6 | C7 | H3 | 111.5° | 110.8° |
| C7 | C6 | H5 | 110.1° | 110.4° |
| C7 | C6 | H6 | 110.1° | 110.8° |
| O12 | C7 | C8 | 106.9° | 110.8° |
| O12 | C7 | H3 | 112.5° | 110.8° |
| C7 | O12 | H4 | 109.5° | 114.0° |
| O5 | C4 | C11 | 109.5° | 112.0° |
| O5 | C4 | C8 | 108.2° | 106.1° |
| O5 | C4 | O3 | 110.0° | 109.1° |
| C7 | C8 | C4 | 105.7° | 104.7° |
| C7 | C8 | O1 | 112.0° | 108.3° |
| C7 | C8 | H2 | 109.5° | 113.2° |
| C8 | C7 | H3 | 111.3° | 110.8° |
| O13 | C11 | C4 | 113.9° | 109.5° |
| C11 | O13 | H1 | 109.5° | 114.0° |
| O13 | C11 | H7 | 108.3° | 109.5° |
| O13 | C11 | H8 | 108.3° | 109.5° |
| C11 | C4 | C8 | 110.7° | 113.1° |
| C11 | C4 | O3 | 110.6° | 112.9° |
| C4 | C11 | H7 | 108.4° | 109.5° |
| C4 | C11 | H8 | 108.4° | 109.4° |
| C8 | C4 | O3 | 107.8° | 103.1° |
| C4 | C8 | O1 | 108.8° | 103.1° |
| C4 | C8 | H2 | 110.0° | 113.4° |
| C4 | O3 | B | 105.2° | 105.0° |
| C8 | O1 | B | 106.4° | 105.1° |
| O1 | C8 | H2 | 110.8° | 113.3° |
| O3 | B | O1 | 109.0° | 106.3° |
| O3 | B | O10 | 111.5° | 109.9° |
| O3 | B | O9 | 108.7° | 110.2° |
| O1 | B | O10 | 105.8° | 110.0° |
| O1 | B | O9 | 113.5° | 110.1° |
| O10 | B | O9 | 108.4° | 110.2° |
| B | O10 | H9 | 109.5° | 113.9° |
| B | O9 | H10 | 109.5° | 114.0° |
| H5 | C6 | H6 | 109.5° | 110.7° |
| H7 | C11 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C6 | C7 | H5 | 119.6° | 118.4° |
| O5 | C6 | C7 | H6 | 119.6° | 118.5° |
| O5 | C6 | C7 | O12 | 102.4° | 81.1° |
| O5 | C6 | C7 | C8 | 12.0° | 37.2° |
| C6 | O5 | C4 | C11 | 110.5° | 150.4° |
| C6 | O5 | C4 | C8 | 10.2° | 26.6° |
| C6 | O5 | C4 | O3 | 127.8° | 83.8° |
| O5 | C6 | C7 | H3 | 133.9° | 155.4° |
| O5 | C6 | H5 | H6 | 121.2° | 123.0° |
| C6 | C7 | O12 | C8 | 114.4° | 113.0° |
| C6 | C7 | O12 | H3 | 123.1° | 123.6° |
| C7 | C6 | O5 | C4 | 1.3° | 40.4° |
| C6 | C7 | C8 | H3 | 122.1° | 118.2° |
| C6 | C7 | C8 | C4 | 18.0° | 21.0° |
| C6 | C7 | C8 | O1 | 100.2° | 88.5° |
| C6 | C7 | C8 | H2 | 136.4° | 145.0° |
| C6 | C7 | O12 | H4 | 180.0° | 67.0° |
| C7 | C6 | H5 | H6 | 121.2° | 123.2° |
| O12 | C7 | C8 | H3 | 123.3° | 123.4° |
| O12 | C7 | C8 | C4 | 96.7° | 97.4° |
| O12 | C7 | C8 | O1 | 145.1° | 153.1° |
| O12 | C7 | C8 | H2 | 21.8° | 26.6° |
| O12 | C7 | C6 | H5 | 17.2° | 160.6° |
| O12 | C7 | C6 | H6 | 138.0° | 37.5° |
| O5 | C4 | C8 | C7 | 17.4° | 2.0° |
| O5 | C4 | C11 | O13 | 60.5° | 61.0° |
| O5 | C4 | C11 | C8 | 119.2° | 119.8° |
| O5 | C4 | C11 | O3 | 121.4° | 123.6° |
| O5 | C4 | C8 | O3 | 118.9° | 114.6° |
| O5 | C4 | C8 | O1 | 103.0° | 115.2° |
| O5 | C4 | O3 | B | 110.0° | 137.0° |
| O5 | C4 | C8 | H2 | 135.5° | 121.9° |
| C4 | O5 | C6 | H5 | 120.9° | 77.9° |
| C4 | O5 | C6 | H6 | 118.3° | 159.1° |
| O5 | C4 | C11 | H7 | 178.9° | 179.0° |
| O5 | C4 | C11 | H8 | 60.2° | 59.0° |
| C7 | C8 | C4 | C11 | 102.6° | 125.1° |
| C7 | C8 | C4 | O1 | 120.4° | 113.2° |
| C7 | C8 | C4 | H2 | 118.1° | 123.9° |
| C7 | C8 | C4 | O3 | 136.3° | 112.6° |
| C7 | C8 | O1 | H2 | 122.6° | 126.4° |
| C7 | C8 | O1 | B | 133.6° | 134.1° |
| C8 | C7 | O12 | H4 | 65.6° | 180.0° |
| C8 | C7 | C6 | H5 | 131.6° | 81.2° |
| C8 | C7 | C6 | H6 | 107.6° | 155.8° |
| O13 | C11 | C4 | H7 | 120.6° | 120.1° |
| O13 | C11 | C4 | H8 | 120.6° | 120.0° |
| O13 | C11 | C4 | C8 | 179.7° | 179.2° |
| O13 | C11 | C4 | O3 | 60.9° | 62.6° |
| O13 | C11 | H7 | H8 | 118.0° | 120.0° |
| C11 | C4 | C8 | O3 | 121.1° | 122.3° |
| C11 | C4 | C8 | O1 | 137.0° | 121.7° |
| C11 | C4 | O3 | B | 129.0° | 97.8° |
| C4 | C11 | O13 | H1 | 180.0° | 180.0° |
| C11 | C4 | C8 | H2 | 15.5° | 1.2° |
| C4 | C11 | H7 | H8 | 118.0° | 119.9° |
| C4 | C8 | O1 | H2 | 121.0° | 123.0° |
| C8 | C4 | O3 | B | 7.8° | 24.6° |
| C4 | C8 | O1 | B | 17.2° | 23.6° |
| C4 | C8 | C7 | H3 | 140.1° | 139.1° |
| C8 | C4 | C11 | H7 | 59.7° | 59.2° |
| C8 | C4 | C11 | H8 | 59.0° | 60.8° |
| O3 | C4 | C8 | O1 | 16.0° | 0.6° |
| C4 | O3 | B | O1 | 2.6° | 41.7° |
| C4 | O3 | B | O10 | 119.0° | 160.8° |
| C4 | O3 | B | O9 | 121.6° | 77.5° |
| O3 | C4 | C8 | H2 | 105.6° | 123.5° |
| O3 | C4 | C11 | H7 | 59.8° | 57.4° |
| O3 | C4 | C11 | H8 | 178.5° | 177.4° |
| C8 | O1 | B | O3 | 12.3° | 41.3° |
| C8 | O1 | B | O10 | 132.4° | 160.3° |
| C8 | O1 | B | O9 | 108.9° | 78.1° |
| O1 | C8 | C7 | H3 | 21.8° | 29.7° |
| O3 | B | O1 | O10 | 120.0° | 119.0° |
| O3 | B | O1 | O9 | 121.3° | 119.3° |
| O3 | B | O10 | O9 | 119.6° | 121.7° |
| O3 | B | O10 | H9 | 180.0° | 178.3° |
| O3 | B | O9 | H10 | 180.0° | 178.4° |
| O1 | B | O10 | O9 | 122.1° | 121.6° |
| B | O1 | C8 | H2 | 103.8° | 99.5° |
| O1 | B | O10 | H9 | 61.7° | 61.5° |
| O1 | B | O9 | H10 | 58.6° | 61.4° |
| O10 | B | O9 | H10 | 58.6° | 60.1° |
| O9 | B | O10 | H9 | 60.4° | 60.0° |
| H1 | O13 | C11 | H7 | 59.3° | 60.0° |
| H1 | O13 | C11 | H8 | 59.3° | 60.1° |
| H2 | C8 | C7 | H3 | 101.5° | 96.8° |
| H3 | C7 | O12 | H4 | 56.9° | 56.5° |
| H3 | C7 | C6 | H5 | 106.5° | 37.0° |
| H3 | C7 | C6 | H6 | 14.3° | 86.1° |
