A1B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C7 | sing | 1.43Å | 1.39Å | |
| C6 | O5 | sing | 1.44Å | 1.41Å | |
| C6 | C7 | sing | 1.55Å | 1.46Å | |
| O5 | C4 | sing | 1.46Å | 1.41Å | |
| C7 | C8 | sing | 1.55Å | 1.44Å | |
| C11 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C8 | sing | 1.55Å | 1.45Å | |
| C4 | O3 | sing | 1.45Å | 1.37Å | |
| C8 | O1 | sing | 1.44Å | 1.42Å | |
| O3 | B | sing | 1.38Å | 1.43Å | |
| O1 | B | sing | 1.38Å | 1.45Å | |
| B | O9 | sing | 1.37Å | 1.44Å | |
| B | O10 | sing | 1.37Å | 1.45Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| O12 | H3 | sing | 0.97Å | 0.95Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | 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) |
| O12 | C7 | C6 | 107.4° | 111.0° |
| O12 | C7 | C8 | 110.8° | 110.9° |
| O12 | C7 | H2 | 111.7° | 110.7° |
| C7 | O12 | H3 | 109.5° | 114.0° |
| O5 | C6 | C7 | 106.1° | 103.5° |
| C6 | O5 | C4 | 108.4° | 107.3° |
| O5 | C6 | H4 | 110.3° | 110.6° |
| O5 | C6 | H5 | 110.3° | 110.6° |
| C6 | C7 | C8 | 105.1° | 102.2° |
| C6 | C7 | H2 | 110.6° | 110.9° |
| C7 | C6 | H4 | 110.3° | 110.3° |
| C7 | C6 | H5 | 110.3° | 111.0° |
| O5 | C4 | C11 | 108.8° | 112.4° |
| O5 | C4 | C8 | 107.7° | 106.0° |
| O5 | C4 | O3 | 110.6° | 108.4° |
| C7 | C8 | C4 | 106.1° | 104.7° |
| C7 | C8 | O1 | 112.4° | 108.9° |
| C7 | C8 | H1 | 110.3° | 113.0° |
| C8 | C7 | H2 | 111.0° | 110.9° |
| C11 | C4 | C8 | 110.5° | 113.4° |
| C11 | C4 | O3 | 111.8° | 112.9° |
| C4 | C11 | H6 | 109.5° | 109.4° |
| C4 | C11 | H7 | 109.5° | 109.5° |
| C4 | C11 | H8 | 109.5° | 109.5° |
| C8 | C4 | O3 | 107.3° | 103.0° |
| C4 | C8 | O1 | 107.3° | 103.2° |
| C4 | C8 | H1 | 110.0° | 113.3° |
| C4 | O3 | B | 110.3° | 105.3° |
| C8 | O1 | B | 107.0° | 104.8° |
| O1 | C8 | H1 | 110.5° | 113.1° |
| O3 | B | O1 | 106.0° | 106.2° |
| O3 | B | O9 | 112.5° | 110.0° |
| O3 | B | O10 | 111.1° | 110.2° |
| O1 | B | O9 | 110.0° | 110.0° |
| O1 | B | O10 | 112.6° | 110.0° |
| O9 | B | O10 | 104.7° | 110.3° |
| B | O9 | H10 | 109.5° | 114.0° |
| B | O10 | H9 | 109.5° | 114.0° |
| H4 | C6 | H5 | 109.5° | 110.6° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H8 | 109.4° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C7 | C6 | O5 | 91.8° | 155.7° |
| O12 | C7 | C6 | C8 | 118.0° | 118.2° |
| O12 | C7 | C6 | H2 | 122.1° | 123.5° |
| O12 | C7 | C8 | H2 | 124.7° | 123.4° |
| O12 | C7 | C8 | C4 | 92.7° | 139.6° |
| O12 | C7 | C8 | O1 | 150.3° | 110.6° |
| O12 | C7 | C8 | H1 | 26.4° | 15.9° |
| O12 | C7 | C6 | H4 | 27.6° | 85.9° |
| O12 | C7 | C6 | H5 | 148.7° | 37.1° |
| O5 | C6 | C7 | H4 | 119.5° | 118.4° |
| O5 | C6 | C7 | H5 | 119.4° | 118.6° |
| O5 | C6 | C7 | C8 | 26.2° | 37.5° |
| C6 | O5 | C4 | C11 | 124.8° | 97.9° |
| C6 | O5 | C4 | C8 | 4.9° | 26.6° |
| C6 | O5 | C4 | O3 | 112.1° | 136.5° |
| O5 | C6 | C7 | H2 | 146.1° | 80.7° |
| O5 | C6 | H4 | H5 | 121.6° | 122.9° |
| C7 | C6 | O5 | C4 | 19.3° | 40.5° |
| C6 | C7 | C8 | H2 | 119.6° | 118.2° |
| C6 | C7 | C8 | C4 | 22.9° | 21.2° |
| C6 | C7 | C8 | O1 | 94.1° | 131.0° |
| C6 | C7 | C8 | H1 | 142.1° | 102.5° |
| C6 | C7 | O12 | H3 | 180.0° | 67.2° |
| C7 | C6 | H4 | H5 | 121.6° | 123.2° |
| O5 | C4 | C8 | C7 | 11.6° | 1.8° |
| O5 | C4 | C11 | C8 | 118.1° | 120.2° |
| O5 | C4 | C11 | O3 | 122.4° | 123.1° |
| O5 | C4 | C8 | O3 | 119.1° | 113.8° |
| O5 | C4 | C8 | O1 | 108.7° | 112.1° |
| O5 | C4 | O3 | B | 115.3° | 134.7° |
| O5 | C4 | C8 | H1 | 131.0° | 125.3° |
| C4 | O5 | C6 | H4 | 138.7° | 158.7° |
| C4 | O5 | C6 | H5 | 100.2° | 78.4° |
| O5 | C4 | C11 | H6 | 180.0° | 59.0° |
| O5 | C4 | C11 | H7 | 60.0° | 178.9° |
| O5 | C4 | C11 | H8 | 60.0° | 61.0° |
| C7 | C8 | C4 | C11 | 107.1° | 122.0° |
| C7 | C8 | C4 | O1 | 120.4° | 113.9° |
| C7 | C8 | C4 | H1 | 119.3° | 123.5° |
| C7 | C8 | C4 | O3 | 130.7° | 115.6° |
| C7 | C8 | O1 | H1 | 123.8° | 126.4° |
| C7 | C8 | O1 | B | 130.8° | 136.3° |
| C8 | C7 | O12 | H3 | 65.8° | 180.0° |
| C8 | C7 | C6 | H4 | 145.6° | 155.8° |
| C8 | C7 | C6 | H5 | 93.3° | 81.2° |
| C11 | C4 | C8 | O3 | 122.1° | 122.4° |
| C11 | C4 | C8 | O1 | 132.5° | 124.1° |
| C11 | C4 | O3 | B | 123.3° | 100.0° |
| C11 | C4 | C8 | H1 | 12.2° | 1.5° |
| C4 | C11 | H6 | H7 | 120.0° | 120.0° |
| C4 | C11 | H6 | H8 | 120.0° | 120.0° |
| C4 | C11 | H7 | H8 | 120.0° | 120.0° |
| C4 | C8 | O1 | H1 | 120.0° | 122.8° |
| C8 | C4 | O3 | B | 1.9° | 22.7° |
| C4 | C8 | O1 | B | 14.6° | 25.5° |
| C4 | C8 | C7 | H2 | 142.6° | 97.0° |
| C8 | C4 | C11 | H6 | 61.9° | 61.3° |
| C8 | C4 | C11 | H7 | 178.1° | 58.7° |
| C8 | C4 | C11 | H8 | 58.1° | 178.8° |
| O3 | C4 | C8 | O1 | 10.3° | 1.7° |
| C4 | O3 | B | O1 | 7.0° | 41.0° |
| C4 | O3 | B | O9 | 127.3° | 160.0° |
| C4 | O3 | B | O10 | 115.6° | 78.2° |
| O3 | C4 | C8 | H1 | 110.0° | 120.9° |
| O3 | C4 | C11 | H6 | 57.6° | 178.0° |
| O3 | C4 | C11 | H7 | 62.4° | 58.0° |
| O3 | C4 | C11 | H8 | 177.6° | 62.1° |
| C8 | O1 | B | O3 | 13.3° | 42.1° |
| C8 | O1 | B | O9 | 135.2° | 161.1° |
| C8 | O1 | B | O10 | 108.4° | 77.2° |
| O1 | C8 | C7 | H2 | 25.6° | 12.8° |
| O3 | B | O1 | O9 | 121.9° | 119.1° |
| O3 | B | O1 | O10 | 121.7° | 119.3° |
| O3 | B | O9 | O10 | 120.8° | 121.7° |
| O3 | B | O10 | H9 | 180.0° | 178.4° |
| O3 | B | O9 | H10 | 180.0° | 178.2° |
| O1 | B | O9 | O10 | 121.3° | 121.5° |
| B | O1 | C8 | H1 | 105.4° | 97.3° |
| O1 | B | O10 | H9 | 61.3° | 61.5° |
| O1 | B | O9 | H10 | 62.1° | 61.5° |
| O9 | B | O10 | H9 | 58.3° | 60.0° |
| O10 | B | O9 | H10 | 59.2° | 60.0° |
| H1 | C8 | C7 | H2 | 98.3° | 139.3° |
| H2 | C7 | O12 | H3 | 58.6° | 56.4° |
| H2 | C7 | C6 | H4 | 94.5° | 37.6° |
| H2 | C7 | C6 | H5 | 26.6° | 160.6° |
| H6 | C11 | H7 | H8 | 119.9° | 120.0° |
