BO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.45Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | C1 | sing | 1.53Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.52Å | 1.48Å | |
| C1 | O1 | sing | 1.44Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| C2 | O1 | sing | 1.42Å | 1.46Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| O4 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | O6 | 111.1° | 109.4° |
| C6 | C5 | C7 | 106.9° | 109.8° |
| C6 | C5 | C4 | 113.2° | 109.6° |
| C6 | C5 | H3 | 107.4° | 109.6° |
| C5 | C6 | H4 | 109.1° | 109.5° |
| C5 | C6 | H5 | 109.1° | 109.5° |
| O6 | C6 | H4 | 109.0° | 109.5° |
| O6 | C6 | H5 | 109.0° | 109.5° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| C5 | C7 | C1 | 116.9° | 110.2° |
| C7 | C5 | C4 | 113.7° | 108.6° |
| C7 | C5 | H3 | 107.7° | 109.6° |
| C5 | C7 | H11 | 107.6° | 109.3° |
| C5 | C7 | H12 | 107.6° | 109.4° |
| C7 | C1 | C2 | 121.6° | 120.6° |
| C7 | C1 | O1 | 111.7° | 115.9° |
| C7 | C1 | H10 | 116.6° | 115.5° |
| C1 | C7 | H11 | 107.6° | 109.4° |
| C1 | C7 | H12 | 107.6° | 109.3° |
| C5 | C4 | O4 | 110.1° | 109.6° |
| C5 | C4 | C3 | 110.5° | 108.6° |
| C5 | C4 | H2 | 109.5° | 109.8° |
| C4 | C5 | H3 | 107.6° | 109.6° |
| C2 | C1 | O1 | 59.9° | 57.4° |
| C1 | C2 | C3 | 118.6° | 119.9° |
| C1 | C2 | O1 | 58.7° | 58.3° |
| C1 | C2 | H9 | 118.1° | 115.8° |
| C2 | C1 | H10 | 116.6° | 117.5° |
| C1 | O1 | C2 | 61.3° | 64.3° |
| O1 | C1 | H10 | 117.4° | 117.5° |
| O4 | C4 | C3 | 106.3° | 109.6° |
| C4 | O4 | H1 | 109.5° | 114.0° |
| O4 | C4 | H2 | 110.8° | 109.6° |
| C4 | C3 | C2 | 112.1° | 110.6° |
| C4 | C3 | O3 | 109.3° | 109.3° |
| C3 | C4 | H2 | 109.6° | 109.6° |
| C4 | C3 | H7 | 109.0° | 109.3° |
| C3 | C2 | O1 | 112.6° | 120.1° |
| C2 | C3 | O3 | 107.4° | 109.3° |
| C2 | C3 | H7 | 109.0° | 109.2° |
| C3 | C2 | H9 | 117.1° | 114.9° |
| O1 | C2 | H9 | 118.5° | 116.3° |
| O3 | C3 | H7 | 110.1° | 109.2° |
| C3 | O3 | H8 | 109.5° | 114.0° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H11 | C7 | H12 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | O6 | H4 | 120.3° | 120.0° |
| C5 | C6 | O6 | H5 | 120.3° | 120.0° |
| C6 | C5 | C7 | C4 | 125.7° | 119.8° |
| C6 | C5 | C7 | H3 | 115.2° | 120.5° |
| C6 | C5 | C7 | C1 | 155.1° | 174.3° |
| C6 | C5 | C4 | H3 | 118.5° | 120.3° |
| C6 | C5 | C4 | O4 | 64.3° | 46.1° |
| C6 | C5 | C4 | C3 | 178.6° | 165.8° |
| C6 | C5 | C4 | H2 | 57.7° | 74.4° |
| C5 | C6 | H4 | H5 | 119.3° | 120.1° |
| C5 | C6 | O6 | H6 | 180.0° | 180.0° |
| C6 | C5 | C7 | H11 | 83.8° | 65.4° |
| C6 | C5 | C7 | H12 | 34.0° | 54.1° |
| O6 | C6 | C5 | C7 | 62.6° | 65.8° |
| O6 | C6 | C5 | C4 | 63.4° | 175.0° |
| O6 | C6 | C5 | H3 | 177.9° | 54.7° |
| O6 | C6 | H4 | H5 | 119.2° | 120.0° |
| C5 | C7 | C1 | H11 | 121.1° | 120.2° |
| C5 | C7 | C1 | H12 | 121.1° | 120.2° |
| C7 | C5 | C4 | H3 | 119.2° | 119.7° |
| C5 | C7 | C1 | C2 | 2.2° | 21.9° |
| C5 | C7 | C1 | O1 | 69.4° | 87.8° |
| C7 | C5 | C4 | O4 | 173.4° | 166.0° |
| C7 | C5 | C4 | C3 | 56.3° | 74.3° |
| C7 | C5 | C4 | H2 | 64.5° | 45.5° |
| C7 | C5 | C6 | H4 | 57.7° | 174.2° |
| C7 | C5 | C6 | H5 | 177.2° | 54.2° |
| C5 | C7 | C1 | H10 | 151.7° | 129.1° |
| C5 | C7 | H11 | H12 | 116.6° | 119.7° |
| C1 | C7 | C5 | C4 | 29.4° | 54.6° |
| C7 | C1 | C2 | O1 | 98.4° | 102.9° |
| C7 | C1 | C2 | H10 | 153.9° | 150.5° |
| C7 | C1 | O1 | H10 | 138.6° | 142.4° |
| C7 | C1 | C2 | C3 | 2.1° | 6.0° |
| C1 | C7 | C5 | H3 | 89.7° | 65.2° |
| C7 | C1 | C2 | H9 | 153.6° | 150.8° |
| C1 | C7 | H11 | H12 | 116.6° | 119.6° |
| C5 | C4 | O4 | C3 | 119.7° | 119.1° |
| C5 | C4 | O4 | H2 | 121.3° | 120.6° |
| C5 | C4 | C3 | H2 | 120.8° | 119.9° |
| C5 | C4 | C3 | C2 | 55.2° | 55.0° |
| C5 | C4 | C3 | O3 | 174.1° | 175.3° |
| C5 | C4 | O4 | H1 | 180.0° | 179.1° |
| C4 | C5 | C6 | H4 | 176.3° | 55.0° |
| C4 | C5 | C6 | H5 | 56.8° | 65.0° |
| C5 | C4 | C3 | H7 | 65.5° | 65.2° |
| C4 | C5 | C7 | H11 | 150.5° | 174.8° |
| C4 | C5 | C7 | H12 | 91.7° | 65.6° |
| C2 | C1 | O1 | H10 | 106.5° | 106.5° |
| C1 | C2 | C3 | C4 | 28.9° | 22.2° |
| C1 | C2 | C3 | O1 | 65.6° | 68.5° |
| C1 | C2 | C3 | H9 | 151.8° | 145.1° |
| C1 | C2 | O1 | H9 | 107.3° | 105.4° |
| C1 | C2 | C3 | O3 | 149.0° | 142.5° |
| C1 | C2 | C3 | H7 | 91.8° | 98.0° |
| C2 | C1 | C7 | H11 | 123.3° | 142.2° |
| C2 | C1 | C7 | H12 | 118.9° | 98.3° |
| O1 | C1 | C7 | H11 | 169.5° | 152.0° |
| O1 | C1 | C7 | H12 | 51.7° | 32.4° |
| O4 | C4 | C3 | H2 | 119.8° | 120.4° |
| O4 | C4 | C3 | C2 | 174.6° | 174.8° |
| O4 | C4 | C3 | O3 | 66.5° | 65.0° |
| O4 | C4 | C5 | H3 | 54.2° | 74.3° |
| O4 | C4 | C3 | H7 | 53.9° | 54.5° |
| C4 | C3 | C2 | O3 | 120.0° | 120.3° |
| C4 | C3 | C2 | H7 | 120.8° | 120.3° |
| C4 | C3 | C2 | O1 | 36.6° | 46.2° |
| C4 | C3 | O3 | H7 | 119.7° | 119.5° |
| C3 | C4 | O4 | H1 | 60.3° | 60.0° |
| C3 | C4 | C5 | H3 | 62.9° | 45.5° |
| C4 | C3 | O3 | H8 | 180.0° | 60.0° |
| C4 | C3 | C2 | H9 | 179.2° | 167.4° |
| C3 | C2 | O1 | H9 | 142.0° | 145.9° |
| C2 | C3 | O3 | H7 | 118.5° | 119.4° |
| C2 | C3 | C4 | H2 | 65.6° | 64.9° |
| C2 | C3 | O3 | H8 | 58.2° | 178.9° |
| C3 | C2 | C1 | H10 | 151.8° | 144.5° |
| O1 | C2 | C3 | O3 | 83.4° | 74.0° |
| O1 | C2 | C3 | H7 | 157.4° | 166.5° |
| O3 | C3 | C4 | H2 | 53.3° | 55.4° |
| O3 | C3 | C2 | H9 | 59.2° | 72.3° |
| H1 | O4 | C4 | H2 | 58.7° | 60.3° |
| H2 | C4 | C5 | H3 | 176.3° | 165.3° |
| H2 | C4 | C3 | H7 | 173.7° | 174.9° |
| H3 | C5 | C6 | H4 | 57.7° | 65.3° |
| H3 | C5 | C6 | H5 | 61.8° | 174.7° |
| H3 | C5 | C7 | H11 | 31.3° | 55.1° |
| H3 | C5 | C7 | H12 | 149.2° | 174.6° |
| H4 | C6 | O6 | H6 | 59.7° | 60.0° |
| H5 | C6 | O6 | H6 | 59.7° | 60.0° |
| H7 | C3 | O3 | H8 | 60.3° | 59.5° |
| H7 | C3 | C2 | H9 | 60.0° | 47.1° |
| H9 | C2 | C1 | H10 | 0.3° | 0.3° |
| H10 | C1 | C7 | H11 | 30.6° | 8.9° |
| H10 | C1 | C7 | H12 | 87.2° | 110.7° |
