BQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O6 | sing | 1.43Å | 1.39Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.37Å | |
| O3 | C3 | sing | 1.43Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.49Å | |
| O5 | C1 | sing | 1.43Å | 1.41Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C07 | sing | 1.36Å | 1.46Å | |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.40Å | |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C5 | 110.6° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.1° |
| O6 | C6 | H61 | 109.2° | 109.4° |
| O6 | C6 | H62 | 109.2° | 109.5° |
| C6 | C5 | C4 | 113.7° | 109.5° |
| C6 | C5 | O5 | 108.6° | 109.5° |
| C5 | C6 | H61 | 109.2° | 109.4° |
| C5 | C6 | H62 | 109.2° | 109.4° |
| C6 | C5 | H5 | 107.5° | 109.5° |
| C5 | C4 | O4 | 112.0° | 109.5° |
| C5 | C4 | C3 | 108.7° | 109.2° |
| C4 | C5 | O5 | 109.2° | 109.4° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| O4 | C4 | C3 | 107.7° | 109.6° |
| O4 | C4 | H4 | 110.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | O3 | 112.9° | 109.6° |
| C4 | C3 | C2 | 108.8° | 109.0° |
| C4 | C3 | H3 | 108.2° | 109.6° |
| C3 | C4 | H4 | 109.1° | 109.6° |
| C5 | O5 | C1 | 111.2° | 114.1° |
| O5 | C5 | H5 | 109.9° | 109.5° |
| O3 | C3 | C2 | 109.3° | 109.5° |
| O3 | C3 | H3 | 109.1° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C3 | C2 | C1 | 108.8° | 109.1° |
| C3 | C2 | O2 | 108.1° | 109.5° |
| C3 | C2 | H2 | 109.7° | 109.6° |
| C2 | C3 | H3 | 108.5° | 109.6° |
| O5 | C1 | C2 | 111.3° | 109.5° |
| O5 | C1 | O1 | 108.3° | 109.5° |
| O5 | C1 | H1 | 110.8° | 109.5° |
| C1 | C2 | O2 | 110.0° | 109.5° |
| C2 | C1 | O1 | 106.6° | 109.5° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C2 | C1 | H1 | 109.2° | 109.5° |
| O2 | C2 | H2 | 111.0° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C1 | O1 | C07 | 115.5° | 117.0° |
| O1 | C1 | H1 | 110.6° | 109.4° |
| C09 | C08 | C07 | 119.4° | 120.0° |
| C08 | C09 | C10 | 120.2° | 120.1° |
| C09 | C08 | H081 | 120.3° | 120.0° |
| C08 | C09 | H091 | 119.9° | 119.9° |
| C08 | C07 | O1 | 124.3° | 120.0° |
| C08 | C07 | C12 | 120.0° | 119.9° |
| C07 | C08 | H081 | 120.3° | 120.0° |
| O1 | C07 | C12 | 115.7° | 120.1° |
| C09 | C10 | C11 | 120.3° | 120.2° |
| C09 | C10 | H101 | 119.8° | 119.9° |
| C10 | C09 | H091 | 119.9° | 120.0° |
| C07 | C12 | C11 | 120.8° | 119.8° |
| C07 | C12 | O13 | 117.7° | 120.1° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | H101 | 119.9° | 119.9° |
| C10 | C11 | H111 | 120.4° | 120.0° |
| C11 | C12 | O13 | 121.5° | 120.1° |
| C12 | C11 | H111 | 120.3° | 120.0° |
| C12 | O13 | C14 | 116.7° | 117.0° |
| O13 | C14 | H141 | 109.5° | 109.5° |
| O13 | C14 | H142 | 109.5° | 109.5° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 120.2° | 120.0° |
| O6 | C6 | C5 | H62 | 120.2° | 120.0° |
| O6 | C6 | C5 | C4 | 73.1° | 175.1° |
| O6 | C6 | C5 | O5 | 48.7° | 65.0° |
| O6 | C6 | H61 | H62 | 119.5° | 120.0° |
| O6 | C6 | C5 | H5 | 167.6° | 55.0° |
| C6 | C5 | C4 | O5 | 121.5° | 120.0° |
| C6 | C5 | C4 | H5 | 119.1° | 120.0° |
| C6 | C5 | C4 | O4 | 63.4° | 57.7° |
| C6 | C5 | C4 | C3 | 177.7° | 177.6° |
| C6 | C5 | O5 | H5 | 117.4° | 120.0° |
| C6 | C5 | O5 | C1 | 171.6° | 178.9° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| C5 | C6 | H61 | H62 | 119.5° | 120.0° |
| C6 | C5 | C4 | H4 | 58.9° | 62.4° |
| C5 | C4 | O4 | C3 | 119.5° | 119.7° |
| C5 | C4 | O4 | H4 | 121.5° | 120.1° |
| C5 | C4 | C3 | H4 | 118.6° | 119.9° |
| C4 | C5 | O5 | H5 | 118.1° | 120.0° |
| C5 | C4 | C3 | O3 | 178.1° | 176.9° |
| C5 | C4 | C3 | C2 | 56.6° | 57.0° |
| C4 | C5 | O5 | C1 | 63.9° | 61.1° |
| C5 | C4 | C3 | H3 | 61.1° | 62.9° |
| C4 | C5 | C6 | H61 | 47.0° | 65.0° |
| C4 | C5 | C6 | H62 | 166.7° | 55.1° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.9° |
| O4 | C4 | C3 | H4 | 119.8° | 120.2° |
| O4 | C4 | C5 | O5 | 58.1° | 62.3° |
| O4 | C4 | C3 | O3 | 56.5° | 57.0° |
| O4 | C4 | C3 | C2 | 65.0° | 62.9° |
| O4 | C4 | C3 | H3 | 177.3° | 177.2° |
| O4 | C4 | C5 | H5 | 177.5° | 177.7° |
| C3 | C4 | C5 | O5 | 60.8° | 57.6° |
| C4 | C3 | O3 | C2 | 121.2° | 119.6° |
| C4 | C3 | O3 | H3 | 120.4° | 120.3° |
| C4 | C3 | C2 | H3 | 117.5° | 120.0° |
| C4 | C3 | C2 | C1 | 54.8° | 57.0° |
| C4 | C3 | C2 | O2 | 174.1° | 176.9° |
| C4 | C3 | C2 | H2 | 64.8° | 62.9° |
| C3 | C4 | C5 | H5 | 58.6° | 62.4° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C3 | C4 | O4 | HO4 | 60.5° | 60.4° |
| C5 | O5 | C1 | C2 | 63.1° | 61.1° |
| C5 | O5 | C1 | O1 | 179.9° | 178.9° |
| O5 | C5 | C6 | H61 | 168.9° | 55.0° |
| O5 | C5 | C6 | H62 | 71.5° | 175.0° |
| C5 | O5 | C1 | H1 | 58.6° | 58.9° |
| O5 | C5 | C4 | H4 | 179.6° | 177.6° |
| O3 | C3 | C2 | H3 | 118.8° | 120.1° |
| O3 | C3 | C2 | C1 | 178.4° | 176.9° |
| O3 | C3 | C2 | O2 | 62.2° | 63.2° |
| O3 | C3 | C2 | H2 | 58.9° | 57.0° |
| O3 | C3 | C4 | H4 | 63.4° | 63.2° |
| C3 | C2 | C1 | O5 | 57.5° | 57.6° |
| C3 | C2 | C1 | O2 | 118.2° | 119.9° |
| C3 | C2 | C1 | H2 | 119.8° | 120.0° |
| C3 | C2 | O2 | H2 | 120.3° | 120.2° |
| C3 | C2 | C1 | O1 | 175.4° | 177.6° |
| C3 | C2 | C1 | H1 | 65.1° | 62.4° |
| C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
| C2 | C3 | O3 | HO3 | 58.8° | 60.0° |
| C2 | C3 | C4 | H4 | 175.2° | 176.9° |
| O5 | C1 | C2 | O1 | 117.9° | 120.0° |
| O5 | C1 | C2 | H1 | 122.6° | 120.0° |
| O5 | C1 | C2 | O2 | 175.7° | 177.5° |
| O5 | C1 | O1 | H1 | 121.6° | 120.0° |
| O5 | C1 | O1 | C07 | 71.0° | 65.0° |
| O5 | C1 | C2 | H2 | 62.2° | 62.4° |
| C1 | O5 | C5 | H5 | 54.2° | 58.9° |
| C1 | C2 | O2 | H2 | 121.0° | 120.1° |
| C2 | C1 | O1 | H1 | 118.6° | 120.0° |
| C2 | C1 | O1 | C07 | 169.2° | 175.0° |
| C1 | C2 | C3 | H3 | 62.8° | 63.0° |
| C1 | C2 | O2 | HO2 | 61.4° | 60.0° |
| O2 | C2 | C1 | O1 | 66.4° | 62.5° |
| O2 | C2 | C3 | H3 | 56.6° | 57.0° |
| O2 | C2 | C1 | H1 | 53.1° | 57.5° |
| C1 | O1 | C07 | C08 | 11.3° | 0.5° |
| C1 | O1 | C07 | C12 | 167.4° | 180.0° |
| O1 | C1 | C2 | H2 | 55.6° | 57.6° |
| C09 | C08 | C07 | H081 | 180.0° | 179.5° |
| C09 | C08 | C07 | O1 | 179.8° | 179.8° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C09 | C08 | C07 | C12 | 1.0° | 0.7° |
| C08 | C09 | C10 | C11 | 0.2° | 0.1° |
| C08 | C09 | C10 | H101 | 179.8° | 179.7° |
| C08 | C07 | O1 | C12 | 178.8° | 179.5° |
| C07 | C08 | C09 | C10 | 0.3° | 0.5° |
| C08 | C07 | C12 | C11 | 1.4° | 0.5° |
| C08 | C07 | C12 | O13 | 179.4° | 180.0° |
| C07 | C08 | C09 | H091 | 179.7° | 179.5° |
| O1 | C07 | C12 | C11 | 179.8° | 180.0° |
| O1 | C07 | C12 | O13 | 0.6° | 0.5° |
| C07 | O1 | C1 | H1 | 50.6° | 55.0° |
| O1 | C07 | C08 | H081 | 0.3° | 0.3° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C10 | C11 | H111 | 179.9° | 179.7° |
| C07 | C12 | C11 | C10 | 0.9° | 0.0° |
| C07 | C12 | C11 | O13 | 179.2° | 179.5° |
| C07 | C12 | O13 | C14 | 145.9° | 180.0° |
| C12 | C07 | C08 | H081 | 179.0° | 179.8° |
| C07 | C12 | C11 | H111 | 179.1° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | O13 | 179.9° | 179.5° |
| C11 | C10 | C09 | H091 | 179.8° | 180.0° |
| C11 | C12 | O13 | C14 | 34.9° | 0.5° |
| C12 | C11 | C10 | H101 | 179.9° | 180.0° |
| O13 | C12 | C11 | H111 | 0.1° | 0.5° |
| C12 | O13 | C14 | H141 | 180.0° | 60.0° |
| C12 | O13 | C14 | H142 | 60.0° | 60.0° |
| C12 | O13 | C14 | H143 | 60.0° | 180.0° |
| O13 | C14 | H141 | H142 | 120.0° | 120.0° |
| O13 | C14 | H141 | H143 | 120.0° | 120.0° |
| O13 | C14 | H142 | H143 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 0.2° | 0.3° |
| H101 | C10 | C11 | H111 | 0.1° | 0.0° |
| H2 | C2 | C3 | H3 | 177.7° | 177.1° |
| H2 | C2 | C1 | H1 | 175.1° | 177.6° |
| H2 | C2 | O2 | HO2 | 59.7° | 60.1° |
| H3 | C3 | O3 | HO3 | 59.7° | 60.1° |
| H3 | C3 | C4 | H4 | 57.5° | 57.0° |
| HO6 | O6 | C6 | H61 | 59.9° | 60.0° |
| HO6 | O6 | C6 | H62 | 59.8° | 60.0° |
| H61 | C6 | C5 | H5 | 72.2° | 175.0° |
| H62 | C6 | C5 | H5 | 47.5° | 65.0° |
| H5 | C5 | C4 | H4 | 60.1° | 57.6° |
| H081 | C08 | C09 | H091 | 0.3° | 0.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H4 | C4 | O4 | HO4 | 58.5° | 59.8° |
