BHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.38Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C4 | sing | 1.36Å | 1.39Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | doub | 1.39Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.57Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C11 | sing | 1.51Å | 1.55Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H83 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 119.5° | 106.8° |
| O1 | C1 | C2 | 119.5° | 119.9° |
| O1 | C1 | C6 | 118.1° | 120.0° |
| C4 | O2 | HO2 | 118.8° | 106.8° |
| O2 | C4 | C3 | 118.8° | 120.0° |
| O2 | C4 | C5 | 119.4° | 120.0° |
| C2 | C1 | C6 | 122.4° | 120.0° |
| C1 | C2 | C3 | 113.9° | 120.0° |
| C1 | C2 | C7 | 124.6° | 120.0° |
| C1 | C6 | C5 | 123.4° | 120.0° |
| C1 | C6 | H6 | 117.0° | 120.0° |
| C3 | C2 | C7 | 121.5° | 120.0° |
| C2 | C3 | C4 | 124.0° | 120.0° |
| C2 | C3 | H3 | 118.5° | 120.0° |
| C2 | C7 | C8 | 110.6° | 109.5° |
| C2 | C7 | C9 | 110.8° | 109.5° |
| C2 | C7 | C10 | 113.6° | 109.5° |
| C4 | C3 | H3 | 117.5° | 120.0° |
| C3 | C4 | C5 | 121.9° | 120.0° |
| C4 | C5 | C6 | 114.4° | 120.0° |
| C4 | C5 | C11 | 123.4° | 120.0° |
| C6 | C5 | C11 | 122.2° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C5 | C11 | C12 | 111.6° | 109.5° |
| C5 | C11 | C13 | 112.5° | 109.5° |
| C5 | C11 | C14 | 109.3° | 109.5° |
| C8 | C7 | C9 | 109.2° | 109.5° |
| C8 | C7 | C10 | 106.6° | 109.5° |
| C7 | C8 | H81 | 110.6° | 109.4° |
| C7 | C8 | H82 | 111.8° | 109.5° |
| C7 | C8 | H83 | 111.8° | 109.5° |
| C9 | C7 | C10 | 105.9° | 109.5° |
| C7 | C9 | H91 | 110.8° | 109.5° |
| C7 | C9 | H92 | 111.7° | 109.5° |
| C7 | C9 | H93 | 111.7° | 109.4° |
| C7 | C10 | H101 | 113.6° | 109.4° |
| C7 | C10 | H102 | 110.7° | 109.5° |
| C7 | C10 | H103 | 110.7° | 109.4° |
| H81 | C8 | H82 | 111.7° | 109.5° |
| H81 | C8 | H83 | 111.8° | 109.5° |
| H82 | C8 | H83 | 98.6° | 109.5° |
| H91 | C9 | H92 | 111.7° | 109.5° |
| H91 | C9 | H93 | 111.7° | 109.5° |
| H92 | C9 | H93 | 98.7° | 109.5° |
| H101 | C10 | H102 | 110.7° | 109.5° |
| H101 | C10 | H103 | 110.7° | 109.5° |
| H102 | C10 | H103 | 99.6° | 109.5° |
| C12 | C11 | C13 | 107.1° | 109.5° |
| C12 | C11 | C14 | 110.6° | 109.5° |
| C11 | C12 | H121 | 111.6° | 109.5° |
| C11 | C12 | H122 | 111.4° | 109.4° |
| C11 | C12 | H123 | 111.4° | 109.5° |
| C13 | C11 | C14 | 105.7° | 109.5° |
| C11 | C13 | H131 | 112.5° | 109.5° |
| C11 | C13 | H132 | 111.1° | 109.5° |
| C11 | C13 | H133 | 111.1° | 109.5° |
| C11 | C14 | H141 | 109.3° | 109.5° |
| C11 | C14 | H142 | 112.3° | 109.5° |
| C11 | C14 | H143 | 112.3° | 109.5° |
| H121 | C12 | H122 | 111.4° | 109.5° |
| H121 | C12 | H123 | 111.5° | 109.5° |
| H122 | C12 | H123 | 98.9° | 109.5° |
| H131 | C13 | H132 | 111.1° | 109.4° |
| H131 | C13 | H133 | 111.1° | 109.5° |
| H132 | C13 | H133 | 99.3° | 109.4° |
| H141 | C14 | H142 | 112.3° | 109.4° |
| H141 | C14 | H143 | 112.2° | 109.5° |
| H142 | C14 | H143 | 98.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C6 | 179.6° | 180.0° |
| O1 | C1 | C2 | C3 | 179.8° | 180.0° |
| O1 | C1 | C2 | C7 | 0.2° | 0.0° |
| O1 | C1 | C6 | C5 | 179.8° | 180.0° |
| O1 | C1 | C6 | H6 | 0.2° | 0.0° |
| HO1 | O1 | C1 | C2 | 180.0° | 90.0° |
| HO1 | O1 | C1 | C6 | 0.4° | 90.0° |
| O2 | C4 | C3 | C2 | 179.9° | 180.0° |
| O2 | C4 | C3 | C5 | 179.9° | 179.5° |
| O2 | C4 | C3 | H3 | 0.1° | 0.3° |
| O2 | C4 | C5 | C6 | 179.9° | 180.0° |
| O2 | C4 | C5 | C11 | 0.3° | 0.3° |
| HO2 | O2 | C4 | C3 | 180.0° | 90.0° |
| HO2 | O2 | C4 | C5 | 0.1° | 90.5° |
| C1 | C2 | C3 | C7 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.2° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C1 | C2 | C7 | C8 | 60.0° | 180.0° |
| C1 | C2 | C7 | C9 | 61.2° | 60.0° |
| C1 | C2 | C7 | C10 | 179.7° | 60.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | C7 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C11 | 179.8° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C3 | C2 | C7 | C8 | 120.1° | 0.0° |
| C3 | C2 | C7 | C9 | 118.7° | 120.0° |
| C3 | C2 | C7 | C10 | 0.3° | 120.0° |
| C7 | C2 | C3 | C4 | 179.8° | 179.8° |
| C7 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C7 | C8 | C9 | 122.2° | 120.0° |
| C2 | C7 | C8 | C10 | 123.9° | 120.0° |
| C2 | C7 | C9 | C10 | 123.6° | 120.0° |
| C2 | C7 | C8 | H81 | 180.0° | 60.0° |
| C2 | C7 | C8 | H82 | 54.8° | 180.0° |
| C2 | C7 | C8 | H83 | 54.7° | 60.0° |
| C2 | C7 | C9 | H91 | 180.0° | 60.0° |
| C2 | C7 | C9 | H92 | 54.7° | 180.0° |
| C2 | C7 | C9 | H93 | 54.8° | 60.0° |
| C2 | C7 | C10 | H101 | 180.0° | 60.0° |
| C2 | C7 | C10 | H102 | 54.8° | 180.0° |
| C2 | C7 | C10 | H103 | 54.7° | 60.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.5° |
| C3 | C4 | C5 | C11 | 179.8° | 179.8° |
| H3 | C3 | C4 | C5 | 179.8° | 179.7° |
| C4 | C5 | C6 | C11 | 179.6° | 179.8° |
| C4 | C5 | C6 | H6 | 179.8° | 179.7° |
| C4 | C5 | C11 | C12 | 59.5° | 179.7° |
| C4 | C5 | C11 | C13 | 179.8° | 59.7° |
| C4 | C5 | C11 | C14 | 63.1° | 60.3° |
| C6 | C5 | C11 | C12 | 121.0° | 0.0° |
| C6 | C5 | C11 | C13 | 0.6° | 120.0° |
| C6 | C5 | C11 | C14 | 116.4° | 120.0° |
| C11 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C11 | C12 | C13 | 123.5° | 120.0° |
| C5 | C11 | C12 | C14 | 121.8° | 120.0° |
| C5 | C11 | C13 | C14 | 119.2° | 120.0° |
| C5 | C11 | C12 | H121 | 179.9° | 60.0° |
| C5 | C11 | C12 | H122 | 54.7° | 60.0° |
| C5 | C11 | C12 | H123 | 54.7° | 180.0° |
| C5 | C11 | C13 | H131 | 180.0° | 179.9° |
| C5 | C11 | C13 | H132 | 54.7° | 60.0° |
| C5 | C11 | C13 | H133 | 54.8° | 60.0° |
| C5 | C11 | C14 | H141 | 180.0° | 60.0° |
| C5 | C11 | C14 | H142 | 54.7° | 59.9° |
| C5 | C11 | C14 | H143 | 54.7° | 180.0° |
| C8 | C7 | C9 | C10 | 114.4° | 120.0° |
| C7 | C8 | H81 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H83 | 125.3° | 120.0° |
| C7 | C8 | H82 | H83 | 117.8° | 120.0° |
| C8 | C7 | C9 | H91 | 58.0° | 180.0° |
| C8 | C7 | C9 | H92 | 67.3° | 60.0° |
| C8 | C7 | C9 | H93 | 176.8° | 60.0° |
| C8 | C7 | C10 | H101 | 57.9° | 60.0° |
| C8 | C7 | C10 | H102 | 176.8° | 60.0° |
| C8 | C7 | C10 | H103 | 67.3° | 180.0° |
| C9 | C7 | C8 | H81 | 57.9° | 60.0° |
| C9 | C7 | C8 | H82 | 176.9° | 60.0° |
| C9 | C7 | C8 | H83 | 67.4° | 180.0° |
| C7 | C9 | H91 | H92 | 125.2° | 120.0° |
| C7 | C9 | H91 | H93 | 125.2° | 120.0° |
| C7 | C9 | H92 | H93 | 117.6° | 120.0° |
| C9 | C7 | C10 | H101 | 58.2° | 180.0° |
| C9 | C7 | C10 | H102 | 67.1° | 60.0° |
| C9 | C7 | C10 | H103 | 176.5° | 60.0° |
| C10 | C7 | C8 | H81 | 56.1° | 180.0° |
| C10 | C7 | C8 | H82 | 69.1° | 60.0° |
| C10 | C7 | C8 | H83 | 178.6° | 60.0° |
| C10 | C7 | C9 | H91 | 56.4° | 60.0° |
| C10 | C7 | C9 | H92 | 178.3° | 60.0° |
| C10 | C7 | C9 | H93 | 68.8° | 180.0° |
| C7 | C10 | H101 | H102 | 125.3° | 120.0° |
| C7 | C10 | H101 | H103 | 125.3° | 120.0° |
| C7 | C10 | H102 | H103 | 116.6° | 120.0° |
| H81 | C8 | H82 | H83 | 117.7° | 120.0° |
| H91 | C9 | H92 | H93 | 117.7° | 120.0° |
| H101 | C10 | H102 | H103 | 116.5° | 120.1° |
| C12 | C11 | C13 | C14 | 117.9° | 120.0° |
| C11 | C12 | H121 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H123 | 125.3° | 120.0° |
| C11 | C12 | H122 | H123 | 117.3° | 120.0° |
| C12 | C11 | C13 | H131 | 57.1° | 60.0° |
| C12 | C11 | C13 | H132 | 68.2° | 180.0° |
| C12 | C11 | C13 | H133 | 177.7° | 60.1° |
| C12 | C11 | C14 | H141 | 56.8° | 60.0° |
| C12 | C11 | C14 | H142 | 177.9° | 180.0° |
| C12 | C11 | C14 | H143 | 68.4° | 60.0° |
| C13 | C11 | C12 | H121 | 56.5° | 60.0° |
| C13 | C11 | C12 | H122 | 178.3° | 180.0° |
| C13 | C11 | C12 | H123 | 68.8° | 60.0° |
| C11 | C13 | H131 | H132 | 125.3° | 120.0° |
| C11 | C13 | H131 | H133 | 125.2° | 120.1° |
| C11 | C13 | H132 | H133 | 117.0° | 120.0° |
| C13 | C11 | C14 | H141 | 58.7° | 180.0° |
| C13 | C11 | C14 | H142 | 66.6° | 60.0° |
| C13 | C11 | C14 | H143 | 176.0° | 60.0° |
| C14 | C11 | C12 | H121 | 58.1° | 180.0° |
| C14 | C11 | C12 | H122 | 67.1° | 60.0° |
| C14 | C11 | C12 | H123 | 176.6° | 60.0° |
| C14 | C11 | C13 | H131 | 60.8° | 59.9° |
| C14 | C11 | C13 | H132 | 173.9° | 60.0° |
| C14 | C11 | C13 | H133 | 64.4° | 180.0° |
| C11 | C14 | H141 | H142 | 125.3° | 120.0° |
| C11 | C14 | H141 | H143 | 125.3° | 120.0° |
| C11 | C14 | H142 | H143 | 118.2° | 120.0° |
| H121 | C12 | H122 | H123 | 117.4° | 120.0° |
| H131 | C13 | H132 | H133 | 117.0° | 120.0° |
| H141 | C14 | H142 | H143 | 118.1° | 120.0° |
