2OH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | sing | 1.36Å | 1.34Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C13 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C11 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C4 | C2 | sing | 1.49Å | 1.52Å | |
| C2 | C1 | sing | 1.58Å | 1.52Å | |
| C2 | C3 | sing | 1.58Å | 1.53Å | |
| C2 | C5 | sing | 1.57Å | 1.53Å | |
| C3 | H31 | sing | 1.10Å | 1.10Å | |
| C3 | H32 | sing | 1.10Å | 1.10Å | |
| C3 | H33 | sing | 1.10Å | 1.10Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C5 | H52 | sing | 1.10Å | 1.10Å | |
| C5 | H53 | sing | 1.10Å | 1.10Å | |
| C1 | C10 | doub | 1.35Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.09Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C8 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O2 | HO2 | 109.5° | 110.3° |
| O2 | C13 | C12 | 119.7° | 120.0° |
| O2 | C13 | C14 | 121.8° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.4° |
| C13 | C14 | C15 | 121.5° | 120.0° |
| C13 | C14 | H14 | 119.3° | 120.4° |
| C11 | C12 | H12 | 120.1° | 119.7° |
| C12 | C11 | C4 | 122.7° | 120.0° |
| C12 | C11 | H11 | 118.7° | 119.5° |
| C4 | C11 | H11 | 118.7° | 120.5° |
| C11 | C4 | C15 | 116.9° | 120.0° |
| C11 | C4 | C2 | 120.9° | 120.0° |
| C15 | C14 | H14 | 119.2° | 119.7° |
| C14 | C15 | C4 | 120.6° | 120.0° |
| C14 | C15 | H15 | 119.7° | 119.5° |
| C4 | C15 | H15 | 119.7° | 120.5° |
| C15 | C4 | C2 | 122.1° | 120.0° |
| C4 | C2 | C1 | 110.1° | 112.5° |
| C4 | C2 | C3 | 113.4° | 115.4° |
| C4 | C2 | C5 | 105.8° | 109.4° |
| C1 | C2 | C3 | 108.9° | 104.7° |
| C1 | C2 | C5 | 113.0° | 110.9° |
| C2 | C1 | C10 | 118.5° | 116.7° |
| C2 | C1 | C6 | 123.3° | 116.8° |
| C3 | C2 | C5 | 105.6° | 103.4° |
| C2 | C3 | H31 | 109.5° | 110.7° |
| C2 | C3 | H32 | 109.5° | 111.2° |
| C2 | C3 | H33 | 109.4° | 113.1° |
| C2 | C5 | H51 | 109.5° | 109.7° |
| C2 | C5 | H52 | 109.5° | 113.9° |
| C2 | C5 | H53 | 109.4° | 111.3° |
| H31 | C3 | H32 | 109.4° | 107.6° |
| H31 | C3 | H33 | 109.5° | 107.1° |
| H32 | C3 | H33 | 109.5° | 106.9° |
| H51 | C5 | H52 | 109.5° | 107.1° |
| H51 | C5 | H53 | 109.5° | 106.9° |
| H52 | C5 | H53 | 109.5° | 107.6° |
| C10 | C1 | C6 | 118.2° | 126.5° |
| C1 | C10 | C9 | 121.4° | 116.7° |
| C1 | C10 | H10 | 119.3° | 123.8° |
| C1 | C6 | C7 | 119.8° | 116.8° |
| C1 | C6 | H6 | 120.1° | 123.8° |
| C9 | C10 | H10 | 119.3° | 119.5° |
| C10 | C9 | C8 | 120.6° | 120.0° |
| C10 | C9 | H9 | 119.7° | 119.6° |
| C8 | C9 | H9 | 119.7° | 120.4° |
| C9 | C8 | C7 | 118.8° | 120.1° |
| C9 | C8 | O1 | 119.7° | 120.0° |
| C7 | C6 | H6 | 120.1° | 119.5° |
| C6 | C7 | C8 | 121.1° | 120.0° |
| C6 | C7 | H7 | 119.4° | 119.7° |
| C8 | C7 | H7 | 119.4° | 120.4° |
| C7 | C8 | O1 | 121.4° | 120.0° |
| C8 | O1 | HO1 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | C12 | C14 | 179.5° | 180.0° |
| O2 | C13 | C12 | C11 | 178.6° | 179.9° |
| O2 | C13 | C12 | H12 | 1.4° | 0.1° |
| O2 | C13 | C14 | C15 | 179.2° | 179.9° |
| O2 | C13 | C14 | H14 | 0.8° | 0.0° |
| HO2 | O2 | C13 | C12 | 51.0° | 12.2° |
| HO2 | O2 | C13 | C14 | 128.4° | 167.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C4 | 2.0° | 0.0° |
| C13 | C12 | C11 | H11 | 178.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.3° | 0.0° |
| C12 | C13 | C14 | H14 | 178.7° | 179.9° |
| C14 | C13 | C12 | C11 | 1.9° | 0.0° |
| C14 | C13 | C12 | H12 | 178.1° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C4 | 0.7° | 0.0° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C12 | C11 | C4 | H11 | 180.0° | 180.0° |
| C12 | C11 | C4 | C15 | 1.3° | 0.0° |
| C12 | C11 | C4 | C2 | 179.4° | 180.0° |
| H12 | C12 | C11 | C4 | 178.0° | 180.0° |
| H12 | C12 | C11 | H11 | 2.0° | 0.0° |
| C11 | C4 | C15 | C14 | 0.6° | 0.0° |
| C11 | C4 | C15 | C2 | 178.1° | 180.0° |
| C11 | C4 | C15 | H15 | 179.4° | 180.0° |
| C11 | C4 | C2 | C1 | 46.6° | 60.0° |
| C11 | C4 | C2 | C3 | 169.0° | 179.9° |
| C11 | C4 | C2 | C5 | 75.8° | 63.8° |
| H11 | C11 | C4 | C15 | 178.7° | 180.0° |
| H11 | C11 | C4 | C2 | 0.5° | 0.0° |
| C14 | C15 | C4 | H15 | 180.0° | 180.0° |
| C14 | C15 | C4 | C2 | 178.8° | 180.0° |
| H14 | C14 | C15 | C4 | 179.3° | 179.9° |
| H14 | C14 | C15 | H15 | 0.7° | 0.1° |
| C15 | C4 | C2 | C1 | 135.3° | 120.0° |
| C15 | C4 | C2 | C3 | 13.0° | 0.1° |
| C15 | C4 | C2 | C5 | 102.3° | 116.2° |
| H15 | C15 | C4 | C2 | 1.2° | 0.0° |
| C4 | C2 | C1 | C3 | 125.0° | 126.1° |
| C4 | C2 | C1 | C5 | 118.0° | 122.9° |
| C4 | C2 | C3 | C5 | 115.3° | 119.5° |
| C4 | C2 | C3 | H31 | 73.5° | 62.0° |
| C4 | C2 | C3 | H32 | 166.5° | 57.6° |
| C4 | C2 | C3 | H33 | 46.5° | 177.9° |
| C4 | C2 | C5 | H51 | 95.3° | 55.3° |
| C4 | C2 | C5 | H52 | 144.7° | 175.3° |
| C4 | C2 | C5 | H53 | 24.7° | 62.8° |
| C4 | C2 | C1 | C10 | 72.0° | 60.0° |
| C4 | C2 | C1 | C6 | 107.0° | 120.0° |
| C1 | C2 | C3 | C5 | 121.6° | 116.2° |
| C1 | C2 | C3 | H31 | 163.5° | 173.7° |
| C1 | C2 | C3 | H32 | 43.5° | 66.7° |
| C1 | C2 | C3 | H33 | 76.5° | 53.5° |
| C1 | C2 | C5 | H51 | 25.2° | 180.0° |
| C1 | C2 | C5 | H52 | 94.8° | 60.0° |
| C1 | C2 | C5 | H53 | 145.2° | 61.9° |
| C2 | C1 | C10 | C6 | 179.0° | 179.9° |
| C2 | C1 | C10 | C9 | 179.6° | 180.0° |
| C2 | C1 | C10 | H10 | 0.4° | 0.1° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 0.3° | 0.0° |
| C2 | C3 | H31 | H32 | 120.0° | 121.7° |
| C2 | C3 | H31 | H33 | 120.0° | 123.7° |
| C2 | C3 | H32 | H33 | 120.0° | 123.9° |
| C3 | C2 | C5 | H51 | 144.2° | 68.2° |
| C3 | C2 | C5 | H52 | 24.2° | 51.8° |
| C3 | C2 | C5 | H53 | 95.8° | 173.7° |
| C3 | C2 | C1 | C10 | 53.0° | 66.1° |
| C3 | C2 | C1 | C6 | 128.1° | 113.8° |
| C5 | C2 | C3 | H31 | 41.8° | 57.5° |
| C5 | C2 | C3 | H32 | 78.1° | 177.1° |
| C5 | C2 | C3 | H33 | 161.8° | 62.7° |
| C2 | C5 | H51 | H52 | 120.0° | 124.1° |
| C2 | C5 | H51 | H53 | 120.0° | 120.8° |
| C2 | C5 | H52 | H53 | 120.0° | 123.9° |
| C5 | C2 | C1 | C10 | 170.0° | 177.1° |
| C5 | C2 | C1 | C6 | 11.1° | 2.9° |
| H31 | C3 | H32 | H33 | 120.0° | 114.7° |
| H51 | C5 | H52 | H53 | 120.0° | 114.6° |
| C1 | C10 | C9 | H10 | 180.0° | 180.0° |
| C1 | C10 | C9 | C8 | 0.3° | 0.0° |
| C1 | C10 | C9 | H9 | 179.7° | 180.0° |
| C10 | C1 | C6 | C7 | 0.8° | 0.0° |
| C10 | C1 | C6 | H6 | 179.2° | 180.0° |
| C6 | C1 | C10 | C9 | 0.6° | 0.0° |
| C6 | C1 | C10 | H10 | 179.4° | 180.0° |
| C1 | C6 | C7 | H6 | 180.0° | 180.0° |
| C1 | C6 | C7 | C8 | 0.8° | 0.0° |
| C1 | C6 | C7 | H7 | 179.2° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C10 | C9 | C8 | O1 | 179.9° | 179.9° |
| H10 | C10 | C9 | C8 | 179.6° | 179.9° |
| H10 | C10 | C9 | H9 | 0.3° | 0.1° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | O1 | 179.6° | 179.9° |
| C9 | C8 | C7 | H7 | 179.5° | 179.9° |
| C9 | C8 | O1 | HO1 | 117.9° | 11.2° |
| H9 | C9 | C8 | C7 | 179.7° | 180.0° |
| H9 | C9 | C8 | O1 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | O1 | 179.9° | 179.9° |
| H6 | C6 | C7 | C8 | 179.2° | 180.0° |
| H6 | C6 | C7 | H7 | 0.8° | 0.0° |
| C7 | C8 | O1 | HO1 | 61.7° | 168.7° |
| H7 | C7 | C8 | O1 | 0.1° | 0.1° |
