A1BYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.31Å | 1.30Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| O1 | H28 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | sing | 1.53Å | 91.84Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| C12 | O2 | sing | 1.43Å | 0.00Å | |
| O2 | C13 | sing | 1.36Å | 0.00Å | |
| C13 | C14 | doub | 1.39Å | 0.00Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 0.00Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 0.00Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 0.00Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 0.00Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 0.00Å | Aromatic |
| C11 | H19 | sing | 1.09Å | 0.00Å | |
| C11 | H20 | sing | 1.09Å | 0.00Å | |
| C12 | H21 | sing | 1.09Å | 0.00Å | |
| C12 | H22 | sing | 1.09Å | 0.00Å | |
| C14 | H23 | sing | 1.08Å | 0.00Å | |
| C15 | H24 | sing | 1.08Å | 0.00Å | |
| C16 | H25 | sing | 1.08Å | 0.00Å | |
| C17 | H26 | sing | 1.08Å | 0.00Å | |
| C18 | H27 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 109.2° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| C1 | O1 | H28 | 109.5° | 114.0° |
| C1 | C2 | C3 | 125.9° | 120.1° |
| C2 | C1 | H2 | 109.6° | 109.5° |
| C2 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | H3 | 117.1° | 120.0° |
| C2 | C3 | C4 | 125.9° | 120.1° |
| C3 | C2 | H3 | 117.1° | 120.0° |
| C2 | C3 | H4 | 117.1° | 120.0° |
| C3 | C4 | C5 | 114.4° | 109.4° |
| C4 | C3 | H4 | 117.0° | 120.0° |
| C3 | C4 | H6 | 108.2° | 109.5° |
| C3 | C4 | H5 | 108.2° | 109.4° |
| C4 | C5 | C6 | 114.7° | 109.4° |
| C5 | C4 | H6 | 108.2° | 109.5° |
| C5 | C4 | H5 | 108.2° | 109.5° |
| C4 | C5 | H7 | 108.1° | 109.5° |
| C4 | C5 | H8 | 108.1° | 109.5° |
| C5 | C6 | C7 | 114.5° | 109.4° |
| C6 | C5 | H7 | 108.1° | 109.5° |
| C6 | C5 | H8 | 108.1° | 109.4° |
| C5 | C6 | H10 | 108.2° | 109.5° |
| C5 | C6 | H9 | 108.2° | 109.4° |
| C6 | C7 | C8 | 114.2° | 109.5° |
| C7 | C6 | H10 | 108.2° | 109.5° |
| C7 | C6 | H9 | 108.2° | 109.5° |
| C6 | C7 | H12 | 108.3° | 109.5° |
| C6 | C7 | H11 | 108.3° | 109.5° |
| C7 | C8 | C9 | 114.4° | 109.5° |
| C8 | C7 | H12 | 108.3° | 109.5° |
| C8 | C7 | H11 | 108.3° | 109.4° |
| C7 | C8 | H13 | 108.2° | 109.5° |
| C7 | C8 | H14 | 108.2° | 109.4° |
| C8 | C9 | C10 | 114.7° | 109.5° |
| C9 | C8 | H13 | 108.2° | 109.5° |
| C9 | C8 | H14 | 108.2° | 109.5° |
| C8 | C9 | H16 | 108.1° | 109.5° |
| C8 | C9 | H15 | 108.1° | 109.5° |
| C9 | C10 | H17 | 93.3° | 109.4° |
| C9 | C10 | H18 | 93.4° | 109.5° |
| C10 | C9 | H16 | 108.1° | 109.5° |
| C10 | C9 | H15 | 108.2° | 109.4° |
| C9 | C10 | C11 | 168.4° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | C11 | 93.4° | 109.5° |
| H18 | C10 | C11 | 93.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H12 | C7 | H11 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H16 | C9 | H15 | 109.5° | 109.5° |
| C10 | C11 | C12 | 90.0° | 109.5° |
| C10 | C11 | H19 | 90.0° | 109.5° |
| C10 | C11 | H20 | 90.0° | 109.5° |
| C11 | C12 | O2 | 90.0° | 109.5° |
| C12 | C11 | H19 | 90.0° | 109.5° |
| C12 | C11 | H20 | 90.0° | 109.4° |
| C11 | C12 | H21 | 90.0° | 109.5° |
| C11 | C12 | H22 | 90.0° | 109.4° |
| C12 | O2 | C13 | 90.0° | 117.0° |
| O2 | C12 | H21 | 90.0° | 109.5° |
| O2 | C12 | H22 | 90.0° | 109.5° |
| O2 | C13 | C14 | 90.0° | 120.1° |
| O2 | C13 | C18 | 90.0° | 120.1° |
| C13 | C14 | C15 | 90.0° | 120.0° |
| C14 | C13 | C18 | 90.0° | 119.9° |
| C13 | C14 | H23 | 90.0° | 120.0° |
| C14 | C15 | C16 | 90.0° | 120.1° |
| C15 | C14 | H23 | 90.0° | 120.0° |
| C14 | C15 | H24 | 90.0° | 120.0° |
| C15 | C16 | C17 | 90.0° | 120.1° |
| C16 | C15 | H24 | 90.0° | 119.9° |
| C15 | C16 | H25 | 90.0° | 120.0° |
| C16 | C17 | C18 | 90.0° | 120.0° |
| C17 | C16 | H25 | 90.0° | 119.9° |
| C16 | C17 | H26 | 90.0° | 120.0° |
| C17 | C18 | C13 | 90.0° | 120.0° |
| C18 | C17 | H26 | 90.0° | 120.0° |
| C17 | C18 | H27 | 90.0° | 120.0° |
| C13 | C18 | H27 | 90.0° | 120.0° |
| H19 | C11 | H20 | 90.0° | 109.4° |
| H21 | C12 | H22 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H2 | 119.9° | 120.1° |
| O1 | C1 | C2 | H1 | 119.9° | 120.0° |
| O1 | C1 | C2 | C3 | 48.8° | 135.0° |
| O1 | C1 | H2 | H1 | 120.1° | 120.0° |
| O1 | C1 | C2 | H3 | 131.2° | 45.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 155.8° | 180.0° |
| C2 | C1 | H2 | H1 | 120.2° | 120.0° |
| C1 | C2 | C3 | H4 | 24.1° | 0.0° |
| C2 | C1 | O1 | H28 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 64.1° | 125.0° |
| C3 | C2 | C1 | H2 | 168.8° | 105.0° |
| C3 | C2 | C1 | H1 | 71.1° | 15.0° |
| C2 | C3 | C4 | H6 | 56.7° | 115.0° |
| C2 | C3 | C4 | H5 | 175.2° | 5.0° |
| C3 | C4 | C5 | H6 | 120.7° | 120.0° |
| C3 | C4 | C5 | H5 | 120.7° | 119.9° |
| C3 | C4 | C5 | C6 | 155.1° | 180.0° |
| C4 | C3 | C2 | H3 | 24.2° | 0.0° |
| C3 | C4 | H6 | H5 | 117.8° | 119.9° |
| C3 | C4 | C5 | H7 | 34.3° | 60.0° |
| C3 | C4 | C5 | H8 | 84.2° | 60.1° |
| C4 | C5 | C6 | H7 | 120.8° | 120.0° |
| C4 | C5 | C6 | H8 | 120.8° | 120.0° |
| C4 | C5 | C6 | C7 | 171.8° | 180.0° |
| C5 | C4 | C3 | H4 | 116.0° | 55.0° |
| C5 | C4 | H6 | H5 | 117.7° | 120.1° |
| C4 | C5 | H7 | H8 | 117.6° | 120.1° |
| C4 | C5 | C6 | H10 | 67.5° | 60.0° |
| C4 | C5 | C6 | H9 | 51.0° | 60.0° |
| C5 | C6 | C7 | H10 | 120.7° | 120.0° |
| C5 | C6 | C7 | H9 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 58.0° | 180.0° |
| C6 | C5 | C4 | H6 | 84.2° | 60.0° |
| C6 | C5 | C4 | H5 | 34.3° | 60.0° |
| C6 | C5 | H7 | H8 | 117.6° | 120.0° |
| C5 | C6 | H10 | H9 | 117.7° | 120.0° |
| C5 | C6 | C7 | H12 | 178.7° | 60.0° |
| C5 | C6 | C7 | H11 | 62.7° | 60.0° |
| C6 | C7 | C8 | H12 | 120.7° | 120.0° |
| C6 | C7 | C8 | H11 | 120.7° | 120.0° |
| C6 | C7 | C8 | C9 | 144.3° | 180.0° |
| C7 | C6 | C5 | H7 | 51.0° | 60.0° |
| C7 | C6 | C5 | H8 | 67.5° | 60.0° |
| C7 | C6 | H10 | H9 | 117.7° | 120.1° |
| C6 | C7 | H12 | H11 | 117.9° | 120.1° |
| C6 | C7 | C8 | H13 | 95.0° | 59.9° |
| C6 | C7 | C8 | H14 | 23.6° | 60.0° |
| C7 | C8 | C9 | H13 | 120.7° | 120.0° |
| C7 | C8 | C9 | H14 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 146.6° | 180.0° |
| C8 | C7 | C6 | H10 | 62.7° | 60.0° |
| C8 | C7 | C6 | H9 | 178.7° | 60.1° |
| C8 | C7 | H12 | H11 | 117.8° | 119.9° |
| C7 | C8 | H13 | H14 | 117.7° | 119.9° |
| C7 | C8 | C9 | H16 | 25.9° | 60.0° |
| C7 | C8 | C9 | H15 | 92.6° | 60.0° |
| C8 | C9 | C10 | H16 | 120.8° | 120.1° |
| C8 | C9 | C10 | H15 | 120.7° | 120.0° |
| C8 | C9 | C10 | H17 | 60.9° | 60.0° |
| C8 | C9 | C10 | H18 | 48.9° | 59.9° |
| C9 | C8 | C7 | H12 | 23.6° | 60.0° |
| C9 | C8 | C7 | H11 | 95.0° | 60.0° |
| C9 | C8 | H13 | H14 | 117.7° | 120.0° |
| C8 | C9 | H16 | H15 | 117.6° | 120.0° |
| C8 | C9 | C10 | C11 | 174.0° | 180.0° |
| C9 | C10 | H17 | H18 | 94.7° | 119.9° |
| C9 | C10 | H17 | C11 | 170.5° | 120.0° |
| C9 | C10 | H18 | C11 | 170.5° | 120.0° |
| C10 | C9 | C8 | H13 | 92.6° | 60.0° |
| C10 | C9 | C8 | H14 | 25.9° | 60.0° |
| C10 | C9 | H16 | H15 | 117.6° | 119.9° |
| C9 | C10 | C11 | C12 | 90.0° | 180.0° |
| C9 | C10 | C11 | H19 | 90.0° | 60.0° |
| C9 | C10 | C11 | H20 | 90.0° | 60.0° |
| H17 | C10 | H18 | C11 | 94.8° | 120.0° |
| H17 | C10 | C9 | H16 | 178.3° | 60.1° |
| H17 | C10 | C9 | H15 | 59.8° | 180.0° |
| H17 | C10 | C11 | C12 | 90.0° | 60.0° |
| H17 | C10 | C11 | H19 | 90.0° | 180.0° |
| H17 | C10 | C11 | H20 | 90.0° | 60.0° |
| H18 | C10 | C9 | H16 | 71.9° | 180.0° |
| H18 | C10 | C9 | H15 | 169.6° | 60.0° |
| H18 | C10 | C11 | C12 | 90.0° | 60.0° |
| H18 | C10 | C11 | H19 | 90.0° | 60.0° |
| H18 | C10 | C11 | H20 | 90.0° | 180.0° |
| H2 | C1 | C2 | H3 | 11.2° | 75.1° |
| H2 | C1 | O1 | H28 | 60.1° | 60.0° |
| H1 | C1 | C2 | H3 | 108.9° | 165.0° |
| H1 | C1 | O1 | H28 | 60.1° | 60.0° |
| H3 | C2 | C3 | H4 | 155.9° | 180.0° |
| H4 | C3 | C4 | H6 | 123.3° | 65.0° |
| H4 | C3 | C4 | H5 | 4.8° | 175.0° |
| H6 | C4 | C5 | H7 | 155.0° | 180.0° |
| H6 | C4 | C5 | H8 | 36.6° | 59.9° |
| H5 | C4 | C5 | H7 | 86.5° | 60.0° |
| H5 | C4 | C5 | H8 | 155.1° | 180.0° |
| H7 | C5 | C6 | H10 | 171.7° | 180.0° |
| H7 | C5 | C6 | H9 | 69.8° | 60.0° |
| H8 | C5 | C6 | H10 | 53.2° | 60.0° |
| H8 | C5 | C6 | H9 | 171.8° | 180.0° |
| H10 | C6 | C7 | H12 | 57.9° | 180.0° |
| H10 | C6 | C7 | H11 | 176.5° | 60.0° |
| H9 | C6 | C7 | H12 | 60.6° | 59.9° |
| H9 | C6 | C7 | H11 | 58.0° | 180.0° |
| H12 | C7 | C8 | H13 | 144.4° | 180.0° |
| H12 | C7 | C8 | H14 | 97.1° | 60.0° |
| H11 | C7 | C8 | H13 | 25.8° | 60.1° |
| H11 | C7 | C8 | H14 | 144.3° | 180.0° |
| H13 | C8 | C9 | H16 | 146.6° | 60.0° |
| H13 | C8 | C9 | H15 | 28.1° | 179.9° |
| H14 | C8 | C9 | H16 | 94.9° | 180.0° |
| H14 | C8 | C9 | H15 | 146.7° | 59.9° |
| H16 | C9 | C10 | C11 | 53.2° | 59.9° |
| H15 | C9 | C10 | C11 | 65.3° | 60.0° |
| C10 | C11 | C12 | H19 | 90.0° | 120.1° |
| C10 | C11 | C12 | H20 | 90.0° | 120.0° |
| C10 | C11 | C12 | O2 | 90.0° | 180.0° |
| C10 | C11 | H19 | H20 | 90.0° | 120.0° |
| C10 | C11 | C12 | H21 | 90.0° | 60.0° |
| C10 | C11 | C12 | H22 | 90.0° | 60.0° |
| C11 | C12 | O2 | H21 | 90.0° | 120.0° |
| C11 | C12 | O2 | H22 | 90.0° | 120.0° |
| C11 | C12 | O2 | C13 | 90.0° | 180.0° |
| C12 | C11 | H19 | H20 | 90.0° | 119.9° |
| C11 | C12 | H21 | H22 | 90.0° | 119.9° |
| C12 | O2 | C13 | C14 | 90.0° | 180.0° |
| C12 | O2 | C13 | C18 | 90.0° | 0.3° |
| O2 | C12 | C11 | H19 | 90.0° | 59.9° |
| O2 | C12 | C11 | H20 | 90.0° | 60.0° |
| O2 | C12 | H21 | H22 | 90.0° | 120.0° |
| O2 | C13 | C14 | C18 | 90.0° | 179.7° |
| O2 | C13 | C14 | C15 | 90.0° | 180.0° |
| O2 | C13 | C18 | C17 | 90.0° | 179.7° |
| C13 | O2 | C12 | H21 | 90.0° | 60.0° |
| C13 | O2 | C12 | H22 | 90.0° | 60.0° |
| O2 | C13 | C14 | H23 | 90.0° | 0.1° |
| O2 | C13 | C18 | H27 | 90.0° | 0.3° |
| C13 | C14 | C15 | H23 | 90.0° | 179.9° |
| C13 | C14 | C15 | C16 | 90.0° | 0.1° |
| C14 | C13 | C18 | C17 | 90.0° | 0.6° |
| C13 | C14 | C15 | H24 | 90.0° | 180.0° |
| C14 | C13 | C18 | H27 | 90.0° | 180.0° |
| C14 | C15 | C16 | H24 | 90.0° | 179.9° |
| C14 | C15 | C16 | C17 | 90.0° | 0.1° |
| C15 | C14 | C13 | C18 | 90.0° | 0.3° |
| C14 | C15 | C16 | H25 | 90.0° | 180.0° |
| C15 | C16 | C17 | H25 | 90.0° | 180.0° |
| C15 | C16 | C17 | C18 | 90.0° | 0.3° |
| C16 | C15 | C14 | H23 | 90.0° | 180.0° |
| C15 | C16 | C17 | H26 | 90.0° | 179.9° |
| C16 | C17 | C18 | H26 | 90.0° | 179.7° |
| C16 | C17 | C18 | C13 | 90.0° | 0.6° |
| C17 | C16 | C15 | H24 | 90.0° | 180.0° |
| C16 | C17 | C18 | H27 | 90.0° | 180.0° |
| C17 | C18 | C13 | H27 | 90.0° | 179.4° |
| C18 | C17 | C16 | H25 | 90.0° | 179.7° |
| C18 | C13 | C14 | H23 | 90.0° | 179.8° |
| C13 | C18 | C17 | H26 | 90.0° | 179.7° |
| H19 | C11 | C12 | H21 | 90.0° | 180.0° |
| H19 | C11 | C12 | H22 | 90.0° | 60.1° |
| H20 | C11 | C12 | H21 | 90.0° | 60.0° |
| H20 | C11 | C12 | H22 | 90.0° | 180.0° |
| H23 | C14 | C15 | H24 | 90.0° | 0.1° |
| H24 | C15 | C16 | H25 | 90.0° | 0.0° |
| H25 | C16 | C17 | H26 | 90.0° | 0.0° |
| H26 | C17 | C18 | H27 | 90.0° | 0.2° |
