A1IOW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.56Å | 1.54Å | |
| C4 | O1 | sing | 1.47Å | 1.44Å | |
| C4 | C10 | sing | 1.56Å | 1.55Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C6 | C7 | sing | 1.56Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O1 | C7 | sing | 1.46Å | 1.43Å | |
| C7 | C9 | sing | 1.56Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C9 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C11 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.7° | 109.5° |
| C1 | C2 | C4 | 111.5° | 109.4° |
| C1 | C2 | H4 | 106.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C3 | C2 | C4 | 113.3° | 109.5° |
| C3 | C2 | H4 | 106.8° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C4 | C5 | 117.0° | 115.4° |
| C2 | C4 | O1 | 111.1° | 115.7° |
| C2 | C4 | C10 | 115.9° | 115.9° |
| C4 | C2 | H4 | 106.6° | 109.4° |
| C5 | C4 | O1 | 101.5° | 101.3° |
| C5 | C4 | C10 | 108.3° | 105.3° |
| C4 | C5 | C6 | 101.3° | 102.8° |
| C4 | C5 | H9 | 111.4° | 110.7° |
| C4 | C5 | H8 | 111.5° | 110.9° |
| O1 | C4 | C10 | 101.0° | 101.4° |
| C4 | O1 | C7 | 97.7° | 99.7° |
| C4 | C10 | C9 | 101.7° | 102.6° |
| C4 | C10 | H16 | 111.4° | 110.8° |
| C4 | C10 | H17 | 111.4° | 111.1° |
| C5 | C6 | C7 | 102.3° | 102.8° |
| C5 | C6 | H11 | 111.2° | 110.8° |
| C5 | C6 | H10 | 111.2° | 110.9° |
| C6 | C5 | H9 | 111.5° | 110.8° |
| C6 | C5 | H8 | 111.5° | 110.7° |
| C6 | C7 | C8 | 115.6° | 115.9° |
| C6 | C7 | O1 | 102.4° | 101.3° |
| C6 | C7 | C9 | 110.0° | 105.3° |
| C7 | C6 | H11 | 111.2° | 110.7° |
| C7 | C6 | H10 | 111.2° | 110.7° |
| C8 | C7 | O1 | 110.4° | 115.7° |
| C8 | C7 | C9 | 115.5° | 115.4° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| O1 | C7 | C9 | 101.1° | 101.2° |
| C7 | C9 | C10 | 102.5° | 103.0° |
| C7 | C9 | O2 | 109.3° | 110.8° |
| C7 | C9 | H15 | 110.4° | 110.8° |
| C10 | C9 | O2 | 112.7° | 110.8° |
| C10 | C9 | H15 | 110.2° | 110.7° |
| C9 | C10 | H16 | 111.4° | 110.7° |
| C9 | C10 | H17 | 111.4° | 110.7° |
| C9 | O2 | C11 | 113.9° | 114.0° |
| O2 | C9 | H15 | 111.4° | 110.6° |
| O2 | C11 | C12 | 109.5° | 109.5° |
| O2 | C11 | H19 | 109.5° | 109.5° |
| O2 | C11 | H18 | 109.5° | 109.5° |
| C11 | C12 | C13 | 117.8° | 120.0° |
| C11 | C12 | C17 | 121.9° | 120.0° |
| C12 | C11 | H19 | 109.5° | 109.5° |
| C12 | C11 | H18 | 109.5° | 109.4° |
| C13 | C12 | C17 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C13 | H20 | 119.6° | 119.9° |
| C12 | C17 | C16 | 119.2° | 120.0° |
| C12 | C17 | C18 | 121.4° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | H21 | 120.2° | 120.0° |
| C14 | C13 | H20 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H22 | 119.9° | 120.0° |
| C15 | C14 | H21 | 120.2° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C15 | C16 | H23 | 120.0° | 120.0° |
| C16 | C15 | H22 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.3° | 120.0° |
| C17 | C16 | H23 | 120.0° | 120.0° |
| C17 | C18 | H25 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H26 | 109.4° | 109.5° |
| H25 | C18 | H24 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H19 | C11 | H18 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.4° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H11 | C6 | H10 | 109.5° | 110.6° |
| H9 | C5 | H8 | 109.5° | 110.7° |
| H16 | C10 | H17 | 109.5° | 110.7° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.4° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 126.9° | 120.0° |
| C1 | C2 | C3 | H4 | 116.1° | 120.0° |
| C1 | C2 | C4 | H4 | 115.9° | 120.0° |
| C1 | C2 | C4 | C5 | 68.2° | 178.4° |
| C1 | C2 | C4 | O1 | 176.0° | 60.5° |
| C1 | C2 | C4 | C10 | 61.5° | 57.9° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 179.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 117.1° | 120.0° |
| C3 | C2 | C4 | C5 | 58.8° | 58.4° |
| C3 | C2 | C4 | O1 | 57.1° | 59.5° |
| C3 | C2 | C4 | C10 | 171.6° | 178.0° |
| C2 | C3 | H7 | H6 | 120.0° | 120.0° |
| C2 | C3 | H7 | H5 | 120.0° | 119.9° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C4 | C5 | O1 | 121.1° | 125.6° |
| C2 | C4 | C5 | C10 | 133.1° | 129.1° |
| C2 | C4 | O1 | C10 | 123.5° | 126.3° |
| C2 | C4 | C5 | C6 | 156.4° | 158.1° |
| C2 | C4 | O1 | C7 | 178.5° | 179.6° |
| C2 | C4 | C10 | C9 | 151.0° | 158.3° |
| C2 | C4 | C5 | H9 | 37.7° | 83.6° |
| C2 | C4 | C5 | H8 | 84.9° | 39.7° |
| C2 | C4 | C10 | H16 | 90.3° | 40.2° |
| C2 | C4 | C10 | H17 | 32.2° | 83.3° |
| C4 | C2 | C3 | H7 | 53.1° | 60.0° |
| C4 | C2 | C3 | H6 | 173.1° | 180.0° |
| C4 | C2 | C3 | H5 | 66.9° | 59.9° |
| C4 | C2 | C1 | H2 | 52.2° | 60.0° |
| C4 | C2 | C1 | H3 | 67.8° | 60.0° |
| C4 | C2 | C1 | H1 | 172.2° | 179.9° |
| C5 | C4 | O1 | C10 | 111.4° | 108.3° |
| C4 | C5 | C6 | H9 | 118.7° | 118.3° |
| C4 | C5 | C6 | H8 | 118.7° | 118.5° |
| C4 | C5 | C6 | C7 | 1.9° | 0.0° |
| C5 | C4 | O1 | C7 | 56.4° | 54.2° |
| C5 | C4 | C10 | C9 | 75.3° | 72.9° |
| C4 | C5 | C6 | H11 | 120.8° | 118.3° |
| C4 | C5 | C6 | H10 | 116.9° | 118.4° |
| C4 | C5 | H9 | H8 | 123.8° | 123.4° |
| C5 | C4 | C10 | H16 | 43.4° | 168.9° |
| C5 | C4 | C10 | H17 | 166.0° | 45.5° |
| C5 | C4 | C2 | H4 | 175.9° | 61.6° |
| O1 | C4 | C5 | C6 | 35.3° | 32.4° |
| C4 | O1 | C7 | C6 | 55.3° | 54.2° |
| C4 | O1 | C7 | C8 | 179.0° | 179.6° |
| C4 | O1 | C7 | C9 | 58.2° | 54.2° |
| O1 | C4 | C10 | C9 | 30.9° | 32.3° |
| O1 | C4 | C5 | H9 | 83.3° | 150.7° |
| O1 | C4 | C5 | H8 | 154.0° | 85.9° |
| O1 | C4 | C10 | H16 | 149.6° | 85.9° |
| O1 | C4 | C10 | H17 | 87.9° | 150.6° |
| O1 | C4 | C2 | H4 | 60.1° | 179.5° |
| C10 | C4 | C5 | C6 | 70.5° | 72.8° |
| C10 | C4 | O1 | C7 | 55.0° | 54.1° |
| C4 | C10 | C9 | C7 | 3.8° | 0.2° |
| C4 | C10 | C9 | H16 | 118.8° | 118.3° |
| C4 | C10 | C9 | H17 | 118.8° | 118.6° |
| C4 | C10 | C9 | O2 | 113.6° | 118.3° |
| C4 | C10 | C9 | H15 | 121.3° | 118.6° |
| C10 | C4 | C5 | H9 | 170.8° | 45.5° |
| C10 | C4 | C5 | H8 | 48.2° | 168.9° |
| C4 | C10 | H16 | H17 | 123.6° | 123.7° |
| C10 | C4 | C2 | H4 | 54.4° | 62.1° |
| C5 | C6 | C7 | H11 | 118.8° | 118.3° |
| C5 | C6 | C7 | H10 | 118.8° | 118.5° |
| C5 | C6 | C7 | C8 | 152.4° | 158.5° |
| C5 | C6 | C7 | O1 | 32.3° | 32.4° |
| C5 | C6 | C7 | C9 | 74.5° | 72.7° |
| C5 | C6 | H11 | H10 | 123.3° | 123.4° |
| C6 | C5 | H9 | H8 | 123.8° | 123.2° |
| C6 | C7 | C8 | O1 | 115.6° | 118.4° |
| C6 | C7 | C8 | C9 | 130.5° | 123.8° |
| C6 | C7 | O1 | C9 | 113.5° | 108.3° |
| C6 | C7 | C9 | C10 | 70.1° | 72.6° |
| C6 | C7 | C9 | O2 | 170.1° | 169.0° |
| C6 | C7 | C9 | H15 | 47.3° | 45.8° |
| C6 | C7 | C8 | H12 | 180.0° | 176.2° |
| C6 | C7 | C8 | H13 | 60.0° | 56.2° |
| C6 | C7 | C8 | H14 | 60.0° | 63.8° |
| C7 | C6 | H11 | H10 | 123.3° | 123.2° |
| C7 | C6 | C5 | H9 | 116.7° | 118.3° |
| C7 | C6 | C5 | H8 | 120.6° | 118.4° |
| C8 | C7 | O1 | C9 | 122.8° | 125.5° |
| C8 | C7 | C9 | C10 | 156.8° | 158.2° |
| C8 | C7 | C9 | O2 | 37.0° | 39.8° |
| C8 | C7 | C9 | H15 | 85.9° | 83.4° |
| C7 | C8 | H12 | H13 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C7 | C6 | H11 | 33.6° | 83.2° |
| C8 | C7 | C6 | H10 | 88.7° | 39.9° |
| O1 | C7 | C9 | C10 | 37.6° | 32.6° |
| O1 | C7 | C9 | O2 | 82.2° | 85.9° |
| O1 | C7 | C9 | H15 | 154.9° | 151.0° |
| O1 | C7 | C8 | H12 | 64.4° | 57.9° |
| O1 | C7 | C8 | H13 | 55.6° | 62.2° |
| O1 | C7 | C8 | H14 | 175.6° | 177.8° |
| O1 | C7 | C6 | H11 | 86.5° | 150.8° |
| O1 | C7 | C6 | H10 | 151.1° | 86.1° |
| C7 | C9 | C10 | O2 | 117.4° | 118.4° |
| C7 | C9 | C10 | H15 | 117.5° | 118.4° |
| C7 | C9 | O2 | H15 | 122.2° | 123.2° |
| C7 | C9 | O2 | C11 | 153.9° | 152.5° |
| C9 | C7 | C8 | H12 | 49.5° | 60.0° |
| C9 | C7 | C8 | H13 | 169.5° | 180.0° |
| C9 | C7 | C8 | H14 | 70.5° | 60.0° |
| C9 | C7 | C6 | H11 | 166.7° | 45.7° |
| C9 | C7 | C6 | H10 | 44.3° | 168.8° |
| C7 | C9 | C10 | H16 | 115.0° | 118.4° |
| C7 | C9 | C10 | H17 | 122.6° | 118.4° |
| C10 | C9 | O2 | H15 | 124.5° | 123.2° |
| C10 | C9 | O2 | C11 | 92.8° | 93.9° |
| C9 | C10 | H16 | H17 | 123.6° | 123.2° |
| C9 | O2 | C11 | C12 | 176.5° | 180.0° |
| C9 | O2 | C11 | H19 | 63.5° | 60.0° |
| C9 | O2 | C11 | H18 | 56.5° | 60.0° |
| O2 | C9 | C10 | H16 | 127.7° | 0.0° |
| O2 | C9 | C10 | H17 | 5.2° | 123.1° |
| O2 | C11 | C12 | H19 | 120.0° | 120.1° |
| O2 | C11 | C12 | H18 | 120.0° | 120.0° |
| O2 | C11 | C12 | C13 | 90.9° | 0.1° |
| O2 | C11 | C12 | C17 | 84.0° | 179.4° |
| O2 | C11 | H19 | H18 | 120.0° | 120.0° |
| C11 | O2 | C9 | H15 | 31.7° | 29.3° |
| C11 | C12 | C13 | C17 | 175.1° | 179.5° |
| C11 | C12 | C13 | C14 | 178.0° | 180.0° |
| C11 | C12 | C17 | C16 | 177.9° | 180.0° |
| C11 | C12 | C17 | C18 | 4.6° | 0.2° |
| C11 | C12 | C13 | H20 | 1.9° | 0.2° |
| C12 | C11 | H19 | H18 | 120.0° | 120.0° |
| C12 | C13 | C14 | H20 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 2.4° | 0.3° |
| C13 | C12 | C17 | C16 | 3.0° | 0.6° |
| C13 | C12 | C17 | C18 | 179.4° | 179.7° |
| C12 | C13 | C14 | H21 | 177.6° | 179.8° |
| C13 | C12 | C11 | H19 | 149.1° | 120.0° |
| C13 | C12 | C11 | H18 | 29.1° | 120.0° |
| C17 | C12 | C13 | C14 | 3.0° | 0.6° |
| C12 | C17 | C16 | C15 | 2.6° | 0.3° |
| C12 | C17 | C16 | C18 | 177.6° | 179.7° |
| C12 | C17 | C18 | H25 | 88.7° | 90.3° |
| C12 | C17 | C18 | H24 | 151.3° | 29.8° |
| C12 | C17 | C18 | H26 | 31.3° | 149.7° |
| C12 | C17 | C16 | H23 | 177.4° | 179.7° |
| C17 | C12 | C13 | H20 | 177.0° | 179.7° |
| C17 | C12 | C11 | H19 | 35.9° | 60.5° |
| C17 | C12 | C11 | H18 | 155.9° | 59.4° |
| C13 | C14 | C15 | H21 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.9° | 0.0° |
| C13 | C14 | C15 | H22 | 178.1° | 179.9° |
| C14 | C15 | C16 | H22 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 2.0° | 0.0° |
| C14 | C15 | C16 | H23 | 178.0° | 180.0° |
| C15 | C14 | C13 | H20 | 177.6° | 180.0° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.8° | 180.0° |
| C16 | C15 | C14 | H21 | 178.1° | 179.9° |
| C16 | C17 | C18 | H25 | 88.8° | 90.0° |
| C16 | C17 | C18 | H24 | 31.2° | 150.0° |
| C16 | C17 | C18 | H26 | 151.2° | 30.0° |
| C17 | C16 | C15 | H22 | 178.0° | 179.9° |
| C17 | C18 | H25 | H24 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.0° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C18 | C17 | C16 | H23 | 0.2° | 0.0° |
| H25 | C18 | H24 | H26 | 120.0° | 120.0° |
| H23 | C16 | C15 | H22 | 2.0° | 0.1° |
| H22 | C15 | C14 | H21 | 1.9° | 0.0° |
| H21 | C14 | C13 | H20 | 2.4° | 0.0° |
| H15 | C9 | C10 | H16 | 2.5° | 123.1° |
| H15 | C9 | C10 | H17 | 120.0° | 0.0° |
| H12 | C8 | H13 | H14 | 120.0° | 119.9° |
| H11 | C6 | C5 | H9 | 2.1° | 0.0° |
| H11 | C6 | C5 | H8 | 120.5° | 123.2° |
| H10 | C6 | C5 | H9 | 124.4° | 123.3° |
| H10 | C6 | C5 | H8 | 1.8° | 0.0° |
| H4 | C2 | C3 | H7 | 63.9° | 179.9° |
| H4 | C2 | C3 | H6 | 56.1° | 60.0° |
| H4 | C2 | C3 | H5 | 176.1° | 60.0° |
| H4 | C2 | C1 | H2 | 63.8° | 180.0° |
| H4 | C2 | C1 | H3 | 176.2° | 60.0° |
| H4 | C2 | C1 | H1 | 56.2° | 60.0° |
| H7 | C3 | H6 | H5 | 120.0° | 120.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
