A1ITW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C7 | doub | 1.21Å | 1.22Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C2 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C3 | sing | 1.51Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | N1 | sing | 1.35Å | 1.37Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C11 | sing | 1.47Å | 1.45Å | |
| N1 | C15 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C16 | sing | 1.51Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C7 | C8 | 124.9° | 126.0° |
| O1 | C7 | C2 | 127.3° | 125.9° |
| C8 | C7 | C2 | 107.8° | 108.1° |
| C7 | C8 | C9 | 103.6° | 105.3° |
| C7 | C8 | H5 | 110.9° | 110.3° |
| C7 | C8 | H6 | 110.9° | 110.3° |
| C7 | C2 | C1 | 130.0° | 130.0° |
| C7 | C2 | C3 | 110.0° | 110.7° |
| C8 | C9 | C3 | 104.6° | 106.3° |
| C8 | C9 | C10 | 111.5° | 110.1° |
| C9 | C8 | H5 | 110.9° | 110.3° |
| C9 | C8 | H6 | 110.9° | 110.3° |
| C8 | C9 | H7 | 109.1° | 110.1° |
| C2 | C1 | C6 | 118.6° | 120.1° |
| C1 | C2 | C3 | 119.8° | 119.3° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C1 | C6 | C5 | 122.0° | 120.2° |
| C1 | C6 | H4 | 119.0° | 119.9° |
| C6 | C1 | H1 | 120.7° | 120.0° |
| C2 | C3 | C9 | 109.0° | 109.6° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C9 | C10 | 113.3° | 110.1° |
| C9 | C3 | C4 | 130.0° | 130.5° |
| C3 | C9 | H7 | 109.1° | 110.1° |
| C9 | C10 | O2 | 119.1° | 120.0° |
| C9 | C10 | N1 | 121.1° | 120.0° |
| C10 | C9 | H7 | 109.3° | 110.1° |
| C6 | C5 | C4 | 118.8° | 120.2° |
| C6 | C5 | H3 | 120.6° | 119.9° |
| C5 | C6 | H4 | 119.0° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.4° |
| C3 | C4 | H2 | 120.2° | 119.8° |
| O2 | C10 | N1 | 119.8° | 120.0° |
| C10 | N1 | C11 | 123.0° | 120.6° |
| C10 | N1 | C15 | 123.7° | 120.6° |
| C5 | C4 | H2 | 120.2° | 119.8° |
| C4 | C5 | H3 | 120.6° | 119.9° |
| C11 | N1 | C15 | 111.8° | 118.7° |
| N1 | C11 | C12 | 108.0° | 108.8° |
| N1 | C11 | H8 | 109.8° | 109.6° |
| N1 | C11 | H9 | 109.8° | 109.6° |
| N1 | C15 | C14 | 107.6° | 108.8° |
| N1 | C15 | H16 | 109.9° | 109.5° |
| N1 | C15 | H15 | 109.9° | 109.6° |
| C18 | C17 | C16 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C18 | C17 | H17 | 120.2° | 120.1° |
| C17 | C18 | H18 | 120.2° | 120.0° |
| C17 | C16 | C12 | 119.7° | 120.0° |
| C17 | C16 | C21 | 119.8° | 120.0° |
| C16 | C17 | H17 | 120.2° | 120.0° |
| C11 | C12 | C16 | 112.4° | 109.5° |
| C11 | C12 | C13 | 110.6° | 109.3° |
| C12 | C11 | H8 | 109.8° | 109.6° |
| C12 | C11 | H9 | 109.8° | 109.7° |
| C11 | C12 | H10 | 106.4° | 109.5° |
| C16 | C12 | C13 | 114.0° | 109.5° |
| C12 | C16 | C21 | 120.4° | 120.0° |
| C16 | C12 | H10 | 106.6° | 109.5° |
| C12 | C13 | C14 | 109.0° | 109.5° |
| C12 | C13 | H11 | 109.6° | 109.5° |
| C12 | C13 | H12 | 109.6° | 109.5° |
| C13 | C12 | H10 | 106.3° | 109.6° |
| C18 | C19 | C20 | 121.0° | 120.0° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C18 | C19 | H19 | 119.5° | 120.0° |
| C15 | C14 | C13 | 107.0° | 109.3° |
| C14 | C15 | H16 | 110.0° | 109.6° |
| C14 | C15 | H15 | 109.9° | 109.8° |
| C15 | C14 | H14 | 110.1° | 109.5° |
| C15 | C14 | H13 | 110.1° | 109.5° |
| C14 | C13 | H11 | 109.6° | 109.4° |
| C14 | C13 | H12 | 109.6° | 109.4° |
| C13 | C14 | H14 | 110.1° | 109.6° |
| C13 | C14 | H13 | 110.1° | 109.5° |
| C16 | C21 | C20 | 120.3° | 120.0° |
| C16 | C21 | H21 | 119.9° | 120.0° |
| C19 | C20 | C21 | 119.4° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.5° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| H5 | C8 | H6 | 109.5° | 110.3° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H16 | C15 | H15 | 109.5° | 109.6° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H14 | C14 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C7 | C8 | C2 | 179.1° | 180.0° |
| O1 | C7 | C8 | C9 | 158.8° | 180.0° |
| O1 | C7 | C2 | C1 | 9.7° | 0.3° |
| O1 | C7 | C2 | C3 | 165.6° | 180.0° |
| O1 | C7 | C8 | H5 | 82.2° | 61.0° |
| O1 | C7 | C8 | H6 | 39.7° | 61.1° |
| C7 | C8 | C9 | H5 | 119.1° | 119.0° |
| C7 | C8 | C9 | H6 | 119.0° | 118.9° |
| C8 | C7 | C2 | C1 | 169.4° | 179.7° |
| C8 | C7 | C2 | C3 | 15.4° | 0.0° |
| C7 | C8 | C9 | C3 | 20.5° | 0.0° |
| C7 | C8 | C9 | C10 | 143.2° | 119.3° |
| C7 | C8 | H5 | H6 | 122.8° | 122.1° |
| C7 | C8 | C9 | H7 | 96.0° | 119.2° |
| C2 | C7 | C8 | C9 | 22.2° | 0.0° |
| C7 | C2 | C1 | C3 | 174.9° | 179.6° |
| C7 | C2 | C1 | C6 | 179.8° | 179.9° |
| C7 | C2 | C3 | C9 | 1.6° | 0.0° |
| C7 | C2 | C3 | C4 | 179.5° | 179.7° |
| C2 | C7 | C8 | H5 | 96.9° | 119.0° |
| C2 | C7 | C8 | H6 | 141.2° | 118.9° |
| C7 | C2 | C1 | H1 | 0.2° | 0.4° |
| C8 | C9 | C3 | C2 | 12.3° | 0.0° |
| C8 | C9 | C3 | C10 | 121.6° | 119.3° |
| C8 | C9 | C3 | H7 | 116.5° | 119.2° |
| C8 | C9 | C10 | H7 | 120.6° | 121.5° |
| C8 | C9 | C3 | C4 | 165.3° | 179.7° |
| C8 | C9 | C10 | O2 | 34.6° | 118.5° |
| C8 | C9 | C10 | N1 | 148.3° | 61.4° |
| C9 | C8 | H5 | H6 | 122.7° | 122.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C9 | 177.4° | 179.7° |
| C2 | C1 | C6 | C5 | 4.0° | 0.0° |
| C1 | C2 | C3 | C4 | 4.7° | 0.6° |
| C2 | C1 | C6 | H4 | 176.0° | 180.0° |
| C6 | C1 | C2 | C3 | 5.3° | 0.3° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C1 | C6 | C5 | H3 | 178.1° | 180.0° |
| C2 | C3 | C9 | C4 | 177.6° | 179.7° |
| C2 | C3 | C9 | C10 | 133.9° | 119.2° |
| C2 | C3 | C4 | C5 | 2.6° | 0.5° |
| C2 | C3 | C4 | H2 | 177.4° | 179.7° |
| C3 | C2 | C1 | H1 | 174.7° | 180.0° |
| C2 | C3 | C9 | H7 | 104.2° | 119.2° |
| C3 | C9 | C10 | H7 | 121.8° | 121.5° |
| C3 | C9 | C10 | O2 | 83.0° | 1.6° |
| C3 | C9 | C10 | N1 | 94.1° | 178.3° |
| C9 | C3 | C4 | C5 | 180.0° | 179.8° |
| C9 | C3 | C4 | H2 | 0.0° | 0.1° |
| C3 | C9 | C8 | H5 | 98.6° | 119.0° |
| C3 | C9 | C8 | H6 | 139.5° | 118.9° |
| C10 | C9 | C3 | C4 | 43.7° | 60.4° |
| C9 | C10 | O2 | N1 | 177.1° | 179.9° |
| C9 | C10 | N1 | C11 | 13.1° | 179.9° |
| C9 | C10 | N1 | C15 | 178.2° | 0.3° |
| C10 | C9 | C8 | H5 | 24.2° | 0.3° |
| C10 | C9 | C8 | H6 | 97.7° | 121.8° |
| C6 | C5 | C4 | C3 | 1.2° | 0.2° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 178.8° | 180.0° |
| C5 | C6 | C1 | H1 | 176.0° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 178.8° | 179.8° |
| C4 | C3 | C9 | H7 | 78.2° | 61.1° |
| O2 | C10 | N1 | C11 | 169.9° | 0.0° |
| O2 | C10 | N1 | C15 | 4.8° | 179.7° |
| O2 | C10 | C9 | H7 | 155.2° | 119.9° |
| C10 | N1 | C11 | C15 | 166.7° | 179.7° |
| C10 | N1 | C11 | C12 | 104.1° | 126.1° |
| C10 | N1 | C15 | C14 | 99.3° | 126.1° |
| C10 | N1 | C15 | H16 | 141.0° | 114.1° |
| C10 | N1 | C15 | H15 | 20.4° | 6.1° |
| N1 | C10 | C9 | H7 | 27.7° | 60.1° |
| C10 | N1 | C11 | H8 | 15.7° | 6.3° |
| C10 | N1 | C11 | H9 | 136.2° | 113.9° |
| C4 | C5 | C6 | H4 | 178.0° | 180.0° |
| N1 | C11 | C12 | H8 | 119.8° | 119.8° |
| N1 | C11 | C12 | H9 | 119.8° | 119.9° |
| N1 | C11 | C12 | C16 | 175.0° | 174.6° |
| N1 | C11 | C12 | C13 | 56.4° | 54.7° |
| C11 | N1 | C15 | C14 | 67.3° | 53.6° |
| C11 | N1 | C15 | H16 | 52.4° | 66.2° |
| C11 | N1 | C15 | H15 | 173.0° | 173.6° |
| N1 | C11 | H8 | H9 | 120.7° | 120.3° |
| N1 | C11 | C12 | H10 | 58.6° | 65.3° |
| C15 | N1 | C11 | C12 | 62.6° | 53.6° |
| N1 | C15 | C14 | H16 | 119.7° | 119.8° |
| N1 | C15 | C14 | H15 | 119.7° | 119.8° |
| N1 | C15 | C14 | C13 | 63.7° | 54.7° |
| N1 | C15 | H16 | H15 | 120.9° | 120.2° |
| C15 | N1 | C11 | H8 | 177.6° | 173.4° |
| C15 | N1 | C11 | H9 | 57.2° | 66.3° |
| N1 | C15 | C14 | H14 | 176.7° | 65.4° |
| N1 | C15 | C14 | H13 | 55.9° | 174.6° |
| C18 | C17 | C16 | H17 | 180.0° | 179.8° |
| C18 | C17 | C16 | C12 | 178.8° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 2.6° | 0.0° |
| C17 | C18 | C19 | C20 | 1.0° | 0.0° |
| C17 | C18 | C19 | H19 | 179.0° | 180.0° |
| C17 | C16 | C12 | C11 | 121.3° | 120.1° |
| C17 | C16 | C12 | C21 | 176.2° | 179.9° |
| C17 | C16 | C12 | C13 | 111.8° | 120.1° |
| C16 | C17 | C18 | C19 | 3.6° | 0.0° |
| C17 | C16 | C21 | C20 | 1.0° | 0.0° |
| C17 | C16 | C21 | H21 | 179.0° | 179.9° |
| C17 | C16 | C12 | H10 | 5.1° | 0.0° |
| C16 | C17 | C18 | H18 | 176.4° | 179.9° |
| C11 | C12 | C16 | C13 | 126.8° | 119.8° |
| C11 | C12 | C16 | H10 | 116.2° | 120.0° |
| C11 | C12 | C13 | H10 | 115.1° | 120.0° |
| C11 | C12 | C13 | C14 | 56.8° | 61.4° |
| C11 | C12 | C16 | C21 | 54.8° | 60.0° |
| C11 | C12 | C13 | H11 | 176.7° | 178.6° |
| C11 | C12 | C13 | H12 | 63.2° | 58.6° |
| C12 | C11 | H8 | H9 | 120.7° | 120.4° |
| C16 | C12 | C13 | H10 | 117.2° | 120.1° |
| C16 | C12 | C13 | C14 | 175.5° | 178.7° |
| C12 | C16 | C21 | C20 | 175.1° | 179.9° |
| C16 | C12 | C13 | H11 | 55.5° | 58.7° |
| C16 | C12 | C13 | H12 | 64.6° | 61.3° |
| C12 | C16 | C17 | H17 | 1.2° | 0.2° |
| C12 | C16 | C21 | H21 | 4.9° | 0.0° |
| C16 | C12 | C11 | H8 | 55.2° | 65.6° |
| C16 | C12 | C11 | H9 | 65.3° | 54.7° |
| C12 | C13 | C14 | C15 | 59.4° | 61.4° |
| C12 | C13 | C14 | H11 | 119.9° | 120.0° |
| C12 | C13 | C14 | H12 | 119.9° | 120.1° |
| C13 | C12 | C16 | C21 | 72.0° | 59.8° |
| C12 | C13 | H11 | H12 | 120.2° | 120.1° |
| C13 | C12 | C11 | H8 | 176.1° | 174.5° |
| C13 | C12 | C11 | H9 | 63.4° | 65.2° |
| C12 | C13 | C14 | H14 | 179.0° | 58.6° |
| C12 | C13 | C14 | H13 | 60.2° | 178.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 2.7° | 0.1° |
| C19 | C18 | C17 | H17 | 176.4° | 179.8° |
| C18 | C19 | C20 | H20 | 177.4° | 179.9° |
| C15 | C14 | C13 | H14 | 119.6° | 120.0° |
| C15 | C14 | C13 | H13 | 119.6° | 119.9° |
| C15 | C14 | C13 | H11 | 179.3° | 178.6° |
| C15 | C14 | C13 | H12 | 60.5° | 58.7° |
| C14 | C15 | H16 | H15 | 120.9° | 120.5° |
| C15 | C14 | H14 | H13 | 121.2° | 120.0° |
| C14 | C13 | H11 | H12 | 120.2° | 119.9° |
| C13 | C14 | C15 | H16 | 56.0° | 65.1° |
| C13 | C14 | C15 | H15 | 176.6° | 174.5° |
| C14 | C13 | C12 | H10 | 58.3° | 58.6° |
| C13 | C14 | H14 | H13 | 121.1° | 120.1° |
| C16 | C21 | C20 | C19 | 3.7° | 0.1° |
| C16 | C21 | C20 | H21 | 180.0° | 179.9° |
| C21 | C16 | C17 | H17 | 177.4° | 179.8° |
| C16 | C21 | C20 | H20 | 176.4° | 179.9° |
| C21 | C16 | C12 | H10 | 171.1° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 176.4° | 180.0° |
| C20 | C19 | C18 | H18 | 179.0° | 180.0° |
| C21 | C20 | C19 | H19 | 177.4° | 180.0° |
| H2 | C4 | C5 | H3 | 1.2° | 0.0° |
| H3 | C5 | C6 | H4 | 1.9° | 0.0° |
| H4 | C6 | C1 | H1 | 4.0° | 0.3° |
| H5 | C8 | C9 | H7 | 144.9° | 121.8° |
| H6 | C8 | C9 | H7 | 23.0° | 0.3° |
| H11 | C13 | C12 | H10 | 61.7° | 61.4° |
| H11 | C13 | C14 | H14 | 61.1° | 61.4° |
| H11 | C13 | C14 | H13 | 59.7° | 58.7° |
| H12 | C13 | C12 | H10 | 178.2° | 178.6° |
| H12 | C13 | C14 | H14 | 59.1° | 178.7° |
| H12 | C13 | C14 | H13 | 179.8° | 61.2° |
| H16 | C15 | C14 | H14 | 63.6° | 174.9° |
| H16 | C15 | C14 | H13 | 175.6° | 54.8° |
| H15 | C15 | C14 | H14 | 57.0° | 54.5° |
| H15 | C15 | C14 | H13 | 63.8° | 65.6° |
| H17 | C17 | C18 | H18 | 3.6° | 0.2° |
| H20 | C20 | C21 | H21 | 3.6° | 0.1° |
| H20 | C20 | C19 | H19 | 2.6° | 0.1° |
| H8 | C11 | C12 | H10 | 61.2° | 54.4° |
| H9 | C11 | C12 | H10 | 178.4° | 174.8° |
| H18 | C18 | C19 | H19 | 1.0° | 0.0° |
