A1IHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C20 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | sing | 1.55Å | 1.51Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| O2 | C6 | sing | 1.43Å | 1.45Å | |
| O2 | C7 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C22 | sing | 1.54Å | 1.52Å | |
| C7 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| N1 | C22 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| C18 | N4 | doub | 1.34Å | 1.38Å | Aromatic |
| C18 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.37Å | |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| N4 | C17 | sing | 1.31Å | 1.31Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C2 | C1 | doub | 1.33Å | 1.32Å | |
| C17 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C10 | N2 | sing | 1.38Å | 1.37Å | |
| N2 | C11 | sing | 1.40Å | 1.41Å | |
| C11 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.74Å | |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O3 | C20 | 118.0° | 117.0° |
| O3 | C21 | H16 | 109.5° | 109.5° |
| O3 | C21 | H17 | 109.5° | 109.5° |
| O3 | C21 | H18 | 109.5° | 109.5° |
| O3 | C20 | C19 | 124.4° | 119.6° |
| O3 | C20 | C7 | 115.1° | 119.7° |
| C4 | C5 | C6 | 103.1° | 101.6° |
| C5 | C4 | N1 | 103.4° | 104.8° |
| C5 | C4 | H1 | 111.0° | 110.4° |
| C5 | C4 | H2 | 110.9° | 110.5° |
| C4 | C5 | H3 | 111.1° | 111.0° |
| C4 | C5 | H4 | 111.0° | 111.0° |
| C5 | C6 | O2 | 109.1° | 110.7° |
| C5 | C6 | C22 | 103.3° | 102.9° |
| C6 | C5 | H3 | 111.0° | 111.0° |
| C6 | C5 | H4 | 111.0° | 111.0° |
| C5 | C6 | H5 | 111.5° | 110.7° |
| C19 | C20 | C7 | 120.4° | 120.7° |
| C20 | C19 | C18 | 120.4° | 119.5° |
| C20 | C19 | H15 | 119.8° | 120.2° |
| C20 | C7 | O2 | 115.4° | 119.6° |
| C20 | C7 | C8 | 120.9° | 120.8° |
| C4 | N1 | C22 | 111.2° | 108.7° |
| C4 | N1 | C3 | 124.4° | 125.6° |
| N1 | C4 | H1 | 111.0° | 110.3° |
| N1 | C4 | H2 | 111.0° | 110.3° |
| C6 | O2 | C7 | 120.5° | 117.0° |
| O2 | C6 | C22 | 108.1° | 110.7° |
| O2 | C6 | H5 | 112.7° | 110.8° |
| O2 | C7 | C8 | 123.7° | 119.6° |
| C19 | C18 | N4 | 118.0° | 121.9° |
| C19 | C18 | C9 | 119.7° | 119.4° |
| C18 | C19 | H15 | 119.8° | 120.3° |
| C6 | C22 | N1 | 103.7° | 107.2° |
| C22 | C6 | H5 | 111.6° | 110.7° |
| C6 | C22 | H19 | 110.9° | 109.8° |
| C6 | C22 | H20 | 110.9° | 109.9° |
| C7 | C8 | C9 | 120.0° | 119.6° |
| C7 | C8 | H6 | 120.0° | 120.2° |
| C22 | N1 | C3 | 124.4° | 125.6° |
| N1 | C22 | H19 | 110.9° | 109.9° |
| N1 | C22 | H20 | 110.9° | 109.9° |
| N1 | C3 | O1 | 118.3° | 120.0° |
| N1 | C3 | C2 | 122.3° | 120.0° |
| O1 | C3 | C2 | 119.4° | 119.9° |
| N4 | C18 | C9 | 122.2° | 118.7° |
| C18 | N4 | C17 | 115.0° | 120.5° |
| C18 | C9 | C8 | 118.5° | 119.9° |
| C18 | C9 | C10 | 115.8° | 118.2° |
| C3 | C2 | C1 | 126.7° | 120.1° |
| C3 | C2 | H12 | 116.6° | 120.0° |
| C8 | C9 | C10 | 125.7° | 121.9° |
| C9 | C8 | H6 | 120.0° | 120.2° |
| N4 | C17 | N3 | 128.6° | 122.9° |
| N4 | C17 | H14 | 115.7° | 118.5° |
| C9 | C10 | N3 | 120.9° | 118.2° |
| C9 | C10 | N2 | 120.0° | 120.9° |
| C2 | C1 | H10 | 120.0° | 119.9° |
| C2 | C1 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | 116.7° | 119.9° |
| C17 | N3 | C10 | 117.4° | 121.5° |
| N3 | C17 | H14 | 115.7° | 118.6° |
| N3 | C10 | N2 | 119.1° | 120.9° |
| C10 | N2 | C11 | 126.3° | 120.0° |
| C10 | N2 | H9 | 116.8° | 119.9° |
| N2 | C11 | C16 | 118.6° | 120.1° |
| N2 | C11 | C12 | 121.9° | 120.1° |
| C11 | N2 | H9 | 116.9° | 120.0° |
| C16 | C11 | C12 | 119.5° | 119.9° |
| C11 | C16 | C15 | 119.9° | 120.0° |
| C11 | C16 | H13 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H7 | 119.7° | 120.0° |
| C16 | C15 | CL1 | 119.2° | 120.0° |
| C16 | C15 | C14 | 119.3° | 120.0° |
| C15 | C16 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | 118.6° | 120.1° |
| C13 | C12 | H7 | 119.7° | 120.0° |
| C12 | C13 | H8 | 120.7° | 120.0° |
| CL1 | C15 | C14 | 121.5° | 120.0° |
| C15 | C14 | C13 | 122.1° | 120.0° |
| C15 | C14 | F1 | 118.7° | 120.0° |
| C13 | C14 | F1 | 119.2° | 120.0° |
| C14 | C13 | H8 | 120.7° | 120.0° |
| H1 | C4 | H2 | 109.5° | 110.3° |
| H3 | C5 | H4 | 109.5° | 110.9° |
| H10 | C1 | H11 | 120.0° | 120.1° |
| H16 | C21 | H17 | 109.5° | 109.5° |
| H16 | C21 | H18 | 109.4° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | O3 | C20 | C19 | 10.4° | 0.0° |
| C21 | O3 | C20 | C7 | 167.6° | 179.4° |
| O3 | C21 | H16 | H17 | 120.0° | 120.0° |
| O3 | C21 | H16 | H18 | 120.0° | 120.0° |
| O3 | C21 | H17 | H18 | 120.0° | 120.0° |
| O3 | C20 | C19 | C7 | 177.9° | 179.4° |
| O3 | C20 | C7 | O2 | 1.3° | 0.3° |
| O3 | C20 | C19 | C18 | 178.1° | 180.0° |
| O3 | C20 | C7 | C8 | 178.8° | 180.0° |
| O3 | C20 | C19 | H15 | 1.9° | 0.3° |
| C20 | O3 | C21 | H16 | 180.0° | 60.0° |
| C20 | O3 | C21 | H17 | 60.0° | 60.0° |
| C20 | O3 | C21 | H18 | 60.0° | 180.0° |
| C4 | C5 | C6 | H3 | 119.0° | 118.1° |
| C4 | C5 | C6 | H4 | 119.0° | 118.1° |
| C5 | C4 | N1 | H1 | 119.0° | 118.8° |
| C5 | C4 | N1 | H2 | 119.0° | 119.0° |
| C4 | C5 | C6 | O2 | 154.2° | 153.9° |
| C4 | C5 | C6 | C22 | 39.4° | 35.5° |
| C5 | C4 | N1 | C22 | 15.6° | 24.1° |
| C5 | C4 | N1 | C3 | 162.5° | 155.9° |
| C5 | C4 | H1 | H2 | 122.8° | 122.4° |
| C4 | C5 | H3 | H4 | 122.9° | 123.9° |
| C4 | C5 | C6 | H5 | 80.6° | 82.8° |
| C6 | C5 | C4 | N1 | 33.5° | 37.0° |
| C5 | C6 | O2 | C22 | 111.7° | 113.5° |
| C5 | C6 | O2 | H5 | 124.5° | 123.3° |
| C5 | C6 | O2 | C7 | 150.8° | 157.3° |
| C5 | C6 | C22 | H5 | 120.0° | 118.3° |
| C5 | C6 | C22 | N1 | 29.5° | 22.2° |
| C6 | C5 | C4 | H1 | 152.5° | 155.8° |
| C6 | C5 | C4 | H2 | 85.5° | 81.9° |
| C6 | C5 | H3 | H4 | 122.9° | 123.9° |
| C5 | C6 | C22 | H19 | 148.6° | 141.6° |
| C5 | C6 | C22 | H20 | 89.6° | 97.3° |
| C19 | C20 | C7 | O2 | 179.4° | 179.7° |
| C20 | C19 | C18 | H15 | 180.0° | 179.6° |
| C19 | C20 | C7 | C8 | 0.8° | 0.6° |
| C20 | C19 | C18 | N4 | 177.3° | 179.7° |
| C20 | C19 | C18 | C9 | 1.1° | 0.3° |
| C20 | C7 | O2 | C6 | 146.4° | 174.5° |
| C20 | C7 | O2 | C8 | 179.8° | 179.6° |
| C7 | C20 | C19 | C18 | 0.2° | 0.6° |
| C20 | C7 | C8 | C9 | 0.0° | 0.3° |
| C20 | C7 | C8 | H6 | 180.0° | 179.7° |
| C7 | C20 | C19 | H15 | 179.8° | 179.7° |
| C4 | N1 | C22 | C6 | 8.9° | 1.1° |
| C4 | N1 | C22 | C3 | 178.1° | 179.9° |
| C4 | N1 | C3 | O1 | 28.6° | 180.0° |
| C4 | N1 | C3 | C2 | 153.4° | 0.1° |
| N1 | C4 | H1 | H2 | 122.8° | 122.2° |
| N1 | C4 | C5 | H3 | 152.5° | 155.1° |
| N1 | C4 | C5 | H4 | 85.4° | 81.1° |
| C4 | N1 | C22 | H19 | 127.9° | 118.3° |
| C4 | N1 | C22 | H20 | 110.2° | 120.5° |
| O2 | C6 | C22 | H5 | 124.5° | 123.3° |
| C6 | O2 | C7 | C8 | 33.5° | 5.8° |
| O2 | C6 | C22 | N1 | 145.1° | 140.5° |
| O2 | C6 | C5 | H3 | 86.8° | 88.1° |
| O2 | C6 | C5 | H4 | 35.3° | 35.7° |
| O2 | C6 | C22 | H19 | 95.9° | 100.0° |
| O2 | C6 | C22 | H20 | 26.0° | 21.1° |
| C7 | O2 | C6 | C22 | 97.5° | 89.2° |
| O2 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | O2 | C6 | H5 | 26.4° | 34.0° |
| O2 | C7 | C8 | H6 | 0.2° | 0.0° |
| C19 | C18 | N4 | C9 | 176.2° | 179.9° |
| C19 | C18 | C9 | C8 | 1.8° | 0.0° |
| C19 | C18 | N4 | C17 | 177.8° | 180.0° |
| C19 | C18 | C9 | C10 | 178.9° | 180.0° |
| C6 | C22 | N1 | H19 | 119.1° | 119.4° |
| C6 | C22 | N1 | H20 | 119.1° | 119.4° |
| C6 | C22 | N1 | C3 | 173.0° | 179.0° |
| C22 | C6 | C5 | H3 | 158.4° | 153.6° |
| C22 | C6 | C5 | H4 | 79.6° | 82.6° |
| C6 | C22 | H19 | H20 | 122.7° | 121.0° |
| C7 | C8 | C9 | C18 | 1.3° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.4° | 180.0° |
| C22 | N1 | C3 | O1 | 149.3° | 0.0° |
| C22 | N1 | C3 | C2 | 28.7° | 180.0° |
| C22 | N1 | C4 | H1 | 134.6° | 143.0° |
| C22 | N1 | C4 | H2 | 103.4° | 94.9° |
| N1 | C22 | C6 | H5 | 90.5° | 96.1° |
| N1 | C22 | H19 | H20 | 122.7° | 121.2° |
| N1 | C3 | O1 | C2 | 178.0° | 180.0° |
| N1 | C3 | C2 | C1 | 175.2° | 180.0° |
| C3 | N1 | C4 | H1 | 43.5° | 37.1° |
| C3 | N1 | C4 | H2 | 78.5° | 85.1° |
| N1 | C3 | C2 | H12 | 4.8° | 0.0° |
| C3 | N1 | C22 | H19 | 54.0° | 61.6° |
| C3 | N1 | C22 | H20 | 67.9° | 59.6° |
| O1 | C3 | C2 | C1 | 2.7° | 0.0° |
| O1 | C3 | C2 | H12 | 177.3° | 180.0° |
| N4 | C18 | C9 | C8 | 177.9° | 180.0° |
| N4 | C18 | C9 | C10 | 2.8° | 0.0° |
| C18 | N4 | C17 | N3 | 0.6° | 0.1° |
| C18 | N4 | C17 | H14 | 179.4° | 180.0° |
| N4 | C18 | C19 | H15 | 2.7° | 0.1° |
| C18 | C9 | C8 | C10 | 179.2° | 180.0° |
| C9 | C18 | N4 | C17 | 1.7° | 0.0° |
| C18 | C9 | C10 | N3 | 1.8° | 0.0° |
| C18 | C9 | C10 | N2 | 179.7° | 180.0° |
| C18 | C9 | C8 | H6 | 178.7° | 179.9° |
| C9 | C18 | C19 | H15 | 178.9° | 180.0° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 0.0° | 0.0° |
| C3 | C2 | C1 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | N3 | 179.0° | 180.0° |
| C8 | C9 | C10 | N2 | 0.5° | 0.0° |
| N4 | C17 | N3 | H14 | 180.0° | 180.0° |
| N4 | C17 | N3 | C10 | 1.5° | 0.1° |
| C9 | C10 | N3 | C17 | 0.1° | 0.1° |
| C9 | C10 | N3 | N2 | 178.5° | 179.9° |
| C9 | C10 | N2 | C11 | 164.7° | 174.3° |
| C10 | C9 | C8 | H6 | 0.5° | 0.0° |
| C9 | C10 | N2 | H9 | 15.2° | 5.7° |
| C2 | C1 | H10 | H11 | 180.0° | 180.0° |
| C17 | N3 | C10 | N2 | 178.3° | 180.0° |
| N3 | C10 | N2 | C11 | 16.8° | 5.7° |
| N3 | C10 | N2 | H9 | 163.2° | 174.3° |
| C10 | N3 | C17 | H14 | 178.5° | 180.0° |
| C10 | N2 | C11 | H9 | 180.0° | 180.0° |
| C10 | N2 | C11 | C16 | 45.5° | 34.0° |
| C10 | N2 | C11 | C12 | 133.1° | 145.7° |
| N2 | C11 | C16 | C12 | 178.6° | 179.7° |
| N2 | C11 | C16 | C15 | 179.4° | 180.0° |
| N2 | C11 | C12 | C13 | 179.2° | 180.0° |
| N2 | C11 | C12 | H7 | 0.8° | 0.2° |
| N2 | C11 | C16 | H13 | 0.7° | 0.2° |
| C11 | C16 | C15 | H13 | 180.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.6° | 0.2° |
| C11 | C16 | C15 | CL1 | 179.1° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C16 | C11 | C12 | H7 | 179.4° | 180.0° |
| C16 | C11 | N2 | H9 | 134.5° | 146.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.2° |
| C11 | C12 | C13 | H7 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H8 | 179.6° | 180.0° |
| C12 | C11 | N2 | H9 | 46.9° | 34.2° |
| C12 | C11 | C16 | H13 | 179.3° | 180.0° |
| C16 | C15 | CL1 | C14 | 178.9° | 180.0° |
| C16 | C15 | C14 | C13 | 1.3° | 0.3° |
| C16 | C15 | C14 | F1 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.3° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | F1 | 179.9° | 180.0° |
| CL1 | C15 | C14 | C13 | 179.9° | 179.7° |
| CL1 | C15 | C14 | F1 | 1.2° | 0.0° |
| CL1 | C15 | C16 | H13 | 0.9° | 0.2° |
| C15 | C14 | C13 | F1 | 178.7° | 179.7° |
| C15 | C14 | C13 | H8 | 178.6° | 179.7° |
| C14 | C15 | C16 | H13 | 179.8° | 179.8° |
| C14 | C13 | C12 | H7 | 179.5° | 179.8° |
| F1 | C14 | C13 | H8 | 0.1° | 0.0° |
| H1 | C4 | C5 | H3 | 88.5° | 86.1° |
| H1 | C4 | C5 | H4 | 33.6° | 37.8° |
| H2 | C4 | C5 | H3 | 33.5° | 36.2° |
| H2 | C4 | C5 | H4 | 155.5° | 160.1° |
| H3 | C5 | C6 | H5 | 38.4° | 35.2° |
| H4 | C5 | C6 | H5 | 160.4° | 159.1° |
| H5 | C6 | C22 | H19 | 28.6° | 23.3° |
| H5 | C6 | C22 | H20 | 150.5° | 144.4° |
| H7 | C12 | C13 | H8 | 0.5° | 0.2° |
| H10 | C1 | C2 | H12 | 180.0° | 180.0° |
| H11 | C1 | C2 | H12 | 0.0° | 0.0° |
| H16 | C21 | H17 | H18 | 120.0° | 120.0° |
