A1H90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O3 | sing | 1.43Å | 1.43Å | |
| CL2 | C18 | sing | 1.74Å | 1.73Å | |
| CL1 | C16 | sing | 1.74Å | 1.73Å | |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C21 | sing | 1.36Å | 1.37Å | |
| C12 | N4 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O2 | sing | 1.36Å | 1.36Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| O2 | C15 | sing | 1.43Å | 1.43Å | |
| N4 | C11 | sing | 1.38Å | 1.36Å | |
| C20 | C21 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C19 | sing | 1.42Å | 1.44Å | Aromatic |
| C11 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| C19 | C9 | doub | 1.42Å | 1.41Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.49Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C7 | O1 | sing | 1.36Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| N3 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N2 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C10 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.08Å | 1.08Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| C17 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O3 | C21 | 117.7° | 117.0° |
| O3 | C22 | H14 | 109.5° | 109.5° |
| O3 | C22 | H15 | 109.5° | 109.4° |
| O3 | C22 | H16 | 109.5° | 109.4° |
| CL2 | C18 | C17 | 118.7° | 120.0° |
| CL2 | C18 | C12 | 120.0° | 120.0° |
| CL1 | C16 | C17 | 119.1° | 120.0° |
| CL1 | C16 | C14 | 119.5° | 119.9° |
| C16 | C17 | C18 | 119.2° | 120.1° |
| C17 | C16 | C14 | 121.3° | 120.1° |
| C16 | C17 | H27 | 120.4° | 119.9° |
| C17 | C18 | C12 | 121.1° | 120.0° |
| C18 | C17 | H27 | 120.4° | 120.0° |
| C16 | C14 | O2 | 116.5° | 120.0° |
| C16 | C14 | C13 | 118.5° | 120.0° |
| C18 | C12 | N4 | 118.7° | 120.0° |
| C18 | C12 | C13 | 118.5° | 119.9° |
| O3 | C21 | C20 | 126.7° | 119.7° |
| O3 | C21 | C7 | 113.0° | 119.6° |
| N4 | C12 | C13 | 122.0° | 120.1° |
| C12 | N4 | C11 | 125.5° | 120.0° |
| C12 | N4 | H26 | 117.2° | 120.1° |
| C12 | C13 | C14 | 120.8° | 119.9° |
| C12 | C13 | H9 | 119.6° | 120.0° |
| O2 | C14 | C13 | 125.0° | 120.0° |
| C14 | O2 | C15 | 118.8° | 117.0° |
| C14 | C13 | H9 | 119.6° | 120.1° |
| C4 | C3 | N1 | 114.5° | 109.5° |
| C4 | C3 | H6 | 108.2° | 109.5° |
| C4 | C3 | H7 | 108.2° | 109.5° |
| C3 | C4 | H17 | 109.5° | 109.5° |
| C3 | C4 | H18 | 109.5° | 109.4° |
| C3 | C4 | H19 | 109.5° | 109.5° |
| O2 | C15 | H10 | 109.5° | 109.5° |
| O2 | C15 | H11 | 109.5° | 109.5° |
| O2 | C15 | H12 | 109.5° | 109.5° |
| N4 | C11 | C19 | 120.8° | 120.9° |
| N4 | C11 | N3 | 117.5° | 120.9° |
| C11 | N4 | H26 | 117.3° | 120.0° |
| C21 | C20 | C19 | 120.5° | 119.7° |
| C20 | C21 | C7 | 120.2° | 120.7° |
| C21 | C20 | H13 | 119.7° | 120.1° |
| C20 | C19 | C11 | 126.0° | 121.9° |
| C20 | C19 | C9 | 118.5° | 119.9° |
| C19 | C20 | H13 | 119.8° | 120.2° |
| C21 | C7 | O1 | 113.4° | 119.7° |
| C21 | C7 | C8 | 120.0° | 120.7° |
| C19 | C11 | N3 | 121.6° | 118.2° |
| C11 | C19 | C9 | 115.5° | 118.2° |
| C11 | N3 | C10 | 116.8° | 121.5° |
| C19 | C9 | C8 | 120.1° | 119.4° |
| C19 | C9 | N2 | 121.9° | 118.7° |
| C3 | N1 | C2 | 108.6° | 111.0° |
| C3 | N1 | C5 | 113.3° | 111.0° |
| N1 | C3 | H6 | 108.2° | 109.5° |
| N1 | C3 | H7 | 108.2° | 109.5° |
| N1 | C2 | C1 | 115.2° | 109.5° |
| C2 | N1 | C5 | 111.2° | 111.0° |
| N1 | C2 | H4 | 108.0° | 109.5° |
| N1 | C2 | H5 | 108.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| C1 | C2 | H5 | 108.0° | 109.5° |
| N1 | C5 | C6 | 116.2° | 109.5° |
| N1 | C5 | H20 | 107.8° | 109.5° |
| N1 | C5 | H21 | 107.8° | 109.5° |
| O1 | C7 | C8 | 126.6° | 119.6° |
| C7 | O1 | C6 | 121.8° | 117.0° |
| C7 | C8 | C9 | 120.6° | 119.5° |
| C7 | C8 | H25 | 119.7° | 120.2° |
| O1 | C6 | C5 | 108.1° | 109.5° |
| O1 | C6 | H22 | 109.8° | 109.5° |
| O1 | C6 | H23 | 109.8° | 109.4° |
| N3 | C10 | N2 | 128.5° | 122.9° |
| N3 | C10 | H8 | 115.8° | 118.6° |
| C8 | C9 | N2 | 117.9° | 121.8° |
| C9 | C8 | H25 | 119.7° | 120.3° |
| C9 | N2 | C10 | 115.7° | 120.5° |
| C6 | C5 | H20 | 107.7° | 109.4° |
| C6 | C5 | H21 | 107.8° | 109.5° |
| C5 | C6 | H22 | 109.8° | 109.5° |
| C5 | C6 | H23 | 109.8° | 109.5° |
| N2 | C10 | H8 | 115.8° | 118.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.4° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H16 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.4° | 109.5° |
| H17 | C4 | H19 | 109.5° | 109.5° |
| H18 | C4 | H19 | 109.4° | 109.4° |
| H20 | C5 | H21 | 109.5° | 109.4° |
| H22 | C6 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O3 | C21 | C20 | 6.3° | 0.0° |
| C22 | O3 | C21 | C7 | 171.5° | 180.0° |
| O3 | C22 | H14 | H15 | 120.0° | 120.0° |
| O3 | C22 | H14 | H16 | 120.0° | 120.0° |
| O3 | C22 | H15 | H16 | 120.0° | 119.9° |
| CL2 | C18 | C17 | C16 | 178.5° | 180.0° |
| CL2 | C18 | C17 | C12 | 175.4° | 179.5° |
| CL2 | C18 | C12 | N4 | 7.1° | 0.2° |
| CL2 | C18 | C12 | C13 | 177.1° | 180.0° |
| CL2 | C18 | C17 | H27 | 1.5° | 0.3° |
| CL1 | C16 | C17 | C14 | 177.5° | 180.0° |
| CL1 | C16 | C17 | C18 | 178.2° | 179.7° |
| CL1 | C16 | C14 | O2 | 2.6° | 0.0° |
| CL1 | C16 | C14 | C13 | 177.4° | 180.0° |
| CL1 | C16 | C17 | H27 | 1.8° | 0.0° |
| C16 | C17 | C18 | H27 | 180.0° | 179.7° |
| C16 | C17 | C18 | C12 | 3.1° | 0.6° |
| C17 | C16 | C14 | O2 | 179.9° | 180.0° |
| C17 | C16 | C14 | C13 | 0.1° | 0.0° |
| C18 | C17 | C16 | C14 | 0.7° | 0.3° |
| C17 | C18 | C12 | N4 | 177.6° | 179.7° |
| C17 | C18 | C12 | C13 | 7.6° | 0.6° |
| C16 | C14 | C13 | C12 | 4.7° | 0.0° |
| C16 | C14 | O2 | C13 | 180.0° | 180.0° |
| C16 | C14 | O2 | C15 | 173.0° | 180.0° |
| C16 | C14 | C13 | H9 | 175.3° | 180.0° |
| C14 | C16 | C17 | H27 | 179.3° | 180.0° |
| C18 | C12 | N4 | C13 | 169.7° | 179.7° |
| C18 | C12 | C13 | C14 | 8.4° | 0.3° |
| C18 | C12 | N4 | C11 | 131.1° | 155.9° |
| C18 | C12 | C13 | H9 | 171.6° | 179.7° |
| C18 | C12 | N4 | H26 | 48.9° | 24.1° |
| C12 | C18 | C17 | H27 | 176.9° | 179.7° |
| O3 | C21 | C20 | C7 | 177.7° | 179.9° |
| O3 | C21 | C20 | C19 | 178.9° | 179.9° |
| O3 | C21 | C7 | O1 | 2.1° | 0.0° |
| O3 | C21 | C7 | C8 | 179.2° | 179.7° |
| O3 | C21 | C20 | H13 | 1.1° | 0.1° |
| C21 | O3 | C22 | H14 | 180.0° | 60.0° |
| C21 | O3 | C22 | H15 | 60.0° | 60.1° |
| C21 | O3 | C22 | H16 | 60.0° | 180.0° |
| N4 | C12 | C13 | C14 | 178.1° | 180.0° |
| C12 | N4 | C11 | H26 | 180.0° | 180.0° |
| C12 | N4 | C11 | C19 | 174.1° | 174.3° |
| C12 | N4 | C11 | N3 | 8.2° | 6.2° |
| N4 | C12 | C13 | H9 | 1.9° | 0.0° |
| C12 | C13 | C14 | O2 | 175.3° | 180.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | N4 | C11 | 38.6° | 23.9° |
| C13 | C12 | N4 | H26 | 141.4° | 156.2° |
| O2 | C14 | C13 | H9 | 4.7° | 0.0° |
| C14 | O2 | C15 | H10 | 180.0° | 59.9° |
| C14 | O2 | C15 | H11 | 60.0° | 60.0° |
| C14 | O2 | C15 | H12 | 60.0° | 180.0° |
| C13 | C14 | O2 | C15 | 7.0° | 0.0° |
| C4 | C3 | N1 | H6 | 120.7° | 120.0° |
| C4 | C3 | N1 | H7 | 120.7° | 120.0° |
| C4 | C3 | N1 | C2 | 76.4° | 66.0° |
| C4 | C3 | N1 | C5 | 159.5° | 170.0° |
| C4 | C3 | H6 | H7 | 117.7° | 120.0° |
| C3 | C4 | H17 | H18 | 120.0° | 120.0° |
| C3 | C4 | H17 | H19 | 120.0° | 120.0° |
| C3 | C4 | H18 | H19 | 120.0° | 120.0° |
| O2 | C15 | H10 | H11 | 120.0° | 120.0° |
| O2 | C15 | H10 | H12 | 120.0° | 120.0° |
| O2 | C15 | H11 | H12 | 120.0° | 120.0° |
| N4 | C11 | C19 | C20 | 1.9° | 0.3° |
| N4 | C11 | C19 | N3 | 177.6° | 179.5° |
| N4 | C11 | C19 | C9 | 180.0° | 179.9° |
| N4 | C11 | N3 | C10 | 178.3° | 179.9° |
| C21 | C20 | C19 | H13 | 180.0° | 179.9° |
| C21 | C20 | C19 | C11 | 178.4° | 180.0° |
| C21 | C20 | C19 | C9 | 0.4° | 0.4° |
| C20 | C21 | C7 | O1 | 179.9° | 179.9° |
| C20 | C21 | C7 | C8 | 1.2° | 0.2° |
| C19 | C20 | C21 | C7 | 1.2° | 0.1° |
| C20 | C19 | C11 | C9 | 178.1° | 179.6° |
| C20 | C19 | C11 | N3 | 179.5° | 179.8° |
| C20 | C19 | C9 | C8 | 1.9° | 0.3° |
| C20 | C19 | C9 | N2 | 179.0° | 179.9° |
| C21 | C7 | O1 | C8 | 178.6° | 179.8° |
| C21 | C7 | O1 | C6 | 175.2° | 179.8° |
| C21 | C7 | C8 | C9 | 0.3° | 0.2° |
| C7 | C21 | C20 | H13 | 178.8° | 180.0° |
| C21 | C7 | C8 | H25 | 179.7° | 179.8° |
| C19 | C11 | N3 | C10 | 0.6° | 0.6° |
| C11 | C19 | C9 | C8 | 179.8° | 180.0° |
| C11 | C19 | C9 | N2 | 2.7° | 0.3° |
| C11 | C19 | C20 | H13 | 1.6° | 0.1° |
| C19 | C11 | N4 | H26 | 5.8° | 5.7° |
| N3 | C11 | C19 | C9 | 2.4° | 0.6° |
| C11 | N3 | C10 | N2 | 1.2° | 0.3° |
| C11 | N3 | C10 | H8 | 178.8° | 179.7° |
| N3 | C11 | N4 | H26 | 171.8° | 173.8° |
| C19 | C9 | C8 | C7 | 1.9° | 0.0° |
| C19 | C9 | C8 | N2 | 177.2° | 179.7° |
| C19 | C9 | N2 | C10 | 1.2° | 0.0° |
| C9 | C19 | C20 | H13 | 179.6° | 179.7° |
| C19 | C9 | C8 | H25 | 178.1° | 180.0° |
| C3 | N1 | C2 | C5 | 125.3° | 124.0° |
| C3 | N1 | C2 | C1 | 178.2° | 55.8° |
| C3 | N1 | C5 | C6 | 60.2° | 160.6° |
| C3 | N1 | C2 | H4 | 60.9° | 175.8° |
| C3 | N1 | C2 | H5 | 57.4° | 64.2° |
| N1 | C3 | H6 | H7 | 117.7° | 120.0° |
| N1 | C3 | C4 | H17 | 180.0° | 60.0° |
| N1 | C3 | C4 | H18 | 60.0° | 60.0° |
| N1 | C3 | C4 | H19 | 60.0° | 180.0° |
| C3 | N1 | C5 | H20 | 178.9° | 79.5° |
| C3 | N1 | C5 | H21 | 60.8° | 40.5° |
| N1 | C2 | C1 | H4 | 120.8° | 120.1° |
| N1 | C2 | C1 | H5 | 120.8° | 120.0° |
| C2 | N1 | C5 | C6 | 177.2° | 75.5° |
| N1 | C2 | C1 | H1 | 180.0° | 64.2° |
| N1 | C2 | C1 | H2 | 60.0° | 55.9° |
| N1 | C2 | C1 | H3 | 60.0° | 175.8° |
| N1 | C2 | H4 | H5 | 117.4° | 120.0° |
| C2 | N1 | C3 | H6 | 44.3° | 174.0° |
| C2 | N1 | C3 | H7 | 162.9° | 53.9° |
| C2 | N1 | C5 | H20 | 56.3° | 44.5° |
| C2 | N1 | C5 | H21 | 61.8° | 164.5° |
| C1 | C2 | N1 | C5 | 53.0° | 68.2° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 117.4° | 120.0° |
| N1 | C5 | C6 | O1 | 62.6° | 65.3° |
| N1 | C5 | C6 | H20 | 121.0° | 120.0° |
| N1 | C5 | C6 | H21 | 121.0° | 120.0° |
| C5 | N1 | C2 | H4 | 173.8° | 51.9° |
| C5 | N1 | C2 | H5 | 67.9° | 171.9° |
| C5 | N1 | C3 | H6 | 79.7° | 50.0° |
| C5 | N1 | C3 | H7 | 38.8° | 70.0° |
| N1 | C5 | H20 | H21 | 117.0° | 120.0° |
| N1 | C5 | C6 | H22 | 57.2° | 174.7° |
| N1 | C5 | C6 | H23 | 177.7° | 54.7° |
| O1 | C7 | C8 | C9 | 178.1° | 180.0° |
| C7 | O1 | C6 | C5 | 168.1° | 180.0° |
| C7 | O1 | C6 | H22 | 72.1° | 60.0° |
| C7 | O1 | C6 | H23 | 48.4° | 60.0° |
| O1 | C7 | C8 | H25 | 1.8° | 0.0° |
| C8 | C7 | O1 | C6 | 3.3° | 0.0° |
| C7 | C8 | C9 | H25 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 179.2° | 179.7° |
| O1 | C6 | C5 | H22 | 119.8° | 120.0° |
| O1 | C6 | C5 | H23 | 119.8° | 119.9° |
| O1 | C6 | C5 | H20 | 58.4° | 174.7° |
| O1 | C6 | C5 | H21 | 176.4° | 54.8° |
| O1 | C6 | H22 | H23 | 120.6° | 119.9° |
| N3 | C10 | N2 | C9 | 0.9° | 0.0° |
| N3 | C10 | N2 | H8 | 180.0° | 180.0° |
| C8 | C9 | N2 | C10 | 178.4° | 179.7° |
| C9 | N2 | C10 | H8 | 179.1° | 180.0° |
| N2 | C9 | C8 | H25 | 0.9° | 0.2° |
| C6 | C5 | H20 | H21 | 116.9° | 119.9° |
| C5 | C6 | H22 | H23 | 120.6° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.2° | 55.9° |
| H1 | C1 | C2 | H5 | 59.2° | 175.8° |
| H2 | C1 | C2 | H4 | 179.2° | 175.9° |
| H2 | C1 | C2 | H5 | 60.8° | 64.1° |
| H3 | C1 | C2 | H4 | 60.8° | 64.1° |
| H3 | C1 | C2 | H5 | 179.1° | 55.8° |
| H6 | C3 | C4 | H17 | 59.3° | 60.0° |
| H6 | C3 | C4 | H18 | 60.7° | 180.0° |
| H6 | C3 | C4 | H19 | 179.3° | 60.1° |
| H7 | C3 | C4 | H17 | 59.3° | 180.0° |
| H7 | C3 | C4 | H18 | 179.3° | 60.0° |
| H7 | C3 | C4 | H19 | 60.7° | 60.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H14 | C22 | H15 | H16 | 120.0° | 120.0° |
| H17 | C4 | H18 | H19 | 120.0° | 120.0° |
| H20 | C5 | C6 | H22 | 178.2° | 54.7° |
| H20 | C5 | C6 | H23 | 61.4° | 65.4° |
| H21 | C5 | C6 | H22 | 63.8° | 65.2° |
| H21 | C5 | C6 | H23 | 56.7° | 174.7° |
