A1ARX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.40Å | 1.45Å | |
| C1 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.40Å | |
| C2 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C20 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C10 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.74Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | CL2 | sing | 1.74Å | 1.73Å | |
| C18 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.50Å | |
| C21 | O2 | sing | 1.34Å | 1.34Å | |
| C21 | O3 | doub | 1.21Å | 1.21Å | |
| O2 | C22 | sing | 1.45Å | 1.46Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C16 | 124.1° | 120.4° |
| N1 | C1 | C19 | 118.4° | 120.5° |
| C1 | N1 | C2 | 117.8° | 120.0° |
| C1 | N1 | C3 | 117.1° | 120.0° |
| C16 | C1 | C19 | 117.5° | 119.1° |
| C1 | C16 | C17 | 118.1° | 118.3° |
| C1 | C16 | H9 | 121.0° | 120.9° |
| C1 | C19 | N2 | 124.5° | 120.7° |
| C1 | C19 | H11 | 117.7° | 119.7° |
| C2 | N1 | C3 | 125.1° | 120.0° |
| N1 | C2 | C5 | 122.0° | 120.0° |
| N1 | C2 | C9 | 119.4° | 120.0° |
| N1 | C3 | C4 | 124.6° | 120.0° |
| N1 | C3 | O1 | 119.3° | 120.0° |
| C5 | C2 | C9 | 118.6° | 120.0° |
| C2 | C5 | C6 | 120.4° | 119.8° |
| C2 | C5 | H1 | 119.8° | 120.1° |
| C2 | C9 | C8 | 121.4° | 120.2° |
| C2 | C9 | H4 | 119.3° | 119.9° |
| C4 | C3 | O1 | 116.0° | 120.0° |
| C3 | C4 | C20 | 118.8° | 109.5° |
| C3 | C4 | H17 | 107.1° | 109.5° |
| C3 | C4 | H18 | 107.1° | 109.5° |
| C4 | C20 | C21 | 118.0° | 109.5° |
| C20 | C4 | H17 | 107.1° | 109.4° |
| C20 | C4 | H18 | 107.1° | 109.4° |
| C4 | C20 | H13 | 107.3° | 109.5° |
| C4 | C20 | H12 | 107.3° | 109.4° |
| C5 | C6 | C7 | 119.7° | 119.8° |
| C5 | C6 | C10 | 119.8° | 120.1° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C7 | C6 | C10 | 120.5° | 120.1° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H2 | 119.9° | 120.0° |
| C6 | C10 | C11 | 120.3° | 120.1° |
| C6 | C10 | C15 | 121.6° | 120.1° |
| C7 | C8 | C9 | 119.8° | 120.2° |
| C8 | C7 | H2 | 119.9° | 119.9° |
| C7 | C8 | H3 | 120.1° | 119.9° |
| C9 | C8 | H3 | 120.1° | 119.9° |
| C8 | C9 | H4 | 119.3° | 119.9° |
| C11 | C10 | C15 | 118.1° | 119.8° |
| C10 | C11 | C12 | 120.4° | 119.8° |
| C10 | C11 | H5 | 119.8° | 120.1° |
| C10 | C15 | C14 | 120.8° | 119.9° |
| C10 | C15 | H8 | 119.6° | 120.1° |
| C11 | C12 | C13 | 121.5° | 120.1° |
| C11 | C12 | CL1 | 118.0° | 119.9° |
| C12 | C11 | H5 | 119.8° | 120.1° |
| C13 | C12 | CL1 | 120.6° | 120.0° |
| C12 | C13 | C14 | 118.5° | 120.3° |
| C12 | C13 | H6 | 120.7° | 119.8° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C14 | C13 | H6 | 120.8° | 119.9° |
| C13 | C14 | H7 | 119.6° | 120.0° |
| C14 | C15 | H8 | 119.6° | 120.0° |
| C15 | C14 | H7 | 119.6° | 119.9° |
| C16 | C17 | C18 | 120.5° | 119.2° |
| C16 | C17 | CL2 | 120.2° | 120.4° |
| C17 | C16 | H9 | 121.0° | 120.8° |
| C18 | C17 | CL2 | 119.2° | 120.4° |
| C17 | C18 | N2 | 122.4° | 120.9° |
| C17 | C18 | H10 | 118.8° | 119.6° |
| C18 | N2 | C19 | 117.0° | 121.8° |
| N2 | C18 | H10 | 118.8° | 119.6° |
| N2 | C19 | H11 | 117.8° | 119.7° |
| C20 | C21 | O2 | 112.6° | 120.0° |
| C20 | C21 | O3 | 122.4° | 120.0° |
| C21 | C20 | H13 | 107.3° | 109.5° |
| C21 | C20 | H12 | 107.3° | 109.5° |
| O2 | C21 | O3 | 124.9° | 120.0° |
| C21 | O2 | C22 | 119.5° | 117.0° |
| O2 | C22 | H16 | 109.5° | 109.5° |
| O2 | C22 | H14 | 109.4° | 109.5° |
| O2 | C22 | H15 | 109.5° | 109.5° |
| H17 | C4 | H18 | 109.4° | 109.5° |
| H13 | C20 | H12 | 109.5° | 109.4° |
| H16 | C22 | H14 | 109.4° | 109.5° |
| H16 | C22 | H15 | 109.5° | 109.4° |
| H14 | C22 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C16 | C19 | 180.0° | 179.5° |
| C1 | N1 | C2 | C3 | 180.0° | 179.7° |
| C1 | N1 | C2 | C5 | 89.5° | 68.0° |
| C1 | N1 | C2 | C9 | 89.8° | 112.5° |
| C1 | N1 | C3 | C4 | 176.6° | 5.4° |
| C1 | N1 | C3 | O1 | 1.1° | 174.5° |
| N1 | C1 | C16 | C17 | 179.8° | 179.9° |
| N1 | C1 | C19 | N2 | 179.8° | 179.8° |
| N1 | C1 | C16 | H9 | 0.1° | 0.0° |
| N1 | C1 | C19 | H11 | 0.2° | 0.0° |
| C16 | C1 | N1 | C2 | 59.6° | 111.9° |
| C16 | C1 | N1 | C3 | 120.4° | 68.4° |
| C1 | C16 | C17 | H9 | 180.0° | 180.0° |
| C1 | C16 | C17 | C18 | 0.3° | 0.0° |
| C1 | C16 | C17 | CL2 | 179.7° | 179.7° |
| C16 | C1 | C19 | N2 | 0.2° | 0.8° |
| C16 | C1 | C19 | H11 | 179.8° | 179.5° |
| C19 | C1 | N1 | C2 | 120.4° | 68.7° |
| C19 | C1 | N1 | C3 | 59.6° | 111.0° |
| C19 | C1 | C16 | C17 | 0.2° | 0.5° |
| C1 | C19 | N2 | C18 | 0.3° | 0.5° |
| C1 | C19 | N2 | H11 | 180.0° | 179.7° |
| C19 | C1 | C16 | H9 | 179.9° | 179.5° |
| N1 | C2 | C5 | C9 | 179.3° | 179.6° |
| C2 | N1 | C3 | C4 | 3.4° | 174.9° |
| C2 | N1 | C3 | O1 | 179.0° | 5.2° |
| N1 | C2 | C5 | C6 | 179.8° | 180.0° |
| N1 | C2 | C9 | C8 | 179.7° | 179.9° |
| N1 | C2 | C5 | H1 | 0.1° | 0.2° |
| N1 | C2 | C9 | H4 | 0.3° | 0.2° |
| C3 | N1 | C2 | C5 | 90.5° | 112.3° |
| C3 | N1 | C2 | C9 | 90.2° | 67.2° |
| N1 | C3 | C4 | O1 | 175.7° | 179.9° |
| N1 | C3 | C4 | C20 | 54.3° | 178.5° |
| N1 | C3 | C4 | H17 | 175.6° | 58.6° |
| N1 | C3 | C4 | H18 | 67.1° | 61.5° |
| C2 | C5 | C6 | H1 | 180.0° | 179.8° |
| C2 | C5 | C6 | C7 | 0.6° | 0.2° |
| C2 | C5 | C6 | C10 | 179.8° | 179.8° |
| C5 | C2 | C9 | C8 | 0.4° | 0.5° |
| C5 | C2 | C9 | H4 | 179.6° | 179.8° |
| C9 | C2 | C5 | C6 | 0.5° | 0.5° |
| C2 | C9 | C8 | C7 | 0.4° | 0.3° |
| C2 | C9 | C8 | H4 | 180.0° | 179.7° |
| C9 | C2 | C5 | H1 | 179.4° | 179.8° |
| C2 | C9 | C8 | H3 | 179.6° | 179.8° |
| C3 | C4 | C20 | H17 | 121.3° | 120.0° |
| C3 | C4 | C20 | H18 | 121.3° | 120.0° |
| C3 | C4 | C20 | C21 | 153.1° | 180.0° |
| C3 | C4 | H17 | H18 | 115.8° | 120.1° |
| C3 | C4 | C20 | H13 | 85.7° | 59.9° |
| C3 | C4 | C20 | H12 | 31.8° | 60.0° |
| O1 | C3 | C4 | C20 | 130.1° | 1.5° |
| O1 | C3 | C4 | H17 | 8.7° | 121.5° |
| O1 | C3 | C4 | H18 | 108.6° | 118.4° |
| C4 | C20 | C21 | H13 | 121.2° | 120.0° |
| C4 | C20 | C21 | H12 | 121.2° | 120.0° |
| C4 | C20 | C21 | O2 | 117.1° | 180.0° |
| C4 | C20 | C21 | O3 | 63.5° | 0.0° |
| C20 | C4 | H17 | H18 | 115.8° | 119.9° |
| C4 | C20 | H13 | H12 | 116.1° | 119.9° |
| C5 | C6 | C7 | C10 | 179.1° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C10 | C11 | 29.9° | 180.0° |
| C5 | C6 | C10 | C15 | 149.4° | 0.3° |
| C5 | C6 | C7 | H2 | 179.4° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C7 | C6 | C10 | C11 | 151.0° | 0.1° |
| C7 | C6 | C10 | C15 | 29.7° | 179.8° |
| C7 | C6 | C5 | H1 | 179.4° | 180.0° |
| C6 | C7 | C8 | H3 | 179.5° | 179.9° |
| C10 | C6 | C7 | C8 | 179.7° | 180.0° |
| C6 | C10 | C11 | C15 | 179.3° | 179.7° |
| C6 | C10 | C11 | C12 | 179.3° | 180.0° |
| C6 | C10 | C15 | C14 | 179.4° | 180.0° |
| C10 | C6 | C5 | H1 | 0.2° | 0.0° |
| C10 | C6 | C7 | H2 | 0.3° | 0.0° |
| C6 | C10 | C15 | H8 | 0.6° | 0.0° |
| C6 | C10 | C11 | H5 | 0.7° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H4 | 179.7° | 180.0° |
| C9 | C8 | C7 | H2 | 179.5° | 179.9° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | CL1 | 179.8° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | H8 | 179.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C10 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C10 | C11 | H5 | 180.0° | 179.7° |
| C10 | C15 | C14 | H7 | 180.0° | 179.8° |
| C11 | C12 | C13 | CL1 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C11 | C12 | C13 | H6 | 179.6° | 180.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.2° | 0.3° |
| C13 | C12 | C11 | H5 | 179.8° | 180.0° |
| C12 | C13 | C14 | H7 | 179.8° | 180.0° |
| CL1 | C12 | C13 | C14 | 179.7° | 179.8° |
| CL1 | C12 | C13 | H6 | 0.3° | 0.0° |
| CL1 | C12 | C11 | H5 | 0.2° | 0.1° |
| C13 | C14 | C15 | H7 | 180.0° | 179.8° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H6 | 179.8° | 180.0° |
| C16 | C17 | C18 | CL2 | 180.0° | 179.7° |
| C16 | C17 | C18 | N2 | 0.8° | 0.3° |
| C16 | C17 | C18 | H10 | 179.1° | 179.7° |
| C17 | C18 | N2 | H10 | 180.0° | 180.0° |
| C17 | C18 | N2 | C19 | 0.8° | 0.0° |
| C18 | C17 | C16 | H9 | 179.7° | 180.0° |
| CL2 | C17 | C18 | N2 | 179.2° | 179.9° |
| CL2 | C17 | C16 | H9 | 0.3° | 0.3° |
| CL2 | C17 | C18 | H10 | 0.8° | 0.0° |
| C18 | N2 | C19 | H11 | 179.7° | 179.7° |
| C19 | N2 | C18 | H10 | 179.2° | 180.0° |
| C20 | C21 | O2 | O3 | 179.4° | 180.0° |
| C20 | C21 | O2 | C22 | 19.1° | 180.0° |
| C21 | C20 | C4 | H17 | 31.7° | 60.0° |
| C21 | C20 | C4 | H18 | 85.6° | 60.0° |
| C21 | C20 | H13 | H12 | 116.1° | 120.0° |
| O2 | C21 | C20 | H13 | 121.7° | 60.0° |
| O2 | C21 | C20 | H12 | 4.1° | 60.0° |
| C21 | O2 | C22 | H16 | 180.0° | 60.0° |
| C21 | O2 | C22 | H14 | 60.0° | 60.0° |
| C21 | O2 | C22 | H15 | 60.0° | 179.9° |
| O3 | C21 | O2 | C22 | 161.5° | 0.0° |
| O3 | C21 | C20 | H13 | 57.7° | 120.0° |
| O3 | C21 | C20 | H12 | 175.3° | 120.0° |
| O2 | C22 | H16 | H14 | 120.0° | 120.0° |
| O2 | C22 | H16 | H15 | 120.0° | 119.9° |
| O2 | C22 | H14 | H15 | 120.0° | 120.0° |
| H17 | C4 | C20 | H13 | 153.0° | 60.1° |
| H17 | C4 | C20 | H12 | 89.5° | 180.0° |
| H18 | C4 | C20 | H13 | 35.6° | 180.0° |
| H18 | C4 | C20 | H12 | 153.2° | 60.0° |
| H2 | C7 | C8 | H3 | 0.5° | 0.1° |
| H3 | C8 | C9 | H4 | 0.4° | 0.1° |
| H6 | C13 | C14 | H7 | 0.2° | 0.2° |
| H8 | C15 | C14 | H7 | 0.0° | 0.3° |
| H16 | C22 | H14 | H15 | 120.0° | 120.0° |
