A9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O7 | sing | 1.43Å | 1.44Å | |
| O7 | C17 | sing | 1.36Å | 1.37Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.50Å | |
| O6 | C16 | sing | 1.36Å | 1.36Å | |
| O6 | C20 | sing | 1.43Å | 1.44Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N1 | sing | 1.46Å | 1.47Å | |
| C12 | S1 | sing | 1.81Å | 1.78Å | |
| N1 | C7 | sing | 1.34Å | 1.40Å | |
| N1 | C8 | sing | 1.35Å | 1.40Å | |
| O3 | C7 | doub | 1.22Å | 1.21Å | |
| O2 | C8 | doub | 1.21Å | 1.22Å | |
| C7 | C5 | sing | 1.47Å | 1.48Å | |
| C8 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.42Å | |
| C6 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| S1 | C14 | sing | 1.81Å | 1.76Å | |
| S1 | O5 | doub | 1.42Å | 1.43Å | |
| O1 | C9 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C9 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C4 | sing | 1.39Å | 1.42Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O7 | C17 | 117.2° | 117.0° |
| O7 | C22 | H22 | 109.5° | 109.5° |
| O7 | C22 | H23 | 109.5° | 109.5° |
| O7 | C22 | H24 | 109.5° | 109.5° |
| O7 | C17 | C18 | 125.7° | 120.1° |
| O7 | C17 | C16 | 114.9° | 120.1° |
| C18 | C17 | C16 | 119.3° | 119.8° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C17 | C18 | H14 | 120.0° | 120.0° |
| C17 | C16 | O6 | 115.1° | 120.1° |
| C17 | C16 | C15 | 120.3° | 119.9° |
| C21 | C20 | O6 | 106.7° | 109.5° |
| C21 | C20 | H17 | 110.2° | 109.5° |
| C21 | C20 | H18 | 110.2° | 109.5° |
| C20 | C21 | H19 | 109.5° | 109.5° |
| C20 | C21 | H20 | 109.5° | 109.5° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C16 | O6 | C20 | 116.8° | 117.0° |
| O6 | C16 | C15 | 124.6° | 120.1° |
| O6 | C20 | H17 | 110.2° | 109.4° |
| O6 | C20 | H18 | 110.2° | 109.5° |
| C18 | C19 | C13 | 120.9° | 120.2° |
| C19 | C18 | H14 | 120.0° | 120.0° |
| C18 | C19 | H15 | 119.6° | 119.9° |
| C16 | C15 | C13 | 120.6° | 120.0° |
| C16 | C15 | H13 | 119.7° | 120.0° |
| C19 | C13 | C15 | 118.8° | 120.2° |
| C19 | C13 | C11 | 120.5° | 119.9° |
| C13 | C19 | H15 | 119.5° | 119.9° |
| C15 | C13 | C11 | 120.6° | 119.9° |
| C13 | C15 | H13 | 119.7° | 120.0° |
| C13 | C11 | C12 | 115.4° | 109.5° |
| C13 | C11 | N1 | 113.7° | 109.5° |
| C13 | C11 | H4 | 105.4° | 109.4° |
| C12 | C11 | N1 | 110.3° | 109.5° |
| C11 | C12 | S1 | 107.4° | 109.5° |
| C12 | C11 | H4 | 105.2° | 109.5° |
| C11 | C12 | H8 | 110.0° | 109.5° |
| C11 | C12 | H9 | 110.0° | 109.5° |
| C11 | N1 | C7 | 122.3° | 124.5° |
| C11 | N1 | C8 | 125.5° | 124.4° |
| N1 | C11 | H4 | 105.9° | 109.5° |
| C12 | S1 | O4 | 109.2° | 108.6° |
| C12 | S1 | C14 | 105.1° | 101.9° |
| C12 | S1 | O5 | 110.1° | 108.5° |
| S1 | C12 | H8 | 110.0° | 109.5° |
| S1 | C12 | H9 | 110.0° | 109.5° |
| C7 | N1 | C8 | 112.1° | 111.1° |
| N1 | C7 | O3 | 124.6° | 125.7° |
| N1 | C7 | C5 | 105.5° | 108.7° |
| N1 | C8 | O2 | 125.2° | 125.7° |
| N1 | C8 | C6 | 105.9° | 108.5° |
| O3 | C7 | C5 | 129.8° | 125.6° |
| O2 | C8 | C6 | 128.9° | 125.8° |
| C7 | C5 | C6 | 108.9° | 106.0° |
| C7 | C5 | C4 | 131.2° | 134.4° |
| C8 | C6 | C5 | 107.6° | 105.8° |
| C8 | C6 | C1 | 129.6° | 134.3° |
| C6 | C5 | C4 | 119.9° | 119.7° |
| C5 | C6 | C1 | 122.8° | 119.9° |
| C5 | C4 | N2 | 119.9° | 120.2° |
| C5 | C4 | C3 | 117.5° | 119.6° |
| O4 | S1 | C14 | 105.6° | 108.6° |
| O4 | S1 | O5 | 116.6° | 119.2° |
| C6 | C1 | C2 | 116.8° | 119.9° |
| C6 | C1 | H12 | 121.6° | 120.1° |
| C14 | S1 | O5 | 109.5° | 108.6° |
| S1 | C14 | H1 | 109.5° | 109.5° |
| S1 | C14 | H2 | 109.4° | 109.5° |
| S1 | C14 | H3 | 109.5° | 109.5° |
| O1 | C9 | C10 | 121.7° | 120.0° |
| O1 | C9 | N2 | 123.2° | 120.0° |
| C10 | C9 | N2 | 115.0° | 120.0° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C10 | H6 | 109.5° | 109.5° |
| C9 | C10 | H7 | 109.5° | 109.4° |
| C9 | N2 | C4 | 126.9° | 120.0° |
| C9 | N2 | H10 | 116.6° | 120.1° |
| N2 | C4 | C3 | 122.6° | 120.3° |
| C4 | N2 | H10 | 116.6° | 120.0° |
| C4 | C3 | C2 | 121.6° | 120.4° |
| C4 | C3 | H11 | 119.2° | 119.8° |
| C1 | C2 | C3 | 121.4° | 120.6° |
| C2 | C1 | H12 | 121.6° | 120.0° |
| C1 | C2 | H16 | 119.3° | 119.7° |
| C2 | C3 | H11 | 119.2° | 119.8° |
| C3 | C2 | H16 | 119.3° | 119.7° |
| H1 | C14 | H2 | 109.5° | 109.4° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.4° | 109.5° |
| H19 | C21 | H21 | 109.4° | 109.4° |
| H20 | C21 | H21 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.5° | 109.4° |
| H22 | C22 | H24 | 109.5° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O7 | C17 | C18 | 8.6° | 0.0° |
| C22 | O7 | C17 | C16 | 173.4° | 179.7° |
| O7 | C22 | H22 | H23 | 120.0° | 120.0° |
| O7 | C22 | H22 | H24 | 120.0° | 120.0° |
| O7 | C22 | H23 | H24 | 120.0° | 120.0° |
| O7 | C17 | C18 | C16 | 178.0° | 179.7° |
| O7 | C17 | C16 | O6 | 1.1° | 0.3° |
| O7 | C17 | C18 | C19 | 179.0° | 179.9° |
| O7 | C17 | C16 | C15 | 179.2° | 179.7° |
| O7 | C17 | C18 | H14 | 1.0° | 0.2° |
| C17 | O7 | C22 | H22 | 180.0° | 180.0° |
| C17 | O7 | C22 | H23 | 60.0° | 60.0° |
| C17 | O7 | C22 | H24 | 60.0° | 60.0° |
| C18 | C17 | C16 | O6 | 179.3° | 180.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.8° |
| C18 | C17 | C16 | C15 | 1.0° | 0.0° |
| C17 | C18 | C19 | C13 | 1.4° | 0.5° |
| C17 | C18 | C19 | H15 | 178.6° | 180.0° |
| C17 | C16 | O6 | C15 | 179.6° | 179.9° |
| C17 | C16 | O6 | C20 | 177.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.3° |
| C17 | C16 | C15 | C13 | 1.3° | 0.1° |
| C17 | C16 | C15 | H13 | 178.6° | 180.0° |
| C16 | C17 | C18 | H14 | 179.0° | 179.9° |
| C21 | C20 | O6 | C16 | 179.9° | 180.0° |
| C21 | C20 | O6 | H17 | 119.6° | 120.0° |
| C21 | C20 | O6 | H18 | 119.5° | 120.0° |
| C21 | C20 | H17 | H18 | 121.3° | 120.0° |
| C20 | C21 | H19 | H20 | 120.0° | 120.0° |
| C20 | C21 | H19 | H21 | 120.0° | 120.0° |
| C20 | C21 | H20 | H21 | 120.0° | 120.0° |
| O6 | C16 | C15 | C13 | 179.0° | 180.0° |
| O6 | C16 | C15 | H13 | 1.0° | 0.1° |
| C16 | O6 | C20 | H17 | 60.6° | 60.1° |
| C16 | O6 | C20 | H18 | 60.3° | 59.9° |
| C20 | O6 | C16 | C15 | 3.4° | 0.1° |
| O6 | C20 | H17 | H18 | 121.3° | 120.0° |
| O6 | C20 | C21 | H19 | 180.0° | 60.0° |
| O6 | C20 | C21 | H20 | 60.0° | 180.0° |
| O6 | C20 | C21 | H21 | 60.0° | 60.0° |
| C18 | C19 | C13 | H15 | 180.0° | 179.5° |
| C18 | C19 | C13 | C15 | 1.7° | 0.5° |
| C18 | C19 | C13 | C11 | 178.6° | 179.8° |
| C16 | C15 | C13 | C19 | 1.6° | 0.3° |
| C16 | C15 | C13 | H13 | 180.0° | 179.9° |
| C16 | C15 | C13 | C11 | 178.6° | 180.0° |
| C19 | C13 | C15 | C11 | 177.0° | 179.7° |
| C19 | C13 | C11 | C12 | 50.2° | 150.5° |
| C19 | C13 | C11 | N1 | 179.1° | 30.5° |
| C19 | C13 | C11 | H4 | 65.3° | 89.5° |
| C19 | C13 | C15 | H13 | 178.3° | 179.7° |
| C13 | C19 | C18 | H14 | 178.6° | 179.6° |
| C15 | C13 | C11 | C12 | 132.9° | 29.8° |
| C15 | C13 | C11 | N1 | 4.0° | 149.8° |
| C15 | C13 | C11 | H4 | 111.6° | 90.2° |
| C15 | C13 | C19 | H15 | 178.3° | 180.0° |
| C13 | C11 | C12 | N1 | 130.5° | 120.0° |
| C13 | C11 | C12 | H4 | 115.7° | 120.0° |
| C13 | C11 | N1 | H4 | 115.2° | 120.0° |
| C13 | C11 | C12 | S1 | 164.2° | 175.0° |
| C13 | C11 | N1 | C7 | 102.2° | 124.5° |
| C13 | C11 | N1 | C8 | 81.5° | 55.4° |
| C13 | C11 | C12 | H8 | 44.5° | 55.0° |
| C13 | C11 | C12 | H9 | 76.1° | 65.0° |
| C11 | C13 | C15 | H13 | 1.4° | 0.1° |
| C11 | C13 | C19 | H15 | 1.4° | 0.3° |
| C12 | C11 | N1 | H4 | 113.3° | 120.0° |
| C11 | C12 | S1 | H8 | 119.7° | 120.0° |
| C11 | C12 | S1 | H9 | 119.7° | 120.0° |
| C12 | C11 | N1 | C7 | 126.3° | 115.5° |
| C12 | C11 | N1 | C8 | 50.0° | 64.6° |
| C11 | C12 | S1 | O4 | 60.2° | 65.5° |
| C11 | C12 | S1 | C14 | 173.0° | 180.0° |
| C11 | C12 | S1 | O5 | 69.1° | 65.6° |
| C11 | C12 | H8 | H9 | 121.0° | 120.0° |
| N1 | C11 | C12 | S1 | 65.3° | 65.0° |
| C11 | N1 | C7 | C8 | 176.7° | 180.0° |
| C11 | N1 | C7 | O3 | 1.9° | 0.0° |
| C11 | N1 | C8 | O2 | 2.9° | 0.0° |
| C11 | N1 | C7 | C5 | 179.6° | 180.0° |
| C11 | N1 | C8 | C6 | 179.2° | 180.0° |
| N1 | C11 | C12 | H8 | 175.0° | 175.0° |
| N1 | C11 | C12 | H9 | 54.4° | 55.0° |
| C12 | S1 | O4 | C14 | 112.6° | 110.1° |
| C12 | S1 | O4 | O5 | 125.6° | 125.0° |
| C12 | S1 | C14 | O5 | 118.3° | 114.4° |
| C12 | S1 | C14 | H1 | 180.0° | 60.0° |
| C12 | S1 | C14 | H2 | 60.0° | 179.9° |
| C12 | S1 | C14 | H3 | 60.0° | 60.0° |
| S1 | C12 | C11 | H4 | 48.5° | 55.0° |
| S1 | C12 | H8 | H9 | 120.9° | 120.1° |
| N1 | C7 | O3 | C5 | 177.2° | 179.9° |
| C7 | N1 | C8 | O2 | 179.5° | 179.9° |
| C7 | N1 | C8 | C6 | 2.6° | 0.0° |
| N1 | C7 | C5 | C6 | 2.1° | 0.1° |
| N1 | C7 | C5 | C4 | 177.8° | 180.0° |
| C7 | N1 | C11 | H4 | 13.0° | 4.6° |
| C8 | N1 | C7 | O3 | 174.8° | 180.0° |
| N1 | C8 | O2 | C6 | 177.4° | 180.0° |
| C8 | N1 | C7 | C5 | 2.9° | 0.0° |
| N1 | C8 | C6 | C5 | 1.1° | 0.0° |
| N1 | C8 | C6 | C1 | 177.9° | 179.9° |
| C8 | N1 | C11 | H4 | 163.3° | 175.4° |
| O3 | C7 | C5 | C6 | 175.5° | 180.0° |
| O3 | C7 | C5 | C4 | 4.7° | 0.0° |
| O2 | C8 | C6 | C5 | 178.9° | 180.0° |
| O2 | C8 | C6 | C1 | 0.1° | 0.2° |
| C7 | C5 | C6 | C8 | 0.6° | 0.0° |
| C7 | C5 | C6 | C4 | 179.9° | 180.0° |
| C7 | C5 | C6 | C1 | 179.7° | 179.9° |
| C7 | C5 | C4 | N2 | 1.2° | 0.3° |
| C7 | C5 | C4 | C3 | 179.0° | 180.0° |
| C8 | C6 | C5 | C1 | 179.1° | 179.9° |
| C8 | C6 | C5 | C4 | 179.3° | 180.0° |
| C8 | C6 | C1 | C2 | 178.7° | 180.0° |
| C8 | C6 | C1 | H12 | 1.3° | 0.1° |
| C6 | C5 | C4 | N2 | 178.7° | 179.7° |
| C6 | C5 | C4 | C3 | 0.8° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | H12 | 179.9° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | N2 | C9 | 149.7° | 154.6° |
| C5 | C4 | N2 | C3 | 177.7° | 179.7° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C5 | C4 | N2 | H10 | 30.3° | 25.3° |
| C5 | C4 | C3 | H11 | 178.7° | 180.0° |
| O4 | S1 | C14 | O5 | 126.3° | 131.0° |
| O4 | S1 | C14 | H1 | 64.6° | 174.5° |
| O4 | S1 | C14 | H2 | 55.4° | 65.5° |
| O4 | S1 | C14 | H3 | 175.4° | 54.5° |
| O4 | S1 | C12 | H8 | 59.5° | 54.5° |
| O4 | S1 | C12 | H9 | 179.9° | 174.5° |
| C6 | C1 | C2 | H12 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.1° |
| C6 | C1 | C2 | H16 | 179.7° | 180.0° |
| S1 | C14 | H1 | H2 | 120.0° | 120.0° |
| S1 | C14 | H1 | H3 | 120.0° | 120.0° |
| S1 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | S1 | C12 | H8 | 53.4° | 60.0° |
| C14 | S1 | C12 | H9 | 67.3° | 60.0° |
| O5 | S1 | C14 | H1 | 61.7° | 54.4° |
| O5 | S1 | C14 | H2 | 178.2° | 65.5° |
| O5 | S1 | C14 | H3 | 58.3° | 174.5° |
| O5 | S1 | C12 | H8 | 171.2° | 174.5° |
| O5 | S1 | C12 | H9 | 50.6° | 54.4° |
| O1 | C9 | C10 | N2 | 179.1° | 179.9° |
| O1 | C9 | N2 | C4 | 5.4° | 3.9° |
| O1 | C9 | C10 | H5 | 0.0° | 180.0° |
| O1 | C9 | C10 | H6 | 120.0° | 59.9° |
| O1 | C9 | C10 | H7 | 120.0° | 60.0° |
| O1 | C9 | N2 | H10 | 174.7° | 176.1° |
| C10 | C9 | N2 | C4 | 175.6° | 176.2° |
| C9 | C10 | H5 | H6 | 120.0° | 120.1° |
| C9 | C10 | H5 | H7 | 120.0° | 120.0° |
| C9 | C10 | H6 | H7 | 120.0° | 120.0° |
| C10 | C9 | N2 | H10 | 4.4° | 3.8° |
| C9 | N2 | C4 | H10 | 180.0° | 179.9° |
| C9 | N2 | C4 | C3 | 28.0° | 25.7° |
| N2 | C9 | C10 | H5 | 179.1° | 0.1° |
| N2 | C9 | C10 | H6 | 59.1° | 120.0° |
| N2 | C9 | C10 | H7 | 60.9° | 120.0° |
| N2 | C4 | C3 | C2 | 179.0° | 179.7° |
| N2 | C4 | C3 | H11 | 0.9° | 0.3° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C3 | C4 | N2 | H10 | 152.0° | 154.4° |
| C4 | C3 | C2 | H16 | 179.0° | 180.0° |
| C1 | C2 | C3 | H16 | 180.0° | 179.9° |
| C1 | C2 | C3 | H11 | 179.0° | 180.0° |
| C3 | C2 | C1 | H12 | 179.7° | 180.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H4 | C11 | C12 | H8 | 71.2° | 65.0° |
| H4 | C11 | C12 | H9 | 168.2° | 175.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H11 | C3 | C2 | H16 | 1.0° | 0.1° |
| H12 | C1 | C2 | H16 | 0.3° | 0.1° |
| H14 | C18 | C19 | H15 | 1.3° | 0.2° |
| H17 | C20 | C21 | H19 | 60.4° | 179.9° |
| H17 | C20 | C21 | H20 | 59.6° | 60.0° |
| H17 | C20 | C21 | H21 | 179.6° | 60.0° |
| H18 | C20 | C21 | H19 | 60.5° | 60.0° |
| H18 | C20 | C21 | H20 | 179.6° | 60.0° |
| H18 | C20 | C21 | H21 | 59.5° | 180.0° |
| H19 | C21 | H20 | H21 | 120.0° | 120.0° |
| H22 | C22 | H23 | H24 | 120.0° | 120.0° |
