A1L9P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.22Å | 1.21Å | |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O3 | sing | 1.45Å | 1.46Å | |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C5 | O3 | sing | 1.35Å | 1.35Å | |
| C5 | N2 | sing | 1.35Å | 1.37Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.40Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C14 | sing | 1.48Å | 1.46Å | |
| C3 | O1 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | O1 | sing | 1.21Å | 1.41Å | Aromatic |
| C19 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | S1 | sing | 1.81Å | 1.82Å | |
| S1 | C21 | sing | 1.81Å | 1.81Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | O4 | doub | 1.21Å | 1.25Å | |
| C23 | O5 | sing | 1.34Å | 1.25Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | 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 | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | O3 | 125.9° | 120.0° |
| O2 | C5 | N2 | 122.8° | 120.0° |
| CL1 | C13 | C8 | 119.6° | 120.0° |
| CL1 | C13 | C12 | 118.5° | 120.0° |
| C7 | C6 | O3 | 106.9° | 109.5° |
| C7 | C6 | C8 | 111.6° | 109.5° |
| C7 | C6 | H4 | 108.3° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| O3 | C6 | C8 | 112.9° | 109.5° |
| C6 | O3 | C5 | 120.8° | 117.0° |
| O3 | C6 | H4 | 108.8° | 109.5° |
| C6 | C8 | C13 | 122.0° | 120.0° |
| C6 | C8 | C9 | 121.5° | 120.0° |
| C8 | C6 | H4 | 108.2° | 109.4° |
| O3 | C5 | N2 | 111.2° | 120.0° |
| C5 | N2 | C4 | 128.3° | 120.0° |
| C5 | N2 | H13 | 115.9° | 120.0° |
| C8 | C13 | C12 | 121.8° | 120.0° |
| C13 | C8 | C9 | 116.5° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| N2 | C4 | C2 | 120.0° | 128.1° |
| N2 | C4 | C3 | 133.3° | 128.2° |
| C4 | N2 | H13 | 115.8° | 120.0° |
| C8 | C9 | C10 | 121.9° | 120.0° |
| C8 | C9 | H8 | 119.1° | 119.9° |
| C1 | C2 | C4 | 130.5° | 126.7° |
| C1 | C2 | N1 | 119.8° | 126.7° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C12 | C11 | H10 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C2 | C4 | C3 | 106.7° | 103.7° |
| C4 | C2 | N1 | 109.7° | 106.6° |
| C4 | C3 | C14 | 135.9° | 126.9° |
| C4 | C3 | O1 | 107.8° | 106.1° |
| C2 | N1 | O1 | 107.4° | 112.1° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C10 | C9 | H8 | 119.1° | 120.0° |
| C9 | C10 | H11 | 120.1° | 120.0° |
| C10 | C11 | H10 | 120.1° | 120.0° |
| C11 | C10 | H11 | 120.1° | 120.0° |
| C14 | C3 | O1 | 116.3° | 127.0° |
| C3 | C14 | C19 | 121.3° | 120.2° |
| C3 | C14 | C15 | 120.7° | 120.1° |
| C3 | O1 | N1 | 108.4° | 111.6° |
| C14 | C19 | C18 | 120.4° | 119.8° |
| C19 | C14 | C15 | 118.0° | 119.7° |
| C14 | C19 | H16 | 119.8° | 120.1° |
| C19 | C18 | C17 | 121.5° | 120.2° |
| C19 | C18 | H15 | 119.3° | 119.9° |
| C18 | C19 | H16 | 119.8° | 120.1° |
| C14 | C15 | C16 | 121.1° | 119.8° |
| C14 | C15 | H9 | 119.5° | 120.1° |
| C18 | C17 | C16 | 118.0° | 120.3° |
| C18 | C17 | C20 | 120.9° | 119.9° |
| C17 | C18 | H15 | 119.3° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.2° |
| C16 | C15 | H9 | 119.5° | 120.1° |
| C15 | C16 | H14 | 119.5° | 119.9° |
| C16 | C17 | C20 | 121.1° | 119.9° |
| C17 | C16 | H14 | 119.5° | 119.9° |
| C17 | C20 | S1 | 115.9° | 109.4° |
| C17 | C20 | H17 | 107.9° | 109.5° |
| C17 | C20 | H18 | 107.9° | 109.5° |
| C20 | S1 | C21 | 98.8° | 103.0° |
| S1 | C20 | H17 | 107.8° | 109.5° |
| S1 | C20 | H18 | 107.8° | 109.5° |
| S1 | C21 | C22 | 112.1° | 109.5° |
| S1 | C21 | H19 | 108.8° | 109.5° |
| S1 | C21 | H20 | 108.8° | 109.4° |
| C21 | C22 | C23 | 111.5° | 109.5° |
| C22 | C21 | H19 | 108.8° | 109.5° |
| C22 | C21 | H20 | 108.8° | 109.5° |
| C21 | C22 | H21 | 109.0° | 109.4° |
| C21 | C22 | H22 | 109.0° | 109.5° |
| C22 | C23 | O4 | 116.7° | 120.0° |
| C22 | C23 | O5 | 119.9° | 120.0° |
| C23 | C22 | H21 | 109.0° | 109.5° |
| C23 | C22 | H22 | 109.0° | 109.5° |
| O4 | C23 | O5 | 123.4° | 120.0° |
| C23 | O5 | H23 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H17 | C20 | H18 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | O3 | C6 | 2.5° | 0.0° |
| O2 | C5 | O3 | N2 | 179.8° | 179.9° |
| O2 | C5 | N2 | C4 | 175.7° | 1.7° |
| O2 | C5 | N2 | H13 | 4.2° | 178.1° |
| CL1 | C13 | C8 | C6 | 1.3° | 0.0° |
| CL1 | C13 | C8 | C12 | 179.5° | 180.0° |
| CL1 | C13 | C8 | C9 | 178.6° | 179.7° |
| CL1 | C13 | C12 | C11 | 179.0° | 180.0° |
| CL1 | C13 | C12 | H12 | 0.9° | 0.0° |
| C7 | C6 | O3 | C8 | 123.1° | 120.0° |
| C7 | C6 | O3 | H4 | 116.7° | 120.0° |
| C7 | C6 | C8 | H4 | 119.0° | 120.0° |
| C7 | C6 | O3 | C5 | 87.9° | 90.1° |
| C7 | C6 | C8 | C13 | 88.5° | 84.7° |
| C7 | C6 | C8 | C9 | 91.4° | 95.0° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 120.0° |
| O3 | C6 | C8 | H4 | 120.5° | 120.0° |
| C6 | O3 | C5 | N2 | 177.7° | 180.0° |
| O3 | C6 | C8 | C13 | 151.1° | 155.3° |
| O3 | C6 | C8 | C9 | 29.1° | 25.0° |
| O3 | C6 | C7 | H5 | 180.0° | 60.0° |
| O3 | C6 | C7 | H6 | 60.0° | 60.0° |
| O3 | C6 | C7 | H7 | 60.0° | 180.0° |
| C8 | C6 | O3 | C5 | 149.0° | 149.9° |
| C6 | C8 | C13 | C9 | 179.9° | 179.7° |
| C6 | C8 | C13 | C12 | 179.2° | 180.0° |
| C6 | C8 | C9 | C10 | 179.5° | 180.0° |
| C8 | C6 | C7 | H5 | 56.0° | 60.0° |
| C8 | C6 | C7 | H6 | 64.0° | 180.0° |
| C8 | C6 | C7 | H7 | 176.1° | 60.0° |
| C6 | C8 | C9 | H8 | 0.5° | 0.0° |
| O3 | C5 | N2 | C4 | 4.4° | 178.2° |
| C5 | O3 | C6 | H4 | 28.8° | 30.0° |
| O3 | C5 | N2 | H13 | 175.6° | 1.9° |
| C5 | N2 | C4 | H13 | 180.0° | 179.9° |
| C5 | N2 | C4 | C2 | 120.9° | 44.2° |
| C5 | N2 | C4 | C3 | 59.7° | 136.1° |
| C8 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C8 | C9 | C10 | 0.6° | 0.3° |
| C13 | C8 | C6 | H4 | 30.6° | 35.3° |
| C13 | C8 | C9 | H8 | 179.4° | 179.7° |
| C8 | C13 | C12 | H12 | 179.5° | 180.0° |
| C12 | C13 | C8 | C9 | 0.9° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.3° |
| C13 | C12 | C11 | H10 | 179.6° | 180.0° |
| N2 | C4 | C2 | C1 | 1.0° | 0.1° |
| N2 | C4 | C2 | C3 | 179.6° | 179.7° |
| N2 | C4 | C2 | N1 | 179.8° | 180.0° |
| N2 | C4 | C3 | C14 | 2.7° | 0.2° |
| N2 | C4 | C3 | O1 | 179.6° | 179.9° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C6 | H4 | 149.6° | 145.0° |
| C8 | C9 | C10 | H11 | 179.8° | 180.0° |
| C1 | C2 | C4 | N1 | 179.3° | 179.9° |
| C1 | C2 | C4 | C3 | 178.6° | 179.8° |
| C1 | C2 | N1 | O1 | 179.2° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | C10 | C9 | 0.7° | 0.3° |
| C12 | C11 | C10 | H10 | 180.0° | 179.8° |
| C12 | C11 | C10 | H11 | 179.3° | 179.7° |
| C2 | C4 | C3 | C14 | 177.8° | 180.0° |
| C2 | C4 | C3 | O1 | 0.8° | 0.3° |
| C4 | C2 | N1 | O1 | 0.2° | 0.1° |
| C4 | C2 | C1 | H1 | 179.2° | 89.8° |
| C4 | C2 | C1 | H2 | 59.2° | 30.1° |
| C4 | C2 | C1 | H3 | 60.8° | 150.1° |
| C2 | C4 | N2 | H13 | 59.1° | 135.9° |
| C3 | C4 | C2 | N1 | 0.6° | 0.2° |
| C4 | C3 | C14 | O1 | 176.7° | 179.6° |
| C4 | C3 | O1 | N1 | 0.7° | 0.3° |
| C4 | C3 | C14 | C19 | 21.5° | 2.5° |
| C4 | C3 | C14 | C15 | 157.3° | 177.5° |
| C3 | C4 | N2 | H13 | 120.3° | 43.8° |
| C2 | N1 | O1 | C3 | 0.4° | 0.2° |
| N1 | C2 | C1 | H1 | 0.0° | 90.1° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 179.3° | 180.0° |
| C11 | C10 | C9 | H8 | 179.8° | 179.9° |
| C10 | C11 | C12 | H12 | 179.6° | 179.8° |
| C14 | C3 | O1 | N1 | 178.4° | 180.0° |
| C3 | C14 | C19 | C15 | 178.8° | 180.0° |
| C3 | C14 | C19 | C18 | 179.0° | 179.4° |
| C3 | C14 | C15 | C16 | 179.3° | 180.0° |
| C3 | C14 | C15 | H9 | 0.7° | 0.3° |
| C3 | C14 | C19 | H16 | 0.9° | 0.0° |
| O1 | C3 | C14 | C19 | 161.8° | 177.2° |
| O1 | C3 | C14 | C15 | 19.4° | 2.8° |
| C14 | C19 | C18 | H16 | 180.0° | 179.5° |
| C14 | C19 | C18 | C17 | 0.5° | 0.8° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C19 | C14 | C15 | H9 | 179.5° | 179.7° |
| C14 | C19 | C18 | H15 | 179.5° | 179.7° |
| C18 | C19 | C14 | C15 | 0.2° | 0.5° |
| C19 | C18 | C17 | H15 | 180.0° | 179.5° |
| C19 | C18 | C17 | C16 | 0.9° | 0.5° |
| C19 | C18 | C17 | C20 | 177.3° | 179.4° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H14 | 180.0° | 179.7° |
| C15 | C14 | C19 | H16 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | C20 | 176.5° | 179.9° |
| C18 | C17 | C20 | S1 | 51.6° | 90.1° |
| C18 | C17 | C16 | H14 | 179.4° | 179.9° |
| C17 | C18 | C19 | H16 | 179.6° | 179.7° |
| C18 | C17 | C20 | H17 | 172.6° | 29.9° |
| C18 | C17 | C20 | H18 | 69.3° | 149.9° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | C20 | 177.0° | 180.0° |
| C16 | C17 | C20 | S1 | 132.0° | 90.0° |
| C17 | C16 | C15 | H9 | 179.9° | 180.0° |
| C16 | C17 | C18 | H15 | 179.1° | 180.0° |
| C16 | C17 | C20 | H17 | 11.1° | 150.0° |
| C16 | C17 | C20 | H18 | 107.1° | 30.0° |
| C17 | C20 | S1 | H17 | 120.9° | 120.0° |
| C17 | C20 | S1 | H18 | 121.0° | 120.0° |
| C17 | C20 | S1 | C21 | 93.5° | 180.0° |
| C20 | C17 | C16 | H14 | 2.9° | 0.0° |
| C20 | C17 | C18 | H15 | 2.7° | 0.1° |
| C17 | C20 | H17 | H18 | 117.1° | 120.0° |
| C20 | S1 | C21 | C22 | 177.3° | 180.0° |
| S1 | C20 | H17 | H18 | 117.0° | 120.0° |
| C20 | S1 | C21 | H19 | 56.9° | 60.0° |
| C20 | S1 | C21 | H20 | 62.3° | 60.0° |
| S1 | C21 | C22 | H19 | 120.4° | 120.0° |
| S1 | C21 | C22 | H20 | 120.4° | 119.9° |
| S1 | C21 | C22 | C23 | 166.2° | 180.0° |
| C21 | S1 | C20 | H17 | 27.4° | 60.0° |
| C21 | S1 | C20 | H18 | 145.5° | 60.0° |
| S1 | C21 | H19 | H20 | 118.8° | 120.0° |
| S1 | C21 | C22 | H21 | 45.9° | 59.9° |
| S1 | C21 | C22 | H22 | 73.5° | 60.0° |
| C21 | C22 | C23 | H21 | 120.3° | 120.0° |
| C21 | C22 | C23 | H22 | 120.3° | 120.0° |
| C21 | C22 | C23 | O4 | 171.5° | 0.0° |
| C21 | C22 | C23 | O5 | 8.5° | 180.0° |
| C22 | C21 | H19 | H20 | 118.8° | 120.0° |
| C21 | C22 | H21 | H22 | 119.1° | 119.9° |
| C22 | C23 | O4 | O5 | 180.0° | 179.9° |
| C23 | C22 | C21 | H19 | 73.4° | 60.0° |
| C23 | C22 | C21 | H20 | 45.8° | 60.0° |
| C23 | C22 | H21 | H22 | 119.1° | 120.0° |
| C22 | C23 | O5 | H23 | 180.0° | 180.0° |
| O4 | C23 | C22 | H21 | 51.3° | 120.0° |
| O4 | C23 | C22 | H22 | 68.1° | 120.0° |
| O4 | C23 | O5 | H23 | 0.0° | 0.0° |
| O5 | C23 | C22 | H21 | 128.8° | 60.0° |
| O5 | C23 | C22 | H22 | 111.8° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C7 | H5 | 62.9° | 180.0° |
| H4 | C6 | C7 | H6 | 177.0° | 60.0° |
| H4 | C6 | C7 | H7 | 57.1° | 60.0° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H8 | C9 | C10 | H11 | 0.2° | 0.0° |
| H9 | C15 | C16 | H14 | 0.0° | 0.0° |
| H10 | C11 | C10 | H11 | 0.7° | 0.1° |
| H10 | C11 | C12 | H12 | 0.4° | 0.0° |
| H15 | C18 | C19 | H16 | 0.5° | 0.2° |
| H19 | C21 | C22 | H21 | 166.3° | 180.0° |
| H19 | C21 | C22 | H22 | 46.9° | 60.0° |
| H20 | C21 | C22 | H21 | 74.5° | 60.0° |
| H20 | C21 | C22 | H22 | 166.1° | 179.9° |
