A1L6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | S1 | sing | 1.81Å | 1.78Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| S1 | C7 | sing | 1.81Å | 1.72Å | |
| O5 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C10 | sing | 1.47Å | 1.47Å | |
| N1 | O1 | sing | 1.42Å | 1.39Å | |
| O6 | C11 | sing | 1.43Å | 1.42Å | |
| O6 | C3 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.51Å | 1.53Å | |
| C7 | P1 | sing | 1.82Å | 1.85Å | |
| O2 | P1 | doub | 1.48Å | 1.52Å | |
| O3 | P1 | sing | 1.61Å | 1.54Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| P1 | O4 | sing | 1.61Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C8 | C9 | 111.4° | 109.5° |
| C8 | S1 | C7 | 99.9° | 103.0° |
| S1 | C8 | H5 | 109.0° | 109.4° |
| S1 | C8 | H6 | 109.0° | 109.5° |
| C8 | C9 | O5 | 117.3° | 120.0° |
| C8 | C9 | N1 | 119.2° | 120.0° |
| C9 | C8 | H5 | 109.0° | 109.5° |
| C9 | C8 | H6 | 109.0° | 109.5° |
| S1 | C7 | C1 | 117.4° | 109.5° |
| S1 | C7 | P1 | 110.7° | 109.5° |
| S1 | C7 | H4 | 105.3° | 109.4° |
| O5 | C9 | N1 | 123.4° | 120.0° |
| C9 | N1 | C10 | 127.9° | 120.0° |
| C9 | N1 | O1 | 118.1° | 120.0° |
| C10 | N1 | O1 | 113.9° | 120.0° |
| N1 | C10 | H7 | 109.5° | 109.4° |
| N1 | C10 | H8 | 109.5° | 109.5° |
| N1 | C10 | H9 | 109.5° | 109.4° |
| N1 | O1 | H14 | 109.5° | 114.0° |
| C11 | O6 | C3 | 125.6° | 117.0° |
| O6 | C11 | C12 | 112.9° | 109.5° |
| O6 | C11 | H18 | 108.6° | 109.5° |
| O6 | C11 | H19 | 108.6° | 109.4° |
| O6 | C3 | C2 | 116.6° | 120.0° |
| O6 | C3 | C4 | 123.0° | 120.0° |
| C3 | C2 | C1 | 121.6° | 119.9° |
| C2 | C3 | C4 | 120.4° | 119.9° |
| C3 | C2 | H17 | 119.2° | 120.1° |
| C2 | C1 | C7 | 121.7° | 120.0° |
| C2 | C1 | C6 | 117.9° | 120.1° |
| C1 | C2 | H17 | 119.2° | 120.0° |
| C1 | C7 | P1 | 110.9° | 109.5° |
| C7 | C1 | C6 | 120.4° | 119.9° |
| C1 | C7 | H4 | 107.2° | 109.5° |
| C7 | P1 | O2 | 107.4° | 109.5° |
| C7 | P1 | O3 | 113.7° | 109.5° |
| C7 | P1 | O4 | 110.0° | 109.5° |
| P1 | C7 | H4 | 104.2° | 109.5° |
| O2 | P1 | O3 | 106.5° | 109.4° |
| O2 | P1 | O4 | 109.3° | 109.5° |
| O3 | P1 | O4 | 109.8° | 109.4° |
| P1 | O3 | H16 | 109.5° | 114.0° |
| C11 | C12 | C13 | 107.6° | 109.5° |
| C12 | C11 | H18 | 108.6° | 109.5° |
| C12 | C11 | H19 | 108.6° | 109.5° |
| C11 | C12 | H20 | 109.9° | 109.5° |
| C11 | C12 | H21 | 109.9° | 109.4° |
| C3 | C4 | C5 | 117.4° | 119.9° |
| C3 | C4 | H1 | 121.3° | 120.1° |
| C1 | C6 | C5 | 121.0° | 120.1° |
| C1 | C6 | H3 | 119.5° | 119.9° |
| P1 | O4 | H15 | 109.5° | 113.9° |
| C12 | C13 | C14 | 114.9° | 109.5° |
| C12 | C13 | H10 | 108.1° | 109.4° |
| C12 | C13 | H11 | 108.1° | 109.4° |
| C13 | C12 | H20 | 110.0° | 109.5° |
| C13 | C12 | H21 | 109.9° | 109.5° |
| C13 | C14 | C15 | 109.2° | 109.5° |
| C14 | C13 | H10 | 108.1° | 109.5° |
| C14 | C13 | H11 | 108.1° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.4° |
| C13 | C14 | H23 | 109.6° | 109.5° |
| C4 | C5 | C6 | 121.7° | 120.0° |
| C5 | C4 | H1 | 121.3° | 120.0° |
| C4 | C5 | H2 | 119.2° | 120.0° |
| C6 | C5 | H2 | 119.1° | 120.0° |
| C5 | C6 | H3 | 119.5° | 120.0° |
| C14 | C15 | C16 | 114.4° | 109.5° |
| C14 | C15 | H12 | 108.2° | 109.5° |
| C14 | C15 | H13 | 108.2° | 109.5° |
| C15 | C14 | H22 | 109.6° | 109.5° |
| C15 | C14 | H23 | 109.5° | 109.5° |
| C16 | C15 | H12 | 108.2° | 109.5° |
| C16 | C15 | H13 | 108.2° | 109.4° |
| C15 | C16 | H24 | 109.5° | 109.5° |
| C15 | C16 | H25 | 109.5° | 109.4° |
| C15 | C16 | H26 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.5° |
| H7 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H24 | C16 | H25 | 109.5° | 109.5° |
| H24 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | C9 | H5 | 120.3° | 119.9° |
| S1 | C8 | C9 | H6 | 120.3° | 120.0° |
| S1 | C8 | C9 | O5 | 47.3° | 0.0° |
| S1 | C8 | C9 | N1 | 134.6° | 180.0° |
| C8 | S1 | C7 | C1 | 57.3° | 135.0° |
| C8 | S1 | C7 | P1 | 173.9° | 105.0° |
| C8 | S1 | C7 | H4 | 61.9° | 15.0° |
| S1 | C8 | H5 | H6 | 119.1° | 120.0° |
| C9 | C8 | S1 | C7 | 56.5° | 180.0° |
| C8 | C9 | O5 | N1 | 178.1° | 180.0° |
| C8 | C9 | N1 | C10 | 4.0° | 180.0° |
| C8 | C9 | N1 | O1 | 177.5° | 0.3° |
| C9 | C8 | H5 | H6 | 119.2° | 120.1° |
| S1 | C7 | C1 | C2 | 44.3° | 124.9° |
| S1 | C7 | C1 | P1 | 128.6° | 120.0° |
| S1 | C7 | C1 | H4 | 118.2° | 120.0° |
| S1 | C7 | P1 | H4 | 112.8° | 120.0° |
| S1 | C7 | P1 | O2 | 50.2° | 60.0° |
| S1 | C7 | P1 | O3 | 67.3° | 180.0° |
| S1 | C7 | C1 | C6 | 134.3° | 55.0° |
| S1 | C7 | P1 | O4 | 169.0° | 60.0° |
| C7 | S1 | C8 | H5 | 176.7° | 60.0° |
| C7 | S1 | C8 | H6 | 63.8° | 60.0° |
| O5 | C9 | N1 | C10 | 178.0° | 0.0° |
| O5 | C9 | N1 | O1 | 0.5° | 179.7° |
| O5 | C9 | C8 | H5 | 73.0° | 120.0° |
| O5 | C9 | C8 | H6 | 167.6° | 120.0° |
| C9 | N1 | C10 | O1 | 178.5° | 179.7° |
| N1 | C9 | C8 | H5 | 105.2° | 60.1° |
| N1 | C9 | C8 | H6 | 14.3° | 60.0° |
| C9 | N1 | C10 | H7 | 180.0° | 89.7° |
| C9 | N1 | C10 | H8 | 60.0° | 30.3° |
| C9 | N1 | C10 | H9 | 60.0° | 150.3° |
| C9 | N1 | O1 | H14 | 0.2° | 179.8° |
| N1 | C10 | H7 | H8 | 120.0° | 120.0° |
| N1 | C10 | H7 | H9 | 120.0° | 120.0° |
| N1 | C10 | H8 | H9 | 120.0° | 120.0° |
| C10 | N1 | O1 | H14 | 178.5° | 0.0° |
| O1 | N1 | C10 | H7 | 1.5° | 90.0° |
| O1 | N1 | C10 | H8 | 121.5° | 150.0° |
| O1 | N1 | C10 | H9 | 118.6° | 30.0° |
| C11 | O6 | C3 | C2 | 175.8° | 179.5° |
| O6 | C11 | C12 | H18 | 120.5° | 120.0° |
| O6 | C11 | C12 | H19 | 120.5° | 120.0° |
| C11 | O6 | C3 | C4 | 1.8° | 0.1° |
| O6 | C11 | C12 | C13 | 177.2° | 180.0° |
| O6 | C11 | H18 | H19 | 118.4° | 120.0° |
| O6 | C11 | C12 | H20 | 63.1° | 60.0° |
| O6 | C11 | C12 | H21 | 57.5° | 60.0° |
| O6 | C3 | C2 | C4 | 177.7° | 179.4° |
| O6 | C3 | C2 | C1 | 179.0° | 179.9° |
| C3 | O6 | C11 | C12 | 103.9° | 179.9° |
| O6 | C3 | C4 | C5 | 178.7° | 180.0° |
| O6 | C3 | C4 | H1 | 1.3° | 0.4° |
| O6 | C3 | C2 | H17 | 1.0° | 0.5° |
| C3 | O6 | C11 | H18 | 16.6° | 59.9° |
| C3 | O6 | C11 | H19 | 135.6° | 60.0° |
| C3 | C2 | C1 | H17 | 180.0° | 179.6° |
| C3 | C2 | C1 | C7 | 177.3° | 179.7° |
| C3 | C2 | C1 | C6 | 1.4° | 0.2° |
| C2 | C3 | C4 | C5 | 1.1° | 0.6° |
| C2 | C3 | C4 | H1 | 178.9° | 179.8° |
| C2 | C1 | C7 | C6 | 178.6° | 179.9° |
| C2 | C1 | C7 | P1 | 84.3° | 115.1° |
| C1 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | H3 | 178.7° | 180.0° |
| C2 | C1 | C7 | H4 | 162.5° | 4.9° |
| C1 | C7 | P1 | H4 | 115.1° | 120.0° |
| C1 | C7 | P1 | O2 | 177.7° | 60.0° |
| C1 | C7 | P1 | O3 | 64.8° | 60.0° |
| C1 | C7 | P1 | O4 | 58.8° | 180.0° |
| C7 | C1 | C6 | C5 | 177.3° | 180.0° |
| C7 | C1 | C6 | H3 | 2.7° | 0.0° |
| C7 | C1 | C2 | H17 | 2.7° | 0.2° |
| C7 | P1 | O2 | O3 | 122.1° | 120.0° |
| C7 | P1 | O2 | O4 | 119.3° | 120.1° |
| C7 | P1 | O3 | O4 | 123.7° | 120.0° |
| P1 | C7 | C1 | C6 | 97.1° | 65.0° |
| C7 | P1 | O4 | H15 | 117.7° | 60.0° |
| C7 | P1 | O3 | H16 | 118.0° | 60.0° |
| O2 | P1 | O3 | O4 | 118.2° | 120.0° |
| O2 | P1 | C7 | H4 | 62.6° | 180.0° |
| O2 | P1 | O4 | H15 | 0.0° | 60.0° |
| O2 | P1 | O3 | H16 | 0.0° | 60.0° |
| O3 | P1 | C7 | H4 | 179.9° | 60.0° |
| O3 | P1 | O4 | H15 | 116.5° | 180.0° |
| C11 | C12 | C13 | H20 | 119.7° | 120.0° |
| C11 | C12 | C13 | H21 | 119.7° | 120.0° |
| C11 | C12 | C13 | C14 | 153.5° | 180.0° |
| C11 | C12 | C13 | H10 | 32.7° | 60.0° |
| C11 | C12 | C13 | H11 | 85.7° | 60.0° |
| C12 | C11 | H18 | H19 | 118.5° | 120.0° |
| C11 | C12 | H20 | H21 | 120.8° | 120.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | H2 | 178.9° | 179.7° |
| C4 | C3 | C2 | H17 | 178.7° | 179.9° |
| C1 | C6 | C5 | C4 | 1.3° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | H2 | 178.7° | 180.0° |
| C6 | C1 | C7 | H4 | 16.1° | 175.0° |
| C6 | C1 | C2 | H17 | 178.7° | 179.8° |
| O4 | P1 | C7 | H4 | 56.3° | 60.0° |
| O4 | P1 | O3 | H16 | 118.2° | 180.0° |
| C12 | C13 | C14 | H10 | 120.8° | 120.0° |
| C12 | C13 | C14 | H11 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 154.7° | 180.0° |
| C12 | C13 | H10 | H11 | 117.5° | 119.9° |
| C13 | C12 | C11 | H18 | 56.7° | 60.0° |
| C13 | C12 | C11 | H19 | 62.3° | 60.0° |
| C13 | C12 | H20 | H21 | 120.9° | 120.0° |
| C12 | C13 | C14 | H22 | 34.7° | 60.0° |
| C12 | C13 | C14 | H23 | 85.4° | 60.0° |
| C13 | C14 | C15 | H22 | 119.9° | 120.0° |
| C13 | C14 | C15 | H23 | 120.0° | 120.0° |
| C13 | C14 | C15 | C16 | 63.4° | 180.0° |
| C14 | C13 | H10 | H11 | 117.5° | 120.1° |
| C13 | C14 | C15 | H12 | 57.3° | 60.0° |
| C13 | C14 | C15 | H13 | 175.8° | 60.0° |
| C14 | C13 | C12 | H20 | 86.8° | 60.0° |
| C14 | C13 | C12 | H21 | 33.8° | 60.0° |
| C13 | C14 | H22 | H23 | 120.1° | 120.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 178.7° | 180.0° |
| C6 | C5 | C4 | H1 | 178.9° | 179.9° |
| C14 | C15 | C16 | H12 | 120.7° | 120.0° |
| C14 | C15 | C16 | H13 | 120.7° | 120.0° |
| C15 | C14 | C13 | H10 | 84.5° | 60.0° |
| C15 | C14 | C13 | H11 | 33.9° | 60.0° |
| C14 | C15 | H12 | H13 | 117.7° | 120.1° |
| C15 | C14 | H22 | H23 | 120.1° | 120.1° |
| C14 | C15 | C16 | H24 | 180.0° | 60.0° |
| C14 | C15 | C16 | H25 | 60.0° | 60.0° |
| C14 | C15 | C16 | H26 | 60.0° | 180.0° |
| C16 | C15 | H12 | H13 | 117.8° | 120.0° |
| C16 | C15 | C14 | H22 | 176.6° | 60.0° |
| C16 | C15 | C14 | H23 | 56.5° | 60.0° |
| C15 | C16 | H24 | H25 | 120.0° | 120.0° |
| C15 | C16 | H24 | H26 | 120.0° | 120.0° |
| C15 | C16 | H25 | H26 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 1.1° | 0.0° |
| H2 | C5 | C6 | H3 | 1.3° | 0.0° |
| H7 | C10 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C12 | H20 | 152.4° | 60.0° |
| H10 | C13 | C12 | H21 | 87.0° | 180.0° |
| H10 | C13 | C14 | H22 | 155.5° | 180.0° |
| H10 | C13 | C14 | H23 | 35.4° | 60.0° |
| H11 | C13 | C12 | H20 | 34.0° | 180.0° |
| H11 | C13 | C12 | H21 | 154.6° | 60.0° |
| H11 | C13 | C14 | H22 | 86.1° | 60.0° |
| H11 | C13 | C14 | H23 | 153.8° | 180.0° |
| H12 | C15 | C14 | H22 | 62.6° | 180.0° |
| H12 | C15 | C14 | H23 | 177.2° | 60.0° |
| H12 | C15 | C16 | H24 | 59.3° | 180.0° |
| H12 | C15 | C16 | H25 | 179.3° | 60.0° |
| H12 | C15 | C16 | H26 | 60.7° | 60.0° |
| H13 | C15 | C14 | H22 | 55.9° | 60.0° |
| H13 | C15 | C14 | H23 | 64.2° | 180.0° |
| H13 | C15 | C16 | H24 | 59.3° | 60.0° |
| H13 | C15 | C16 | H25 | 60.7° | 180.0° |
| H13 | C15 | C16 | H26 | 179.3° | 60.0° |
| H18 | C11 | C12 | H20 | 176.4° | 60.0° |
| H18 | C11 | C12 | H21 | 63.0° | 180.0° |
| H19 | C11 | C12 | H20 | 57.4° | 180.0° |
| H19 | C11 | C12 | H21 | 178.0° | 60.0° |
| H24 | C16 | H25 | H26 | 120.0° | 120.0° |
