A1L45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.50Å | |
| O4 | P1 | sing | 1.61Å | 1.51Å | |
| P1 | O5 | sing | 1.61Å | 1.50Å | |
| P1 | C7 | sing | 1.82Å | 1.87Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | C1 | sing | 1.51Å | 1.48Å | |
| O2 | C10 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | N1 | sing | 1.35Å | 1.38Å | |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | O1 | sing | 1.42Å | 1.47Å | |
| N1 | C11 | sing | 1.47Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O6 | sing | 1.36Å | 1.37Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| O6 | C20 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| 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 | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| O5 | H18 | sing | 0.97Å | 0.95Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O4 | 109.3° | 109.5° |
| O3 | P1 | O5 | 105.8° | 109.5° |
| O3 | P1 | C7 | 110.8° | 109.5° |
| O4 | P1 | O5 | 111.3° | 109.5° |
| O4 | P1 | C7 | 112.4° | 109.5° |
| P1 | O4 | H17 | 109.5° | 114.0° |
| O5 | P1 | C7 | 107.0° | 109.5° |
| P1 | O5 | H18 | 109.5° | 114.0° |
| P1 | C7 | C8 | 116.8° | 109.5° |
| P1 | C7 | C1 | 112.1° | 109.5° |
| P1 | C7 | H4 | 103.4° | 109.5° |
| C7 | C8 | C9 | 112.1° | 109.5° |
| C8 | C7 | C1 | 110.1° | 109.5° |
| C8 | C7 | H4 | 106.5° | 109.4° |
| C7 | C8 | H5 | 108.8° | 109.5° |
| C7 | C8 | H6 | 108.8° | 109.4° |
| C8 | C9 | C10 | 113.3° | 109.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.5° |
| C8 | C9 | H13 | 108.5° | 109.5° |
| C8 | C9 | H14 | 108.5° | 109.5° |
| C7 | C1 | C6 | 121.1° | 120.0° |
| C7 | C1 | C2 | 117.7° | 120.0° |
| C1 | C7 | H4 | 107.1° | 109.5° |
| O2 | C10 | C9 | 116.3° | 119.9° |
| O2 | C10 | N1 | 121.2° | 120.1° |
| C9 | C10 | N1 | 122.4° | 120.0° |
| C10 | C9 | H13 | 108.5° | 109.5° |
| C10 | C9 | H14 | 108.5° | 109.4° |
| C10 | N1 | O1 | 116.6° | 120.0° |
| C10 | N1 | C11 | 124.7° | 120.0° |
| C6 | C1 | C2 | 121.1° | 120.0° |
| C1 | C6 | C5 | 118.7° | 120.0° |
| C1 | C6 | H3 | 120.7° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H15 | 119.8° | 119.9° |
| C6 | C5 | C4 | 119.3° | 120.0° |
| C6 | C5 | H2 | 120.3° | 120.0° |
| C5 | C6 | H3 | 120.6° | 120.0° |
| O1 | N1 | C11 | 118.1° | 120.0° |
| N1 | O1 | H19 | 109.5° | 114.0° |
| N1 | C11 | C12 | 116.9° | 109.5° |
| N1 | C11 | H20 | 107.6° | 109.5° |
| N1 | C11 | H25 | 107.6° | 109.5° |
| C2 | C3 | C4 | 118.6° | 120.0° |
| C3 | C2 | H15 | 119.8° | 120.0° |
| C2 | C3 | H16 | 120.7° | 120.0° |
| C5 | C4 | C3 | 122.0° | 120.0° |
| C5 | C4 | H1 | 119.0° | 120.0° |
| C4 | C5 | H2 | 120.3° | 120.0° |
| C11 | C12 | C13 | 119.1° | 109.5° |
| C12 | C11 | H20 | 107.6° | 109.5° |
| C11 | C12 | H21 | 107.0° | 109.5° |
| C12 | C11 | H25 | 107.6° | 109.5° |
| C11 | C12 | H26 | 107.0° | 109.5° |
| C3 | C4 | H1 | 119.0° | 120.0° |
| C4 | C3 | H16 | 120.7° | 120.0° |
| C12 | C13 | C14 | 115.3° | 109.5° |
| C12 | C13 | H7 | 108.0° | 109.5° |
| C12 | C13 | H8 | 108.0° | 109.4° |
| C13 | C12 | H21 | 107.0° | 109.4° |
| C13 | C12 | H26 | 107.0° | 109.5° |
| C18 | C19 | C14 | 120.7° | 120.0° |
| C19 | C18 | C17 | 120.9° | 119.9° |
| C19 | C18 | H23 | 119.6° | 120.0° |
| C18 | C19 | H24 | 119.7° | 120.0° |
| C19 | C14 | C13 | 122.5° | 120.0° |
| C19 | C14 | C15 | 117.9° | 120.1° |
| C14 | C19 | H24 | 119.7° | 120.0° |
| C18 | C17 | O6 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| C17 | C18 | H23 | 119.5° | 120.1° |
| C13 | C14 | C15 | 119.6° | 119.9° |
| C14 | C13 | H7 | 108.0° | 109.5° |
| C14 | C13 | H8 | 108.0° | 109.5° |
| C14 | C15 | C16 | 121.8° | 120.1° |
| C14 | C15 | H9 | 119.1° | 119.9° |
| O6 | C17 | C16 | 120.9° | 120.0° |
| C17 | O6 | C20 | 120.2° | 117.0° |
| C17 | C16 | C15 | 119.6° | 119.9° |
| C17 | C16 | H22 | 120.2° | 120.1° |
| O6 | C20 | H10 | 109.5° | 109.5° |
| O6 | C20 | H11 | 109.4° | 109.5° |
| O6 | C20 | H12 | 109.5° | 109.4° |
| C16 | C15 | H9 | 119.1° | 120.0° |
| C15 | C16 | H22 | 120.2° | 120.1° |
| H5 | C8 | H6 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H10 | C20 | H12 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H20 | C11 | H25 | 109.5° | 109.4° |
| H21 | C12 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O4 | O5 | 116.5° | 120.0° |
| O3 | P1 | O4 | C7 | 123.4° | 120.0° |
| O3 | P1 | O5 | C7 | 118.2° | 120.0° |
| O3 | P1 | C7 | C8 | 50.1° | 177.9° |
| O3 | P1 | C7 | C1 | 178.4° | 62.1° |
| O3 | P1 | C7 | H4 | 66.5° | 57.9° |
| O3 | P1 | O4 | H17 | 0.0° | 174.9° |
| O3 | P1 | O5 | H18 | 0.0° | 60.0° |
| O4 | P1 | O5 | C7 | 123.2° | 120.0° |
| O4 | P1 | C7 | C8 | 72.5° | 57.9° |
| O4 | P1 | C7 | C1 | 55.9° | 178.0° |
| O4 | P1 | C7 | H4 | 170.9° | 62.0° |
| O4 | P1 | O5 | H18 | 118.6° | 60.0° |
| O5 | P1 | C7 | C8 | 165.0° | 62.1° |
| O5 | P1 | C7 | C1 | 66.7° | 57.9° |
| O5 | P1 | C7 | H4 | 48.4° | 177.9° |
| O5 | P1 | O4 | H17 | 116.5° | 54.9° |
| P1 | C7 | C8 | C1 | 129.3° | 120.0° |
| P1 | C7 | C8 | H4 | 114.9° | 120.0° |
| P1 | C7 | C8 | C9 | 169.9° | 174.4° |
| P1 | C7 | C1 | H4 | 112.8° | 120.0° |
| P1 | C7 | C1 | C6 | 81.5° | 105.0° |
| P1 | C7 | C1 | C2 | 101.3° | 75.0° |
| P1 | C7 | C8 | H5 | 49.5° | 54.4° |
| P1 | C7 | C8 | H6 | 69.6° | 65.6° |
| C7 | P1 | O4 | H17 | 123.4° | 65.1° |
| C7 | P1 | O5 | H18 | 118.2° | 180.0° |
| C7 | C8 | C9 | H5 | 120.4° | 120.0° |
| C7 | C8 | C9 | H6 | 120.4° | 120.0° |
| C8 | C7 | C1 | H4 | 115.4° | 119.9° |
| C7 | C8 | C9 | C10 | 60.7° | 175.4° |
| C8 | C7 | C1 | C6 | 50.3° | 135.0° |
| C8 | C7 | C1 | C2 | 126.9° | 45.1° |
| C7 | C8 | H5 | H6 | 118.8° | 120.0° |
| C7 | C8 | C9 | H13 | 178.8° | 55.3° |
| C7 | C8 | C9 | H14 | 59.9° | 64.7° |
| C9 | C8 | C7 | C1 | 60.7° | 65.6° |
| C8 | C9 | C10 | O2 | 43.1° | 0.0° |
| C8 | C9 | C10 | H13 | 120.6° | 120.0° |
| C8 | C9 | C10 | H14 | 120.6° | 120.0° |
| C8 | C9 | C10 | N1 | 140.6° | 179.9° |
| C9 | C8 | C7 | H4 | 55.0° | 54.4° |
| C9 | C8 | H5 | H6 | 118.8° | 120.0° |
| C8 | C9 | H13 | H14 | 118.3° | 120.0° |
| C7 | C1 | C6 | C2 | 177.1° | 180.0° |
| C7 | C1 | C6 | C5 | 177.1° | 180.0° |
| C7 | C1 | C2 | C3 | 177.6° | 179.7° |
| C7 | C1 | C6 | H3 | 2.9° | 0.0° |
| C1 | C7 | C8 | H5 | 178.9° | 174.4° |
| C1 | C7 | C8 | H6 | 59.7° | 54.4° |
| C7 | C1 | C2 | H15 | 2.4° | 0.1° |
| O2 | C10 | C9 | N1 | 176.3° | 180.0° |
| O2 | C10 | N1 | O1 | 0.8° | 180.0° |
| O2 | C10 | N1 | C11 | 169.7° | 0.2° |
| O2 | C10 | C9 | H13 | 77.4° | 120.0° |
| O2 | C10 | C9 | H14 | 163.7° | 120.0° |
| C9 | C10 | N1 | O1 | 176.9° | 0.1° |
| C9 | C10 | N1 | C11 | 6.4° | 179.8° |
| C10 | C9 | C8 | H5 | 59.7° | 64.7° |
| C10 | C9 | C8 | H6 | 178.9° | 55.4° |
| C10 | C9 | H13 | H14 | 118.2° | 120.0° |
| C10 | N1 | O1 | C11 | 171.2° | 179.8° |
| C10 | N1 | C11 | C12 | 116.0° | 75.2° |
| N1 | C10 | C9 | H13 | 98.8° | 60.0° |
| N1 | C10 | C9 | H14 | 20.0° | 60.0° |
| C10 | N1 | O1 | H19 | 0.4° | 0.2° |
| C10 | N1 | C11 | H20 | 123.0° | 164.7° |
| C10 | N1 | C11 | H25 | 5.1° | 44.8° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H2 | 179.6° | 179.9° |
| C6 | C1 | C7 | H4 | 165.7° | 15.0° |
| C6 | C1 | C2 | H15 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | H15 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.4° | 0.5° |
| C2 | C1 | C6 | H3 | 180.0° | 180.0° |
| C2 | C1 | C7 | H4 | 11.5° | 165.0° |
| C1 | C2 | C3 | H16 | 179.5° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.4° | 0.2° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| O1 | N1 | C11 | C12 | 73.6° | 104.9° |
| O1 | N1 | C11 | H20 | 47.4° | 15.1° |
| O1 | N1 | C11 | H25 | 165.3° | 135.1° |
| N1 | C11 | C12 | H20 | 121.1° | 120.0° |
| N1 | C11 | C12 | H25 | 121.1° | 120.0° |
| N1 | C11 | C12 | C13 | 163.6° | 180.0° |
| C11 | N1 | O1 | H19 | 170.8° | 180.0° |
| N1 | C11 | H20 | H25 | 116.7° | 120.0° |
| N1 | C11 | C12 | H21 | 75.1° | 60.0° |
| N1 | C11 | C12 | H26 | 42.2° | 60.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | H16 | 180.0° | 179.5° |
| C2 | C3 | C4 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H3 | 179.6° | 180.0° |
| C5 | C4 | C3 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | H21 | 121.4° | 120.0° |
| C11 | C12 | C13 | H26 | 121.4° | 120.0° |
| C11 | C12 | C13 | C14 | 58.2° | 179.9° |
| C11 | C12 | C13 | H7 | 179.0° | 60.0° |
| C11 | C12 | C13 | H8 | 62.7° | 60.0° |
| C12 | C11 | H20 | H25 | 116.6° | 120.0° |
| C11 | C12 | H21 | H26 | 115.7° | 120.0° |
| C3 | C4 | C5 | H2 | 179.6° | 179.7° |
| C4 | C3 | C2 | H15 | 179.6° | 179.7° |
| C12 | C13 | C14 | C19 | 32.1° | 90.0° |
| C12 | C13 | C14 | H7 | 120.9° | 120.0° |
| C12 | C13 | C14 | H8 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 148.3° | 90.0° |
| C12 | C13 | H7 | H8 | 117.3° | 120.0° |
| C13 | C12 | C11 | H20 | 42.5° | 60.0° |
| C13 | C12 | H21 | H26 | 115.6° | 120.0° |
| C13 | C12 | C11 | H25 | 75.4° | 60.0° |
| C18 | C19 | C14 | H24 | 180.0° | 179.8° |
| C19 | C18 | C17 | H23 | 180.0° | 179.9° |
| C18 | C19 | C14 | C13 | 178.9° | 180.0° |
| C18 | C19 | C14 | C15 | 1.5° | 0.0° |
| C19 | C18 | C17 | O6 | 179.2° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.5° |
| C14 | C19 | C18 | C17 | 0.7° | 0.3° |
| C19 | C14 | C13 | C15 | 179.6° | 180.0° |
| C19 | C14 | C15 | C16 | 1.5° | 0.1° |
| C19 | C14 | C13 | H7 | 88.8° | 150.0° |
| C19 | C14 | C13 | H8 | 152.9° | 30.0° |
| C19 | C14 | C15 | H9 | 178.5° | 179.7° |
| C14 | C19 | C18 | H23 | 179.3° | 179.9° |
| C18 | C17 | O6 | C16 | 179.0° | 179.5° |
| C18 | C17 | O6 | C20 | 125.9° | 0.5° |
| C18 | C17 | C16 | C15 | 0.2° | 0.5° |
| C18 | C17 | C16 | H22 | 179.8° | 179.4° |
| C17 | C18 | C19 | H24 | 179.3° | 180.0° |
| C13 | C14 | C15 | C16 | 178.9° | 180.0° |
| C14 | C13 | H7 | H8 | 117.4° | 120.0° |
| C13 | C14 | C15 | H9 | 1.2° | 0.3° |
| C14 | C13 | C12 | H21 | 63.2° | 60.0° |
| C13 | C14 | C19 | H24 | 1.2° | 0.2° |
| C14 | C13 | C12 | H26 | 179.5° | 59.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.2° |
| C14 | C15 | C16 | H9 | 180.0° | 179.8° |
| C15 | C14 | C13 | H7 | 90.8° | 30.1° |
| C15 | C14 | C13 | H8 | 27.5° | 150.1° |
| C14 | C15 | C16 | H22 | 179.3° | 179.7° |
| C15 | C14 | C19 | H24 | 178.5° | 179.7° |
| O6 | C17 | C16 | C15 | 179.2° | 180.0° |
| C17 | O6 | C20 | H10 | 180.0° | 60.0° |
| C17 | O6 | C20 | H11 | 60.0° | 60.0° |
| C17 | O6 | C20 | H12 | 60.0° | 180.0° |
| O6 | C17 | C16 | H22 | 0.8° | 0.1° |
| O6 | C17 | C18 | H23 | 0.8° | 0.1° |
| C16 | C17 | O6 | C20 | 53.1° | 180.0° |
| C17 | C16 | C15 | H22 | 180.0° | 179.9° |
| C17 | C16 | C15 | H9 | 179.3° | 180.0° |
| C16 | C17 | C18 | H23 | 179.8° | 179.6° |
| O6 | C20 | H10 | H11 | 120.0° | 120.0° |
| O6 | C20 | H10 | H12 | 120.0° | 120.0° |
| O6 | C20 | H11 | H12 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.3° | 0.1° |
| H1 | C4 | C3 | H16 | 0.1° | 0.2° |
| H2 | C5 | C6 | H3 | 0.4° | 0.1° |
| H4 | C7 | C8 | H5 | 65.4° | 65.6° |
| H4 | C7 | C8 | H6 | 175.4° | 174.4° |
| H5 | C8 | C9 | H13 | 60.8° | 175.3° |
| H5 | C8 | C9 | H14 | 179.7° | 55.3° |
| H6 | C8 | C9 | H13 | 58.4° | 64.6° |
| H6 | C8 | C9 | H14 | 60.5° | 175.3° |
| H7 | C13 | C12 | H21 | 57.7° | 60.0° |
| H7 | C13 | C12 | H26 | 59.6° | 180.0° |
| H8 | C13 | C12 | H21 | 175.9° | 180.0° |
| H8 | C13 | C12 | H26 | 58.7° | 60.0° |
| H9 | C15 | C16 | H22 | 0.7° | 0.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.0° |
| H15 | C2 | C3 | H16 | 0.4° | 0.2° |
| H20 | C11 | C12 | H21 | 163.8° | 60.0° |
| H20 | C11 | C12 | H26 | 78.9° | 180.0° |
| H21 | C12 | C11 | H25 | 46.0° | 180.0° |
| H23 | C18 | C19 | H24 | 0.7° | 0.1° |
| H25 | C11 | C12 | H26 | 163.3° | 60.0° |
