A1L44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.52Å | |
| O4 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | O5 | sing | 1.61Å | 1.52Å | |
| P1 | C7 | sing | 1.82Å | 1.87Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C7 | C1 | sing | 1.51Å | 1.51Å | |
| O2 | C10 | doub | 1.21Å | 1.21Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | N1 | sing | 1.35Å | 1.36Å | |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | O1 | sing | 1.42Å | 1.40Å | |
| N1 | C11 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.50Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| 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 | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O4 | H14 | sing | 0.97Å | 0.95Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| O1 | H19 | sing | 0.97Å | 0.95Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C16 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | P1 | O4 | 111.8° | 109.5° |
| O3 | P1 | O5 | 103.3° | 109.5° |
| O3 | P1 | C7 | 103.4° | 109.5° |
| O4 | P1 | O5 | 107.6° | 109.5° |
| O4 | P1 | C7 | 118.6° | 109.5° |
| P1 | O4 | H14 | 109.5° | 114.0° |
| O5 | P1 | C7 | 111.2° | 109.5° |
| P1 | O5 | H13 | 109.5° | 114.0° |
| P1 | C7 | C8 | 111.8° | 109.5° |
| P1 | C7 | C1 | 113.5° | 109.5° |
| P1 | C7 | H4 | 104.0° | 109.5° |
| C7 | C8 | C9 | 114.3° | 109.5° |
| C8 | C7 | C1 | 112.1° | 109.5° |
| C8 | C7 | H4 | 107.4° | 109.4° |
| C7 | C8 | H5 | 108.2° | 109.4° |
| C7 | C8 | H6 | 108.2° | 109.5° |
| C8 | C9 | C10 | 112.4° | 109.4° |
| C9 | C8 | H5 | 108.3° | 109.5° |
| C9 | C8 | H6 | 108.3° | 109.5° |
| C8 | C9 | H17 | 108.7° | 109.4° |
| C8 | C9 | H18 | 108.7° | 109.5° |
| C7 | C1 | C6 | 121.1° | 120.0° |
| C7 | C1 | C2 | 118.4° | 120.0° |
| C1 | C7 | H4 | 107.5° | 109.5° |
| O2 | C10 | C9 | 118.4° | 120.0° |
| O2 | C10 | N1 | 119.9° | 120.0° |
| C9 | C10 | N1 | 121.6° | 119.9° |
| C10 | C9 | H17 | 108.7° | 109.5° |
| C10 | C9 | H18 | 108.7° | 109.5° |
| C10 | N1 | O1 | 112.9° | 120.1° |
| C10 | N1 | C11 | 130.6° | 119.9° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H16 | 120.0° | 120.0° |
| C6 | C5 | C4 | 119.0° | 120.1° |
| C6 | C5 | H2 | 120.5° | 120.0° |
| C5 | C6 | H3 | 120.0° | 120.1° |
| O1 | N1 | C11 | 116.3° | 120.0° |
| N1 | O1 | H19 | 109.5° | 113.9° |
| N1 | C11 | C12 | 113.3° | 109.5° |
| N1 | C11 | H20 | 108.5° | 109.5° |
| N1 | C11 | H21 | 108.5° | 109.5° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | H15 | 120.2° | 120.0° |
| C3 | C2 | H16 | 120.0° | 120.0° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.7° | 109.5° |
| C12 | C11 | H20 | 108.5° | 109.5° |
| C12 | C11 | H21 | 108.5° | 109.5° |
| C11 | C12 | H22 | 106.9° | 109.5° |
| C11 | C12 | H23 | 106.9° | 109.5° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | H15 | 120.2° | 119.9° |
| C12 | C13 | C14 | 113.5° | 109.5° |
| C12 | C13 | H7 | 108.5° | 109.5° |
| C12 | C13 | H8 | 108.5° | 109.4° |
| C13 | C12 | H22 | 106.9° | 109.5° |
| C13 | C12 | H23 | 106.9° | 109.5° |
| C18 | C19 | C14 | 121.1° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C18 | C19 | H24 | 119.4° | 120.0° |
| C19 | C18 | H25 | 119.8° | 120.0° |
| C19 | C14 | C13 | 119.9° | 120.0° |
| C19 | C14 | C15 | 118.5° | 120.0° |
| C14 | C19 | H24 | 119.4° | 120.0° |
| C18 | C17 | C20 | 117.9° | 120.0° |
| C18 | C17 | C16 | 119.6° | 120.0° |
| C17 | C18 | H25 | 119.8° | 120.0° |
| C13 | C14 | C15 | 121.7° | 120.0° |
| C14 | C13 | H7 | 108.4° | 109.4° |
| C14 | C13 | H8 | 108.5° | 109.5° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H9 | 119.9° | 120.0° |
| C20 | C17 | C16 | 122.5° | 120.1° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| C17 | C20 | H11 | 109.4° | 109.5° |
| C17 | C20 | H12 | 109.5° | 109.5° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | H26 | 120.0° | 120.0° |
| C16 | C15 | H9 | 119.9° | 120.0° |
| C15 | C16 | H26 | 120.0° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.4° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 109.4° |
| H22 | C12 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O4 | O5 | 112.7° | 120.0° |
| O3 | P1 | O4 | C7 | 120.1° | 120.0° |
| O3 | P1 | O5 | C7 | 110.3° | 120.0° |
| O3 | P1 | C7 | C8 | 47.1° | 64.9° |
| O3 | P1 | C7 | C1 | 175.1° | 175.1° |
| O3 | P1 | C7 | H4 | 68.4° | 55.1° |
| O3 | P1 | O5 | H13 | 0.0° | 60.0° |
| O3 | P1 | O4 | H14 | 0.0° | 174.9° |
| O4 | P1 | O5 | C7 | 131.4° | 120.0° |
| O4 | P1 | C7 | C8 | 77.2° | 55.1° |
| O4 | P1 | C7 | C1 | 50.8° | 64.9° |
| O4 | P1 | C7 | H4 | 167.2° | 175.1° |
| O4 | P1 | O5 | H13 | 118.3° | 60.0° |
| O5 | P1 | C7 | C8 | 157.3° | 175.1° |
| O5 | P1 | C7 | C1 | 74.7° | 55.2° |
| O5 | P1 | C7 | H4 | 41.8° | 64.9° |
| O5 | P1 | O4 | H14 | 112.7° | 54.9° |
| P1 | C7 | C8 | C1 | 128.7° | 120.0° |
| P1 | C7 | C8 | H4 | 113.5° | 120.0° |
| P1 | C7 | C8 | C9 | 178.2° | 66.1° |
| P1 | C7 | C1 | H4 | 114.4° | 120.1° |
| P1 | C7 | C1 | C6 | 83.3° | 105.1° |
| P1 | C7 | C1 | C2 | 99.7° | 75.0° |
| P1 | C7 | C8 | H5 | 57.5° | 53.8° |
| P1 | C7 | C8 | H6 | 61.0° | 173.8° |
| C7 | P1 | O5 | H13 | 110.3° | 180.0° |
| C7 | P1 | O4 | H14 | 120.1° | 65.1° |
| C7 | C8 | C9 | H5 | 120.7° | 119.9° |
| C7 | C8 | C9 | H6 | 120.7° | 120.0° |
| C8 | C7 | C1 | H4 | 117.8° | 120.0° |
| C7 | C8 | C9 | C10 | 62.0° | 174.6° |
| C8 | C7 | C1 | C6 | 44.5° | 135.0° |
| C8 | C7 | C1 | C2 | 132.4° | 45.0° |
| C7 | C8 | H5 | H6 | 117.8° | 120.0° |
| C7 | C8 | C9 | H17 | 177.5° | 54.6° |
| C7 | C8 | C9 | H18 | 58.4° | 65.4° |
| C9 | C8 | C7 | C1 | 53.1° | 173.9° |
| C8 | C9 | C10 | O2 | 43.1° | 0.0° |
| C8 | C9 | C10 | H17 | 120.4° | 119.9° |
| C8 | C9 | C10 | H18 | 120.5° | 120.0° |
| C8 | C9 | C10 | N1 | 140.1° | 180.0° |
| C9 | C8 | C7 | H4 | 64.8° | 53.9° |
| C9 | C8 | H5 | H6 | 117.8° | 120.0° |
| C8 | C9 | H17 | H18 | 118.7° | 120.0° |
| C7 | C1 | C6 | C2 | 176.9° | 180.0° |
| C7 | C1 | C6 | C5 | 179.7° | 180.0° |
| C7 | C1 | C2 | C3 | 179.7° | 179.7° |
| C7 | C1 | C6 | H3 | 0.3° | 0.1° |
| C1 | C7 | C8 | H5 | 173.8° | 66.2° |
| C1 | C7 | C8 | H6 | 67.7° | 53.8° |
| C7 | C1 | C2 | H16 | 0.3° | 0.0° |
| O2 | C10 | C9 | N1 | 176.8° | 180.0° |
| O2 | C10 | N1 | O1 | 4.9° | 180.0° |
| O2 | C10 | N1 | C11 | 169.9° | 0.3° |
| O2 | C10 | C9 | H17 | 77.3° | 119.9° |
| O2 | C10 | C9 | H18 | 163.6° | 120.0° |
| C9 | C10 | N1 | O1 | 178.4° | 0.0° |
| C9 | C10 | N1 | C11 | 6.8° | 179.7° |
| C10 | C9 | C8 | H5 | 58.7° | 65.4° |
| C10 | C9 | C8 | H6 | 177.3° | 54.6° |
| C10 | C9 | H17 | H18 | 118.6° | 120.1° |
| C10 | N1 | O1 | C11 | 175.6° | 179.8° |
| C10 | N1 | C11 | C12 | 99.5° | 75.3° |
| N1 | C10 | C9 | H17 | 99.5° | 60.1° |
| N1 | C10 | C9 | H18 | 19.6° | 60.0° |
| C10 | N1 | O1 | H19 | 2.3° | 0.3° |
| C10 | N1 | C11 | H20 | 139.9° | 164.7° |
| C10 | N1 | C11 | H21 | 21.0° | 44.7° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 2.8° | 0.3° |
| C1 | C6 | C5 | C4 | 1.7° | 0.0° |
| C1 | C6 | C5 | H2 | 178.2° | 180.0° |
| C6 | C1 | C7 | H4 | 162.2° | 15.0° |
| C6 | C1 | C2 | H16 | 177.3° | 180.0° |
| C2 | C1 | C6 | C5 | 2.8° | 0.0° |
| C1 | C2 | C3 | H16 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.7° | 0.6° |
| C2 | C1 | C6 | H3 | 177.2° | 180.0° |
| C2 | C1 | C7 | H4 | 14.7° | 165.0° |
| C1 | C2 | C3 | H15 | 178.3° | 179.7° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.3° |
| C6 | C5 | C4 | H1 | 179.3° | 179.9° |
| O1 | N1 | C11 | C12 | 85.8° | 105.0° |
| O1 | N1 | C11 | H20 | 34.8° | 15.0° |
| O1 | N1 | C11 | H21 | 153.7° | 135.0° |
| N1 | C11 | C12 | H20 | 120.5° | 120.0° |
| N1 | C11 | C12 | H21 | 120.5° | 120.0° |
| N1 | C11 | C12 | C13 | 160.3° | 180.0° |
| C11 | N1 | O1 | H19 | 173.3° | 180.0° |
| N1 | C11 | H20 | H21 | 118.2° | 120.0° |
| N1 | C11 | C12 | H22 | 78.3° | 60.0° |
| N1 | C11 | C12 | H23 | 38.9° | 60.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C2 | C3 | C4 | H15 | 180.0° | 179.7° |
| C2 | C3 | C4 | H1 | 179.4° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H3 | 178.3° | 179.9° |
| C5 | C4 | C3 | H15 | 179.4° | 179.7° |
| C11 | C12 | C13 | H22 | 121.4° | 120.0° |
| C11 | C12 | C13 | H23 | 121.4° | 120.0° |
| C11 | C12 | C13 | C14 | 57.4° | 180.0° |
| C11 | C12 | C13 | H7 | 178.0° | 60.0° |
| C11 | C12 | C13 | H8 | 63.2° | 60.0° |
| C12 | C11 | H20 | H21 | 118.3° | 120.0° |
| C11 | C12 | H22 | H23 | 115.4° | 120.0° |
| C3 | C4 | C5 | H2 | 179.3° | 179.7° |
| C4 | C3 | C2 | H16 | 178.3° | 179.7° |
| C12 | C13 | C14 | C19 | 48.5° | 90.0° |
| C12 | C13 | C14 | H7 | 120.6° | 120.0° |
| C12 | C13 | C14 | H8 | 120.6° | 120.0° |
| C12 | C13 | C14 | C15 | 130.0° | 90.0° |
| C12 | C13 | H7 | H8 | 118.2° | 119.9° |
| C13 | C12 | C11 | H20 | 39.7° | 60.0° |
| C13 | C12 | C11 | H21 | 79.2° | 60.0° |
| C13 | C12 | H22 | H23 | 115.4° | 120.0° |
| C18 | C19 | C14 | H24 | 180.0° | 180.0° |
| C19 | C18 | C17 | H25 | 180.0° | 180.0° |
| C18 | C19 | C14 | C13 | 177.6° | 180.0° |
| C18 | C19 | C14 | C15 | 1.0° | 0.1° |
| C19 | C18 | C17 | C20 | 179.2° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C14 | C19 | C18 | C17 | 0.7° | 0.0° |
| C19 | C14 | C13 | C15 | 178.6° | 179.9° |
| C19 | C14 | C15 | C16 | 0.8° | 0.1° |
| C19 | C14 | C13 | H7 | 72.1° | 150.0° |
| C19 | C14 | C13 | H8 | 169.1° | 29.9° |
| C19 | C14 | C15 | H9 | 179.2° | 179.8° |
| C14 | C19 | C18 | H25 | 179.2° | 180.0° |
| C18 | C17 | C20 | C16 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C18 | C17 | C20 | H10 | 89.7° | 90.0° |
| C18 | C17 | C20 | H11 | 150.3° | 30.1° |
| C18 | C17 | C20 | H12 | 30.3° | 150.1° |
| C17 | C18 | C19 | H24 | 179.3° | 180.0° |
| C18 | C17 | C16 | H26 | 180.0° | 179.8° |
| C13 | C14 | C15 | C16 | 177.8° | 180.0° |
| C14 | C13 | H7 | H8 | 118.2° | 120.1° |
| C13 | C14 | C15 | H9 | 2.2° | 0.3° |
| C14 | C13 | C12 | H22 | 64.0° | 60.0° |
| C14 | C13 | C12 | H23 | 178.9° | 60.0° |
| C13 | C14 | C19 | H24 | 2.4° | 0.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C15 | C14 | C13 | H7 | 109.4° | 29.9° |
| C15 | C14 | C13 | H8 | 9.5° | 150.0° |
| C15 | C14 | C19 | H24 | 179.0° | 180.0° |
| C14 | C15 | C16 | H26 | 179.7° | 179.8° |
| C20 | C17 | C16 | C15 | 179.4° | 180.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.1° |
| C17 | C20 | H10 | H12 | 120.0° | 120.0° |
| C17 | C20 | H11 | H12 | 120.0° | 120.0° |
| C20 | C17 | C18 | H25 | 0.8° | 0.0° |
| C20 | C17 | C16 | H26 | 0.6° | 0.2° |
| C17 | C16 | C15 | H26 | 180.0° | 179.9° |
| C17 | C16 | C15 | H9 | 179.7° | 179.7° |
| C16 | C17 | C20 | H10 | 89.7° | 90.0° |
| C16 | C17 | C20 | H11 | 30.3° | 149.9° |
| C16 | C17 | C20 | H12 | 150.3° | 29.9° |
| C16 | C17 | C18 | H25 | 179.8° | 180.0° |
| H1 | C4 | C5 | H2 | 0.7° | 0.0° |
| H1 | C4 | C3 | H15 | 0.6° | 0.1° |
| H2 | C5 | C6 | H3 | 1.8° | 0.1° |
| H4 | C7 | C8 | H5 | 55.9° | 173.8° |
| H4 | C7 | C8 | H6 | 174.5° | 66.2° |
| H5 | C8 | C9 | H17 | 61.8° | 174.6° |
| H5 | C8 | C9 | H18 | 179.1° | 54.5° |
| H6 | C8 | C9 | H17 | 56.8° | 65.4° |
| H6 | C8 | C9 | H18 | 62.3° | 174.5° |
| H7 | C13 | C12 | H22 | 56.6° | 60.0° |
| H7 | C13 | C12 | H23 | 60.6° | 180.0° |
| H8 | C13 | C12 | H22 | 175.4° | 180.0° |
| H8 | C13 | C12 | H23 | 58.3° | 60.0° |
| H9 | C15 | C16 | H26 | 0.3° | 0.1° |
| H10 | C20 | H11 | H12 | 120.0° | 119.9° |
| H15 | C3 | C2 | H16 | 1.6° | 0.0° |
| H20 | C11 | C12 | H22 | 161.2° | 60.1° |
| H20 | C11 | C12 | H23 | 81.7° | 180.0° |
| H21 | C11 | C12 | H22 | 42.3° | 180.0° |
| H21 | C11 | C12 | H23 | 159.4° | 60.1° |
| H24 | C19 | C18 | H25 | 0.8° | 0.0° |
