A1L41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | P1 | doub | 1.48Å | 1.57Å | |
| O4 | P1 | sing | 1.61Å | 1.50Å | |
| P1 | O5 | sing | 1.61Å | 1.50Å | |
| P1 | C7 | sing | 1.82Å | 1.87Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O2 | C10 | doub | 1.21Å | 1.19Å | |
| C7 | C1 | sing | 1.51Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | N1 | sing | 1.35Å | 1.37Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| N1 | O1 | sing | 1.42Å | 1.47Å | |
| N1 | C11 | sing | 1.46Å | 1.34Å | |
| C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.31Å | |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | 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 | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| O4 | H12 | sing | 0.97Å | 0.95Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C16 | 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 | 110.4° | 109.5° |
| O3 | P1 | O5 | 111.8° | 109.5° |
| O3 | P1 | C7 | 107.8° | 109.5° |
| O4 | P1 | O5 | 111.8° | 109.5° |
| O4 | P1 | C7 | 108.7° | 109.5° |
| P1 | O4 | H12 | 109.5° | 114.0° |
| O5 | P1 | C7 | 106.0° | 109.5° |
| P1 | O5 | H11 | 109.5° | 114.0° |
| P1 | C7 | C8 | 110.7° | 109.5° |
| P1 | C7 | C1 | 112.4° | 109.4° |
| P1 | C7 | H4 | 103.6° | 109.5° |
| C7 | C8 | C9 | 112.1° | 109.5° |
| C8 | C7 | C1 | 115.0° | 109.5° |
| C8 | C7 | H4 | 106.9° | 109.5° |
| C7 | C8 | H5 | 108.8° | 109.5° |
| C7 | C8 | H6 | 108.8° | 109.4° |
| C8 | C9 | C10 | 111.5° | 109.5° |
| C9 | C8 | H5 | 108.8° | 109.5° |
| C9 | C8 | H6 | 108.8° | 109.4° |
| C8 | C9 | H15 | 109.0° | 109.5° |
| C8 | C9 | H16 | 109.0° | 109.4° |
| O2 | C10 | C9 | 116.7° | 120.0° |
| O2 | C10 | N1 | 120.1° | 120.0° |
| C7 | C1 | C2 | 121.6° | 120.0° |
| C7 | C1 | C6 | 117.8° | 120.0° |
| C1 | C7 | H4 | 107.5° | 109.5° |
| C9 | C10 | N1 | 123.2° | 120.0° |
| C10 | C9 | H15 | 108.9° | 109.6° |
| C10 | C9 | H16 | 109.0° | 109.4° |
| C10 | N1 | O1 | 116.0° | 120.0° |
| C10 | N1 | C11 | 118.9° | 120.0° |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C1 | C2 | H14 | 119.8° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 117.3° | 120.0° |
| C2 | C3 | H13 | 121.4° | 120.0° |
| C3 | C2 | H14 | 119.8° | 120.0° |
| O1 | N1 | C11 | 123.8° | 120.0° |
| N1 | O1 | H17 | 109.5° | 114.0° |
| N1 | C11 | C12 | 128.0° | 109.4° |
| N1 | C11 | H18 | 104.7° | 109.5° |
| N1 | C11 | H25 | 104.7° | 109.5° |
| C6 | C5 | C4 | 118.2° | 120.0° |
| C6 | C5 | H2 | 120.9° | 120.0° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 123.7° | 120.0° |
| C3 | C4 | H1 | 118.1° | 120.0° |
| C4 | C3 | H13 | 121.4° | 120.0° |
| C11 | C12 | C13 | 121.3° | 109.5° |
| C12 | C11 | H18 | 104.6° | 109.5° |
| C11 | C12 | H19 | 106.4° | 109.5° |
| C12 | C11 | H25 | 104.6° | 109.4° |
| C11 | C12 | H26 | 106.4° | 109.5° |
| C5 | C4 | H1 | 118.1° | 120.0° |
| C4 | C5 | H2 | 120.9° | 120.0° |
| C12 | C13 | C14 | 111.0° | 109.5° |
| C12 | C13 | H7 | 109.1° | 109.5° |
| C12 | C13 | H8 | 109.1° | 109.5° |
| C13 | C12 | H19 | 106.4° | 109.5° |
| C13 | C12 | H26 | 106.4° | 109.5° |
| C13 | C14 | C15 | 114.8° | 109.4° |
| C14 | C13 | H7 | 109.1° | 109.5° |
| C14 | C13 | H8 | 109.1° | 109.5° |
| C13 | C14 | H20 | 108.1° | 109.5° |
| C13 | C14 | H21 | 108.1° | 109.4° |
| C19 | C20 | C15 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C19 | C20 | H10 | 120.0° | 120.0° |
| C20 | C19 | H22 | 119.7° | 120.0° |
| C20 | C15 | C14 | 120.7° | 120.0° |
| C20 | C15 | C16 | 118.7° | 120.0° |
| C15 | C20 | H10 | 120.0° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C15 | C14 | H20 | 108.1° | 109.5° |
| C15 | C14 | H21 | 108.1° | 109.5° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C18 | C19 | H22 | 119.7° | 120.0° |
| C19 | C18 | H23 | 120.1° | 120.0° |
| C15 | C16 | C17 | 122.1° | 120.0° |
| C15 | C16 | H24 | 118.9° | 120.0° |
| C18 | C17 | C16 | 118.8° | 120.0° |
| C18 | C17 | H9 | 120.6° | 120.0° |
| C17 | C18 | H23 | 120.0° | 120.0° |
| C16 | C17 | H9 | 120.6° | 120.0° |
| C17 | C16 | H24 | 119.0° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.4° | 109.4° |
| H15 | C9 | H16 | 109.5° | 109.4° |
| H18 | C11 | H25 | 109.5° | 109.5° |
| H19 | C12 | H26 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | P1 | O4 | O5 | 125.1° | 120.0° |
| O3 | P1 | O4 | C7 | 118.1° | 120.0° |
| O3 | P1 | O5 | C7 | 117.3° | 120.0° |
| O3 | P1 | C7 | C8 | 45.7° | 174.3° |
| O3 | P1 | C7 | C1 | 175.7° | 54.3° |
| O3 | P1 | C7 | H4 | 68.6° | 65.7° |
| O3 | P1 | O5 | H11 | 0.0° | 54.9° |
| O3 | P1 | O4 | H12 | 0.0° | 60.0° |
| O4 | P1 | O5 | C7 | 118.4° | 120.0° |
| O4 | P1 | C7 | C8 | 74.0° | 65.8° |
| O4 | P1 | C7 | C1 | 56.0° | 174.2° |
| O4 | P1 | C7 | H4 | 171.7° | 54.3° |
| O4 | P1 | O5 | H11 | 124.4° | 174.9° |
| O5 | P1 | C7 | C8 | 165.6° | 54.2° |
| O5 | P1 | C7 | C1 | 64.4° | 65.8° |
| O5 | P1 | C7 | H4 | 51.3° | 174.3° |
| O5 | P1 | O4 | H12 | 125.1° | 180.0° |
| P1 | C7 | C8 | C1 | 128.6° | 120.0° |
| P1 | C7 | C8 | H4 | 112.2° | 120.0° |
| P1 | C7 | C8 | C9 | 171.1° | 66.2° |
| P1 | C7 | C1 | H4 | 113.3° | 120.0° |
| P1 | C7 | C1 | C2 | 89.0° | 105.0° |
| P1 | C7 | C1 | C6 | 94.1° | 75.0° |
| P1 | C7 | C8 | H5 | 50.7° | 53.9° |
| P1 | C7 | C8 | H6 | 68.6° | 173.9° |
| C7 | P1 | O5 | H11 | 117.2° | 65.1° |
| C7 | P1 | O4 | H12 | 118.1° | 60.0° |
| C7 | C8 | C9 | H5 | 120.4° | 120.1° |
| C7 | C8 | C9 | H6 | 120.4° | 120.0° |
| C8 | C7 | C1 | H4 | 118.9° | 120.0° |
| C7 | C8 | C9 | C10 | 56.2° | 174.6° |
| C8 | C7 | C1 | C2 | 38.8° | 135.0° |
| C8 | C7 | C1 | C6 | 138.0° | 45.0° |
| C7 | C8 | H5 | H6 | 118.8° | 120.0° |
| C7 | C8 | C9 | H15 | 176.5° | 54.5° |
| C7 | C8 | C9 | H16 | 64.1° | 65.5° |
| C8 | C9 | C10 | O2 | 48.9° | 0.1° |
| C9 | C8 | C7 | C1 | 60.3° | 173.9° |
| C8 | C9 | C10 | H15 | 120.3° | 120.1° |
| C8 | C9 | C10 | H16 | 120.3° | 119.9° |
| C8 | C9 | C10 | N1 | 130.8° | 180.0° |
| C9 | C8 | C7 | H4 | 58.9° | 53.8° |
| C9 | C8 | H5 | H6 | 118.8° | 120.0° |
| C8 | C9 | H15 | H16 | 119.1° | 119.9° |
| O2 | C10 | C9 | N1 | 179.7° | 179.9° |
| O2 | C10 | N1 | O1 | 2.6° | 180.0° |
| O2 | C10 | N1 | C11 | 164.9° | 0.3° |
| O2 | C10 | C9 | H15 | 71.4° | 120.0° |
| O2 | C10 | C9 | H16 | 169.2° | 120.0° |
| C7 | C1 | C2 | C6 | 176.8° | 180.0° |
| C7 | C1 | C2 | C3 | 179.3° | 179.7° |
| C7 | C1 | C6 | C5 | 178.5° | 180.0° |
| C7 | C1 | C6 | H3 | 1.5° | 0.0° |
| C1 | C7 | C8 | H5 | 179.3° | 66.0° |
| C1 | C7 | C8 | H6 | 60.1° | 53.9° |
| C7 | C1 | C2 | H14 | 0.7° | 0.0° |
| C9 | C10 | N1 | O1 | 177.7° | 0.1° |
| C9 | C10 | N1 | C11 | 14.8° | 179.8° |
| C10 | C9 | C8 | H5 | 64.2° | 65.3° |
| C10 | C9 | C8 | H6 | 176.6° | 54.6° |
| C10 | C9 | H15 | H16 | 119.1° | 120.0° |
| C10 | N1 | O1 | C11 | 166.8° | 179.7° |
| C10 | N1 | C11 | C12 | 168.3° | 75.3° |
| N1 | C10 | C9 | H15 | 108.9° | 59.9° |
| N1 | C10 | C9 | H16 | 10.5° | 60.1° |
| C10 | N1 | O1 | H17 | 1.2° | 0.3° |
| C10 | N1 | C11 | H18 | 69.3° | 164.7° |
| C10 | N1 | C11 | H25 | 45.8° | 44.7° |
| C1 | C2 | C3 | H14 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.6° | 0.1° |
| C1 | C2 | C3 | C4 | 2.1° | 0.6° |
| C2 | C1 | C6 | H3 | 178.4° | 180.0° |
| C2 | C1 | C7 | H4 | 157.7° | 15.0° |
| C1 | C2 | C3 | H13 | 177.9° | 179.7° |
| C6 | C1 | C2 | C3 | 2.5° | 0.3° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C1 | C7 | H4 | 19.2° | 165.0° |
| C6 | C1 | C2 | H14 | 177.5° | 180.0° |
| C2 | C3 | C4 | H13 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.8° | 0.6° |
| C2 | C3 | C4 | H1 | 179.2° | 179.7° |
| O1 | N1 | C11 | C12 | 1.8° | 105.0° |
| O1 | N1 | C11 | H18 | 124.2° | 15.0° |
| O1 | N1 | C11 | H25 | 120.7° | 135.0° |
| N1 | C11 | C12 | H18 | 122.4° | 120.0° |
| N1 | C11 | C12 | H25 | 122.5° | 120.0° |
| N1 | C11 | C12 | C13 | 179.8° | 180.0° |
| C11 | N1 | O1 | H17 | 165.7° | 180.0° |
| N1 | C11 | H18 | H25 | 111.7° | 120.0° |
| N1 | C11 | C12 | H19 | 58.2° | 60.0° |
| N1 | C11 | C12 | H26 | 58.5° | 60.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.4° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 179.9° | 179.8° |
| C4 | C3 | C2 | H14 | 177.9° | 179.7° |
| C11 | C12 | C13 | H19 | 121.7° | 120.0° |
| C11 | C12 | C13 | H26 | 121.7° | 120.0° |
| C11 | C12 | C13 | C14 | 112.2° | 180.0° |
| C11 | C12 | C13 | H7 | 8.1° | 60.0° |
| C11 | C12 | C13 | H8 | 127.5° | 60.0° |
| C12 | C11 | H18 | H25 | 111.7° | 120.0° |
| C11 | C12 | H19 | H26 | 114.7° | 120.0° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C3 | H13 | 179.2° | 179.7° |
| C12 | C13 | C14 | H7 | 120.3° | 120.1° |
| C12 | C13 | C14 | H8 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 144.5° | 180.0° |
| C12 | C13 | H7 | H8 | 119.2° | 120.0° |
| C13 | C12 | C11 | H18 | 57.8° | 60.0° |
| C13 | C12 | H19 | H26 | 114.6° | 120.1° |
| C12 | C13 | C14 | H20 | 94.7° | 60.0° |
| C12 | C13 | C14 | H21 | 23.7° | 60.1° |
| C13 | C12 | C11 | H25 | 57.3° | 60.1° |
| C13 | C14 | C15 | C20 | 93.6° | 90.3° |
| C13 | C14 | C15 | H20 | 120.8° | 120.0° |
| C13 | C14 | C15 | H21 | 120.8° | 119.9° |
| C13 | C14 | C15 | C16 | 88.2° | 90.0° |
| C14 | C13 | H7 | H8 | 119.3° | 120.0° |
| C14 | C13 | C12 | H19 | 126.2° | 60.0° |
| C13 | C14 | H20 | H21 | 117.6° | 120.0° |
| C14 | C13 | C12 | H26 | 9.5° | 60.0° |
| C19 | C20 | C15 | H10 | 180.0° | 179.9° |
| C19 | C20 | C15 | C14 | 179.3° | 179.7° |
| C20 | C19 | C18 | H22 | 180.0° | 179.9° |
| C19 | C20 | C15 | C16 | 1.1° | 0.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.0° |
| C20 | C19 | C18 | H23 | 179.6° | 180.0° |
| C20 | C15 | C14 | C16 | 178.1° | 179.7° |
| C15 | C20 | C19 | C18 | 0.8° | 0.0° |
| C20 | C15 | C16 | C17 | 1.1° | 0.0° |
| C20 | C15 | C14 | H20 | 145.5° | 149.7° |
| C20 | C15 | C14 | H21 | 27.1° | 29.7° |
| C15 | C20 | C19 | H22 | 179.2° | 180.0° |
| C20 | C15 | C16 | H24 | 178.9° | 180.0° |
| C14 | C15 | C16 | C17 | 179.2° | 179.7° |
| C15 | C14 | C13 | H7 | 24.3° | 59.9° |
| C15 | C14 | C13 | H8 | 95.3° | 60.0° |
| C14 | C15 | C20 | H10 | 0.7° | 0.3° |
| C15 | C14 | H20 | H21 | 117.5° | 120.1° |
| C14 | C15 | C16 | H24 | 0.8° | 0.3° |
| C19 | C18 | C17 | H23 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H9 | 179.7° | 179.9° |
| C18 | C19 | C20 | H10 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.0° |
| C15 | C16 | C17 | H24 | 180.0° | 180.0° |
| C15 | C16 | C17 | H9 | 179.3° | 179.9° |
| C16 | C15 | C20 | H10 | 178.9° | 180.0° |
| C16 | C15 | C14 | H20 | 32.6° | 30.0° |
| C16 | C15 | C14 | H21 | 151.0° | 150.0° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C17 | C18 | C19 | H22 | 179.6° | 180.0° |
| C18 | C17 | C16 | H24 | 179.4° | 180.0° |
| C16 | C17 | C18 | H23 | 179.7° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.0° |
| H1 | C4 | C3 | H13 | 0.8° | 0.0° |
| H2 | C5 | C6 | H3 | 0.2° | 0.1° |
| H4 | C7 | C8 | H5 | 61.5° | 173.9° |
| H4 | C7 | C8 | H6 | 179.3° | 66.1° |
| H5 | C8 | C9 | H15 | 56.1° | 174.6° |
| H5 | C8 | C9 | H16 | 175.5° | 54.6° |
| H6 | C8 | C9 | H15 | 63.1° | 65.5° |
| H6 | C8 | C9 | H16 | 56.3° | 174.6° |
| H7 | C13 | C12 | H19 | 113.6° | 60.0° |
| H7 | C13 | C14 | H20 | 145.1° | 180.0° |
| H7 | C13 | C14 | H21 | 96.5° | 60.0° |
| H7 | C13 | C12 | H26 | 129.7° | 179.9° |
| H8 | C13 | C12 | H19 | 5.9° | 180.0° |
| H8 | C13 | C14 | H20 | 25.6° | 60.0° |
| H8 | C13 | C14 | H21 | 144.0° | 180.0° |
| H8 | C13 | C12 | H26 | 110.8° | 60.0° |
| H9 | C17 | C18 | H23 | 0.3° | 0.1° |
| H9 | C17 | C16 | H24 | 0.6° | 0.0° |
| H10 | C20 | C19 | H22 | 0.8° | 0.1° |
| H13 | C3 | C2 | H14 | 2.1° | 0.0° |
| H18 | C11 | C12 | H19 | 179.4° | 60.0° |
| H18 | C11 | C12 | H26 | 63.9° | 180.0° |
| H19 | C12 | C11 | H25 | 64.3° | 180.0° |
| H22 | C19 | C18 | H23 | 0.4° | 0.1° |
| H25 | C11 | C12 | H26 | 179.0° | 60.0° |
