A1L90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | P1 | doub | 1.48Å | 1.57Å | |
| O6 | P1 | sing | 1.61Å | 1.53Å | |
| P1 | O7 | sing | 1.61Å | 1.51Å | |
| P1 | C7 | sing | 1.82Å | 1.84Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| O1 | C10 | doub | 1.21Å | 1.23Å | |
| C7 | C1 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N1 | sing | 1.35Å | 1.37Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | O2 | sing | 1.42Å | 1.40Å | |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| C15 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | sing | 1.48Å | 1.48Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O4 | doub | 1.21Å | 1.23Å | |
| C16 | N2 | sing | 1.35Å | 1.36Å | |
| C13 | N2 | sing | 1.35Å | 1.40Å | |
| C13 | O3 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| N2 | C12 | sing | 1.46Å | 1.52Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | 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 | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| O6 | H13 | sing | 0.97Å | 0.95Å | |
| O7 | H14 | sing | 0.97Å | 0.95Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | P1 | O6 | 111.8° | 109.4° |
| O5 | P1 | O7 | 110.6° | 109.5° |
| O5 | P1 | C7 | 105.0° | 109.5° |
| O6 | P1 | O7 | 113.2° | 109.5° |
| O6 | P1 | C7 | 109.2° | 109.5° |
| P1 | O6 | H13 | 109.5° | 114.0° |
| O7 | P1 | C7 | 106.6° | 109.5° |
| P1 | O7 | H14 | 109.5° | 114.0° |
| P1 | C7 | C8 | 114.2° | 109.4° |
| P1 | C7 | C1 | 112.9° | 109.5° |
| P1 | C7 | H4 | 104.1° | 109.5° |
| C7 | C8 | C9 | 114.0° | 109.4° |
| C8 | C7 | C1 | 110.7° | 109.4° |
| C8 | C7 | H4 | 107.2° | 109.4° |
| C7 | C8 | H5 | 108.3° | 109.4° |
| C7 | C8 | H6 | 108.3° | 109.5° |
| C8 | C9 | C10 | 109.4° | 109.5° |
| C9 | C8 | H5 | 108.3° | 109.5° |
| C9 | C8 | H6 | 108.3° | 109.5° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| O1 | C10 | C9 | 116.6° | 120.0° |
| O1 | C10 | N1 | 116.8° | 120.0° |
| C7 | C1 | C6 | 121.5° | 120.0° |
| C7 | C1 | C2 | 118.0° | 120.0° |
| C1 | C7 | H4 | 107.1° | 109.5° |
| C9 | C10 | N1 | 126.5° | 120.0° |
| C10 | C9 | H9 | 109.5° | 109.5° |
| C10 | C9 | H10 | 109.5° | 109.4° |
| C10 | N1 | O2 | 122.5° | 120.0° |
| C10 | N1 | C11 | 122.9° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.5° |
| C19 | C18 | C17 | 121.8° | 120.5° |
| C19 | C18 | H20 | 119.1° | 119.8° |
| C18 | C19 | H21 | 120.1° | 119.8° |
| C19 | C20 | C15 | 118.4° | 119.7° |
| C19 | C20 | H8 | 120.8° | 120.1° |
| C20 | C19 | H21 | 120.1° | 119.8° |
| C18 | C17 | C14 | 117.6° | 119.7° |
| C18 | C17 | H7 | 121.2° | 120.1° |
| C17 | C18 | H20 | 119.1° | 119.8° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C1 | C6 | C5 | 118.8° | 120.0° |
| C1 | C6 | H3 | 120.6° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C1 | C2 | H11 | 120.1° | 120.0° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | H2 | 119.5° | 120.0° |
| C5 | C6 | H3 | 120.6° | 120.0° |
| C20 | C15 | C14 | 121.3° | 119.8° |
| C20 | C15 | C16 | 132.3° | 134.3° |
| C15 | C20 | H8 | 120.8° | 120.1° |
| C17 | C14 | C15 | 121.0° | 119.9° |
| C17 | C14 | C13 | 132.7° | 134.3° |
| C14 | C17 | H7 | 121.2° | 120.2° |
| O2 | N1 | C11 | 114.6° | 120.0° |
| N1 | O2 | H15 | 109.5° | 114.0° |
| N1 | C11 | C12 | 112.4° | 109.5° |
| N1 | C11 | H16 | 108.7° | 109.5° |
| N1 | C11 | H17 | 108.8° | 109.5° |
| C14 | C15 | C16 | 106.4° | 105.9° |
| C15 | C14 | C13 | 106.3° | 105.8° |
| C15 | C16 | O4 | 124.8° | 125.7° |
| C15 | C16 | N2 | 110.0° | 108.6° |
| C14 | C13 | N2 | 109.3° | 108.6° |
| C14 | C13 | O3 | 120.8° | 125.7° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H11 | 120.1° | 120.0° |
| C2 | C3 | H12 | 120.1° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H1 | 119.9° | 120.0° |
| C4 | C5 | H2 | 119.5° | 120.0° |
| O4 | C16 | N2 | 125.1° | 125.7° |
| C16 | N2 | C13 | 107.9° | 111.1° |
| C16 | N2 | C12 | 123.2° | 124.5° |
| N2 | C13 | O3 | 129.9° | 125.8° |
| C13 | N2 | C12 | 128.8° | 124.4° |
| C11 | C12 | N2 | 117.1° | 109.5° |
| C12 | C11 | H16 | 108.8° | 109.5° |
| C12 | C11 | H17 | 108.7° | 109.4° |
| C11 | C12 | H18 | 107.5° | 109.5° |
| C11 | C12 | H19 | 107.5° | 109.4° |
| N2 | C12 | H18 | 107.5° | 109.5° |
| N2 | C12 | H19 | 107.5° | 109.4° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C4 | C3 | H12 | 120.1° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | P1 | O6 | O7 | 125.8° | 119.9° |
| O5 | P1 | O6 | C7 | 115.7° | 120.0° |
| O5 | P1 | O7 | C7 | 113.5° | 120.1° |
| O5 | P1 | C7 | C8 | 50.2° | 54.6° |
| O5 | P1 | C7 | C1 | 177.8° | 65.4° |
| O5 | P1 | C7 | H4 | 66.3° | 174.5° |
| O5 | P1 | O6 | H13 | 0.0° | 60.0° |
| O5 | P1 | O7 | H14 | 0.0° | 54.7° |
| O6 | P1 | O7 | C7 | 120.0° | 120.0° |
| O6 | P1 | C7 | C8 | 69.8° | 174.5° |
| O6 | P1 | C7 | C1 | 57.8° | 54.6° |
| O6 | P1 | C7 | H4 | 173.6° | 65.5° |
| O6 | P1 | O7 | H14 | 126.4° | 174.7° |
| O7 | P1 | C7 | C8 | 167.6° | 65.5° |
| O7 | P1 | C7 | C1 | 64.8° | 174.6° |
| O7 | P1 | C7 | H4 | 51.0° | 54.5° |
| O7 | P1 | O6 | H13 | 125.8° | 179.9° |
| P1 | C7 | C8 | C1 | 128.8° | 120.0° |
| P1 | C7 | C8 | H4 | 114.7° | 120.0° |
| P1 | C7 | C8 | C9 | 172.2° | 174.4° |
| P1 | C7 | C1 | H4 | 114.0° | 120.1° |
| P1 | C7 | C1 | C6 | 82.3° | 105.0° |
| P1 | C7 | C1 | C2 | 99.1° | 74.9° |
| P1 | C7 | C8 | H5 | 51.6° | 54.5° |
| P1 | C7 | C8 | H6 | 67.1° | 65.6° |
| C7 | P1 | O6 | H13 | 115.7° | 60.0° |
| C7 | P1 | O7 | H14 | 113.6° | 65.3° |
| C7 | C8 | C9 | H5 | 120.7° | 120.0° |
| C7 | C8 | C9 | H6 | 120.7° | 120.0° |
| C8 | C7 | C1 | H4 | 116.5° | 120.0° |
| C7 | C8 | C9 | C10 | 52.8° | 177.4° |
| C8 | C7 | C1 | C6 | 47.2° | 135.1° |
| C8 | C7 | C1 | C2 | 131.5° | 45.0° |
| C7 | C8 | H5 | H6 | 117.9° | 120.0° |
| C7 | C8 | C9 | H9 | 172.8° | 57.4° |
| C7 | C8 | C9 | H10 | 67.2° | 62.6° |
| C8 | C9 | C10 | O1 | 54.2° | 0.0° |
| C9 | C8 | C7 | C1 | 59.0° | 65.6° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H10 | 120.0° | 120.0° |
| C8 | C9 | C10 | N1 | 128.5° | 180.0° |
| C9 | C8 | C7 | H4 | 57.5° | 54.4° |
| C9 | C8 | H5 | H6 | 117.9° | 120.0° |
| C8 | C9 | H9 | H10 | 120.0° | 120.0° |
| O1 | C10 | C9 | N1 | 177.3° | 180.0° |
| O1 | C10 | N1 | O2 | 0.4° | 180.0° |
| O1 | C10 | N1 | C11 | 179.0° | 0.2° |
| O1 | C10 | C9 | H9 | 65.8° | 120.0° |
| O1 | C10 | C9 | H10 | 174.2° | 120.0° |
| C7 | C1 | C6 | C2 | 178.6° | 179.9° |
| C7 | C1 | C6 | C5 | 179.8° | 180.0° |
| C7 | C1 | C2 | C3 | 179.2° | 179.7° |
| C7 | C1 | C6 | H3 | 0.2° | 0.1° |
| C1 | C7 | C8 | H5 | 179.7° | 174.4° |
| C1 | C7 | C8 | H6 | 61.7° | 54.4° |
| C7 | C1 | C2 | H11 | 0.8° | 0.1° |
| C9 | C10 | N1 | O2 | 177.7° | 0.0° |
| C9 | C10 | N1 | C11 | 3.8° | 179.8° |
| C10 | C9 | C8 | H5 | 67.9° | 62.6° |
| C10 | C9 | C8 | H6 | 173.5° | 57.4° |
| C10 | C9 | H9 | H10 | 120.1° | 120.0° |
| C10 | N1 | O2 | C11 | 178.6° | 179.8° |
| C10 | N1 | C11 | C12 | 114.0° | 75.2° |
| N1 | C10 | C9 | H9 | 111.5° | 60.0° |
| N1 | C10 | C9 | H10 | 8.5° | 60.0° |
| C10 | N1 | O2 | H15 | 0.2° | 0.2° |
| C10 | N1 | C11 | H16 | 6.4° | 164.7° |
| C10 | N1 | C11 | H17 | 125.5° | 44.7° |
| C18 | C19 | C20 | H21 | 180.0° | 179.9° |
| C19 | C18 | C17 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.4° | 0.1° |
| C19 | C18 | C17 | C14 | 0.2° | 0.1° |
| C19 | C18 | C17 | H7 | 179.8° | 179.9° |
| C18 | C19 | C20 | H8 | 179.6° | 179.9° |
| C20 | C19 | C18 | C17 | 0.9° | 0.1° |
| C19 | C20 | C15 | H8 | 180.0° | 180.0° |
| C19 | C20 | C15 | C14 | 0.7° | 0.1° |
| C19 | C20 | C15 | C16 | 179.9° | 179.9° |
| C20 | C19 | C18 | H20 | 179.1° | 180.0° |
| C18 | C17 | C14 | H7 | 180.0° | 180.0° |
| C18 | C17 | C14 | C15 | 0.9° | 0.1° |
| C18 | C17 | C14 | C13 | 179.3° | 179.7° |
| C17 | C18 | C19 | H21 | 179.1° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.6° | 0.2° |
| C1 | C6 | C5 | C4 | 2.2° | 0.1° |
| C1 | C6 | C5 | H2 | 177.8° | 179.9° |
| C6 | C1 | C7 | H4 | 163.7° | 15.1° |
| C6 | C1 | C2 | H11 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 1.6° | 0.1° |
| C1 | C2 | C3 | H11 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.6° |
| C2 | C1 | C6 | H3 | 178.4° | 180.0° |
| C2 | C1 | C7 | H4 | 14.9° | 165.0° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.3° |
| C6 | C5 | C4 | H1 | 178.4° | 180.0° |
| C20 | C15 | C14 | C17 | 1.4° | 0.1° |
| C20 | C15 | C14 | C16 | 179.4° | 180.0° |
| C20 | C15 | C14 | C13 | 179.9° | 179.8° |
| C20 | C15 | C16 | O4 | 0.4° | 0.0° |
| C20 | C15 | C16 | N2 | 179.6° | 179.6° |
| C15 | C20 | C19 | H21 | 179.6° | 180.0° |
| C17 | C14 | C15 | C13 | 178.7° | 179.9° |
| C17 | C14 | C15 | C16 | 179.2° | 179.9° |
| C17 | C14 | C13 | N2 | 179.0° | 179.8° |
| C17 | C14 | C13 | O3 | 1.0° | 0.1° |
| C14 | C17 | C18 | H20 | 179.8° | 180.0° |
| O2 | N1 | C11 | C12 | 67.3° | 105.0° |
| O2 | N1 | C11 | H16 | 172.2° | 15.0° |
| O2 | N1 | C11 | H17 | 53.1° | 135.0° |
| N1 | C11 | C12 | H16 | 120.4° | 120.1° |
| N1 | C11 | C12 | H17 | 120.5° | 120.0° |
| N1 | C11 | C12 | N2 | 25.4° | NaN° |
| C11 | N1 | O2 | H15 | 178.8° | 180.0° |
| N1 | C11 | H16 | H17 | 118.7° | 120.0° |
| N1 | C11 | C12 | H18 | 146.5° | 59.9° |
| N1 | C11 | C12 | H19 | 95.7° | 60.0° |
| C14 | C15 | C16 | O4 | 178.9° | 180.0° |
| C14 | C15 | C16 | N2 | 0.4° | 0.4° |
| C15 | C14 | C13 | N2 | 0.5° | 0.0° |
| C15 | C14 | C13 | O3 | 179.5° | 179.8° |
| C15 | C14 | C17 | H7 | 179.1° | 179.9° |
| C14 | C15 | C20 | H8 | 179.3° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.2° |
| C15 | C16 | O4 | N2 | 179.1° | 179.6° |
| C15 | C16 | N2 | C13 | 0.0° | 0.4° |
| C15 | C16 | N2 | C12 | 179.0° | 179.7° |
| C16 | C15 | C20 | H8 | 0.1° | 0.0° |
| C14 | C13 | N2 | C16 | 0.3° | 0.3° |
| C14 | C13 | N2 | O3 | 180.0° | 179.7° |
| C14 | C13 | N2 | C12 | 178.6° | 179.8° |
| C13 | C14 | C17 | H7 | 0.8° | 0.3° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C2 | C3 | C4 | H12 | 180.0° | 179.4° |
| C2 | C3 | C4 | H1 | 179.5° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 177.8° | 180.0° |
| C5 | C4 | C3 | H12 | 179.4° | 180.0° |
| O4 | C16 | N2 | C13 | 179.2° | 180.0° |
| O4 | C16 | N2 | C12 | 0.3° | 0.0° |
| C16 | N2 | C13 | C12 | 178.9° | 179.9° |
| C16 | N2 | C13 | O3 | 179.7° | 180.0° |
| C16 | N2 | C12 | C11 | 95.8° | 89.9° |
| C16 | N2 | C12 | H18 | 25.3° | 150.0° |
| C16 | N2 | C12 | H19 | 143.1° | 30.1° |
| C13 | N2 | C12 | C11 | 85.5° | 90.0° |
| C13 | N2 | C12 | H18 | 153.4° | 30.0° |
| C13 | N2 | C12 | H19 | 35.6° | 150.0° |
| O3 | C13 | N2 | C12 | 1.4° | 0.1° |
| C11 | C12 | N2 | H18 | 121.1° | 120.1° |
| C11 | C12 | N2 | H19 | 121.1° | 120.0° |
| C12 | C11 | H16 | H17 | 118.7° | 119.9° |
| C11 | C12 | H18 | H19 | 116.5° | 119.9° |
| N2 | C12 | C11 | H16 | 95.0° | 59.9° |
| N2 | C12 | C11 | H17 | 145.8° | 60.0° |
| N2 | C12 | H18 | H19 | 116.5° | 120.0° |
| C3 | C4 | C5 | H2 | 178.4° | 179.7° |
| C4 | C3 | C2 | H11 | 179.9° | 179.7° |
| H1 | C4 | C5 | H2 | 1.6° | 0.0° |
| H1 | C4 | C3 | H12 | 0.5° | 0.3° |
| H2 | C5 | C6 | H3 | 2.2° | 0.1° |
| H4 | C7 | C8 | H5 | 63.2° | 65.5° |
| H4 | C7 | C8 | H6 | 178.2° | 174.4° |
| H5 | C8 | C9 | H9 | 52.1° | 177.4° |
| H5 | C8 | C9 | H10 | 172.1° | 57.3° |
| H6 | C8 | C9 | H9 | 66.6° | 62.6° |
| H6 | C8 | C9 | H10 | 53.5° | 177.4° |
| H7 | C17 | C18 | H20 | 0.2° | 0.0° |
| H8 | C20 | C19 | H21 | 0.4° | 0.0° |
| H11 | C2 | C3 | H12 | 0.1° | 0.3° |
| H16 | C11 | C12 | H18 | 26.1° | 180.0° |
| H16 | C11 | C12 | H19 | 143.9° | 60.1° |
| H17 | C11 | C12 | H18 | 93.0° | 60.1° |
| H17 | C11 | C12 | H19 | 24.7° | 179.9° |
| H20 | C18 | C19 | H21 | 0.9° | 0.1° |
