A1L91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | P1 | doub | 1.48Å | 1.53Å | |
| O7 | P1 | sing | 1.61Å | 1.55Å | |
| P1 | O5 | sing | 1.61Å | 1.49Å | |
| P1 | C7 | sing | 1.82Å | 1.84Å | |
| C8 | C7 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| O1 | C10 | doub | 1.21Å | 1.21Å | |
| C7 | C1 | sing | 1.51Å | 1.49Å | |
| C9 | C10 | sing | 1.51Å | 1.56Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | O2 | sing | 1.42Å | 1.39Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| O4 | C14 | doub | 1.22Å | 1.33Å | |
| C18 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C14 | N2 | sing | 1.34Å | 1.37Å | |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C13 | sing | 1.46Å | 1.48Å | |
| N2 | C17 | sing | 1.35Å | 1.34Å | |
| C16 | C17 | sing | 1.48Å | 1.49Å | |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | O3 | doub | 1.21Å | 1.34Å | |
| 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 | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| O7 | H11 | sing | 0.97Å | 0.95Å | |
| O5 | 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 | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| 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 | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | P1 | O7 | 111.0° | 109.5° |
| O6 | P1 | O5 | 112.0° | 109.5° |
| O6 | P1 | C7 | 108.8° | 109.5° |
| O7 | P1 | O5 | 107.7° | 109.5° |
| O7 | P1 | C7 | 111.4° | 109.5° |
| P1 | O7 | H11 | 109.5° | 114.0° |
| O5 | P1 | C7 | 105.8° | 109.5° |
| P1 | O5 | H12 | 109.5° | 114.0° |
| P1 | C7 | C8 | 111.6° | 109.4° |
| P1 | C7 | C1 | 112.0° | 109.5° |
| P1 | C7 | H4 | 105.2° | 109.4° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C8 | C7 | C1 | 110.1° | 109.5° |
| C8 | C7 | H4 | 108.8° | 109.5° |
| C7 | C8 | H5 | 108.3° | 109.5° |
| C7 | C8 | H6 | 108.3° | 109.5° |
| C8 | C9 | C10 | 112.8° | 109.5° |
| C9 | C8 | H5 | 108.3° | 109.5° |
| C9 | C8 | H6 | 108.3° | 109.4° |
| C8 | C9 | H15 | 108.6° | 109.5° |
| C8 | C9 | H16 | 108.6° | 109.5° |
| O1 | C10 | C9 | 115.7° | 120.0° |
| O1 | C10 | N1 | 119.9° | 120.0° |
| C7 | C1 | C2 | 122.5° | 120.0° |
| C7 | C1 | C6 | 117.5° | 120.0° |
| C1 | C7 | H4 | 108.9° | 109.5° |
| C9 | C10 | N1 | 124.3° | 120.0° |
| C10 | C9 | H15 | 108.6° | 109.4° |
| C10 | C9 | H16 | 108.6° | 109.5° |
| C10 | N1 | O2 | 121.7° | 120.0° |
| C10 | N1 | C11 | 123.1° | 120.0° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | H14 | 120.4° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H13 | 120.0° | 120.0° |
| C3 | C2 | H14 | 120.4° | 120.0° |
| O2 | N1 | C11 | 115.3° | 120.0° |
| N1 | O2 | H17 | 109.5° | 113.9° |
| N1 | C11 | C12 | 109.7° | 109.5° |
| N1 | C11 | H18 | 109.4° | 109.4° |
| N1 | C11 | H19 | 109.4° | 109.5° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.7° | 120.0° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C4 | C3 | H13 | 120.0° | 120.0° |
| C11 | C12 | C13 | 112.0° | 109.5° |
| C12 | C11 | H18 | 109.4° | 109.4° |
| C12 | C11 | H19 | 109.4° | 109.5° |
| C11 | C12 | H20 | 108.8° | 109.5° |
| C11 | C12 | H21 | 108.8° | 109.4° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 119.9° | 120.0° |
| C12 | C13 | N2 | 117.5° | 109.4° |
| C12 | C13 | H7 | 107.4° | 109.5° |
| C12 | C13 | H8 | 107.4° | 109.5° |
| C13 | C12 | H20 | 108.9° | 109.5° |
| C13 | C12 | H21 | 108.8° | 109.5° |
| O4 | C14 | C15 | 122.3° | 125.7° |
| O4 | C14 | N2 | 128.3° | 125.7° |
| C15 | C18 | C19 | 119.7° | 119.7° |
| C18 | C15 | C14 | 134.0° | 134.3° |
| C18 | C15 | C16 | 120.0° | 119.8° |
| C15 | C18 | H23 | 120.1° | 120.1° |
| C18 | C19 | C20 | 120.1° | 120.4° |
| C18 | C19 | H22 | 119.9° | 119.8° |
| C19 | C18 | H23 | 120.2° | 120.1° |
| C15 | C14 | N2 | 109.4° | 108.6° |
| C14 | C15 | C16 | 106.0° | 105.8° |
| C14 | N2 | C13 | 131.9° | 124.5° |
| C14 | N2 | C17 | 108.7° | 111.1° |
| C15 | C16 | C17 | 105.4° | 105.9° |
| C15 | C16 | C21 | 120.9° | 119.8° |
| C19 | C20 | C21 | 120.3° | 120.5° |
| C19 | C20 | H9 | 119.8° | 119.7° |
| C20 | C19 | H22 | 120.0° | 119.8° |
| C13 | N2 | C17 | 119.4° | 124.4° |
| N2 | C13 | H7 | 107.4° | 109.5° |
| N2 | C13 | H8 | 107.4° | 109.5° |
| N2 | C17 | C16 | 110.4° | 108.6° |
| N2 | C17 | O3 | 123.4° | 125.8° |
| C17 | C16 | C21 | 133.7° | 134.3° |
| C16 | C17 | O3 | 126.1° | 125.7° |
| C16 | C21 | C20 | 119.0° | 119.7° |
| C16 | C21 | H10 | 120.5° | 120.1° |
| C21 | C20 | H9 | 119.8° | 119.8° |
| C20 | C21 | H10 | 120.5° | 120.2° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H18 | C11 | H19 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | P1 | O7 | O5 | 123.0° | 120.0° |
| O6 | P1 | O7 | C7 | 121.4° | 120.0° |
| O6 | P1 | O5 | C7 | 118.5° | 120.0° |
| O6 | P1 | C7 | C8 | 50.3° | 60.0° |
| O6 | P1 | C7 | C1 | 174.3° | 180.0° |
| O6 | P1 | C7 | H4 | 67.5° | 60.0° |
| O6 | P1 | O7 | H11 | 0.0° | 180.0° |
| O6 | P1 | O5 | H12 | 0.0° | 60.0° |
| O7 | P1 | O5 | C7 | 119.2° | 120.0° |
| O7 | P1 | C7 | C8 | 72.3° | 180.0° |
| O7 | P1 | C7 | C1 | 51.7° | 60.0° |
| O7 | P1 | C7 | H4 | 169.9° | 60.0° |
| O7 | P1 | O5 | H12 | 122.3° | 60.0° |
| O5 | P1 | C7 | C8 | 170.9° | 60.0° |
| O5 | P1 | C7 | C1 | 65.1° | 60.0° |
| O5 | P1 | C7 | H4 | 53.1° | 180.0° |
| O5 | P1 | O7 | H11 | 123.0° | 60.0° |
| P1 | C7 | C8 | C1 | 125.0° | 120.0° |
| P1 | C7 | C8 | H4 | 115.6° | 119.9° |
| P1 | C7 | C8 | C9 | 170.6° | 60.0° |
| P1 | C7 | C1 | H4 | 116.0° | 120.0° |
| P1 | C7 | C1 | C2 | 83.3° | 105.0° |
| P1 | C7 | C1 | C6 | 100.9° | 75.0° |
| P1 | C7 | C8 | H5 | 49.8° | 60.0° |
| P1 | C7 | C8 | H6 | 68.8° | 180.0° |
| C7 | P1 | O7 | H11 | 121.4° | 60.0° |
| C7 | P1 | O5 | H12 | 118.5° | 180.0° |
| C7 | C8 | C9 | H5 | 120.7° | 120.1° |
| C7 | C8 | C9 | H6 | 120.7° | 120.0° |
| C8 | C7 | C1 | H4 | 119.2° | 120.1° |
| C7 | C8 | C9 | C10 | 54.1° | 180.0° |
| C8 | C7 | C1 | C2 | 41.5° | 135.0° |
| C8 | C7 | C1 | C6 | 134.3° | 44.9° |
| C7 | C8 | H5 | H6 | 117.8° | 120.0° |
| C7 | C8 | C9 | H15 | 174.5° | 60.0° |
| C7 | C8 | C9 | H16 | 66.4° | 60.1° |
| C8 | C9 | C10 | O1 | 52.4° | 0.0° |
| C9 | C8 | C7 | C1 | 64.4° | 180.0° |
| C8 | C9 | C10 | H15 | 120.5° | 120.0° |
| C8 | C9 | C10 | H16 | 120.5° | 120.0° |
| C8 | C9 | C10 | N1 | 124.6° | 180.0° |
| C9 | C8 | C7 | H4 | 54.9° | 59.9° |
| C9 | C8 | H5 | H6 | 117.9° | 119.9° |
| C8 | C9 | H15 | H16 | 118.5° | 120.0° |
| O1 | C10 | C9 | N1 | 177.0° | 180.0° |
| O1 | C10 | N1 | O2 | 10.9° | 179.9° |
| O1 | C10 | N1 | C11 | 169.6° | 0.3° |
| O1 | C10 | C9 | H15 | 68.0° | 120.0° |
| O1 | C10 | C9 | H16 | 172.9° | 120.0° |
| C7 | C1 | C2 | C6 | 175.7° | 180.0° |
| C7 | C1 | C2 | C3 | 178.6° | 179.7° |
| C7 | C1 | C6 | C5 | 177.3° | 180.0° |
| C7 | C1 | C6 | H3 | 2.7° | 0.0° |
| C1 | C7 | C8 | H5 | 174.9° | 60.0° |
| C1 | C7 | C8 | H6 | 56.3° | 60.1° |
| C7 | C1 | C2 | H14 | 1.4° | 0.0° |
| C9 | C10 | N1 | O2 | 172.2° | 0.1° |
| C9 | C10 | N1 | C11 | 7.4° | 179.7° |
| C10 | C9 | C8 | H5 | 66.6° | 60.0° |
| C10 | C9 | C8 | H6 | 174.7° | 60.0° |
| C10 | C9 | H15 | H16 | 118.5° | 120.0° |
| C10 | N1 | O2 | C11 | 179.6° | 179.8° |
| C10 | N1 | C11 | C12 | 111.8° | 75.3° |
| N1 | C10 | C9 | H15 | 114.9° | 60.0° |
| N1 | C10 | C9 | H16 | 4.1° | 60.0° |
| C10 | N1 | O2 | H17 | 5.1° | 0.2° |
| C10 | N1 | C11 | H18 | 8.2° | 164.8° |
| C10 | N1 | C11 | H19 | 128.1° | 44.8° |
| C1 | C2 | C3 | H14 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C1 | C2 | C3 | C4 | 3.8° | 0.6° |
| C2 | C1 | C6 | H3 | 178.6° | 180.0° |
| C2 | C1 | C7 | H4 | 160.7° | 15.0° |
| C1 | C2 | C3 | H13 | 176.2° | 179.7° |
| C6 | C1 | C2 | C3 | 2.9° | 0.3° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.0° |
| C1 | C6 | C5 | H2 | 179.3° | 179.9° |
| C6 | C1 | C7 | H4 | 15.1° | 165.0° |
| C6 | C1 | C2 | H14 | 177.1° | 180.0° |
| C2 | C3 | C4 | H13 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 3.2° | 0.6° |
| C2 | C3 | C4 | H1 | 176.8° | 179.7° |
| O2 | N1 | C11 | C12 | 67.8° | 104.9° |
| O2 | N1 | C11 | H18 | 172.2° | 15.0° |
| O2 | N1 | C11 | H19 | 52.3° | 135.0° |
| N1 | C11 | C12 | H18 | 120.0° | 120.0° |
| N1 | C11 | C12 | H19 | 120.0° | 120.0° |
| N1 | C11 | C12 | C13 | 173.1° | 180.0° |
| C11 | N1 | O2 | H17 | 175.2° | 180.0° |
| N1 | C11 | H18 | H19 | 119.9° | 120.0° |
| N1 | C11 | C12 | H20 | 52.7° | 59.9° |
| N1 | C11 | C12 | H21 | 66.5° | 60.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 178.4° | 179.9° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | H2 | 178.4° | 179.8° |
| C4 | C3 | C2 | H14 | 176.2° | 179.8° |
| C11 | C12 | C13 | H20 | 120.4° | 120.0° |
| C11 | C12 | C13 | H21 | 120.4° | 119.9° |
| C11 | C12 | C13 | N2 | 72.9° | 180.0° |
| C11 | C12 | C13 | H7 | 48.3° | 60.1° |
| C11 | C12 | C13 | H8 | 166.0° | 60.0° |
| C12 | C11 | H18 | H19 | 119.9° | 120.0° |
| C11 | C12 | H20 | H21 | 118.8° | 119.9° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H13 | 176.8° | 179.7° |
| C12 | C13 | N2 | C14 | 59.8° | 90.1° |
| C12 | C13 | N2 | H7 | 121.1° | 120.0° |
| C12 | C13 | N2 | H8 | 121.2° | 120.0° |
| C12 | C13 | N2 | C17 | 122.1° | 90.0° |
| C12 | C13 | H7 | H8 | 116.4° | 120.0° |
| C13 | C12 | C11 | H18 | 66.9° | 60.0° |
| C13 | C12 | C11 | H19 | 53.1° | 60.0° |
| C13 | C12 | H20 | H21 | 118.9° | 120.0° |
| O4 | C14 | C15 | C18 | 0.8° | 0.3° |
| O4 | C14 | C15 | N2 | 179.4° | 179.9° |
| O4 | C14 | C15 | C16 | 179.9° | 180.0° |
| O4 | C14 | N2 | C13 | 1.5° | 0.4° |
| O4 | C14 | N2 | C17 | 179.8° | 179.7° |
| C15 | C18 | C19 | H23 | 180.0° | 180.0° |
| C18 | C15 | C14 | C16 | 179.3° | 179.7° |
| C18 | C15 | C14 | N2 | 179.8° | 179.7° |
| C15 | C18 | C19 | C20 | 0.9° | 0.0° |
| C18 | C15 | C16 | C17 | 179.4° | 180.0° |
| C18 | C15 | C16 | C21 | 0.5° | 0.0° |
| C15 | C18 | C19 | H22 | 179.1° | 180.0° |
| C19 | C18 | C15 | C14 | 179.6° | 179.7° |
| C19 | C18 | C15 | C16 | 1.2° | 0.0° |
| C18 | C19 | C20 | H22 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| C15 | C14 | N2 | C13 | 179.1° | 179.7° |
| C15 | C14 | N2 | C17 | 0.8° | 0.2° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C14 | C15 | C16 | C21 | 179.9° | 179.7° |
| C14 | C15 | C18 | H23 | 0.4° | 0.3° |
| N2 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | N2 | C13 | C17 | 178.1° | 179.9° |
| C14 | N2 | C17 | C16 | 0.8° | 0.4° |
| C14 | N2 | C17 | O3 | 179.8° | 180.0° |
| C14 | N2 | C13 | H7 | 179.1° | 150.0° |
| C14 | N2 | C13 | H8 | 61.3° | 29.9° |
| C15 | C16 | C17 | N2 | 0.5° | 0.4° |
| C15 | C16 | C17 | C21 | 180.0° | 180.0° |
| C15 | C16 | C21 | C20 | 0.4° | 0.0° |
| C15 | C16 | C17 | O3 | 179.8° | 180.0° |
| C15 | C16 | C21 | H10 | 179.6° | 180.0° |
| C16 | C15 | C18 | H23 | 178.8° | 180.0° |
| C19 | C20 | C21 | C16 | 0.7° | 0.0° |
| C19 | C20 | C21 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | H10 | 179.3° | 180.0° |
| C20 | C19 | C18 | H23 | 179.1° | 180.0° |
| C13 | N2 | C17 | C16 | 179.3° | 179.5° |
| C13 | N2 | C17 | O3 | 1.3° | 0.1° |
| N2 | C13 | H7 | H8 | 116.3° | 120.0° |
| N2 | C13 | C12 | H20 | 166.8° | 60.0° |
| N2 | C13 | C12 | H21 | 47.5° | 60.0° |
| N2 | C17 | C16 | O3 | 179.4° | 179.6° |
| N2 | C17 | C16 | C21 | 179.6° | 179.6° |
| C17 | N2 | C13 | H7 | 0.9° | 29.9° |
| C17 | N2 | C13 | H8 | 116.8° | 150.0° |
| C17 | C16 | C21 | C20 | 179.6° | 180.0° |
| C17 | C16 | C21 | H10 | 0.4° | 0.0° |
| C16 | C21 | C20 | H10 | 180.0° | 180.0° |
| C21 | C16 | C17 | O3 | 0.2° | 0.0° |
| C16 | C21 | C20 | H9 | 179.2° | 179.9° |
| C21 | C20 | C19 | H22 | 179.9° | 180.0° |
| H1 | C4 | C5 | H2 | 1.6° | 0.0° |
| H1 | C4 | C3 | H13 | 3.2° | 0.1° |
| H2 | C5 | C6 | H3 | 0.7° | 0.1° |
| H4 | C7 | C8 | H5 | 65.8° | 179.9° |
| H4 | C7 | C8 | H6 | 175.6° | 60.0° |
| H5 | C8 | C9 | H15 | 53.8° | 180.0° |
| H5 | C8 | C9 | H16 | 172.9° | 60.0° |
| H6 | C8 | C9 | H15 | 64.8° | 60.0° |
| H6 | C8 | C9 | H16 | 54.3° | 180.0° |
| H7 | C13 | C12 | H20 | 72.1° | 59.9° |
| H7 | C13 | C12 | H21 | 168.6° | NaN° |
| H8 | C13 | C12 | H20 | 45.6° | 180.0° |
| H8 | C13 | C12 | H21 | 73.6° | 59.9° |
| H9 | C20 | C21 | H10 | 0.8° | 0.0° |
| H9 | C20 | C19 | H22 | 0.1° | 0.0° |
| H13 | C3 | C2 | H14 | 3.8° | 0.0° |
| H18 | C11 | C12 | H20 | 172.7° | 60.0° |
| H18 | C11 | C12 | H21 | 53.5° | 180.0° |
| H19 | C11 | C12 | H20 | 67.3° | 180.0° |
| H19 | C11 | C12 | H21 | 173.4° | 60.0° |
| H22 | C19 | C18 | H23 | 0.9° | 0.0° |
