A1L4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.51Å | |
| O5 | P1 | sing | 1.61Å | 1.54Å | |
| P1 | O3 | sing | 1.61Å | 1.53Å | |
| P1 | C7 | sing | 1.82Å | 1.86Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | C1 | sing | 1.51Å | 1.50Å | |
| O1 | C10 | doub | 1.21Å | 1.21Å | |
| C9 | C10 | sing | 1.51Å | 1.58Å | |
| C10 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | O2 | sing | 1.42Å | 1.49Å | |
| N1 | C11 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | 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 | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| O3 | H19 | sing | 0.97Å | 0.95Å | |
| O5 | H20 | sing | 0.97Å | 0.95Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O5 | 108.9° | 109.5° |
| O4 | P1 | O3 | 113.3° | 109.4° |
| O4 | P1 | C7 | 108.4° | 109.5° |
| O5 | P1 | O3 | 107.0° | 109.5° |
| O5 | P1 | C7 | 110.5° | 109.5° |
| P1 | O5 | H20 | 109.5° | 114.0° |
| O3 | P1 | C7 | 108.8° | 109.4° |
| P1 | O3 | H19 | 109.5° | 114.0° |
| P1 | C7 | C8 | 112.6° | 109.5° |
| P1 | C7 | C1 | 110.1° | 109.5° |
| P1 | C7 | H4 | 104.9° | 109.5° |
| C7 | C8 | C9 | 110.7° | 109.5° |
| C8 | C7 | C1 | 112.2° | 109.4° |
| C8 | C7 | H4 | 108.2° | 109.5° |
| C7 | C8 | H5 | 109.2° | 109.4° |
| C7 | C8 | H6 | 109.2° | 109.5° |
| C8 | C9 | C10 | 112.9° | 109.4° |
| C9 | C8 | H5 | 109.2° | 109.4° |
| C9 | C8 | H6 | 109.2° | 109.5° |
| C8 | C9 | H17 | 108.6° | 109.4° |
| C8 | C9 | H18 | 108.6° | 109.5° |
| C7 | C1 | C2 | 122.1° | 120.0° |
| C7 | C1 | C6 | 118.5° | 120.0° |
| C1 | C7 | H4 | 108.5° | 109.5° |
| O1 | C10 | C9 | 116.5° | 120.0° |
| O1 | C10 | N1 | 118.6° | 120.1° |
| C9 | C10 | N1 | 124.9° | 119.9° |
| C10 | C9 | H17 | 108.6° | 109.5° |
| C10 | C9 | H18 | 108.6° | 109.5° |
| C10 | N1 | O2 | 119.3° | 120.0° |
| C10 | N1 | C11 | 122.3° | 120.0° |
| C2 | C1 | C6 | 119.2° | 120.0° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C1 | C2 | H21 | 120.4° | 120.0° |
| C1 | C6 | C5 | 121.2° | 120.0° |
| C1 | C6 | H3 | 119.4° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H21 | 120.4° | 120.0° |
| C2 | C3 | H22 | 120.0° | 120.0° |
| O2 | N1 | C11 | 118.0° | 120.0° |
| N1 | O2 | H16 | 109.5° | 114.0° |
| N1 | C11 | C12 | 116.7° | 109.5° |
| N1 | C11 | H9 | 107.7° | 109.5° |
| N1 | C11 | H10 | 107.6° | 109.5° |
| C6 | C5 | C4 | 118.5° | 120.0° |
| C6 | C5 | H2 | 120.8° | 120.0° |
| C5 | C6 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | 121.7° | 120.0° |
| C3 | C4 | H1 | 119.2° | 120.0° |
| C4 | C3 | H22 | 120.0° | 120.0° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C12 | C11 | H9 | 107.6° | 109.5° |
| C12 | C11 | H10 | 107.6° | 109.4° |
| C11 | C12 | H11 | 108.7° | 109.5° |
| C11 | C12 | H12 | 108.7° | 109.5° |
| C5 | C4 | H1 | 119.2° | 120.0° |
| C4 | C5 | H2 | 120.7° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | C18 | 121.1° | 120.0° |
| C13 | C12 | H11 | 108.7° | 109.4° |
| C13 | C12 | H12 | 108.7° | 109.5° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C14 | C13 | C18 | 117.9° | 120.0° |
| C13 | C14 | H13 | 120.2° | 119.9° |
| C14 | C15 | C16 | 121.7° | 120.0° |
| C14 | C15 | H7 | 119.2° | 120.0° |
| C15 | C14 | H13 | 120.2° | 120.0° |
| C13 | C18 | C17 | 122.1° | 120.0° |
| C13 | C18 | H15 | 119.0° | 120.0° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C16 | C15 | H7 | 119.1° | 120.0° |
| C15 | C16 | H14 | 120.1° | 120.0° |
| C18 | C17 | C16 | 118.9° | 120.0° |
| C18 | C17 | H8 | 120.6° | 120.0° |
| C17 | C18 | H15 | 118.9° | 120.0° |
| C16 | C17 | H8 | 120.6° | 120.0° |
| C17 | C16 | H14 | 120.1° | 120.0° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O5 | O3 | 122.8° | 120.0° |
| O4 | P1 | O5 | C7 | 118.9° | 120.1° |
| O4 | P1 | O3 | C7 | 120.6° | 120.0° |
| O4 | P1 | C7 | C8 | 44.0° | 178.0° |
| O4 | P1 | C7 | C1 | 170.1° | 62.0° |
| O4 | P1 | C7 | H4 | 73.4° | 58.0° |
| O4 | P1 | O3 | H19 | 0.0° | 60.0° |
| O4 | P1 | O5 | H20 | 0.0° | 175.0° |
| O5 | P1 | O3 | C7 | 119.4° | 120.0° |
| O5 | P1 | C7 | C8 | 75.2° | 57.9° |
| O5 | P1 | C7 | C1 | 50.9° | 177.9° |
| O5 | P1 | C7 | H4 | 167.4° | 62.1° |
| O5 | P1 | O3 | H19 | 120.0° | 60.0° |
| O3 | P1 | C7 | C8 | 167.6° | 62.0° |
| O3 | P1 | C7 | C1 | 66.3° | 57.9° |
| O3 | P1 | C7 | H4 | 50.2° | 177.9° |
| O3 | P1 | O5 | H20 | 122.8° | 55.0° |
| P1 | C7 | C8 | C1 | 124.9° | 120.0° |
| P1 | C7 | C8 | H4 | 115.4° | 120.0° |
| P1 | C7 | C8 | C9 | 171.8° | 174.3° |
| P1 | C7 | C1 | H4 | 114.2° | 120.0° |
| P1 | C7 | C1 | C2 | 81.5° | 104.9° |
| P1 | C7 | C1 | C6 | 103.7° | 75.0° |
| P1 | C7 | C8 | H5 | 51.7° | 54.4° |
| P1 | C7 | C8 | H6 | 68.0° | 65.6° |
| C7 | P1 | O3 | H19 | 120.6° | 180.0° |
| C7 | P1 | O5 | H20 | 118.9° | 65.0° |
| C7 | C8 | C9 | H5 | 120.2° | 119.9° |
| C7 | C8 | C9 | H6 | 120.2° | 120.0° |
| C8 | C7 | C1 | H4 | 119.5° | 120.0° |
| C7 | C8 | C9 | C10 | 58.2° | 175.4° |
| C8 | C7 | C1 | C2 | 44.8° | 135.0° |
| C8 | C7 | C1 | C6 | 130.1° | 45.0° |
| C7 | C8 | H5 | H6 | 119.5° | 120.0° |
| C7 | C8 | C9 | H17 | 178.7° | 55.4° |
| C7 | C8 | C9 | H18 | 62.3° | 64.6° |
| C9 | C8 | C7 | C1 | 63.3° | 65.7° |
| C8 | C9 | C10 | O1 | 40.5° | 0.0° |
| C8 | C9 | C10 | H17 | 120.5° | 119.9° |
| C8 | C9 | C10 | H18 | 120.5° | 120.0° |
| C8 | C9 | C10 | N1 | 140.7° | 180.0° |
| C9 | C8 | C7 | H4 | 56.4° | 54.3° |
| C9 | C8 | H5 | H6 | 119.5° | 120.0° |
| C8 | C9 | H17 | H18 | 118.4° | 120.0° |
| C7 | C1 | C2 | C6 | 174.8° | 179.9° |
| C7 | C1 | C2 | C3 | 178.9° | 179.7° |
| C7 | C1 | C6 | C5 | 179.0° | 180.0° |
| C7 | C1 | C6 | H3 | 1.0° | 0.0° |
| C1 | C7 | C8 | H5 | 176.6° | 174.4° |
| C1 | C7 | C8 | H6 | 56.9° | 54.4° |
| C7 | C1 | C2 | H21 | 1.1° | 0.0° |
| O1 | C10 | C9 | N1 | 178.8° | 180.0° |
| O1 | C10 | N1 | O2 | 1.0° | 180.0° |
| O1 | C10 | N1 | C11 | 171.6° | 0.3° |
| O1 | C10 | C9 | H17 | 80.1° | 120.0° |
| O1 | C10 | C9 | H18 | 161.0° | 120.0° |
| C9 | C10 | N1 | O2 | 179.8° | 0.0° |
| C9 | C10 | N1 | C11 | 7.2° | 179.7° |
| C10 | C9 | C8 | H5 | 62.0° | 64.7° |
| C10 | C9 | C8 | H6 | 178.4° | 55.3° |
| C10 | C9 | H17 | H18 | 118.4° | 120.0° |
| C10 | N1 | O2 | C11 | 172.9° | 179.8° |
| C10 | N1 | C11 | C12 | 113.1° | 74.7° |
| C10 | N1 | C11 | H9 | 125.8° | 165.3° |
| C10 | N1 | C11 | H10 | 7.9° | 45.3° |
| C10 | N1 | O2 | H16 | 0.5° | 0.2° |
| N1 | C10 | C9 | H17 | 98.7° | 60.0° |
| N1 | C10 | C9 | H18 | 20.2° | 60.0° |
| C1 | C2 | C3 | H21 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 4.0° | 0.1° |
| C1 | C2 | C3 | C4 | 3.7° | 0.7° |
| C2 | C1 | C6 | H3 | 176.0° | 180.0° |
| C2 | C1 | C7 | H4 | 164.3° | 15.1° |
| C1 | C2 | C3 | H22 | 176.4° | 180.0° |
| C6 | C1 | C2 | C3 | 4.1° | 0.4° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 3.4° | 0.0° |
| C1 | C6 | C5 | H2 | 176.6° | 180.0° |
| C6 | C1 | C7 | H4 | 10.6° | 165.0° |
| C6 | C1 | C2 | H21 | 175.9° | 180.0° |
| C2 | C3 | C4 | H22 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 3.1° | 0.6° |
| C2 | C3 | C4 | H1 | 176.9° | 179.7° |
| O2 | N1 | C11 | C12 | 74.2° | 105.0° |
| O2 | N1 | C11 | H9 | 46.9° | 15.0° |
| O2 | N1 | C11 | H10 | 164.8° | 135.0° |
| N1 | C11 | C12 | H9 | 121.1° | 120.1° |
| N1 | C11 | C12 | H10 | 121.0° | 120.0° |
| N1 | C11 | C12 | C13 | 170.8° | 180.0° |
| N1 | C11 | H9 | H10 | 116.7° | 120.0° |
| N1 | C11 | C12 | H11 | 50.3° | 60.0° |
| N1 | C11 | C12 | H12 | 68.8° | 60.0° |
| C11 | N1 | O2 | H16 | 172.4° | 180.0° |
| C6 | C5 | C4 | C3 | 2.9° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 177.1° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | H2 | 177.0° | 179.7° |
| C4 | C3 | C2 | H21 | 176.3° | 179.7° |
| C11 | C12 | C13 | H11 | 120.4° | 120.0° |
| C11 | C12 | C13 | H12 | 120.5° | 120.0° |
| C11 | C12 | C13 | C14 | 84.5° | 89.7° |
| C11 | C12 | C13 | C18 | 98.3° | 90.0° |
| C12 | C11 | H9 | H10 | 116.7° | 119.9° |
| C11 | C12 | H11 | H12 | 118.6° | 120.0° |
| C4 | C5 | C6 | H3 | 176.6° | 180.0° |
| C5 | C4 | C3 | H22 | 176.9° | 180.0° |
| C12 | C13 | C14 | C18 | 177.3° | 179.7° |
| C12 | C13 | C14 | C15 | 176.6° | 179.7° |
| C12 | C13 | C18 | C17 | 177.4° | 180.0° |
| C13 | C12 | C11 | H9 | 68.2° | 60.0° |
| C13 | C12 | C11 | H10 | 49.7° | 60.0° |
| C13 | C12 | H11 | H12 | 118.6° | 120.0° |
| C12 | C13 | C14 | H13 | 3.3° | 0.3° |
| C12 | C13 | C18 | H15 | 2.5° | 0.0° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.3° |
| C13 | C14 | C15 | H7 | 178.0° | 179.7° |
| C14 | C13 | C12 | H11 | 36.0° | 30.3° |
| C14 | C13 | C12 | H12 | 155.0° | 150.3° |
| C14 | C13 | C18 | H15 | 179.8° | 179.7° |
| C15 | C14 | C13 | C18 | 0.7° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 2.4° | 0.3° |
| C14 | C15 | C16 | H14 | 177.6° | 179.7° |
| C13 | C18 | C17 | H15 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.5° |
| C13 | C18 | C17 | H8 | 179.7° | 180.0° |
| C18 | C13 | C12 | H11 | 141.3° | 150.0° |
| C18 | C13 | C12 | H12 | 22.2° | 30.0° |
| C18 | C13 | C14 | H13 | 179.3° | 180.0° |
| C15 | C16 | C17 | C18 | 1.5° | 0.6° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 178.5° | 180.0° |
| C16 | C15 | C14 | H13 | 178.0° | 180.0° |
| C18 | C17 | C16 | H8 | 180.0° | 179.5° |
| C18 | C17 | C16 | H14 | 178.5° | 179.4° |
| C17 | C16 | C15 | H7 | 177.6° | 179.9° |
| C16 | C17 | C18 | H15 | 179.7° | 179.5° |
| H1 | C4 | C5 | H2 | 3.0° | 0.0° |
| H1 | C4 | C3 | H22 | 3.1° | 0.3° |
| H2 | C5 | C6 | H3 | 3.4° | 0.0° |
| H4 | C7 | C8 | H5 | 63.7° | 65.6° |
| H4 | C7 | C8 | H6 | 176.6° | 174.4° |
| H5 | C8 | C9 | H17 | 58.5° | 175.4° |
| H5 | C8 | C9 | H18 | 177.5° | 55.3° |
| H6 | C8 | C9 | H17 | 61.1° | 64.6° |
| H6 | C8 | C9 | H18 | 57.9° | 175.3° |
| H7 | C15 | C14 | H13 | 1.9° | 0.4° |
| H7 | C15 | C16 | H14 | 2.4° | 0.0° |
| H8 | C17 | C16 | H14 | 1.5° | 0.1° |
| H8 | C17 | C18 | H15 | 0.2° | 0.0° |
| H9 | C11 | C12 | H11 | 171.4° | 60.0° |
| H9 | C11 | C12 | H12 | 52.3° | 180.0° |
| H10 | C11 | C12 | H11 | 70.7° | 179.9° |
| H10 | C11 | C12 | H12 | 170.2° | 60.0° |
| H21 | C2 | C3 | H22 | 3.7° | 0.3° |
