A1LWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C12 | sing | 1.43Å | 1.39Å | |
| C25 | C24 | doub | 1.38Å | 1.52Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.52Å | Aromatic |
| O11 | C09 | doub | 1.21Å | 1.19Å | |
| C24 | C23 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C10 | sing | 1.55Å | 1.48Å | |
| CL1 | C06 | sing | 1.74Å | 1.78Å | |
| C26 | C27 | doub | 1.38Å | 1.52Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.52Å | |
| C09 | C01 | sing | 1.47Å | 1.51Å | |
| O17 | C13 | doub | 1.21Å | 1.19Å | |
| C13 | N14 | sing | 1.34Å | 1.47Å | |
| C10 | C15 | sing | 1.54Å | 1.50Å | |
| C23 | C22 | sing | 1.51Å | 1.53Å | |
| C23 | C28 | doub | 1.38Å | 1.53Å | Aromatic |
| C06 | C01 | doub | 1.40Å | 1.51Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.50Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.52Å | Aromatic |
| C22 | O21 | sing | 1.43Å | 1.40Å | |
| C27 | C28 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | C15 | sing | 1.53Å | 1.50Å | |
| C15 | N14 | sing | 1.47Å | 1.48Å | |
| N14 | C18 | sing | 1.47Å | 1.46Å | |
| O21 | C05 | sing | 1.36Å | 1.40Å | |
| C05 | C04 | doub | 1.39Å | 1.51Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.52Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.53Å | Aromatic |
| C04 | CL2 | sing | 1.74Å | 1.76Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C02 | H11 | sing | 1.08Å | 1.08Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| O16 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C12 | C13 | 123.5° | 110.5° |
| O16 | C12 | C10 | 123.9° | 110.5° |
| O16 | C12 | H13 | 99.6° | 110.5° |
| C12 | O16 | H21 | 109.5° | 114.0° |
| C24 | C25 | C26 | 120.3° | 119.9° |
| C25 | C24 | C23 | 119.5° | 120.0° |
| C25 | C24 | H8 | 120.3° | 120.0° |
| C24 | C25 | H19 | 119.8° | 120.0° |
| C25 | C26 | C27 | 120.6° | 120.0° |
| C25 | C26 | H9 | 119.7° | 120.0° |
| C26 | C25 | H19 | 119.9° | 120.0° |
| O11 | C09 | C10 | 121.3° | 120.0° |
| O11 | C09 | C01 | 119.4° | 120.0° |
| C24 | C23 | C22 | 119.5° | 120.1° |
| C24 | C23 | C28 | 120.2° | 120.0° |
| C23 | C24 | H8 | 120.2° | 120.0° |
| C13 | C12 | C10 | 104.9° | 104.2° |
| C12 | C13 | O17 | 125.1° | 125.0° |
| C12 | C13 | N14 | 107.8° | 110.1° |
| C13 | C12 | H13 | 98.8° | 110.4° |
| C12 | C10 | C09 | 123.9° | 111.0° |
| C12 | C10 | C15 | 105.6° | 101.8° |
| C12 | C10 | H1 | 97.3° | 110.9° |
| C10 | C12 | H13 | 99.0° | 110.5° |
| CL1 | C06 | C01 | 121.8° | 120.1° |
| CL1 | C06 | C05 | 118.4° | 120.1° |
| C26 | C27 | C28 | 119.7° | 120.0° |
| C27 | C26 | H9 | 119.7° | 120.0° |
| C26 | C27 | H20 | 120.1° | 120.0° |
| C10 | C09 | C01 | 119.3° | 120.0° |
| C09 | C10 | C15 | 125.8° | 111.0° |
| C09 | C10 | H1 | 97.1° | 110.9° |
| C09 | C01 | C06 | 119.2° | 120.2° |
| C09 | C01 | C02 | 119.1° | 120.1° |
| O17 | C13 | N14 | 127.2° | 124.9° |
| C13 | N14 | C15 | 107.6° | 111.3° |
| C13 | N14 | C18 | 123.9° | 124.4° |
| C10 | C15 | C19 | 107.7° | 110.2° |
| C10 | C15 | N14 | 105.0° | 105.4° |
| C15 | C10 | H1 | 97.2° | 111.0° |
| C10 | C15 | H2 | 110.7° | 110.3° |
| C22 | C23 | C28 | 120.3° | 119.9° |
| C23 | C22 | O21 | 109.1° | 109.5° |
| C23 | C22 | H6 | 109.6° | 109.5° |
| C23 | C22 | H7 | 109.6° | 109.4° |
| C23 | C28 | C27 | 119.7° | 120.0° |
| C23 | C28 | H10 | 120.2° | 120.0° |
| C01 | C06 | C05 | 119.8° | 119.7° |
| C06 | C01 | C02 | 121.6° | 119.7° |
| C06 | C05 | O21 | 119.6° | 119.9° |
| C06 | C05 | C04 | 119.1° | 120.1° |
| C01 | C02 | C03 | 119.0° | 119.9° |
| C01 | C02 | H11 | 120.5° | 120.1° |
| C22 | O21 | C05 | 111.7° | 117.0° |
| O21 | C22 | H6 | 109.5° | 109.5° |
| O21 | C22 | H7 | 109.6° | 109.5° |
| C27 | C28 | H10 | 120.1° | 120.0° |
| C28 | C27 | H20 | 120.2° | 120.0° |
| C19 | C15 | N14 | 111.5° | 110.2° |
| C19 | C15 | H2 | 110.7° | 110.3° |
| C15 | C19 | H16 | 109.5° | 109.5° |
| C15 | C19 | H17 | 109.5° | 109.5° |
| C15 | C19 | H18 | 109.5° | 109.5° |
| C15 | N14 | C18 | 128.5° | 124.3° |
| N14 | C15 | H2 | 111.0° | 110.3° |
| N14 | C18 | C20 | 113.5° | 109.5° |
| N14 | C18 | H14 | 108.5° | 109.4° |
| N14 | C18 | H15 | 108.5° | 109.5° |
| O21 | C05 | C04 | 121.3° | 120.0° |
| C05 | C04 | C03 | 122.1° | 120.3° |
| C05 | C04 | CL2 | 117.4° | 119.8° |
| C02 | C03 | C04 | 118.3° | 120.3° |
| C03 | C02 | H11 | 120.5° | 120.0° |
| C02 | C03 | H12 | 120.8° | 119.8° |
| C03 | C04 | CL2 | 120.4° | 119.8° |
| C04 | C03 | H12 | 120.8° | 119.9° |
| C18 | C20 | H3 | 109.5° | 109.5° |
| C18 | C20 | H4 | 109.5° | 109.5° |
| C18 | C20 | H5 | 109.5° | 109.5° |
| C20 | C18 | H14 | 108.5° | 109.5° |
| C20 | C18 | H15 | 108.5° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H3 | C20 | H5 | 109.4° | 109.5° |
| H4 | C20 | H5 | 109.4° | 109.5° |
| H6 | C22 | H7 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C12 | C13 | C10 | 150.4° | 118.7° |
| O16 | C12 | C13 | H13 | 107.8° | 122.6° |
| O16 | C12 | C10 | H13 | 108.1° | 122.7° |
| O16 | C12 | C10 | C09 | 23.9° | 148.0° |
| O16 | C12 | C13 | O17 | 11.2° | 77.6° |
| O16 | C12 | C13 | N14 | 168.3° | 102.5° |
| O16 | C12 | C10 | C15 | 179.3° | 93.9° |
| O16 | C12 | C10 | H1 | 79.7° | 24.3° |
| C24 | C25 | C26 | H19 | 180.0° | 180.0° |
| C25 | C24 | C23 | H8 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C25 | C24 | C23 | C22 | 179.8° | 179.7° |
| C25 | C24 | C23 | C28 | 0.1° | 0.3° |
| C24 | C25 | C26 | H9 | 179.7° | 179.7° |
| C26 | C25 | C24 | C23 | 0.3° | 0.0° |
| C25 | C26 | C27 | H9 | 180.0° | 179.8° |
| C25 | C26 | C27 | C28 | 0.0° | 0.2° |
| C26 | C25 | C24 | H8 | 179.7° | 179.7° |
| C25 | C26 | C27 | H20 | 180.0° | 179.7° |
| O11 | C09 | C10 | C12 | 8.5° | 25.7° |
| O11 | C09 | C10 | C01 | 179.7° | 179.9° |
| O11 | C09 | C10 | C15 | 160.6° | 86.7° |
| O11 | C09 | C01 | C06 | 78.0° | 0.2° |
| O11 | C09 | C01 | C02 | 101.0° | 180.0° |
| O11 | C09 | C10 | H1 | 95.2° | 149.5° |
| C24 | C23 | C22 | C28 | 179.7° | 180.0° |
| C24 | C23 | C22 | O21 | 117.1° | 89.9° |
| C24 | C23 | C28 | C27 | 0.5° | 0.5° |
| C24 | C23 | C22 | H6 | 2.8° | 150.0° |
| C24 | C23 | C22 | H7 | 122.9° | 30.0° |
| C24 | C23 | C28 | H10 | 179.5° | 180.0° |
| C23 | C24 | C25 | H19 | 179.7° | 180.0° |
| C13 | C12 | C10 | H13 | 101.7° | 118.6° |
| C13 | C12 | C10 | C09 | 174.1° | 93.3° |
| C12 | C13 | O17 | N14 | 179.5° | 180.0° |
| C13 | C12 | C10 | C15 | 29.1° | 24.9° |
| C12 | C13 | N14 | C15 | 0.4° | 0.4° |
| C12 | C13 | N14 | C18 | 179.3° | 179.6° |
| C13 | C12 | C10 | H1 | 70.5° | 143.0° |
| C13 | C12 | O16 | H21 | 161.2° | 61.4° |
| C12 | C10 | C09 | C15 | 152.1° | 112.4° |
| C12 | C10 | C09 | H1 | 103.7° | 123.8° |
| C12 | C10 | C09 | C01 | 171.7° | 154.3° |
| C10 | C12 | C13 | O17 | 161.6° | 163.7° |
| C10 | C12 | C13 | N14 | 17.9° | 16.3° |
| C12 | C10 | C15 | H1 | 99.7° | 118.1° |
| C12 | C10 | C15 | C19 | 89.5° | 144.4° |
| C12 | C10 | C15 | N14 | 29.5° | 25.5° |
| C12 | C10 | C15 | H2 | 149.4° | 93.6° |
| C10 | C12 | O16 | H21 | 16.4° | 176.2° |
| CL1 | C06 | C01 | C09 | 1.0° | 0.3° |
| CL1 | C06 | C01 | C05 | 179.5° | 180.0° |
| CL1 | C06 | C01 | C02 | 180.0° | 180.0° |
| CL1 | C06 | C05 | O21 | 0.7° | 0.1° |
| CL1 | C06 | C05 | C04 | 180.0° | 180.0° |
| C26 | C27 | C28 | C23 | 0.4° | 0.5° |
| C26 | C27 | C28 | H20 | 180.0° | 179.9° |
| C26 | C27 | C28 | H10 | 179.6° | 180.0° |
| C27 | C26 | C25 | H19 | 179.6° | 180.0° |
| C09 | C10 | C15 | H1 | 104.1° | 123.7° |
| C10 | C09 | C01 | C06 | 102.2° | 179.7° |
| C10 | C09 | C01 | C02 | 78.7° | 0.0° |
| C09 | C10 | C15 | C19 | 66.8° | 26.2° |
| C09 | C10 | C15 | N14 | 174.3° | 92.7° |
| C09 | C10 | C15 | H2 | 54.4° | 148.3° |
| C09 | C10 | C12 | H13 | 84.2° | 25.3° |
| C01 | C09 | C10 | C15 | 19.6° | 93.3° |
| C09 | C01 | C06 | C02 | 179.0° | 179.7° |
| C09 | C01 | C06 | C05 | 179.5° | 179.7° |
| C09 | C01 | C02 | C03 | 179.1° | 179.7° |
| C01 | C09 | C10 | H1 | 84.5° | 30.5° |
| C09 | C01 | C02 | H11 | 0.9° | 0.3° |
| O17 | C13 | N14 | C15 | 179.9° | 179.6° |
| O17 | C13 | N14 | C18 | 0.2° | 0.4° |
| O17 | C13 | C12 | H13 | 96.6° | 45.1° |
| C13 | N14 | C15 | C10 | 18.2° | 17.1° |
| C13 | N14 | C15 | C19 | 98.1° | 136.0° |
| C13 | N14 | C15 | C18 | 179.7° | 180.0° |
| C13 | N14 | C18 | C20 | 175.4° | 90.0° |
| C13 | N14 | C15 | H2 | 138.0° | 102.0° |
| N14 | C13 | C12 | H13 | 83.9° | 134.9° |
| C13 | N14 | C18 | H14 | 54.8° | 30.0° |
| C13 | N14 | C18 | H15 | 64.0° | 150.0° |
| C10 | C15 | C19 | N14 | 114.7° | 116.0° |
| C10 | C15 | C19 | H2 | 121.2° | 122.0° |
| C10 | C15 | N14 | H2 | 119.7° | 119.0° |
| C10 | C15 | N14 | C18 | 161.4° | 163.0° |
| C15 | C10 | C12 | H13 | 72.6° | 143.5° |
| C10 | C15 | C19 | H16 | 180.0° | 65.3° |
| C10 | C15 | C19 | H17 | 60.0° | 174.6° |
| C10 | C15 | C19 | H18 | 60.0° | 54.7° |
| C23 | C22 | O21 | H6 | 119.9° | 120.1° |
| C23 | C22 | O21 | H7 | 120.0° | 119.9° |
| C22 | C23 | C28 | C27 | 179.9° | 179.4° |
| C23 | C22 | O21 | C05 | 162.3° | 179.9° |
| C23 | C22 | H6 | H7 | 120.2° | 119.9° |
| C22 | C23 | C24 | H8 | 0.2° | 0.1° |
| C22 | C23 | C28 | H10 | 0.2° | 0.0° |
| C28 | C23 | C22 | O21 | 62.6° | 90.0° |
| C23 | C28 | C27 | H10 | 180.0° | 179.5° |
| C28 | C23 | C22 | H6 | 177.5° | 30.0° |
| C28 | C23 | C22 | H7 | 57.4° | 150.0° |
| C28 | C23 | C24 | H8 | 179.9° | 180.0° |
| C23 | C28 | C27 | H20 | 179.6° | 179.4° |
| C01 | C06 | C05 | O21 | 179.8° | 179.9° |
| C01 | C06 | C05 | C04 | 0.5° | 0.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.0° |
| C06 | C01 | C02 | H11 | 179.9° | 180.0° |
| C05 | C06 | C01 | C02 | 0.5° | 0.0° |
| C06 | C05 | O21 | C22 | 96.5° | 90.0° |
| C06 | C05 | O21 | C04 | 179.3° | 180.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | CL2 | 179.4° | 180.0° |
| C01 | C02 | C03 | H11 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C01 | C02 | C03 | H12 | 179.8° | 179.9° |
| C22 | O21 | C05 | C04 | 82.8° | 90.0° |
| O21 | C22 | H6 | H7 | 120.2° | 120.0° |
| C28 | C27 | C26 | H9 | 180.0° | 180.0° |
| C19 | C15 | N14 | H2 | 124.0° | 122.0° |
| C19 | C15 | N14 | C18 | 82.3° | 44.0° |
| C19 | C15 | C10 | H1 | 170.9° | 97.5° |
| C15 | C19 | H16 | H17 | 120.0° | 120.1° |
| C15 | C19 | H16 | H18 | 120.0° | 120.0° |
| C15 | C19 | H17 | H18 | 120.0° | 120.0° |
| C15 | N14 | C18 | C20 | 5.0° | 90.0° |
| N14 | C15 | C10 | H1 | 70.2° | 143.6° |
| C15 | N14 | C18 | H14 | 125.6° | 150.0° |
| C15 | N14 | C18 | H15 | 115.6° | 30.1° |
| N14 | C15 | C19 | H16 | 65.3° | 50.7° |
| N14 | C15 | C19 | H17 | 174.7° | 69.4° |
| N14 | C15 | C19 | H18 | 54.7° | 170.7° |
| N14 | C18 | C20 | H14 | 120.6° | 120.0° |
| N14 | C18 | C20 | H15 | 120.6° | 120.0° |
| C18 | N14 | C15 | H2 | 41.7° | 78.0° |
| N14 | C18 | C20 | H3 | 180.0° | 60.0° |
| N14 | C18 | C20 | H4 | 60.0° | 180.0° |
| N14 | C18 | C20 | H5 | 60.0° | 60.0° |
| N14 | C18 | H14 | H15 | 118.2° | 119.9° |
| O21 | C05 | C04 | C03 | 179.5° | 180.0° |
| O21 | C05 | C04 | CL2 | 0.1° | 0.0° |
| C05 | O21 | C22 | H6 | 42.3° | 60.0° |
| C05 | O21 | C22 | H7 | 77.8° | 60.0° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | CL2 | 179.6° | 180.0° |
| C05 | C04 | C03 | H12 | 179.8° | 180.0° |
| C02 | C03 | C04 | H12 | 180.0° | 179.9° |
| C02 | C03 | C04 | CL2 | 179.8° | 180.0° |
| C04 | C03 | C02 | H11 | 179.8° | 180.0° |
| CL2 | C04 | C03 | H12 | 0.2° | 0.0° |
| C18 | C20 | H3 | H4 | 120.0° | 120.0° |
| C18 | C20 | H3 | H5 | 120.0° | 120.0° |
| C18 | C20 | H4 | H5 | 120.0° | 120.0° |
| C20 | C18 | H14 | H15 | 118.2° | 120.0° |
| H1 | C10 | C15 | H2 | 49.7° | 24.5° |
| H1 | C10 | C12 | H13 | 172.2° | 98.4° |
| H2 | C15 | C19 | H16 | 58.8° | 172.7° |
| H2 | C15 | C19 | H17 | 61.2° | 52.6° |
| H2 | C15 | C19 | H18 | 178.9° | 67.4° |
| H3 | C20 | H4 | H5 | 119.9° | 120.0° |
| H3 | C20 | C18 | H14 | 59.4° | 180.0° |
| H3 | C20 | C18 | H15 | 59.4° | 60.0° |
| H4 | C20 | C18 | H14 | 179.4° | 60.0° |
| H4 | C20 | C18 | H15 | 60.6° | 60.0° |
| H5 | C20 | C18 | H14 | 60.6° | 60.0° |
| H5 | C20 | C18 | H15 | 179.4° | 180.0° |
| H8 | C24 | C25 | H19 | 0.3° | 0.2° |
| H9 | C26 | C25 | H19 | 0.4° | 0.2° |
| H9 | C26 | C27 | H20 | 0.0° | 0.1° |
| H10 | C28 | C27 | H20 | 0.5° | 0.1° |
| H11 | C02 | C03 | H12 | 0.2° | 0.0° |
| H13 | C12 | O16 | H21 | 91.4° | 61.2° |
| H16 | C19 | H17 | H18 | 120.0° | 119.9° |
