A1LW5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.34Å | 1.39Å | |
| O22 | C09 | doub | 1.22Å | 1.19Å | |
| CL1 | C16 | sing | 1.74Å | 1.78Å | |
| C02 | C08 | doub | 1.38Å | 1.52Å | |
| C02 | C03 | sing | 1.52Å | 1.50Å | |
| C09 | C08 | sing | 1.47Å | 1.53Å | |
| C09 | C10 | sing | 1.48Å | 1.56Å | |
| C08 | C23 | sing | 1.48Å | 1.58Å | |
| C07 | C03 | sing | 1.55Å | 1.56Å | |
| C07 | C06 | sing | 1.54Å | 1.63Å | |
| C03 | C04 | sing | 1.55Å | 1.37Å | |
| C16 | C18 | doub | 1.35Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.54Å | 1.48Å | |
| C10 | C15 | doub | 1.41Å | 1.56Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.48Å | Aromatic |
| C23 | O24 | doub | 1.21Å | 1.18Å | |
| C23 | C05 | sing | 1.52Å | 1.56Å | |
| C18 | N19 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.55Å | 1.44Å | |
| C11 | C12 | doub | 1.38Å | 1.48Å | Aromatic |
| N19 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| N19 | C20 | sing | 1.46Å | 1.48Å | |
| C14 | N13 | doub | 1.32Å | 1.53Å | Aromatic |
| C12 | N13 | sing | 1.32Å | 1.48Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O01 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C08 | 120.0° | 120.0° |
| O01 | C02 | C03 | 120.9° | 120.0° |
| C02 | O01 | H19 | 109.5° | 117.0° |
| O22 | C09 | C08 | 120.3° | 120.0° |
| O22 | C09 | C10 | 121.3° | 120.0° |
| CL1 | C16 | C18 | 127.1° | 126.6° |
| CL1 | C16 | C15 | 124.6° | 126.6° |
| C08 | C02 | C03 | 118.1° | 120.0° |
| C02 | C08 | C09 | 117.0° | 120.0° |
| C02 | C08 | C23 | 115.7° | 120.1° |
| C02 | C03 | C07 | 102.4° | 106.2° |
| C02 | C03 | C04 | 113.7° | 107.4° |
| C02 | C03 | H7 | 112.5° | 112.8° |
| C08 | C09 | C10 | 118.3° | 120.0° |
| C09 | C08 | C23 | 115.3° | 119.8° |
| C09 | C10 | C15 | 121.6° | 121.2° |
| C09 | C10 | C11 | 118.1° | 121.2° |
| C08 | C23 | O24 | 121.9° | 121.2° |
| C08 | C23 | C05 | 114.7° | 116.8° |
| C03 | C07 | C06 | 100.6° | 105.9° |
| C07 | C03 | C04 | 100.8° | 103.2° |
| C07 | C03 | H7 | 111.6° | 113.6° |
| C03 | C07 | H13 | 111.7° | 110.2° |
| C03 | C07 | H14 | 111.6° | 110.2° |
| C07 | C06 | C05 | 104.9° | 106.5° |
| C07 | C06 | H11 | 110.6° | 110.1° |
| C07 | C06 | H12 | 110.6° | 110.1° |
| C06 | C07 | H13 | 111.6° | 110.2° |
| C06 | C07 | H14 | 111.7° | 110.1° |
| C03 | C04 | C05 | 112.0° | 101.4° |
| C04 | C03 | H7 | 114.7° | 112.9° |
| C03 | C04 | H8 | 108.8° | 111.0° |
| C03 | C04 | H9 | 108.8° | 111.0° |
| C18 | C16 | C15 | 108.3° | 106.9° |
| C16 | C18 | N19 | 107.4° | 109.9° |
| C16 | C18 | H18 | 126.3° | 125.1° |
| C16 | C15 | C10 | 132.1° | 134.3° |
| C16 | C15 | C14 | 107.6° | 106.3° |
| C06 | C05 | C23 | 98.9° | 108.9° |
| C06 | C05 | C04 | 103.8° | 103.7° |
| C06 | C05 | H10 | 114.7° | 112.8° |
| C05 | C06 | H11 | 110.6° | 110.1° |
| C05 | C06 | H12 | 110.6° | 110.1° |
| C15 | C10 | C11 | 120.2° | 117.7° |
| C10 | C15 | C14 | 120.3° | 119.3° |
| C10 | C11 | C12 | 118.0° | 119.2° |
| C10 | C11 | H16 | 121.0° | 120.4° |
| O24 | C23 | C05 | 123.3° | 122.0° |
| C23 | C05 | C04 | 108.9° | 105.3° |
| C23 | C05 | H10 | 113.5° | 112.7° |
| C18 | N19 | C14 | 108.0° | 110.0° |
| C18 | N19 | C20 | 128.0° | 125.0° |
| N19 | C18 | H18 | 126.3° | 125.1° |
| C15 | C14 | N19 | 108.7° | 106.9° |
| C15 | C14 | N13 | 120.5° | 119.9° |
| C05 | C04 | H8 | 108.8° | 111.1° |
| C05 | C04 | H9 | 108.8° | 111.1° |
| C04 | C05 | H10 | 115.5° | 112.9° |
| C11 | C12 | N13 | 122.0° | 121.8° |
| C12 | C11 | H16 | 121.0° | 120.4° |
| C11 | C12 | H17 | 119.0° | 119.1° |
| C14 | N19 | C20 | 124.0° | 125.0° |
| N19 | C14 | N13 | 130.8° | 133.2° |
| N19 | C20 | C21 | 108.9° | 109.5° |
| N19 | C20 | H1 | 109.6° | 109.5° |
| N19 | C20 | H2 | 109.6° | 109.5° |
| C14 | N13 | C12 | 119.0° | 122.1° |
| N13 | C12 | H17 | 119.0° | 119.1° |
| C21 | C20 | H1 | 109.6° | 109.4° |
| C21 | C20 | H2 | 109.6° | 109.4° |
| C20 | C21 | H3 | 109.5° | 109.5° |
| C20 | C21 | H4 | 109.4° | 109.5° |
| C20 | C21 | H5 | 109.4° | 109.5° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.5° | 110.9° |
| H11 | C06 | H12 | 109.5° | 110.0° |
| H13 | C07 | H14 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C08 | C03 | 168.7° | 179.7° |
| O01 | C02 | C08 | C09 | 34.5° | 1.1° |
| O01 | C02 | C08 | C23 | 175.5° | 178.3° |
| O01 | C02 | C03 | C07 | 106.8° | 105.0° |
| O01 | C02 | C03 | C04 | 145.5° | 145.1° |
| O01 | C02 | C03 | H7 | 13.1° | 20.1° |
| O22 | C09 | C08 | C02 | 54.0° | 66.8° |
| O22 | C09 | C08 | C10 | 177.6° | 179.9° |
| O22 | C09 | C08 | C23 | 164.8° | 112.6° |
| O22 | C09 | C10 | C15 | 75.6° | 5.0° |
| O22 | C09 | C10 | C11 | 104.7° | 175.3° |
| CL1 | C16 | C18 | C15 | 179.1° | 180.0° |
| CL1 | C16 | C15 | C10 | 1.1° | 0.1° |
| CL1 | C16 | C18 | N19 | 179.2° | 180.0° |
| CL1 | C16 | C15 | C14 | 179.4° | 180.0° |
| CL1 | C16 | C18 | H18 | 0.8° | 0.0° |
| C02 | C08 | C09 | C23 | 141.2° | 179.4° |
| C02 | C08 | C09 | C10 | 123.6° | 113.2° |
| C08 | C02 | C03 | C07 | 84.7° | 75.3° |
| C08 | C02 | C03 | C04 | 23.1° | 34.6° |
| C02 | C08 | C23 | O24 | 177.9° | 175.3° |
| C02 | C08 | C23 | C05 | 0.4° | 5.9° |
| C08 | C02 | C03 | H7 | 155.4° | 159.6° |
| C08 | C02 | O01 | H19 | 11.0° | 4.9° |
| C03 | C02 | C08 | C09 | 134.2° | 179.2° |
| C03 | C02 | C08 | C23 | 6.9° | 1.4° |
| C02 | C03 | C07 | C04 | 117.4° | 112.8° |
| C02 | C03 | C07 | H7 | 120.5° | 124.6° |
| C02 | C03 | C07 | C06 | 83.1° | 84.8° |
| C02 | C03 | C04 | H7 | 131.3° | 125.0° |
| C02 | C03 | C04 | C05 | 63.7° | 69.5° |
| C02 | C03 | C04 | H8 | 175.9° | 172.4° |
| C02 | C03 | C04 | H9 | 56.6° | 48.5° |
| C02 | C03 | C07 | H13 | 35.5° | 34.3° |
| C02 | C03 | C07 | H14 | 158.4° | 156.2° |
| C03 | C02 | O01 | H19 | 157.4° | 174.9° |
| C08 | C09 | C10 | C15 | 106.8° | 175.1° |
| C08 | C09 | C10 | C11 | 72.9° | 4.6° |
| C09 | C08 | C23 | O24 | 40.4° | 4.1° |
| C09 | C08 | C23 | C05 | 142.1° | 174.7° |
| C10 | C09 | C08 | C23 | 17.6° | 67.4° |
| C09 | C10 | C15 | C16 | 0.1° | 0.3° |
| C09 | C10 | C15 | C11 | 179.7° | 179.7° |
| C09 | C10 | C15 | C14 | 179.4° | 179.7° |
| C09 | C10 | C11 | C12 | 179.3° | 179.8° |
| C09 | C10 | C11 | H16 | 0.7° | 0.4° |
| C08 | C23 | C05 | C06 | 72.7° | 67.9° |
| C08 | C23 | O24 | C05 | 177.3° | 178.7° |
| C08 | C23 | C05 | C04 | 35.2° | 42.8° |
| C08 | C23 | C05 | H10 | 165.3° | 166.2° |
| C03 | C07 | C06 | H13 | 118.6° | 119.1° |
| C03 | C07 | C06 | H14 | 118.5° | 119.1° |
| C07 | C03 | C04 | H7 | 120.0° | 123.1° |
| C03 | C07 | C06 | C05 | 15.3° | 2.5° |
| C07 | C03 | C04 | C05 | 45.0° | 42.4° |
| C07 | C03 | C04 | H8 | 75.4° | 75.7° |
| C07 | C03 | C04 | H9 | 165.4° | 160.5° |
| C03 | C07 | C06 | H11 | 104.0° | 121.8° |
| C03 | C07 | C06 | H12 | 134.6° | 116.8° |
| C03 | C07 | H13 | H14 | 124.1° | 121.8° |
| C06 | C07 | C03 | C04 | 34.3° | 28.0° |
| C07 | C06 | C05 | H11 | 119.3° | 119.3° |
| C07 | C06 | C05 | H12 | 119.3° | 119.3° |
| C07 | C06 | C05 | C23 | 103.5° | 87.7° |
| C07 | C06 | C05 | C04 | 8.5° | 24.0° |
| C06 | C07 | C03 | H7 | 156.5° | 150.7° |
| C07 | C06 | C05 | H10 | 135.5° | 146.4° |
| C07 | C06 | H11 | H12 | 122.1° | 121.5° |
| C06 | C07 | H13 | H14 | 124.1° | 121.7° |
| C03 | C04 | C05 | C06 | 35.1° | 41.0° |
| C03 | C04 | C05 | C23 | 69.5° | 73.4° |
| C03 | C04 | C05 | H8 | 120.4° | 118.1° |
| C03 | C04 | C05 | H9 | 120.4° | 118.0° |
| C03 | C04 | H8 | H9 | 118.8° | 123.9° |
| C03 | C04 | C05 | H10 | 161.5° | 163.3° |
| C04 | C03 | C07 | H13 | 152.9° | 147.1° |
| C04 | C03 | C07 | H14 | 84.2° | 91.1° |
| C18 | C16 | C15 | C10 | 179.8° | 180.0° |
| C16 | C18 | N19 | H18 | 180.0° | 179.9° |
| C18 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | C18 | N19 | C14 | 0.1° | 0.0° |
| C16 | C18 | N19 | C20 | 180.0° | 180.0° |
| C16 | C15 | C10 | C14 | 179.5° | 180.0° |
| C16 | C15 | C10 | C11 | 179.6° | 180.0° |
| C15 | C16 | C18 | N19 | 0.1° | 0.0° |
| C16 | C15 | C14 | N19 | 0.4° | 0.0° |
| C16 | C15 | C14 | N13 | 180.0° | 180.0° |
| C15 | C16 | C18 | H18 | 179.9° | 179.9° |
| C06 | C05 | C23 | O24 | 104.8° | 110.8° |
| C06 | C05 | C23 | C04 | 107.9° | 110.7° |
| C06 | C05 | C23 | H10 | 122.0° | 125.9° |
| C06 | C05 | C04 | H10 | 126.5° | 122.4° |
| C06 | C05 | C04 | H8 | 85.3° | 77.1° |
| C06 | C05 | C04 | H9 | 155.5° | 159.0° |
| C05 | C06 | H11 | H12 | 122.1° | 121.4° |
| C05 | C06 | C07 | H13 | 133.9° | 121.6° |
| C05 | C06 | C07 | H14 | 103.2° | 116.6° |
| C15 | C10 | C11 | C12 | 1.0° | 0.0° |
| C10 | C15 | C14 | N19 | 179.9° | 180.0° |
| C10 | C15 | C14 | N13 | 0.4° | 0.0° |
| C15 | C10 | C11 | H16 | 179.0° | 179.9° |
| C11 | C10 | C15 | C14 | 1.0° | 0.0° |
| C10 | C11 | C12 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | N13 | 0.5° | 0.1° |
| C10 | C11 | C12 | H17 | 179.5° | 180.0° |
| O24 | C23 | C05 | C04 | 147.3° | 138.5° |
| O24 | C23 | C05 | H10 | 17.2° | 15.1° |
| C23 | C05 | C04 | H10 | 129.0° | 123.3° |
| C23 | C05 | C04 | H8 | 170.2° | 168.6° |
| C23 | C05 | C04 | H9 | 50.9° | 44.7° |
| C23 | C05 | C06 | H11 | 15.8° | 152.9° |
| C23 | C05 | C06 | H12 | 137.2° | 31.6° |
| C18 | N19 | C14 | C15 | 0.3° | 0.0° |
| C18 | N19 | C14 | C20 | 179.8° | 180.0° |
| C18 | N19 | C14 | N13 | 179.9° | 180.0° |
| C18 | N19 | C20 | C21 | 121.7° | 95.0° |
| C18 | N19 | C20 | H1 | 1.8° | 145.0° |
| C18 | N19 | C20 | H2 | 118.4° | 25.0° |
| C15 | C14 | N19 | N13 | 179.6° | 180.0° |
| C15 | C14 | N19 | C20 | 179.9° | 179.9° |
| C15 | C14 | N13 | C12 | 0.1° | 0.1° |
| C05 | C04 | C03 | H7 | 165.0° | 165.5° |
| C05 | C04 | H8 | H9 | 118.8° | 124.0° |
| C04 | C05 | C06 | H11 | 127.8° | 95.3° |
| C04 | C05 | C06 | H12 | 110.8° | 143.3° |
| C11 | C12 | N13 | C14 | 0.1° | 0.1° |
| C11 | C12 | N13 | H17 | 180.0° | 179.9° |
| N19 | C14 | N13 | C12 | 179.5° | 180.0° |
| C14 | N19 | C20 | C21 | 58.1° | 84.9° |
| C14 | N19 | C20 | H1 | 178.0° | 35.1° |
| C14 | N19 | C20 | H2 | 61.8° | 155.1° |
| C14 | N19 | C18 | H18 | 179.8° | 180.0° |
| C20 | N19 | C14 | N13 | 0.2° | 0.0° |
| N19 | C20 | C21 | H1 | 119.9° | 120.0° |
| N19 | C20 | C21 | H2 | 119.9° | 120.0° |
| N19 | C20 | H1 | H2 | 120.3° | 120.0° |
| N19 | C20 | C21 | H3 | 180.0° | 180.0° |
| N19 | C20 | C21 | H4 | 60.0° | 60.0° |
| N19 | C20 | C21 | H5 | 60.0° | 60.0° |
| C20 | N19 | C18 | H18 | 0.0° | 0.0° |
| C14 | N13 | C12 | H17 | 179.9° | 180.0° |
| N13 | C12 | C11 | H16 | 179.5° | 180.0° |
| C21 | C20 | H1 | H2 | 120.3° | 119.9° |
| C20 | C21 | H3 | H4 | 120.0° | 120.0° |
| C20 | C21 | H3 | H5 | 120.0° | 120.0° |
| C20 | C21 | H4 | H5 | 120.0° | 120.0° |
| H1 | C20 | C21 | H3 | 60.1° | 60.0° |
| H1 | C20 | C21 | H4 | 179.9° | 60.0° |
| H1 | C20 | C21 | H5 | 59.9° | 180.0° |
| H2 | C20 | C21 | H3 | 60.1° | 60.0° |
| H2 | C20 | C21 | H4 | 59.9° | 180.0° |
| H2 | C20 | C21 | H5 | 179.9° | 60.0° |
| H3 | C21 | H4 | H5 | 120.0° | 120.0° |
| H7 | C03 | C04 | H8 | 44.6° | 47.4° |
| H7 | C03 | C04 | H9 | 74.7° | 76.4° |
| H7 | C03 | C07 | H13 | 85.0° | 90.2° |
| H7 | C03 | C07 | H14 | 37.9° | 31.6° |
| H8 | C04 | C05 | H10 | 41.2° | 45.3° |
| H9 | C04 | C05 | H10 | 78.1° | 78.6° |
| H10 | C05 | C06 | H11 | 105.3° | 27.1° |
| H10 | C05 | C06 | H12 | 16.2° | 94.3° |
| H11 | C06 | C07 | H13 | 14.6° | 119.1° |
| H11 | C06 | C07 | H14 | 137.5° | 2.7° |
| H12 | C06 | C07 | H13 | 106.8° | 2.3° |
| H12 | C06 | C07 | H14 | 16.1° | 124.1° |
| H16 | C11 | C12 | H17 | 0.5° | 0.2° |
