A1LW6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C14 | doub | 1.21Å | 1.19Å | |
| O09 | C07 | doub | 1.22Å | 1.19Å | |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C14 | C08 | sing | 1.47Å | 1.53Å | |
| O32 | N31 | sing | 1.22Å | 1.19Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.47Å | 1.54Å | |
| C07 | C06 | sing | 1.48Å | 1.52Å | |
| N31 | O33 | doub | 1.22Å | 1.41Å | |
| N31 | C05 | sing | 1.48Å | 1.47Å | |
| C08 | C10 | doub | 1.38Å | 1.33Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.50Å | 1.52Å | |
| C10 | O15 | sing | 1.34Å | 1.40Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.36Å | Aromatic |
| C02 | N17 | sing | 1.39Å | 1.32Å | |
| C03 | C20 | sing | 1.48Å | 1.36Å | |
| C23 | N17 | sing | 1.46Å | 1.45Å | |
| N17 | C18 | sing | 1.34Å | 1.34Å | |
| C20 | O21 | doub | 1.22Å | 1.19Å | |
| C20 | N19 | sing | 1.35Å | 1.33Å | |
| C18 | N19 | sing | 1.34Å | 1.35Å | |
| C18 | O22 | doub | 1.22Å | 1.18Å | |
| N19 | C24 | sing | 1.40Å | 1.44Å | |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | CL1 | sing | 1.74Å | 1.77Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C29 | H15 | sing | 1.08Å | 1.08Å | |
| O15 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C14 | C13 | 119.8° | 121.2° |
| O16 | C14 | C08 | 121.2° | 121.0° |
| O09 | C07 | C08 | 120.6° | 120.0° |
| O09 | C07 | C06 | 116.5° | 120.0° |
| C13 | C14 | C08 | 119.0° | 117.8° |
| C14 | C13 | C12 | 106.2° | 107.8° |
| C14 | C13 | H1 | 110.3° | 109.5° |
| C14 | C13 | H2 | 110.3° | 110.1° |
| C14 | C08 | C07 | 118.1° | 120.0° |
| C14 | C08 | C10 | 119.4° | 120.0° |
| O32 | N31 | O33 | 119.1° | 120.0° |
| O32 | N31 | C05 | 122.2° | 120.0° |
| C13 | C12 | C11 | 108.2° | 109.3° |
| C12 | C13 | H1 | 110.3° | 109.9° |
| C12 | C13 | H2 | 110.3° | 109.9° |
| C13 | C12 | H9 | 109.8° | 109.5° |
| C13 | C12 | H10 | 109.8° | 109.5° |
| C08 | C07 | C06 | 122.8° | 120.0° |
| C07 | C08 | C10 | 122.4° | 120.0° |
| C07 | C06 | C05 | 126.7° | 119.8° |
| C07 | C06 | C01 | 112.8° | 119.8° |
| O33 | N31 | C05 | 118.8° | 120.0° |
| N31 | C05 | C06 | 123.1° | 119.9° |
| N31 | C05 | C04 | 118.7° | 119.9° |
| C08 | C10 | C11 | 120.7° | 122.5° |
| C08 | C10 | O15 | 121.9° | 118.7° |
| C12 | C11 | C10 | 112.1° | 111.1° |
| C12 | C11 | H7 | 108.8° | 109.1° |
| C12 | C11 | H8 | 108.8° | 109.1° |
| C11 | C12 | H9 | 109.8° | 109.2° |
| C11 | C12 | H10 | 109.8° | 109.8° |
| C05 | C06 | C01 | 120.6° | 120.4° |
| C06 | C05 | C04 | 118.2° | 120.2° |
| C06 | C01 | C02 | 121.1° | 119.6° |
| C06 | C01 | H5 | 119.5° | 120.2° |
| C05 | C04 | C03 | 120.7° | 119.7° |
| C05 | C04 | H6 | 119.6° | 120.1° |
| C01 | C02 | C03 | 119.7° | 119.8° |
| C01 | C02 | N17 | 118.8° | 121.5° |
| C02 | C01 | H5 | 119.4° | 120.2° |
| C11 | C10 | O15 | 116.2° | 118.7° |
| C10 | C11 | H7 | 108.8° | 109.1° |
| C10 | C11 | H8 | 108.8° | 109.1° |
| C10 | O15 | H16 | 109.5° | 117.0° |
| C04 | C03 | C02 | 119.7° | 120.2° |
| C04 | C03 | C20 | 122.4° | 121.6° |
| C03 | C04 | H6 | 119.6° | 120.1° |
| C03 | C02 | N17 | 121.5° | 118.7° |
| C02 | C03 | C20 | 117.9° | 118.2° |
| C02 | N17 | C23 | 121.0° | 119.7° |
| C02 | N17 | C18 | 120.2° | 120.7° |
| C03 | C20 | O21 | 120.6° | 120.9° |
| C03 | C20 | N19 | 120.1° | 118.3° |
| C23 | N17 | C18 | 118.9° | 119.6° |
| N17 | C23 | H11 | 109.5° | 109.5° |
| N17 | C23 | H12 | 109.4° | 109.5° |
| N17 | C23 | H13 | 109.4° | 109.5° |
| N17 | C18 | N19 | 119.3° | 122.8° |
| N17 | C18 | O22 | 119.5° | 118.6° |
| O21 | C20 | N19 | 119.3° | 120.9° |
| C20 | N19 | C18 | 121.0° | 121.3° |
| C20 | N19 | C24 | 120.6° | 119.3° |
| N19 | C18 | O22 | 121.1° | 118.6° |
| C18 | N19 | C24 | 118.5° | 119.3° |
| N19 | C24 | C25 | 120.2° | 120.0° |
| N19 | C24 | C29 | 119.1° | 120.1° |
| C24 | C25 | C26 | 120.1° | 119.9° |
| C25 | C24 | C29 | 120.7° | 119.9° |
| C24 | C25 | H14 | 120.0° | 120.0° |
| C25 | C26 | C27 | 118.7° | 120.0° |
| C25 | C26 | H3 | 120.7° | 120.0° |
| C26 | C25 | H14 | 120.0° | 120.1° |
| C24 | C29 | C28 | 119.4° | 119.9° |
| C24 | C29 | H15 | 120.3° | 120.0° |
| C26 | C27 | C28 | 121.3° | 120.1° |
| C26 | C27 | CL1 | 120.5° | 119.9° |
| C27 | C26 | H3 | 120.6° | 120.0° |
| C29 | C28 | C27 | 119.8° | 120.1° |
| C29 | C28 | H4 | 120.1° | 119.9° |
| C28 | C29 | H15 | 120.3° | 120.1° |
| C28 | C27 | CL1 | 118.2° | 120.0° |
| C27 | C28 | H4 | 120.1° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.8° |
| H7 | C11 | H8 | 109.4° | 109.2° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.4° |
| H11 | C23 | H13 | 109.5° | 109.5° |
| H12 | C23 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C14 | C13 | C08 | 179.9° | 179.5° |
| O16 | C14 | C13 | C12 | 141.9° | 137.4° |
| O16 | C14 | C08 | C07 | 5.9° | 11.8° |
| O16 | C14 | C08 | C10 | 174.8° | 168.1° |
| O16 | C14 | C13 | H1 | 22.4° | 103.2° |
| O16 | C14 | C13 | H2 | 98.6° | 17.6° |
| O09 | C07 | C08 | C14 | 10.8° | 173.9° |
| O09 | C07 | C08 | C06 | 176.6° | 180.0° |
| O09 | C07 | C08 | C10 | 168.5° | 6.1° |
| O09 | C07 | C06 | C05 | 110.9° | 103.0° |
| O09 | C07 | C06 | C01 | 69.7° | 77.0° |
| C14 | C13 | C12 | H1 | 119.5° | 119.2° |
| C14 | C13 | C12 | H2 | 119.5° | 119.9° |
| C13 | C14 | C08 | C07 | 174.2° | 168.7° |
| C13 | C14 | C08 | C10 | 5.1° | 11.3° |
| C14 | C13 | C12 | C11 | 63.6° | 62.9° |
| C14 | C13 | H1 | H2 | 121.5° | 120.9° |
| C14 | C13 | C12 | H9 | 56.2° | 56.7° |
| C14 | C13 | C12 | H10 | 176.6° | 176.7° |
| C08 | C14 | C13 | C12 | 38.0° | 42.1° |
| C14 | C08 | C07 | C10 | 179.3° | 180.0° |
| C14 | C08 | C07 | C06 | 172.5° | 6.1° |
| C14 | C08 | C10 | C11 | 2.1° | 0.6° |
| C14 | C08 | C10 | O15 | 165.4° | 179.7° |
| C08 | C14 | C13 | H1 | 157.5° | 77.3° |
| C08 | C14 | C13 | H2 | 81.5° | 161.9° |
| O32 | N31 | O33 | C05 | 179.7° | 179.9° |
| O32 | N31 | C05 | C06 | 6.1° | 4.6° |
| O32 | N31 | C05 | C04 | 173.4° | 175.3° |
| C13 | C12 | C11 | H9 | 119.8° | 119.7° |
| C13 | C12 | C11 | H10 | 119.8° | 120.2° |
| C13 | C12 | C11 | C10 | 59.6° | 53.4° |
| C12 | C13 | H1 | H2 | 121.5° | 120.9° |
| C13 | C12 | C11 | H7 | 180.0° | 67.0° |
| C13 | C12 | C11 | H8 | 60.8° | 173.8° |
| C13 | C12 | H9 | H10 | 120.6° | 120.1° |
| C08 | C07 | C06 | C05 | 72.3° | 77.0° |
| C08 | C07 | C06 | C01 | 107.1° | 103.0° |
| C07 | C08 | C10 | C11 | 178.6° | 179.4° |
| C07 | C08 | C10 | O15 | 13.9° | 0.3° |
| C07 | C06 | C05 | N31 | 0.1° | 0.0° |
| C06 | C07 | C08 | C10 | 8.2° | 173.9° |
| C07 | C06 | C05 | C01 | 179.4° | 180.0° |
| C07 | C06 | C05 | C04 | 179.6° | 179.9° |
| C07 | C06 | C01 | C02 | 179.7° | 180.0° |
| C07 | C06 | C01 | H5 | 0.3° | 0.0° |
| O33 | N31 | C05 | C06 | 174.3° | 175.4° |
| O33 | N31 | C05 | C04 | 6.2° | 4.6° |
| N31 | C05 | C06 | C04 | 179.5° | 179.9° |
| N31 | C05 | C06 | C01 | 179.3° | 180.0° |
| N31 | C05 | C04 | C03 | 179.7° | 180.0° |
| N31 | C05 | C04 | H6 | 0.3° | 0.0° |
| C08 | C10 | C11 | C12 | 25.4° | 22.3° |
| C08 | C10 | C11 | O15 | 168.2° | 179.7° |
| C08 | C10 | C11 | H7 | 145.8° | 98.1° |
| C08 | C10 | C11 | H8 | 95.0° | 142.7° |
| C08 | C10 | O15 | H16 | 180.0° | 4.8° |
| C12 | C11 | C10 | H7 | 120.4° | 120.4° |
| C12 | C11 | C10 | H8 | 120.4° | 120.4° |
| C12 | C11 | C10 | O15 | 166.4° | 158.0° |
| C11 | C12 | C13 | H1 | 176.9° | 56.3° |
| C11 | C12 | C13 | H2 | 55.9° | 177.2° |
| C12 | C11 | H7 | H8 | 118.8° | 119.2° |
| C11 | C12 | H9 | H10 | 120.6° | 120.3° |
| C05 | C06 | C01 | C02 | 0.9° | 0.0° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C05 | C06 | C01 | H5 | 179.1° | 180.0° |
| C06 | C05 | C04 | H6 | 179.9° | 180.0° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C06 | C01 | C02 | H5 | 180.0° | 180.0° |
| C06 | C01 | C02 | C03 | 1.0° | 0.0° |
| C06 | C01 | C02 | N17 | 179.4° | 180.0° |
| C05 | C04 | C03 | H6 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | C20 | 179.4° | 180.0° |
| C01 | C02 | C03 | C04 | 0.6° | 0.0° |
| C01 | C02 | C03 | N17 | 179.6° | 180.0° |
| C01 | C02 | C03 | C20 | 180.0° | 180.0° |
| C01 | C02 | N17 | C23 | 0.3° | 0.0° |
| C01 | C02 | N17 | C18 | 179.9° | 179.9° |
| C10 | C11 | H7 | H8 | 118.8° | 119.2° |
| C10 | C11 | C12 | H9 | 60.2° | 66.3° |
| C10 | C11 | C12 | H10 | 179.4° | 173.6° |
| C11 | C10 | O15 | H16 | 12.0° | 174.9° |
| O15 | C10 | C11 | H7 | 46.1° | 81.6° |
| O15 | C10 | C11 | H8 | 73.1° | 37.6° |
| C04 | C03 | C02 | C20 | 179.4° | 180.0° |
| C04 | C03 | C02 | N17 | 179.8° | 180.0° |
| C04 | C03 | C20 | O21 | 0.7° | 0.1° |
| C04 | C03 | C20 | N19 | 179.4° | 179.8° |
| C03 | C02 | N17 | C23 | 179.9° | 180.0° |
| C03 | C02 | N17 | C18 | 0.3° | 0.2° |
| C02 | C03 | C20 | O21 | 180.0° | 180.0° |
| C02 | C03 | C20 | N19 | 0.1° | 0.2° |
| C03 | C02 | C01 | H5 | 178.9° | 180.0° |
| C02 | C03 | C04 | H6 | 179.9° | 180.0° |
| N17 | C02 | C03 | C20 | 0.4° | 0.0° |
| C02 | N17 | C23 | C18 | 179.8° | 179.9° |
| C02 | N17 | C18 | N19 | 0.3° | 0.1° |
| C02 | N17 | C18 | O22 | 179.9° | 179.7° |
| N17 | C02 | C01 | H5 | 0.6° | 0.0° |
| C02 | N17 | C23 | H11 | 180.0° | 94.4° |
| C02 | N17 | C23 | H12 | 60.0° | 145.7° |
| C02 | N17 | C23 | H13 | 60.0° | 25.6° |
| C03 | C20 | O21 | N19 | 179.9° | 179.7° |
| C03 | C20 | N19 | C18 | 0.5° | 0.3° |
| C03 | C20 | N19 | C24 | 179.7° | 179.8° |
| C20 | C03 | C04 | H6 | 0.6° | 0.1° |
| C23 | N17 | C18 | N19 | 179.6° | 180.0° |
| C23 | N17 | C18 | O22 | 0.0° | 0.1° |
| N17 | C23 | H11 | H12 | 120.0° | 120.0° |
| N17 | C23 | H11 | H13 | 120.0° | 120.0° |
| N17 | C23 | H12 | H13 | 120.0° | 120.0° |
| N17 | C18 | N19 | C20 | 0.6° | 0.1° |
| N17 | C18 | N19 | O22 | 179.6° | 179.9° |
| N17 | C18 | N19 | C24 | 179.8° | 180.0° |
| C18 | N17 | C23 | H11 | 0.1° | 85.5° |
| C18 | N17 | C23 | H12 | 120.2° | 34.5° |
| C18 | N17 | C23 | H13 | 119.9° | 154.5° |
| O21 | C20 | N19 | C18 | 179.4° | 180.0° |
| O21 | C20 | N19 | C24 | 0.2° | 0.1° |
| C20 | N19 | C18 | C24 | 179.2° | 179.9° |
| C20 | N19 | C18 | O22 | 179.8° | 180.0° |
| C20 | N19 | C24 | C25 | 82.9° | 113.7° |
| C20 | N19 | C24 | C29 | 97.4° | 66.0° |
| C18 | N19 | C24 | C25 | 97.9° | 66.4° |
| C18 | N19 | C24 | C29 | 81.8° | 114.0° |
| O22 | C18 | N19 | C24 | 0.5° | 0.1° |
| N19 | C24 | C25 | C29 | 179.7° | 179.6° |
| N19 | C24 | C25 | C26 | 179.8° | 179.7° |
| N19 | C24 | C29 | C28 | 179.8° | 179.7° |
| N19 | C24 | C25 | H14 | 0.2° | 0.4° |
| N19 | C24 | C29 | H15 | 0.2° | 0.3° |
| C24 | C25 | C26 | H14 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C25 | C24 | C29 | C28 | 0.1° | 0.1° |
| C24 | C25 | C26 | H3 | 180.0° | 180.0° |
| C25 | C24 | C29 | H15 | 179.9° | 180.0° |
| C26 | C25 | C24 | C29 | 0.1° | 0.1° |
| C25 | C26 | C27 | H3 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.0° | 0.1° |
| C25 | C26 | C27 | CL1 | 179.3° | 180.0° |
| C24 | C29 | C28 | H15 | 180.0° | 179.9° |
| C24 | C29 | C28 | C27 | 0.1° | 0.1° |
| C24 | C29 | C28 | H4 | 179.9° | 180.0° |
| C29 | C24 | C25 | H14 | 179.9° | 180.0° |
| C26 | C27 | C28 | C29 | 0.0° | 0.1° |
| C26 | C27 | C28 | CL1 | 179.4° | 179.9° |
| C26 | C27 | C28 | H4 | 180.0° | 179.9° |
| C27 | C26 | C25 | H14 | 180.0° | 180.0° |
| C29 | C28 | C27 | H4 | 180.0° | 180.0° |
| C29 | C28 | C27 | CL1 | 179.4° | 180.0° |
| C28 | C27 | C26 | H3 | 180.0° | 180.0° |
| C27 | C28 | C29 | H15 | 180.0° | 180.0° |
| CL1 | C27 | C26 | H3 | 0.7° | 0.1° |
| CL1 | C27 | C28 | H4 | 0.6° | 0.0° |
| H1 | C13 | C12 | H9 | 63.3° | 175.9° |
| H1 | C13 | C12 | H10 | 57.1° | 64.1° |
| H2 | C13 | C12 | H9 | 175.7° | 63.3° |
| H2 | C13 | C12 | H10 | 63.9° | 56.8° |
| H3 | C26 | C25 | H14 | 0.1° | 0.1° |
| H4 | C28 | C29 | H15 | 0.0° | 0.0° |
| H7 | C11 | C12 | H9 | 60.2° | 173.3° |
| H7 | C11 | C12 | H10 | 60.2° | 53.2° |
| H8 | C11 | C12 | H9 | 179.4° | 54.1° |
| H8 | C11 | C12 | H10 | 59.0° | 66.0° |
| H11 | C23 | H12 | H13 | 120.0° | 120.0° |
