A1LWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O28 | C23 | sing | 1.34Å | 1.40Å | |
| C17 | C18 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.52Å | Aromatic |
| O22 | C20 | doub | 1.22Å | 1.19Å | |
| C18 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
| C23 | C24 | sing | 1.50Å | 1.52Å | |
| C23 | C21 | doub | 1.37Å | 1.52Å | |
| C16 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| O32 | N30 | sing | 1.22Å | 1.40Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.47Å | 1.53Å | |
| C20 | C01 | sing | 1.48Å | 1.52Å | |
| C19 | N30 | sing | 1.48Å | 1.45Å | |
| C19 | C14 | doub | 1.38Å | 1.53Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C21 | C27 | sing | 1.47Å | 1.53Å | |
| N30 | O31 | doub | 1.22Å | 1.17Å | |
| C15 | C14 | sing | 1.38Å | 1.52Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C01 | C06 | doub | 1.40Å | 1.52Å | Aromatic |
| C01 | C02 | sing | 1.40Å | 1.53Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.55Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.51Å | 1.53Å | |
| C27 | O29 | doub | 1.21Å | 1.19Å | |
| C02 | C03 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | N10 | sing | 1.46Å | 1.45Å | |
| C05 | N10 | sing | 1.39Å | 1.46Å | |
| C05 | C04 | doub | 1.40Å | 1.49Å | Aromatic |
| N10 | C09 | sing | 1.35Å | 1.47Å | |
| C03 | C04 | sing | 1.39Å | 1.54Å | Aromatic |
| C04 | N08 | sing | 1.39Å | 1.46Å | |
| C09 | N08 | sing | 1.35Å | 1.47Å | |
| C09 | O11 | doub | 1.22Å | 1.18Å | |
| N08 | C12 | sing | 1.46Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C03 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| O28 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O28 | C23 | C24 | 120.6° | 118.7° |
| O28 | C23 | C21 | 120.3° | 118.7° |
| C23 | O28 | H23 | 109.5° | 117.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H4 | 120.0° | 120.0° |
| C17 | C18 | H19 | 119.9° | 120.0° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C16 | C17 | H4 | 120.0° | 120.0° |
| C17 | C16 | H18 | 119.7° | 120.0° |
| O22 | C20 | C21 | 121.0° | 120.0° |
| O22 | C20 | C01 | 119.3° | 120.0° |
| C18 | C19 | N30 | 116.4° | 120.0° |
| C18 | C19 | C14 | 119.2° | 120.0° |
| C19 | C18 | H19 | 119.9° | 120.0° |
| C24 | C23 | C21 | 118.3° | 122.5° |
| C23 | C24 | C25 | 112.1° | 111.1° |
| C23 | C24 | H6 | 108.8° | 109.0° |
| C23 | C24 | H7 | 108.8° | 109.2° |
| C23 | C21 | C20 | 119.3° | 119.9° |
| C23 | C21 | C27 | 117.4° | 120.1° |
| C16 | C15 | C14 | 119.0° | 120.0° |
| C16 | C15 | H3 | 120.5° | 120.0° |
| C15 | C16 | H18 | 119.7° | 120.1° |
| O32 | N30 | C19 | 118.0° | 120.0° |
| O32 | N30 | O31 | 118.5° | 120.0° |
| C24 | C25 | C26 | 111.2° | 109.4° |
| C25 | C24 | H6 | 108.8° | 109.2° |
| C25 | C24 | H7 | 108.8° | 109.2° |
| C24 | C25 | H21 | 109.0° | 109.5° |
| C24 | C25 | H22 | 109.0° | 109.5° |
| C21 | C20 | C01 | 119.6° | 120.0° |
| C20 | C21 | C27 | 123.3° | 120.0° |
| C20 | C01 | C06 | 119.0° | 120.0° |
| C20 | C01 | C02 | 120.2° | 120.0° |
| N30 | C19 | C14 | 124.3° | 120.0° |
| C19 | N30 | O31 | 123.5° | 120.0° |
| C19 | C14 | C15 | 121.0° | 120.0° |
| C19 | C14 | C13 | 120.3° | 120.0° |
| C07 | C06 | C01 | 118.4° | 120.1° |
| C07 | C06 | C05 | 122.4° | 120.2° |
| C06 | C07 | H12 | 109.5° | 109.5° |
| C06 | C07 | H13 | 109.5° | 109.5° |
| C06 | C07 | H14 | 109.4° | 109.5° |
| C21 | C27 | C26 | 118.9° | 117.7° |
| C21 | C27 | O29 | 122.5° | 121.2° |
| C15 | C14 | C13 | 118.7° | 120.0° |
| C14 | C15 | H3 | 120.5° | 120.0° |
| C14 | C13 | N10 | 115.9° | 109.5° |
| C14 | C13 | H1 | 107.8° | 109.5° |
| C14 | C13 | H2 | 107.9° | 109.5° |
| C06 | C01 | C02 | 120.8° | 120.0° |
| C01 | C06 | C05 | 119.1° | 119.7° |
| C01 | C02 | C03 | 119.6° | 120.2° |
| C01 | C02 | H10 | 120.2° | 119.9° |
| C06 | C05 | N10 | 132.5° | 133.2° |
| C06 | C05 | C04 | 120.2° | 120.0° |
| C25 | C26 | C27 | 111.4° | 107.5° |
| C25 | C26 | H8 | 109.0° | 109.8° |
| C25 | C26 | H9 | 109.0° | 109.8° |
| C26 | C25 | H21 | 109.0° | 109.4° |
| C26 | C25 | H22 | 109.0° | 109.4° |
| C26 | C27 | O29 | 118.5° | 121.1° |
| C27 | C26 | H8 | 109.0° | 109.7° |
| C27 | C26 | H9 | 109.0° | 110.0° |
| C02 | C03 | C04 | 119.2° | 120.0° |
| C03 | C02 | H10 | 120.2° | 119.9° |
| C02 | C03 | H11 | 120.4° | 120.0° |
| C13 | N10 | C05 | 126.5° | 125.9° |
| C13 | N10 | C09 | 125.0° | 125.9° |
| N10 | C13 | H1 | 107.8° | 109.5° |
| N10 | C13 | H2 | 107.8° | 109.4° |
| N10 | C05 | C04 | 107.3° | 106.8° |
| C05 | N10 | C09 | 108.5° | 108.2° |
| C05 | C04 | C03 | 121.1° | 120.1° |
| C05 | C04 | N08 | 108.5° | 106.8° |
| N10 | C09 | N08 | 108.0° | 109.7° |
| N10 | C09 | O11 | 126.0° | 125.1° |
| C03 | C04 | N08 | 130.4° | 133.1° |
| C04 | C03 | H11 | 120.4° | 119.9° |
| C04 | N08 | C09 | 107.8° | 108.5° |
| C04 | N08 | C12 | 125.5° | 125.7° |
| N08 | C09 | O11 | 126.1° | 125.1° |
| C09 | N08 | C12 | 126.8° | 125.7° |
| N08 | C12 | H15 | 109.5° | 109.5° |
| N08 | C12 | H16 | 109.5° | 109.5° |
| N08 | C12 | H17 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.2° |
| H8 | C26 | H9 | 109.5° | 109.9° |
| H12 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H14 | 109.4° | 109.5° |
| H13 | C07 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H15 | C12 | H17 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O28 | C23 | C24 | C21 | 169.7° | 180.0° |
| O28 | C23 | C24 | C25 | 147.9° | 157.9° |
| O28 | C23 | C21 | C20 | 4.6° | 0.6° |
| O28 | C23 | C21 | C27 | 175.1° | 179.2° |
| O28 | C23 | C24 | H6 | 91.7° | 81.7° |
| O28 | C23 | C24 | H7 | 27.5° | 37.5° |
| C18 | C17 | C16 | H4 | 180.0° | 179.2° |
| C17 | C18 | C19 | H19 | 180.0° | 179.1° |
| C18 | C17 | C16 | C15 | 0.5° | 0.5° |
| C17 | C18 | C19 | N30 | 179.9° | 180.0° |
| C17 | C18 | C19 | C14 | 0.5° | 0.6° |
| C18 | C17 | C16 | H18 | 179.5° | 179.5° |
| C16 | C17 | C18 | C19 | 0.7° | 0.9° |
| C17 | C16 | C15 | H18 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H3 | 179.9° | 179.7° |
| C16 | C17 | C18 | H19 | 179.3° | 180.0° |
| O22 | C20 | C21 | C23 | 13.7° | 67.9° |
| O22 | C20 | C21 | C01 | 179.5° | 179.9° |
| O22 | C20 | C21 | C27 | 166.0° | 111.9° |
| O22 | C20 | C01 | C06 | 97.7° | 6.5° |
| O22 | C20 | C01 | C02 | 81.9° | 173.6° |
| C18 | C19 | N30 | O32 | 17.1° | 170.1° |
| C18 | C19 | N30 | C14 | 179.4° | 179.3° |
| C18 | C19 | N30 | O31 | 162.3° | 9.8° |
| C18 | C19 | C14 | C15 | 0.0° | 0.0° |
| C18 | C19 | C14 | C13 | 178.7° | 180.0° |
| C19 | C18 | C17 | H4 | 179.3° | 180.0° |
| C23 | C24 | C25 | H6 | 120.4° | 120.3° |
| C23 | C24 | C25 | H7 | 120.4° | 120.5° |
| C24 | C23 | C21 | C20 | 165.2° | 179.4° |
| C24 | C23 | C21 | C27 | 15.1° | 0.8° |
| C23 | C24 | C25 | C26 | 59.1° | 53.3° |
| C23 | C24 | H6 | H7 | 118.8° | 119.2° |
| C23 | C24 | C25 | H21 | 179.4° | 173.2° |
| C23 | C24 | C25 | H22 | 61.1° | 66.7° |
| C24 | C23 | O28 | H23 | 170.7° | 175.6° |
| C21 | C23 | C24 | C25 | 21.8° | 22.1° |
| C23 | C21 | C20 | C27 | 179.7° | 179.7° |
| C23 | C21 | C20 | C01 | 165.8° | 112.2° |
| C23 | C21 | C27 | C26 | 16.3° | 12.1° |
| C23 | C21 | C27 | O29 | 162.6° | 167.9° |
| C21 | C23 | C24 | H6 | 98.6° | 98.3° |
| C21 | C23 | C24 | H7 | 142.2° | 142.5° |
| C21 | C23 | O28 | H23 | 1.2° | 4.5° |
| C16 | C15 | C14 | C19 | 0.2° | 0.3° |
| C16 | C15 | C14 | H3 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 178.9° | 179.7° |
| C15 | C16 | C17 | H4 | 179.5° | 179.7° |
| O32 | N30 | C19 | O31 | 179.4° | 179.9° |
| O32 | N30 | C19 | C14 | 162.3° | 10.5° |
| C24 | C25 | C26 | H21 | 120.2° | 119.9° |
| C24 | C25 | C26 | H22 | 120.2° | 120.0° |
| C24 | C25 | C26 | C27 | 57.5° | 63.1° |
| C25 | C24 | H6 | H7 | 118.8° | 119.3° |
| C24 | C25 | C26 | H8 | 62.8° | 56.2° |
| C24 | C25 | C26 | H9 | 177.8° | 177.2° |
| C24 | C25 | H21 | H22 | 119.2° | 120.1° |
| C21 | C20 | C01 | C06 | 82.8° | 173.4° |
| C21 | C20 | C01 | C02 | 97.6° | 6.4° |
| C20 | C21 | C27 | C26 | 164.0° | 168.2° |
| C20 | C21 | C27 | O29 | 17.0° | 11.8° |
| C20 | C01 | C06 | C07 | 0.0° | 0.1° |
| C01 | C20 | C21 | C27 | 14.5° | 68.1° |
| C20 | C01 | C06 | C02 | 179.5° | 179.8° |
| C20 | C01 | C06 | C05 | 180.0° | 179.7° |
| C20 | C01 | C02 | C03 | 179.8° | 180.0° |
| C20 | C01 | C02 | H10 | 0.2° | 0.1° |
| N30 | C19 | C14 | C15 | 179.4° | 179.4° |
| N30 | C19 | C14 | C13 | 0.7° | 0.7° |
| N30 | C19 | C18 | H19 | 0.1° | 0.9° |
| C14 | C19 | N30 | O31 | 18.3° | 169.6° |
| C19 | C14 | C15 | C13 | 178.7° | 180.0° |
| C19 | C14 | C13 | N10 | 170.5° | 93.3° |
| C19 | C14 | C13 | H1 | 68.5° | 26.7° |
| C19 | C14 | C13 | H2 | 49.6° | 146.7° |
| C19 | C14 | C15 | H3 | 179.8° | 180.0° |
| C14 | C19 | C18 | H19 | 179.5° | 179.7° |
| C07 | C06 | C01 | C05 | 180.0° | 179.8° |
| C07 | C06 | C01 | C02 | 179.6° | 179.7° |
| C07 | C06 | C05 | N10 | 0.3° | 0.0° |
| C07 | C06 | C05 | C04 | 179.7° | 179.7° |
| C06 | C07 | H12 | H13 | 120.0° | 120.0° |
| C06 | C07 | H12 | H14 | 120.0° | 120.0° |
| C06 | C07 | H13 | H14 | 120.0° | 120.0° |
| C21 | C27 | C26 | C25 | 19.5° | 42.7° |
| C21 | C27 | C26 | O29 | 179.0° | 180.0° |
| C21 | C27 | C26 | H8 | 100.8° | 76.6° |
| C21 | C27 | C26 | H9 | 139.8° | 162.3° |
| C15 | C14 | C13 | N10 | 10.7° | 86.7° |
| C15 | C14 | C13 | H1 | 110.2° | 153.3° |
| C15 | C14 | C13 | H2 | 131.7° | 33.2° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C14 | C13 | N10 | H1 | 120.9° | 120.0° |
| C14 | C13 | N10 | H2 | 120.9° | 120.0° |
| C14 | C13 | N10 | C05 | 93.7° | 99.5° |
| C14 | C13 | N10 | C09 | 88.6° | 80.5° |
| C14 | C13 | H1 | H2 | 117.1° | 120.1° |
| C13 | C14 | C15 | H3 | 1.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.3° | 0.2° |
| C01 | C06 | C05 | N10 | 179.7° | 179.8° |
| C01 | C06 | C05 | C04 | 0.3° | 0.5° |
| C06 | C01 | C02 | H10 | 179.7° | 179.7° |
| C01 | C06 | C07 | H12 | 90.0° | 101.8° |
| C01 | C06 | C07 | H13 | 150.0° | 138.2° |
| C01 | C06 | C07 | H14 | 30.0° | 18.1° |
| C02 | C01 | C06 | C05 | 0.4° | 0.4° |
| C01 | C02 | C03 | H10 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H11 | 180.0° | 179.9° |
| C06 | C05 | N10 | C13 | 1.9° | 0.3° |
| C06 | C05 | N10 | C04 | 180.0° | 179.7° |
| C06 | C05 | N10 | C09 | 179.9° | 179.7° |
| C06 | C05 | C04 | C03 | 0.0° | 0.2° |
| C06 | C05 | C04 | N08 | 180.0° | 179.8° |
| C05 | C06 | C07 | H12 | 90.0° | 78.0° |
| C05 | C06 | C07 | H13 | 30.0° | 42.0° |
| C05 | C06 | C07 | H14 | 150.0° | 162.0° |
| C25 | C26 | C27 | H8 | 120.3° | 119.4° |
| C25 | C26 | C27 | H9 | 120.3° | 119.6° |
| C25 | C26 | C27 | O29 | 161.5° | 137.3° |
| C26 | C25 | C24 | H6 | 61.3° | 67.0° |
| C26 | C25 | C24 | H7 | 179.5° | 173.8° |
| C25 | C26 | H8 | H9 | 119.1° | 120.9° |
| C26 | C25 | H21 | H22 | 119.2° | 120.0° |
| C27 | C26 | H8 | H9 | 119.1° | 121.1° |
| C27 | C26 | C25 | H21 | 177.8° | 177.0° |
| C27 | C26 | C25 | H22 | 62.7° | 56.9° |
| O29 | C27 | C26 | H8 | 78.2° | 103.4° |
| O29 | C27 | C26 | H9 | 41.2° | 17.7° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H11 | 180.0° | 179.9° |
| C02 | C03 | C04 | N08 | 179.9° | 180.0° |
| C13 | N10 | C05 | C09 | 178.0° | 180.0° |
| C13 | N10 | C05 | C04 | 178.1° | 180.0° |
| C13 | N10 | C09 | N08 | 178.2° | 180.0° |
| C13 | N10 | C09 | O11 | 2.1° | 0.1° |
| N10 | C13 | H1 | H2 | 117.1° | 119.9° |
| N10 | C05 | C04 | C03 | 180.0° | 180.0° |
| N10 | C05 | C04 | N08 | 0.0° | 0.0° |
| C05 | N10 | C09 | N08 | 0.2° | 0.0° |
| C05 | N10 | C09 | O11 | 179.8° | 180.0° |
| C05 | N10 | C13 | H1 | 145.4° | 140.5° |
| C05 | N10 | C13 | H2 | 27.3° | 20.5° |
| C04 | C05 | N10 | C09 | 0.1° | 0.0° |
| C05 | C04 | C03 | N08 | 179.9° | 180.0° |
| C05 | C04 | N08 | C09 | 0.1° | 0.0° |
| C05 | C04 | N08 | C12 | 179.9° | 179.9° |
| C05 | C04 | C03 | H11 | 179.9° | 179.9° |
| N10 | C09 | N08 | C04 | 0.2° | 0.0° |
| N10 | C09 | N08 | O11 | 179.7° | 180.0° |
| N10 | C09 | N08 | C12 | 179.9° | 179.9° |
| C09 | N10 | C13 | H1 | 32.3° | 39.6° |
| C09 | N10 | C13 | H2 | 150.4° | 159.5° |
| C03 | C04 | N08 | C09 | 179.9° | 180.0° |
| C03 | C04 | N08 | C12 | 0.0° | 0.0° |
| C04 | C03 | C02 | H10 | 180.0° | 179.9° |
| C04 | N08 | C09 | C12 | 179.9° | 180.0° |
| C04 | N08 | C09 | O11 | 179.9° | 179.9° |
| N08 | C04 | C03 | H11 | 0.1° | 0.1° |
| C04 | N08 | C12 | H15 | 180.0° | 90.0° |
| C04 | N08 | C12 | H16 | 60.0° | 150.1° |
| C04 | N08 | C12 | H17 | 60.0° | 30.0° |
| C09 | N08 | C12 | H15 | 0.1° | 90.0° |
| C09 | N08 | C12 | H16 | 119.9° | 29.9° |
| C09 | N08 | C12 | H17 | 120.1° | 150.0° |
| O11 | C09 | N08 | C12 | 0.2° | 0.1° |
| N08 | C12 | H15 | H16 | 120.0° | 120.0° |
| N08 | C12 | H15 | H17 | 120.0° | 120.1° |
| N08 | C12 | H16 | H17 | 120.0° | 120.1° |
| H3 | C15 | C16 | H18 | 0.1° | 0.3° |
| H4 | C17 | C16 | H18 | 0.5° | 0.3° |
| H4 | C17 | C18 | H19 | 0.7° | 0.8° |
| H6 | C24 | C25 | H21 | 59.0° | 52.9° |
| H6 | C24 | C25 | H22 | 178.5° | 173.1° |
| H7 | C24 | C25 | H21 | 60.2° | 66.3° |
| H7 | C24 | C25 | H22 | 59.3° | 53.8° |
| H8 | C26 | C25 | H21 | 57.5° | 63.7° |
| H8 | C26 | C25 | H22 | 177.0° | 176.2° |
| H9 | C26 | C25 | H21 | 62.0° | 57.3° |
| H9 | C26 | C25 | H22 | 57.5° | 62.8° |
| H10 | C02 | C03 | H11 | 0.0° | 0.2° |
| H12 | C07 | H13 | H14 | 120.0° | 120.0° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
