A1ETH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C16 | doub | 1.21Å | 1.27Å | |
| C19 | C20 | doub | 1.38Å | 1.53Å | Aromatic |
| C19 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.54Å | Aromatic |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| C16 | C15 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C13 | doub | 1.38Å | 1.51Å | Aromatic |
| C21 | C12 | doub | 1.39Å | 1.52Å | Aromatic |
| CL03 | C02 | sing | 1.74Å | 1.76Å | |
| C13 | C12 | sing | 1.39Å | 1.52Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.45Å | |
| N11 | C22 | sing | 1.36Å | 1.33Å | Aromatic |
| N11 | N10 | sing | 1.29Å | 1.36Å | Aromatic |
| C02 | N04 | doub | 1.32Å | 1.49Å | Aromatic |
| C02 | N01 | sing | 1.32Å | 1.41Å | Aromatic |
| C22 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.47Å | Aromatic |
| N01 | C26 | doub | 1.33Å | 1.43Å | Aromatic |
| N10 | N09 | doub | 1.29Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.54Å | |
| C08 | N09 | sing | 1.34Å | 1.33Å | Aromatic |
| C05 | N06 | sing | 1.37Å | 1.30Å | Aromatic |
| C05 | C25 | doub | 1.40Å | 1.35Å | Aromatic |
| C26 | C25 | sing | 1.41Å | 1.52Å | Aromatic |
| C26 | N27 | sing | 1.38Å | 1.43Å | |
| C07 | N06 | sing | 1.47Å | 1.45Å | |
| C28 | N27 | sing | 1.46Å | 1.46Å | |
| N06 | C23 | sing | 1.36Å | 1.36Å | Aromatic |
| C25 | N24 | sing | 1.36Å | 1.33Å | Aromatic |
| C23 | N24 | doub | 1.30Å | 1.35Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C16 | O18 | 119.5° | 120.0° |
| O17 | C16 | C15 | 120.2° | 120.0° |
| C20 | C19 | C14 | 120.3° | 120.1° |
| C19 | C20 | C21 | 119.0° | 120.0° |
| C19 | C20 | H4 | 120.5° | 120.0° |
| C20 | C19 | H12 | 119.9° | 119.9° |
| C19 | C14 | C15 | 120.2° | 119.9° |
| C19 | C14 | C13 | 120.3° | 120.1° |
| C14 | C19 | H12 | 119.8° | 119.9° |
| C20 | C21 | C12 | 120.1° | 119.9° |
| C21 | C20 | H4 | 120.5° | 120.0° |
| C20 | C21 | H5 | 120.0° | 120.0° |
| O18 | C16 | C15 | 120.4° | 120.0° |
| C16 | O18 | H15 | 109.5° | 116.9° |
| C16 | C15 | C14 | 110.2° | 109.5° |
| C16 | C15 | H2 | 109.3° | 109.4° |
| C16 | C15 | H3 | 109.3° | 109.4° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C14 | C15 | H2 | 109.3° | 109.5° |
| C14 | C15 | H3 | 109.3° | 109.5° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C21 | C12 | C13 | 120.5° | 119.9° |
| C21 | C12 | N11 | 120.8° | 120.1° |
| C12 | C21 | H5 | 120.0° | 120.1° |
| CL03 | C02 | N04 | 119.1° | 118.8° |
| CL03 | C02 | N01 | 121.0° | 118.8° |
| C13 | C12 | N11 | 118.7° | 120.1° |
| C12 | C13 | H1 | 120.1° | 120.0° |
| C12 | N11 | C22 | 126.3° | 125.9° |
| C12 | N11 | N10 | 124.7° | 125.9° |
| C22 | N11 | N10 | 108.9° | 108.1° |
| N11 | C22 | C08 | 107.9° | 106.1° |
| N11 | C22 | H6 | 126.0° | 127.0° |
| N11 | N10 | N09 | 106.8° | 110.2° |
| N04 | C02 | N01 | 119.9° | 122.4° |
| C02 | N04 | C05 | 118.5° | 120.6° |
| C02 | N01 | C26 | 120.7° | 121.2° |
| C22 | C08 | C07 | 127.1° | 126.7° |
| C22 | C08 | N09 | 107.4° | 106.5° |
| C08 | C22 | H6 | 126.1° | 127.0° |
| N04 | C05 | N06 | 130.9° | 134.9° |
| N04 | C05 | C25 | 121.6° | 119.1° |
| N01 | C26 | C25 | 119.2° | 118.5° |
| N01 | C26 | N27 | 121.4° | 120.8° |
| N10 | N09 | C08 | 109.0° | 109.1° |
| C07 | C08 | N09 | 125.5° | 126.7° |
| C08 | C07 | N06 | 107.3° | 109.4° |
| C08 | C07 | H10 | 110.0° | 109.5° |
| C08 | C07 | H11 | 110.0° | 109.5° |
| N06 | C05 | C25 | 107.5° | 106.0° |
| C05 | N06 | C07 | 123.6° | 126.3° |
| C05 | N06 | C23 | 108.2° | 107.4° |
| C05 | C25 | C26 | 120.0° | 118.2° |
| C05 | C25 | N24 | 110.3° | 107.1° |
| C25 | C26 | N27 | 119.3° | 120.8° |
| C26 | C25 | N24 | 129.6° | 134.7° |
| C26 | N27 | C28 | 119.4° | 120.0° |
| C26 | N27 | H14 | 106.9° | 120.0° |
| C07 | N06 | C23 | 128.2° | 126.3° |
| N06 | C07 | H10 | 110.0° | 109.5° |
| N06 | C07 | H11 | 110.0° | 109.4° |
| N27 | C28 | H7 | 109.5° | 109.5° |
| N27 | C28 | H8 | 109.5° | 109.5° |
| N27 | C28 | H9 | 109.5° | 109.4° |
| C28 | N27 | H14 | 106.9° | 120.0° |
| N06 | C23 | N24 | 108.9° | 110.0° |
| N06 | C23 | H13 | 125.5° | 125.0° |
| C25 | N24 | C23 | 105.1° | 109.4° |
| N24 | C23 | H13 | 125.6° | 125.0° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H7 | C28 | H9 | 109.4° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C16 | O18 | C15 | 180.0° | 180.0° |
| O17 | C16 | C15 | C14 | 125.4° | 0.0° |
| O17 | C16 | C15 | H2 | 5.3° | 120.0° |
| O17 | C16 | C15 | H3 | 114.5° | 120.0° |
| O17 | C16 | O18 | H15 | 0.0° | 0.1° |
| C20 | C19 | C14 | H12 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 180.0° | 179.5° |
| C20 | C19 | C14 | C15 | 179.4° | 180.0° |
| C20 | C19 | C14 | C13 | 0.5° | 0.0° |
| C19 | C20 | C21 | C12 | 1.1° | 0.5° |
| C19 | C20 | C21 | H5 | 178.9° | 179.5° |
| C14 | C19 | C20 | C21 | 0.6° | 0.2° |
| C19 | C14 | C15 | C16 | 35.6° | 90.0° |
| C19 | C14 | C15 | C13 | 179.9° | 180.0° |
| C19 | C14 | C13 | C12 | 1.0° | 0.0° |
| C19 | C14 | C13 | H1 | 179.0° | 179.7° |
| C19 | C14 | C15 | H2 | 84.5° | 30.0° |
| C19 | C14 | C15 | H3 | 155.7° | 150.1° |
| C14 | C19 | C20 | H4 | 179.5° | 179.7° |
| C20 | C21 | C12 | H5 | 180.0° | 180.0° |
| C20 | C21 | C12 | C13 | 1.6° | 0.5° |
| C20 | C21 | C12 | N11 | 178.5° | 179.6° |
| C21 | C20 | C19 | H12 | 179.4° | 180.0° |
| O18 | C16 | C15 | C14 | 54.6° | 180.0° |
| O18 | C16 | C15 | H2 | 174.7° | 60.0° |
| O18 | C16 | C15 | H3 | 65.5° | 60.0° |
| C16 | C15 | C14 | H2 | 120.1° | 120.0° |
| C16 | C15 | C14 | H3 | 120.1° | 119.9° |
| C16 | C15 | C14 | C13 | 144.3° | 90.0° |
| C16 | C15 | H2 | H3 | 119.6° | 119.9° |
| C15 | C16 | O18 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 178.9° | 180.0° |
| C15 | C14 | C13 | H1 | 1.1° | 0.3° |
| C14 | C15 | H2 | H3 | 119.7° | 120.1° |
| C15 | C14 | C19 | H12 | 0.6° | 0.3° |
| C14 | C13 | C12 | C21 | 1.5° | 0.2° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | N11 | 178.5° | 179.8° |
| C13 | C14 | C15 | H2 | 95.6° | 150.0° |
| C13 | C14 | C15 | H3 | 24.2° | 29.9° |
| C13 | C14 | C19 | H12 | 179.5° | 179.7° |
| C21 | C12 | C13 | N11 | 177.0° | 180.0° |
| C21 | C12 | N11 | C22 | 29.0° | 0.0° |
| C21 | C12 | N11 | N10 | 154.0° | 179.5° |
| C21 | C12 | C13 | H1 | 178.4° | 180.0° |
| C12 | C21 | C20 | H4 | 178.9° | 180.0° |
| CL03 | C02 | N04 | N01 | 179.8° | 179.7° |
| CL03 | C02 | N04 | C05 | 180.0° | 180.0° |
| CL03 | C02 | N01 | C26 | 179.2° | 179.7° |
| C13 | C12 | N11 | C22 | 147.9° | 180.0° |
| C13 | C12 | N11 | N10 | 29.0° | 0.5° |
| C13 | C12 | C21 | H5 | 178.4° | 179.5° |
| C12 | N11 | C22 | N10 | 177.3° | 179.6° |
| C12 | N11 | C22 | C08 | 178.1° | 180.0° |
| C12 | N11 | N10 | N09 | 178.2° | 180.0° |
| N11 | C12 | C13 | H1 | 1.5° | 0.0° |
| N11 | C12 | C21 | H5 | 1.5° | 0.5° |
| C12 | N11 | C22 | H6 | 1.9° | 0.2° |
| N11 | C22 | C08 | H6 | 180.0° | 179.8° |
| C22 | N11 | N10 | N09 | 0.8° | 0.4° |
| N11 | C22 | C08 | C07 | 179.7° | 179.8° |
| N11 | C22 | C08 | N09 | 0.5° | 0.3° |
| N10 | N11 | C22 | C08 | 0.8° | 0.4° |
| N11 | N10 | N09 | C08 | 0.5° | 0.3° |
| N10 | N11 | C22 | H6 | 179.2° | 179.8° |
| N04 | C02 | N01 | C26 | 1.0° | 0.0° |
| C02 | N04 | C05 | N06 | 179.3° | 179.9° |
| C02 | N04 | C05 | C25 | 0.6° | 0.6° |
| N01 | C02 | N04 | C05 | 0.2° | 0.3° |
| C02 | N01 | C26 | C25 | 1.1° | 0.0° |
| C02 | N01 | C26 | N27 | 178.9° | 179.7° |
| C22 | C08 | N09 | N10 | 0.0° | 0.0° |
| C22 | C08 | C07 | N09 | 179.8° | 180.0° |
| C22 | C08 | C07 | N06 | 103.3° | 125.0° |
| C22 | C08 | C07 | H10 | 137.0° | 115.0° |
| C22 | C08 | C07 | H11 | 16.3° | 5.1° |
| N04 | C05 | N06 | C25 | 179.9° | 179.4° |
| N04 | C05 | C25 | C26 | 0.5° | 0.5° |
| N04 | C05 | N06 | C07 | 0.4° | 0.7° |
| N04 | C05 | N06 | C23 | 179.0° | 179.3° |
| N04 | C05 | C25 | N24 | 179.6° | 179.4° |
| N01 | C26 | C25 | C05 | 0.4° | 0.2° |
| N01 | C26 | C25 | N27 | 180.0° | 179.7° |
| N01 | C26 | N27 | C28 | 1.1° | 0.3° |
| N01 | C26 | C25 | N24 | 178.6° | 179.7° |
| N01 | C26 | N27 | H14 | 120.3° | 179.7° |
| N10 | N09 | C08 | C07 | 179.8° | 180.0° |
| C08 | C07 | N06 | C05 | 100.4° | 85.1° |
| C08 | C07 | N06 | H10 | 119.7° | 120.0° |
| C08 | C07 | N06 | H11 | 119.7° | 120.0° |
| C08 | C07 | N06 | C23 | 77.9° | 94.9° |
| C07 | C08 | C22 | H6 | 0.3° | 0.1° |
| C08 | C07 | H10 | H11 | 121.0° | 120.0° |
| N09 | C08 | C07 | N06 | 76.5° | 55.0° |
| N09 | C08 | C22 | H6 | 179.5° | 179.9° |
| N09 | C08 | C07 | H10 | 43.2° | 65.0° |
| N09 | C08 | C07 | H11 | 163.9° | 175.0° |
| N06 | C05 | C25 | C26 | 179.4° | 180.0° |
| C05 | N06 | C07 | C23 | 178.3° | 180.0° |
| N06 | C05 | C25 | N24 | 0.3° | 0.0° |
| C05 | N06 | C23 | N24 | 1.2° | 0.0° |
| C05 | N06 | C07 | H10 | 139.9° | 35.0° |
| C05 | N06 | C07 | H11 | 19.3° | 155.0° |
| C05 | N06 | C23 | H13 | 178.8° | 180.0° |
| C05 | C25 | C26 | N24 | 179.0° | 179.9° |
| C05 | C25 | C26 | N27 | 179.6° | 180.0° |
| C25 | C05 | N06 | C07 | 179.5° | 180.0° |
| C25 | C05 | N06 | C23 | 0.9° | 0.0° |
| C05 | C25 | N24 | C23 | 0.4° | 0.0° |
| C25 | C26 | N27 | C28 | 178.9° | 180.0° |
| C26 | C25 | N24 | C23 | 178.6° | 180.0° |
| C25 | C26 | N27 | H14 | 59.6° | 0.0° |
| C26 | N27 | C28 | H14 | 121.4° | 180.0° |
| N27 | C26 | C25 | N24 | 1.4° | 0.0° |
| C26 | N27 | C28 | H7 | 180.0° | 60.0° |
| C26 | N27 | C28 | H8 | 60.0° | 60.0° |
| C26 | N27 | C28 | H9 | 60.0° | 180.0° |
| C07 | N06 | C23 | N24 | 179.7° | 180.0° |
| N06 | C07 | H10 | H11 | 121.0° | 119.9° |
| C07 | N06 | C23 | H13 | 0.3° | 0.0° |
| N27 | C28 | H7 | H8 | 120.0° | 120.1° |
| N27 | C28 | H7 | H9 | 120.0° | 120.0° |
| N27 | C28 | H8 | H9 | 120.0° | 120.0° |
| N06 | C23 | N24 | C25 | 1.0° | 0.0° |
| N06 | C23 | N24 | H13 | 180.0° | 180.0° |
| C23 | N06 | C07 | H10 | 41.7° | 145.0° |
| C23 | N06 | C07 | H11 | 162.4° | 25.0° |
| C25 | N24 | C23 | H13 | 179.0° | 180.0° |
| H4 | C20 | C21 | H5 | 1.1° | 0.0° |
| H4 | C20 | C19 | H12 | 0.6° | 0.5° |
| H7 | C28 | H8 | H9 | 120.0° | 120.0° |
| H7 | C28 | N27 | H14 | 58.6° | 120.0° |
| H8 | C28 | N27 | H14 | 178.6° | 120.0° |
| H9 | C28 | N27 | H14 | 61.4° | 0.0° |
