A1E5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.51Å | 1.54Å | |
| C08 | N09 | sing | 1.46Å | 1.47Å | |
| C02 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| N09 | C16 | sing | 1.37Å | 1.36Å | Aromatic |
| N09 | N10 | sing | 1.28Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.40Å | Aromatic |
| C01 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| N10 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.47Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | F06 | sing | 1.35Å | 1.37Å | |
| C17 | C19 | sing | 1.47Å | 1.54Å | |
| C13 | C12 | doub | 1.37Å | 1.41Å | Aromatic |
| C19 | N20 | sing | 1.35Å | 1.47Å | |
| C19 | O18 | doub | 1.22Å | 1.19Å | |
| N20 | C24 | sing | 1.47Å | 1.47Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C26 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O23 | doub | 1.21Å | 1.19Å | |
| C22 | O21 | sing | 1.34Å | 1.41Å | |
| O21 | C27 | sing | 1.45Å | 1.41Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | N09 | 109.7° | 109.5° |
| C08 | C07 | C02 | 120.0° | 120.0° |
| C08 | C07 | C03 | 120.1° | 120.0° |
| C07 | C08 | H9 | 109.4° | 109.5° |
| C07 | C08 | H10 | 109.4° | 109.5° |
| C08 | N09 | C16 | 124.8° | 124.4° |
| C08 | N09 | N10 | 124.6° | 124.4° |
| N09 | C08 | H9 | 109.4° | 109.5° |
| N09 | C08 | H10 | 109.4° | 109.5° |
| C07 | C02 | C01 | 119.9° | 120.1° |
| C02 | C07 | C03 | 119.9° | 120.1° |
| C07 | C02 | H6 | 120.1° | 120.0° |
| C02 | C01 | C05 | 120.3° | 120.0° |
| C02 | C01 | H5 | 119.9° | 120.1° |
| C01 | C02 | H6 | 120.1° | 119.9° |
| C07 | C03 | C04 | 120.1° | 120.0° |
| C07 | C03 | H7 | 119.9° | 119.9° |
| C16 | N09 | N10 | 110.6° | 111.3° |
| N09 | C16 | C15 | 132.7° | 134.7° |
| N09 | C16 | C11 | 107.2° | 106.0° |
| N09 | N10 | C17 | 110.1° | 112.0° |
| C16 | C15 | C14 | 119.9° | 119.8° |
| C15 | C16 | C11 | 120.2° | 119.2° |
| C16 | C15 | H2 | 120.1° | 120.1° |
| C15 | C14 | C13 | 120.0° | 120.9° |
| C14 | C15 | H2 | 120.1° | 120.1° |
| C15 | C14 | H12 | 120.0° | 119.5° |
| C01 | C05 | C04 | 119.8° | 119.9° |
| C01 | C05 | F06 | 120.0° | 120.1° |
| C05 | C01 | H5 | 119.9° | 119.9° |
| C16 | C11 | C17 | 104.7° | 104.4° |
| C16 | C11 | C12 | 119.8° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.5° |
| C14 | C13 | H1 | 120.0° | 119.7° |
| C13 | C14 | H12 | 120.0° | 119.5° |
| N10 | C17 | C11 | 107.4° | 106.4° |
| N10 | C17 | C19 | 125.7° | 126.8° |
| C03 | C04 | C05 | 120.0° | 120.1° |
| C04 | C03 | H7 | 120.0° | 120.1° |
| C03 | C04 | H8 | 120.0° | 119.9° |
| C17 | C11 | C12 | 135.5° | 135.6° |
| C11 | C17 | C19 | 126.8° | 126.8° |
| C11 | C12 | C13 | 120.0° | 119.6° |
| C11 | C12 | H11 | 120.0° | 120.3° |
| C04 | C05 | F06 | 120.2° | 120.1° |
| C05 | C04 | H8 | 120.0° | 120.0° |
| C17 | C19 | N20 | 119.3° | 120.0° |
| C17 | C19 | O18 | 120.2° | 120.0° |
| C12 | C13 | H1 | 120.0° | 119.8° |
| C13 | C12 | H11 | 120.0° | 120.2° |
| N20 | C19 | O18 | 120.5° | 120.0° |
| C19 | N20 | C24 | 120.8° | 120.0° |
| C19 | N20 | H18 | 119.6° | 120.0° |
| N20 | C24 | C25 | 115.8° | 117.5° |
| N20 | C24 | C26 | 114.7° | 117.5° |
| N20 | C24 | C22 | 120.9° | 115.6° |
| C24 | N20 | H18 | 119.6° | 120.0° |
| C26 | C25 | C24 | 60.1° | 60.0° |
| C25 | C26 | C24 | 60.0° | 60.0° |
| C25 | C26 | H3 | 120.0° | 117.5° |
| C25 | C26 | H4 | 120.0° | 117.5° |
| C26 | C25 | H13 | 120.0° | 117.5° |
| C26 | C25 | H14 | 120.0° | 117.5° |
| C25 | C24 | C26 | 60.0° | 60.0° |
| C25 | C24 | C22 | 116.1° | 117.5° |
| C24 | C25 | H13 | 120.0° | 117.5° |
| C24 | C25 | H14 | 120.0° | 117.5° |
| C26 | C24 | C22 | 114.4° | 117.5° |
| C24 | C26 | H3 | 120.0° | 117.5° |
| C24 | C26 | H4 | 120.0° | 117.5° |
| C24 | C22 | O23 | 119.9° | 120.0° |
| C24 | C22 | O21 | 120.0° | 120.0° |
| O23 | C22 | O21 | 120.2° | 120.0° |
| C22 | O21 | C27 | 113.5° | 117.0° |
| O21 | C27 | H15 | 109.5° | 109.5° |
| O21 | C27 | H16 | 109.5° | 109.5° |
| O21 | C27 | H17 | 109.5° | 109.5° |
| H3 | C26 | H4 | 109.5° | 115.6° |
| H9 | C08 | H10 | 109.5° | 109.4° |
| H13 | C25 | H14 | 109.5° | 115.6° |
| H15 | C27 | H16 | 109.5° | 109.4° |
| H15 | C27 | H17 | 109.5° | 109.4° |
| H16 | C27 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | N09 | H9 | 120.1° | 120.0° |
| C07 | C08 | N09 | H10 | 120.1° | 120.0° |
| C08 | C07 | C02 | C03 | 179.9° | 179.9° |
| C08 | C07 | C02 | C01 | 179.9° | 180.0° |
| C07 | C08 | N09 | C16 | 85.2° | 90.0° |
| C07 | C08 | N09 | N10 | 95.1° | 90.0° |
| C08 | C07 | C03 | C04 | 180.0° | 179.7° |
| C08 | C07 | C02 | H6 | 0.1° | 0.0° |
| C08 | C07 | C03 | H7 | 0.0° | 0.2° |
| C07 | C08 | H9 | H10 | 119.9° | 120.0° |
| N09 | C08 | C07 | C02 | 122.1° | 90.0° |
| N09 | C08 | C07 | C03 | 57.9° | 90.0° |
| C08 | N09 | C16 | N10 | 179.7° | 180.0° |
| C08 | N09 | C16 | C15 | 0.2° | 0.1° |
| C08 | N09 | C16 | C11 | 179.9° | 179.7° |
| C08 | N09 | N10 | C17 | 179.7° | 179.7° |
| N09 | C08 | H9 | H10 | 119.8° | 120.0° |
| C07 | C02 | C01 | H6 | 180.0° | 180.0° |
| C07 | C02 | C01 | C05 | 0.2° | 0.0° |
| C02 | C07 | C03 | C04 | 0.1° | 0.2° |
| C07 | C02 | C01 | H5 | 179.8° | 179.7° |
| C02 | C07 | C03 | H7 | 179.9° | 179.7° |
| C02 | C07 | C08 | H9 | 2.0° | 150.0° |
| C02 | C07 | C08 | H10 | 117.9° | 30.0° |
| C01 | C02 | C07 | C03 | 0.2° | 0.0° |
| C02 | C01 | C05 | H5 | 180.0° | 179.7° |
| C02 | C01 | C05 | C04 | 0.1° | 0.3° |
| C02 | C01 | C05 | F06 | 179.9° | 179.7° |
| C07 | C03 | C04 | H7 | 180.0° | 179.5° |
| C07 | C03 | C04 | C05 | 0.0° | 0.5° |
| C03 | C07 | C02 | H6 | 179.8° | 179.9° |
| C07 | C03 | C04 | H8 | 180.0° | 179.5° |
| C03 | C07 | C08 | H9 | 177.9° | 30.0° |
| C03 | C07 | C08 | H10 | 62.2° | 150.0° |
| N09 | C16 | C15 | C11 | 180.0° | 179.6° |
| N09 | C16 | C15 | C14 | 179.9° | 179.9° |
| C16 | N09 | N10 | C17 | 0.1° | 0.3° |
| N09 | C16 | C11 | C17 | 0.2° | 0.1° |
| N09 | C16 | C11 | C12 | 179.9° | 179.6° |
| N09 | C16 | C15 | H2 | 0.0° | 0.3° |
| C16 | N09 | C08 | H9 | 34.9° | 30.0° |
| C16 | N09 | C08 | H10 | 154.8° | 150.0° |
| N10 | N09 | C16 | C15 | 179.9° | 180.0° |
| N10 | N09 | C16 | C11 | 0.1° | 0.3° |
| N09 | N10 | C17 | C11 | 0.2° | 0.2° |
| N09 | N10 | C17 | C19 | 179.3° | 179.6° |
| N10 | N09 | C08 | H9 | 144.8° | 150.0° |
| N10 | N09 | C08 | H10 | 25.0° | 30.0° |
| C16 | C15 | C14 | H2 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C16 | C11 | C17 | 179.8° | 179.9° |
| C15 | C16 | C11 | C12 | 0.1° | 0.6° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.3° |
| C15 | C14 | C13 | H12 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C01 | C05 | C04 | C03 | 0.0° | 0.5° |
| C01 | C05 | C04 | F06 | 180.0° | 180.0° |
| C05 | C01 | C02 | H6 | 179.8° | 180.0° |
| C01 | C05 | C04 | H8 | 180.0° | 179.5° |
| C16 | C11 | C17 | N10 | 0.3° | 0.1° |
| C16 | C11 | C17 | C12 | 179.9° | 179.4° |
| C16 | C11 | C17 | C19 | 179.4° | 179.4° |
| C16 | C11 | C12 | C13 | 0.1° | 0.6° |
| C11 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C11 | C12 | H11 | 179.9° | 179.4° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | H2 | 179.9° | 179.7° |
| C14 | C13 | C12 | H11 | 179.9° | 179.8° |
| N10 | C17 | C11 | C19 | 179.1° | 179.4° |
| N10 | C17 | C11 | C12 | 179.9° | 179.3° |
| N10 | C17 | C19 | N20 | 2.4° | 0.8° |
| N10 | C17 | C19 | O18 | 178.0° | 179.2° |
| C03 | C04 | C05 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | F06 | 180.0° | 179.5° |
| C17 | C11 | C12 | C13 | 179.7° | 179.9° |
| C11 | C17 | C19 | N20 | 176.6° | 179.9° |
| C11 | C17 | C19 | O18 | 3.1° | 0.0° |
| C17 | C11 | C12 | H11 | 0.3° | 0.1° |
| C12 | C11 | C17 | C19 | 0.8° | 0.0° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C04 | C05 | C01 | H5 | 179.9° | 180.0° |
| C05 | C04 | C03 | H7 | 180.0° | 180.0° |
| F06 | C05 | C01 | H5 | 0.1° | 0.0° |
| F06 | C05 | C04 | H8 | 0.0° | 0.5° |
| C17 | C19 | N20 | O18 | 179.7° | 179.9° |
| C17 | C19 | N20 | C24 | 179.6° | 175.0° |
| C17 | C19 | N20 | H18 | 0.4° | 4.9° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C19 | N20 | C24 | H18 | 180.0° | 179.9° |
| C19 | N20 | C24 | C25 | 93.2° | 148.8° |
| C19 | N20 | C24 | C26 | 160.2° | 80.2° |
| C19 | N20 | C24 | C22 | 56.0° | 65.5° |
| O18 | C19 | N20 | C24 | 0.1° | 5.1° |
| O18 | C19 | N20 | H18 | 179.9° | 175.0° |
| N20 | C24 | C26 | C25 | 106.7° | 107.5° |
| N20 | C24 | C25 | C22 | 150.7° | 145.0° |
| N20 | C24 | C26 | C22 | 146.1° | 145.0° |
| N20 | C24 | C22 | O23 | 149.8° | 170.7° |
| N20 | C24 | C22 | O21 | 30.6° | 9.3° |
| N20 | C24 | C26 | H3 | 143.9° | 0.0° |
| N20 | C24 | C26 | H4 | 2.8° | 145.0° |
| N20 | C24 | C25 | H13 | 4.5° | 145.0° |
| N20 | C24 | C25 | H14 | 145.6° | 0.0° |
| C26 | C25 | C24 | H13 | 109.5° | 107.5° |
| C26 | C25 | C24 | H14 | 109.5° | 107.5° |
| C25 | C26 | C24 | H3 | 109.5° | 107.5° |
| C25 | C26 | C24 | H4 | 109.4° | 107.5° |
| C26 | C25 | C24 | C22 | 104.4° | 107.5° |
| C25 | C26 | H3 | H4 | 144.8° | 145.8° |
| C26 | C25 | H13 | H14 | 144.7° | 145.7° |
| C25 | C24 | C22 | O23 | 0.8° | 43.6° |
| C25 | C24 | C22 | O21 | 179.6° | 136.4° |
| C24 | C25 | H13 | H14 | 144.7° | 145.7° |
| C25 | C24 | N20 | H18 | 86.8° | 31.3° |
| C26 | C24 | C22 | O23 | 66.3° | 25.1° |
| C26 | C24 | C22 | O21 | 113.3° | 155.0° |
| C24 | C26 | H3 | H4 | 144.8° | 145.6° |
| C26 | C24 | N20 | H18 | 19.7° | 99.9° |
| C24 | C22 | O23 | O21 | 179.6° | 180.0° |
| C24 | C22 | O21 | C27 | 85.6° | 180.0° |
| C22 | C24 | C26 | H3 | 2.3° | 145.0° |
| C22 | C24 | C26 | H4 | 143.4° | 0.0° |
| C22 | C24 | C25 | H13 | 146.1° | 0.0° |
| C22 | C24 | C25 | H14 | 5.1° | 145.1° |
| C22 | C24 | N20 | H18 | 124.0° | 114.4° |
| O23 | C22 | O21 | C27 | 94.1° | 0.0° |
| C22 | O21 | C27 | H15 | 180.0° | 180.0° |
| C22 | O21 | C27 | H16 | 60.0° | 60.0° |
| C22 | O21 | C27 | H17 | 60.0° | 60.0° |
| O21 | C27 | H15 | H16 | 120.0° | 120.1° |
| O21 | C27 | H15 | H17 | 120.0° | 120.0° |
| O21 | C27 | H16 | H17 | 120.0° | 120.1° |
| H1 | C13 | C12 | H11 | 0.1° | 0.0° |
| H1 | C13 | C14 | H12 | 0.0° | 0.3° |
| H2 | C15 | C14 | H12 | 0.1° | 0.3° |
| H3 | C26 | C25 | H13 | 141.1° | 145.0° |
| H3 | C26 | C25 | H14 | 0.1° | 0.0° |
| H4 | C26 | C25 | H13 | 0.0° | 0.0° |
| H4 | C26 | C25 | H14 | 141.0° | 145.0° |
| H5 | C01 | C02 | H6 | 0.2° | 0.4° |
| H7 | C03 | C04 | H8 | 0.0° | 0.0° |
| H15 | C27 | H16 | H17 | 120.0° | 119.9° |
