A1ELA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | O2 | sing | 1.43Å | 1.42Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| O2 | C14 | sing | 1.36Å | 1.36Å | |
| C12 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O3 | sing | 1.43Å | 1.42Å | |
| O3 | C16 | sing | 1.36Å | 1.35Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N1 | C8 | sing | 1.47Å | 1.45Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C19 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | I1 | sing | 2.09Å | 2.09Å | |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| N1 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | O2 | C14 | 118.2° | 117.0° |
| O2 | C15 | H8 | 109.5° | 109.5° |
| O2 | C15 | H9 | 109.5° | 109.5° |
| O2 | C15 | H10 | 109.5° | 109.5° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | H6 | 119.7° | 120.0° |
| C12 | C13 | H7 | 120.1° | 120.0° |
| C13 | C14 | O2 | 124.1° | 120.1° |
| C13 | C14 | C9 | 120.6° | 119.9° |
| C14 | C13 | H7 | 120.1° | 120.0° |
| O2 | C14 | C9 | 115.3° | 120.0° |
| C12 | C11 | C10 | 119.4° | 120.1° |
| C12 | C11 | H5 | 120.3° | 119.9° |
| C11 | C12 | H6 | 119.6° | 120.0° |
| C14 | C9 | C10 | 118.0° | 119.9° |
| C14 | C9 | C8 | 119.9° | 120.0° |
| C17 | O3 | C16 | 117.4° | 117.0° |
| O3 | C17 | H11 | 109.5° | 109.4° |
| O3 | C17 | H12 | 109.5° | 109.4° |
| O3 | C17 | H13 | 109.5° | 109.5° |
| O3 | C16 | C18 | 122.0° | 120.0° |
| O3 | C16 | C4 | 117.0° | 120.0° |
| C11 | C10 | C9 | 121.5° | 120.0° |
| C11 | C10 | H4 | 119.3° | 120.0° |
| C10 | C11 | H5 | 120.3° | 120.0° |
| C10 | C9 | C8 | 122.1° | 120.0° |
| C9 | C10 | H4 | 119.3° | 120.0° |
| C9 | C8 | N1 | 112.7° | 109.5° |
| C9 | C8 | H22 | 108.6° | 109.5° |
| C9 | C8 | H23 | 108.7° | 109.5° |
| C8 | N1 | C6 | 115.2° | 111.0° |
| N1 | C8 | H22 | 108.7° | 109.5° |
| N1 | C8 | H23 | 108.6° | 109.5° |
| C8 | N1 | H24 | 108.0° | 111.0° |
| N1 | C6 | C5 | 109.0° | 109.5° |
| N1 | C6 | C7 | 108.0° | 109.5° |
| N1 | C6 | H18 | 110.1° | 109.4° |
| C6 | N1 | H24 | 108.0° | 111.0° |
| C4 | C5 | C6 | 115.0° | 109.5° |
| C5 | C4 | C16 | 119.9° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.0° |
| C4 | C5 | H16 | 108.1° | 109.5° |
| C4 | C5 | H17 | 108.1° | 109.5° |
| C5 | C6 | C7 | 111.1° | 109.5° |
| C6 | C5 | H16 | 108.1° | 109.5° |
| C6 | C5 | H17 | 108.1° | 109.5° |
| C5 | C6 | H18 | 109.2° | 109.5° |
| C18 | C16 | C4 | 121.1° | 120.0° |
| C16 | C18 | C19 | 119.2° | 120.0° |
| C16 | C18 | H14 | 120.4° | 120.0° |
| C16 | C4 | C3 | 118.6° | 120.0° |
| C18 | C19 | C2 | 121.0° | 120.0° |
| C18 | C19 | I1 | 119.3° | 120.0° |
| C19 | C18 | H14 | 120.4° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H15 | 119.7° | 120.0° |
| C7 | C6 | H18 | 109.4° | 109.4° |
| C6 | C7 | H19 | 109.5° | 109.5° |
| C6 | C7 | H20 | 109.5° | 109.5° |
| C6 | C7 | H21 | 109.5° | 109.4° |
| C2 | C19 | I1 | 119.7° | 120.0° |
| C19 | C2 | C3 | 119.4° | 120.0° |
| C19 | C2 | O1 | 117.2° | 120.0° |
| C3 | C2 | O1 | 123.4° | 120.0° |
| C2 | C3 | H15 | 119.7° | 120.0° |
| C2 | O1 | C1 | 117.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.4° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.5° |
| H16 | C5 | H17 | 109.5° | 109.4° |
| H19 | C7 | H20 | 109.4° | 109.5° |
| H19 | C7 | H21 | 109.5° | 109.4° |
| H20 | C7 | H21 | 109.5° | 109.5° |
| H22 | C8 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | O2 | C14 | C13 | 5.6° | 0.0° |
| C15 | O2 | C14 | C9 | 174.5° | 179.8° |
| O2 | C15 | H8 | H9 | 120.0° | 120.0° |
| O2 | C15 | H8 | H10 | 120.0° | 120.0° |
| O2 | C15 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | O2 | 179.9° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 0.1° | 0.2° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | H5 | 179.5° | 179.9° |
| C13 | C14 | O2 | C9 | 179.9° | 179.8° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C9 | C10 | 0.5° | 0.5° |
| C13 | C14 | C9 | C8 | 179.7° | 179.9° |
| C14 | C13 | C12 | H6 | 179.6° | 180.0° |
| O2 | C14 | C9 | C10 | 179.5° | 179.7° |
| O2 | C14 | C9 | C8 | 0.4° | 0.2° |
| O2 | C14 | C13 | H7 | 0.1° | 0.0° |
| C14 | O2 | C15 | H8 | 180.0° | 60.0° |
| C14 | O2 | C15 | H9 | 60.0° | 60.0° |
| C14 | O2 | C15 | H10 | 60.0° | 180.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H4 | 179.9° | 180.0° |
| C11 | C12 | C13 | H7 | 179.6° | 180.0° |
| C14 | C9 | C10 | C11 | 0.4° | 0.6° |
| C14 | C9 | C10 | C8 | 179.1° | 179.4° |
| C14 | C9 | C8 | N1 | 63.8° | 80.0° |
| C14 | C9 | C10 | H4 | 179.6° | 179.7° |
| C9 | C14 | C13 | H7 | 179.9° | 179.8° |
| C14 | C9 | C8 | H22 | 175.7° | 160.0° |
| C14 | C9 | C8 | H23 | 56.7° | 40.0° |
| C17 | O3 | C16 | C18 | 1.5° | 0.1° |
| C17 | O3 | C16 | C4 | 178.8° | 179.7° |
| O3 | C17 | H11 | H12 | 120.0° | 119.9° |
| O3 | C17 | H11 | H13 | 120.0° | 120.0° |
| O3 | C17 | H12 | H13 | 120.0° | 120.0° |
| O3 | C16 | C4 | C5 | 0.9° | 0.3° |
| O3 | C16 | C18 | C4 | 179.7° | 179.6° |
| O3 | C16 | C18 | C19 | 179.8° | 179.7° |
| O3 | C16 | C4 | C3 | 179.3° | 179.7° |
| C16 | O3 | C17 | H11 | 180.0° | 180.0° |
| C16 | O3 | C17 | H12 | 60.0° | 60.1° |
| C16 | O3 | C17 | H13 | 60.0° | 60.0° |
| O3 | C16 | C18 | H14 | 0.2° | 0.4° |
| C11 | C10 | C9 | H4 | 180.0° | 179.7° |
| C11 | C10 | C9 | C8 | 179.6° | 180.0° |
| C10 | C11 | C12 | H6 | 179.5° | 180.0° |
| C10 | C9 | C8 | N1 | 115.3° | 100.6° |
| C9 | C10 | C11 | H5 | 179.9° | 179.8° |
| C10 | C9 | C8 | H22 | 5.2° | 19.5° |
| C10 | C9 | C8 | H23 | 124.2° | 139.5° |
| C9 | C8 | N1 | H22 | 120.5° | 120.0° |
| C9 | C8 | N1 | H23 | 120.5° | 120.0° |
| C9 | C8 | N1 | C6 | 93.9° | 180.0° |
| C8 | C9 | C10 | H4 | 0.4° | 0.3° |
| C9 | C8 | H22 | H23 | 118.6° | 120.0° |
| C9 | C8 | N1 | H24 | 145.3° | 56.1° |
| C8 | N1 | C6 | H24 | 120.8° | 124.0° |
| C8 | N1 | C6 | C5 | 132.7° | 154.8° |
| C8 | N1 | C6 | C7 | 11.8° | 85.2° |
| C8 | N1 | C6 | H18 | 107.6° | 34.8° |
| N1 | C8 | H22 | H23 | 118.5° | 120.0° |
| N1 | C6 | C5 | C4 | 164.1° | 65.5° |
| N1 | C6 | C5 | C7 | 118.9° | 120.1° |
| N1 | C6 | C5 | H18 | 120.3° | 120.0° |
| N1 | C6 | C7 | H18 | 119.8° | 119.9° |
| N1 | C6 | C5 | H16 | 43.3° | 174.5° |
| N1 | C6 | C5 | H17 | 75.1° | 54.5° |
| N1 | C6 | C7 | H19 | 180.0° | 59.9° |
| N1 | C6 | C7 | H20 | 60.0° | 180.0° |
| N1 | C6 | C7 | H21 | 60.0° | 60.0° |
| C6 | N1 | C8 | H22 | 26.6° | 60.0° |
| C6 | N1 | C8 | H23 | 145.6° | 60.0° |
| C4 | C5 | C6 | H16 | 120.8° | 120.0° |
| C4 | C5 | C6 | H17 | 120.8° | 120.0° |
| C5 | C4 | C16 | C18 | 179.4° | 179.9° |
| C5 | C4 | C16 | C3 | 178.4° | 180.0° |
| C4 | C5 | C6 | C7 | 45.1° | 174.4° |
| C5 | C4 | C3 | C2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H15 | 0.0° | 0.0° |
| C4 | C5 | H16 | H17 | 117.5° | 120.0° |
| C4 | C5 | C6 | H18 | 75.7° | 54.4° |
| C6 | C5 | C4 | C16 | 153.4° | 80.0° |
| C6 | C5 | C4 | C3 | 28.2° | 100.0° |
| C5 | C6 | C7 | H18 | 120.6° | 120.0° |
| C6 | C5 | H16 | H17 | 117.5° | 120.0° |
| C5 | C6 | C7 | H19 | 60.5° | 180.0° |
| C5 | C6 | C7 | H20 | 59.5° | 60.0° |
| C5 | C6 | C7 | H21 | 179.5° | 60.1° |
| C5 | C6 | N1 | H24 | 106.5° | 30.8° |
| C16 | C18 | C19 | H14 | 180.0° | 179.9° |
| C18 | C16 | C4 | C3 | 1.0° | 0.1° |
| C16 | C18 | C19 | C2 | 0.2° | 0.1° |
| C16 | C18 | C19 | I1 | 179.7° | 179.9° |
| C4 | C16 | C18 | C19 | 0.1° | 0.1° |
| C16 | C4 | C3 | C2 | 1.6° | 0.1° |
| C4 | C16 | C18 | H14 | 179.9° | 180.0° |
| C16 | C4 | C3 | H15 | 178.4° | 180.0° |
| C16 | C4 | C5 | H16 | 32.6° | 40.0° |
| C16 | C4 | C5 | H17 | 85.8° | 160.0° |
| C18 | C19 | C2 | I1 | 179.9° | 179.9° |
| C18 | C19 | C2 | C3 | 0.4° | 0.1° |
| C18 | C19 | C2 | O1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C19 | 1.3° | 0.1° |
| C4 | C3 | C2 | H15 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 179.3° | 180.0° |
| C3 | C4 | C5 | H16 | 149.0° | 139.9° |
| C3 | C4 | C5 | H17 | 92.6° | 20.0° |
| C7 | C6 | C5 | H16 | 75.7° | 54.4° |
| C7 | C6 | C5 | H17 | 165.9° | 65.6° |
| C6 | C7 | H19 | H20 | 120.0° | 120.1° |
| C6 | C7 | H19 | H21 | 120.0° | 119.9° |
| C6 | C7 | H20 | H21 | 120.0° | 120.0° |
| C7 | C6 | N1 | H24 | 132.7° | 150.9° |
| C19 | C2 | C3 | O1 | 179.4° | 179.9° |
| C19 | C2 | O1 | C1 | 176.5° | 179.9° |
| C2 | C19 | C18 | H14 | 179.8° | 180.0° |
| C19 | C2 | C3 | H15 | 178.7° | 180.0° |
| I1 | C19 | C2 | C3 | 179.7° | 179.9° |
| I1 | C19 | C2 | O1 | 0.2° | 0.1° |
| I1 | C19 | C18 | H14 | 0.3° | 0.0° |
| C3 | C2 | O1 | C1 | 3.0° | 0.1° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H15 | 0.8° | 0.1° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | C11 | H5 | 0.1° | 0.0° |
| H5 | C11 | C12 | H6 | 0.5° | 0.0° |
| H6 | C12 | C13 | H7 | 0.4° | 0.0° |
| H8 | C15 | H9 | H10 | 120.0° | 119.9° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H16 | C5 | C6 | H18 | 163.5° | 65.6° |
| H17 | C5 | C6 | H18 | 45.1° | 174.5° |
| H18 | C6 | C7 | H19 | 60.2° | 60.0° |
| H18 | C6 | C7 | H20 | 179.8° | 60.1° |
| H18 | C6 | C7 | H21 | 59.8° | 179.9° |
| H18 | C6 | N1 | H24 | 13.3° | 89.2° |
| H19 | C7 | H20 | H21 | 120.0° | 120.0° |
| H22 | C8 | N1 | H24 | 94.3° | 176.1° |
| H23 | C8 | N1 | H24 | 24.8° | 63.9° |
