A1EHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C17 | C16 | doub | 1.36Å | 1.35Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.36Å | |
| N4 | C18 | doub | 1.34Å | 1.35Å | Aromatic |
| N4 | C19 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.42Å | 1.43Å | |
| C19 | C3 | sing | 1.47Å | 1.47Å | Aromatic |
| C19 | C12 | doub | 1.42Å | 1.47Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | N3 | doub | 1.34Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| C12 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.37Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.48Å | |
| F | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.2° | 117.0° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.4° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.4° |
| C16 | C17 | C18 | 119.4° | 119.8° |
| C17 | C16 | C15 | 121.0° | 120.9° |
| C16 | C17 | H9 | 120.3° | 120.1° |
| C17 | C16 | H15 | 119.5° | 119.6° |
| C17 | C18 | N4 | 120.7° | 120.8° |
| C17 | C18 | C13 | 119.5° | 119.3° |
| C18 | C17 | H9 | 120.3° | 120.1° |
| C16 | C15 | C14 | 121.5° | 121.0° |
| C16 | C15 | H8 | 119.2° | 119.5° |
| C15 | C16 | H15 | 119.5° | 119.5° |
| O1 | C2 | O2 | 119.3° | 120.0° |
| O1 | C2 | C3 | 119.9° | 120.0° |
| C18 | N4 | C19 | 120.3° | 119.6° |
| N4 | C18 | C13 | 119.7° | 119.9° |
| N4 | C19 | C3 | 134.6° | 133.3° |
| N4 | C19 | C12 | 119.6° | 120.7° |
| C18 | C13 | C14 | 119.0° | 119.3° |
| C18 | C13 | N3 | 120.7° | 120.0° |
| C15 | C14 | C13 | 119.5° | 119.7° |
| C14 | C15 | H8 | 119.2° | 119.5° |
| C15 | C14 | H14 | 120.2° | 120.1° |
| O2 | C2 | C3 | 120.7° | 119.9° |
| C2 | C3 | C19 | 127.1° | 126.9° |
| C2 | C3 | C4 | 127.5° | 126.9° |
| C3 | C19 | C12 | 105.7° | 106.0° |
| C19 | C3 | C4 | 105.4° | 106.3° |
| C19 | C12 | N3 | 119.6° | 119.9° |
| C19 | C12 | N2 | 107.6° | 107.7° |
| C14 | C13 | N3 | 120.2° | 120.8° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C13 | N3 | C12 | 119.9° | 120.0° |
| C3 | C4 | N2 | 111.2° | 109.5° |
| C3 | C4 | N1 | 124.5° | 125.3° |
| N3 | C12 | N2 | 132.8° | 132.4° |
| C12 | N2 | C4 | 110.0° | 110.6° |
| C12 | N2 | C5 | 123.4° | 124.6° |
| N2 | C4 | N1 | 124.2° | 125.3° |
| C4 | N2 | C5 | 126.5° | 124.7° |
| C4 | N1 | H1 | 109.5° | 120.0° |
| C4 | N1 | H2 | 109.5° | 120.0° |
| C11 | C10 | C9 | 121.1° | 120.0° |
| C10 | C11 | C6 | 119.9° | 120.0° |
| C11 | C10 | H7 | 119.5° | 120.0° |
| C10 | C11 | H13 | 120.0° | 120.0° |
| C10 | C9 | F | 118.8° | 120.0° |
| C10 | C9 | C8 | 119.9° | 120.0° |
| C9 | C10 | H7 | 119.5° | 120.0° |
| C11 | C6 | C5 | 120.9° | 120.0° |
| C11 | C6 | C7 | 119.6° | 120.1° |
| C6 | C11 | H13 | 120.1° | 120.0° |
| N2 | C5 | C6 | 117.6° | 109.5° |
| N2 | C5 | H3 | 107.4° | 109.4° |
| N2 | C5 | H4 | 107.4° | 109.5° |
| F | C9 | C8 | 121.3° | 120.0° |
| C9 | C8 | C7 | 119.0° | 119.9° |
| C9 | C8 | H6 | 120.5° | 120.0° |
| C5 | C6 | C7 | 119.5° | 120.0° |
| C6 | C5 | H3 | 107.4° | 109.4° |
| C6 | C5 | H4 | 107.4° | 109.5° |
| C6 | C7 | C8 | 120.5° | 120.1° |
| C6 | C7 | H5 | 119.8° | 120.0° |
| C8 | C7 | H5 | 119.7° | 120.0° |
| C7 | C8 | H6 | 120.5° | 120.1° |
| H1 | N1 | H2 | 109.5° | 119.9° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | O2 | 4.0° | 0.0° |
| C1 | O1 | C2 | C3 | 175.6° | 180.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | N4 | 178.9° | 180.0° |
| C16 | C17 | C18 | C13 | 0.9° | 0.0° |
| C17 | C16 | C15 | C14 | 0.5° | 0.0° |
| C17 | C16 | C15 | H8 | 179.5° | 180.0° |
| C18 | C17 | C16 | C15 | 1.2° | 0.0° |
| C17 | C18 | N4 | C13 | 179.8° | 180.0° |
| C17 | C18 | N4 | C19 | 179.5° | 180.0° |
| C17 | C18 | C13 | C14 | 0.1° | 0.0° |
| C17 | C18 | C13 | N3 | 179.8° | 180.0° |
| C18 | C17 | C16 | H15 | 178.8° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C17 | H9 | 178.8° | 179.9° |
| C16 | C15 | C14 | H14 | 179.4° | 179.9° |
| O1 | C2 | O2 | C3 | 179.6° | 179.9° |
| O1 | C2 | C3 | C19 | 2.7° | 90.0° |
| O1 | C2 | C3 | C4 | 178.5° | 90.0° |
| C2 | O1 | C1 | H10 | 180.0° | 180.0° |
| C2 | O1 | C1 | H11 | 60.0° | 60.0° |
| C2 | O1 | C1 | H12 | 60.0° | 60.0° |
| C18 | N4 | C19 | C3 | 178.5° | 180.0° |
| C18 | N4 | C19 | C12 | 0.2° | 0.0° |
| N4 | C18 | C13 | C14 | 179.9° | 180.0° |
| N4 | C18 | C13 | N3 | 0.4° | 0.1° |
| N4 | C18 | C17 | H9 | 1.1° | 0.1° |
| C19 | N4 | C18 | C13 | 0.3° | 0.1° |
| N4 | C19 | C3 | C2 | 0.2° | 0.0° |
| N4 | C19 | C3 | C12 | 178.8° | 180.0° |
| N4 | C19 | C3 | C4 | 178.8° | 180.0° |
| N4 | C19 | C12 | N3 | 0.7° | 0.0° |
| N4 | C19 | C12 | N2 | 179.7° | 180.0° |
| C18 | C13 | C14 | C15 | 0.8° | 0.0° |
| C18 | C13 | C14 | N3 | 179.7° | 179.9° |
| C18 | C13 | N3 | C12 | 1.3° | 0.1° |
| C13 | C18 | C17 | H9 | 179.1° | 179.9° |
| C18 | C13 | C14 | H14 | 179.2° | 179.9° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | N3 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 179.5° | 180.0° |
| O2 | C2 | C3 | C19 | 176.9° | 89.9° |
| O2 | C2 | C3 | C4 | 1.9° | 90.1° |
| C2 | C3 | C19 | C4 | 179.1° | 180.0° |
| C2 | C3 | C19 | C12 | 179.1° | 180.0° |
| C2 | C3 | C4 | N2 | 179.6° | 180.0° |
| C2 | C3 | C4 | N1 | 2.3° | 0.0° |
| C3 | C19 | C12 | N3 | 179.7° | 180.0° |
| C3 | C19 | C12 | N2 | 1.3° | 0.0° |
| C19 | C3 | C4 | N2 | 1.3° | 0.0° |
| C19 | C3 | C4 | N1 | 178.7° | 179.9° |
| C19 | C12 | N3 | C13 | 1.4° | 0.0° |
| C12 | C19 | C3 | C4 | 0.0° | 0.0° |
| C19 | C12 | N3 | N2 | 178.7° | 179.9° |
| C19 | C12 | N2 | C4 | 2.1° | 0.1° |
| C19 | C12 | N2 | C5 | 178.9° | 180.0° |
| C14 | C13 | N3 | C12 | 179.0° | 180.0° |
| C13 | C14 | C15 | H8 | 179.5° | 180.0° |
| C13 | N3 | C12 | N2 | 179.9° | 180.0° |
| N3 | C13 | C14 | H14 | 0.5° | 0.0° |
| C3 | C4 | N2 | C12 | 2.2° | 0.0° |
| C3 | C4 | N2 | N1 | 177.4° | 179.9° |
| C3 | C4 | N2 | C5 | 178.9° | 179.9° |
| C3 | C4 | N1 | H1 | 180.0° | 180.0° |
| C3 | C4 | N1 | H2 | 60.0° | 0.2° |
| N3 | C12 | N2 | C4 | 179.1° | 180.0° |
| N3 | C12 | N2 | C5 | 2.3° | 0.1° |
| C12 | N2 | C4 | C5 | 176.6° | 179.9° |
| C12 | N2 | C4 | N1 | 179.6° | 180.0° |
| C12 | N2 | C5 | C6 | 103.4° | 90.0° |
| C12 | N2 | C5 | H3 | 17.8° | 150.1° |
| C12 | N2 | C5 | H4 | 135.4° | 30.1° |
| C4 | N2 | C5 | C6 | 80.4° | 89.9° |
| N2 | C4 | N1 | H1 | 2.9° | 0.1° |
| N2 | C4 | N1 | H2 | 123.0° | 179.7° |
| C4 | N2 | C5 | H3 | 158.4° | 30.1° |
| C4 | N2 | C5 | H4 | 40.8° | 150.0° |
| N1 | C4 | N2 | C5 | 3.8° | 0.1° |
| C4 | N1 | H1 | H2 | 120.0° | 179.8° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C10 | C11 | C6 | H13 | 180.0° | 179.9° |
| C11 | C10 | C9 | F | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.4° |
| C10 | C11 | C6 | C5 | 179.4° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.2° |
| C9 | C10 | C11 | C6 | 0.4° | 0.1° |
| C10 | C9 | F | C8 | 179.9° | 179.6° |
| C10 | C9 | C8 | C7 | 1.0° | 0.3° |
| C10 | C9 | C8 | H6 | 178.9° | 179.7° |
| C9 | C10 | C11 | H13 | 179.6° | 180.0° |
| C11 | C6 | C5 | N2 | 3.5° | 90.2° |
| C11 | C6 | C5 | C7 | 179.3° | 179.8° |
| C11 | C6 | C7 | C8 | 0.7° | 0.3° |
| C11 | C6 | C5 | H3 | 117.7° | 29.7° |
| C11 | C6 | C5 | H4 | 124.7° | 149.7° |
| C11 | C6 | C7 | H5 | 179.3° | 179.8° |
| C6 | C11 | C10 | H7 | 179.6° | 180.0° |
| N2 | C5 | C6 | H3 | 121.2° | 120.0° |
| N2 | C5 | C6 | H4 | 121.2° | 120.1° |
| N2 | C5 | C6 | C7 | 177.2° | 90.0° |
| N2 | C5 | H3 | H4 | 116.3° | 120.0° |
| F | C9 | C8 | C7 | 179.1° | 179.9° |
| F | C9 | C8 | H6 | 0.9° | 0.1° |
| F | C9 | C10 | H7 | 0.1° | 0.1° |
| C9 | C8 | C7 | C6 | 1.3° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 178.7° | 180.0° |
| C8 | C9 | C10 | H7 | 179.8° | 179.7° |
| C5 | C6 | C7 | C8 | 178.6° | 179.9° |
| C6 | C5 | H3 | H4 | 116.3° | 120.0° |
| C5 | C6 | C7 | H5 | 1.4° | 0.0° |
| C5 | C6 | C11 | H13 | 0.6° | 0.1° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 61.6° | 150.0° |
| C7 | C6 | C5 | H4 | 56.0° | 30.0° |
| C6 | C7 | C8 | H6 | 178.7° | 180.0° |
| C7 | C6 | C11 | H13 | 179.9° | 179.7° |
| H5 | C7 | C8 | H6 | 1.3° | 0.0° |
| H7 | C10 | C11 | H13 | 0.4° | 0.1° |
| H8 | C15 | C14 | H14 | 0.5° | 0.0° |
| H8 | C15 | C16 | H15 | 0.5° | 0.0° |
| H9 | C17 | C16 | H15 | 1.2° | 0.1° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
