A1EE4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | O06 | sing | 1.43Å | 0.00Å | |
| F05 | C23 | sing | 1.40Å | 0.00Å | |
| O07 | C15 | doub | 1.22Å | 0.00Å | |
| C23 | F04 | sing | 1.40Å | 0.00Å | |
| C23 | C19 | sing | 1.51Å | 0.00Å | |
| O06 | N08 | sing | 1.42Å | 0.00Å | |
| C15 | N08 | sing | 1.35Å | 0.00Å | |
| C15 | C16 | sing | 1.47Å | 0.00Å | |
| C13 | C11 | sing | 1.53Å | 0.00Å | |
| N08 | C11 | sing | 1.46Å | 0.00Å | |
| C19 | C16 | sing | 1.41Å | 0.00Å | Aromatic |
| C19 | N10 | doub | 1.30Å | 0.00Å | Aromatic |
| C16 | C20 | doub | 1.38Å | 0.00Å | Aromatic |
| CL02 | C18 | sing | 1.74Å | 0.00Å | |
| C11 | C12 | sing | 1.53Å | 0.00Å | |
| N10 | N09 | sing | 1.40Å | 0.00Å | Aromatic |
| C20 | N09 | sing | 1.34Å | 0.00Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 0.00Å | |
| N09 | C26 | sing | 1.47Å | 0.00Å | |
| C18 | C14 | doub | 1.38Å | 0.00Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 0.00Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 0.00Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 0.00Å | Aromatic |
| C17 | CL01 | sing | 1.74Å | 0.00Å | |
| C17 | C21 | doub | 1.38Å | 0.00Å | Aromatic |
| C24 | C21 | sing | 1.38Å | 0.00Å | Aromatic |
| C24 | CL03 | sing | 1.74Å | 0.00Å | |
| C11 | H1 | sing | 1.09Å | 0.00Å | |
| C12 | H2 | sing | 1.09Å | 0.00Å | |
| C12 | H3 | sing | 1.09Å | 0.00Å | |
| C13 | H4 | sing | 1.09Å | 0.00Å | |
| C13 | H5 | sing | 1.09Å | 0.00Å | |
| C13 | H6 | sing | 1.09Å | 0.00Å | |
| C20 | H7 | sing | 1.08Å | 0.00Å | |
| C21 | H8 | sing | 1.08Å | 0.00Å | |
| C22 | H9 | sing | 1.08Å | 0.00Å | |
| C23 | H10 | sing | 1.09Å | 0.00Å | |
| C25 | H11 | sing | 1.09Å | 0.00Å | |
| C25 | H12 | sing | 1.09Å | 0.00Å | |
| C25 | H13 | sing | 1.09Å | 0.00Å | |
| C26 | H14 | sing | 1.09Å | 0.00Å | |
| C26 | H15 | sing | 1.09Å | 0.00Å | |
| C26 | H16 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | O06 | N08 | 90.0° | 114.0° |
| O06 | C25 | H11 | 90.0° | 109.5° |
| O06 | C25 | H12 | 90.0° | 109.5° |
| O06 | C25 | H13 | 90.0° | 109.4° |
| F05 | C23 | F04 | 90.0° | 109.5° |
| F05 | C23 | C19 | 90.0° | 109.4° |
| F05 | C23 | H10 | 90.0° | 109.4° |
| O07 | C15 | N08 | 90.0° | 120.0° |
| O07 | C15 | C16 | 90.0° | 120.0° |
| F04 | C23 | C19 | 90.0° | 109.5° |
| F04 | C23 | H10 | 90.0° | 109.5° |
| C23 | C19 | C16 | 90.0° | 126.0° |
| C23 | C19 | N10 | 90.0° | 125.9° |
| C19 | C23 | H10 | 90.0° | 109.5° |
| O06 | N08 | C15 | 90.0° | 120.0° |
| O06 | N08 | C11 | 90.0° | 120.0° |
| N08 | C15 | C16 | 90.0° | 120.0° |
| C15 | N08 | C11 | 90.0° | 120.0° |
| C15 | C16 | C19 | 90.0° | 126.4° |
| C15 | C16 | C20 | 90.0° | 126.4° |
| C13 | C11 | N08 | 90.0° | 109.5° |
| C13 | C11 | C12 | 90.0° | 109.5° |
| C13 | C11 | H1 | 90.0° | 109.4° |
| C11 | C13 | H4 | 90.0° | 109.5° |
| C11 | C13 | H5 | 90.0° | 109.4° |
| C11 | C13 | H6 | 90.0° | 109.4° |
| N08 | C11 | C12 | 90.0° | 109.5° |
| N08 | C11 | H1 | 90.0° | 109.5° |
| C16 | C19 | N10 | 90.0° | 108.0° |
| C19 | C16 | C20 | 90.0° | 107.1° |
| C19 | N10 | N09 | 90.0° | 108.9° |
| C16 | C20 | N09 | 90.0° | 107.5° |
| C16 | C20 | H7 | 90.0° | 126.3° |
| CL02 | C18 | C14 | 90.0° | 120.0° |
| CL02 | C18 | C22 | 90.0° | 120.0° |
| C11 | C12 | C14 | 90.0° | 109.5° |
| C12 | C11 | H1 | 90.0° | 109.5° |
| C11 | C12 | H2 | 90.0° | 109.5° |
| C11 | C12 | H3 | 90.0° | 109.5° |
| N10 | N09 | C20 | 90.0° | 108.5° |
| N10 | N09 | C26 | 90.0° | 125.8° |
| C20 | N09 | C26 | 90.0° | 125.8° |
| N09 | C20 | H7 | 90.0° | 126.3° |
| C12 | C14 | C18 | 90.0° | 120.0° |
| C12 | C14 | C17 | 90.0° | 120.0° |
| C14 | C12 | H2 | 90.0° | 109.5° |
| C14 | C12 | H3 | 90.0° | 109.5° |
| N09 | C26 | H14 | 90.0° | 109.5° |
| N09 | C26 | H15 | 90.0° | 109.5° |
| N09 | C26 | H16 | 90.0° | 109.5° |
| C14 | C18 | C22 | 90.0° | 120.0° |
| C18 | C14 | C17 | 90.0° | 120.0° |
| C18 | C22 | C24 | 90.0° | 120.0° |
| C18 | C22 | H9 | 90.0° | 120.0° |
| C14 | C17 | CL01 | 90.0° | 120.0° |
| C14 | C17 | C21 | 90.0° | 120.0° |
| C22 | C24 | C21 | 90.0° | 120.0° |
| C22 | C24 | CL03 | 90.0° | 120.0° |
| C24 | C22 | H9 | 90.0° | 120.0° |
| CL01 | C17 | C21 | 90.0° | 120.0° |
| C17 | C21 | C24 | 90.0° | 120.0° |
| C17 | C21 | H8 | 90.0° | 120.0° |
| C21 | C24 | CL03 | 90.0° | 120.0° |
| C24 | C21 | H8 | 90.0° | 120.0° |
| H2 | C12 | H3 | 90.0° | 109.4° |
| H4 | C13 | H5 | 90.0° | 109.5° |
| H4 | C13 | H6 | 90.0° | 109.5° |
| H5 | C13 | H6 | 90.0° | 109.6° |
| H11 | C25 | H12 | 90.0° | 109.5° |
| H11 | C25 | H13 | 90.0° | 109.4° |
| H12 | C25 | H13 | 90.0° | 109.5° |
| H14 | C26 | H15 | 90.0° | 109.4° |
| H14 | C26 | H16 | 90.0° | 109.5° |
| H15 | C26 | H16 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | O06 | N08 | C15 | 90.0° | 90.0° |
| C25 | O06 | N08 | C11 | 90.0° | 90.1° |
| O06 | C25 | H11 | H12 | 90.0° | 120.1° |
| O06 | C25 | H11 | H13 | 90.0° | 120.0° |
| O06 | C25 | H12 | H13 | 90.0° | 119.9° |
| F05 | C23 | F04 | C19 | 90.0° | 120.0° |
| F05 | C23 | F04 | H10 | 90.0° | 120.0° |
| F05 | C23 | C19 | H10 | 90.0° | 120.0° |
| F05 | C23 | C19 | C16 | 90.0° | 29.9° |
| F05 | C23 | C19 | N10 | 90.0° | 150.0° |
| O07 | C15 | N08 | O06 | 90.0° | 180.0° |
| O07 | C15 | N08 | C16 | 90.0° | 180.0° |
| O07 | C15 | N08 | C11 | 90.0° | 0.0° |
| O07 | C15 | C16 | C19 | 90.0° | 0.4° |
| O07 | C15 | C16 | C20 | 90.0° | 180.0° |
| F04 | C23 | C19 | H10 | 90.0° | 120.1° |
| F04 | C23 | C19 | C16 | 90.0° | 149.9° |
| F04 | C23 | C19 | N10 | 90.0° | 30.0° |
| C23 | C19 | C16 | C15 | 90.0° | 0.1° |
| C23 | C19 | C16 | N10 | 90.0° | 180.0° |
| C23 | C19 | C16 | C20 | 90.0° | 179.7° |
| C23 | C19 | N10 | N09 | 90.0° | 179.8° |
| O06 | N08 | C15 | C11 | 90.0° | 180.0° |
| O06 | N08 | C15 | C16 | 90.0° | 0.0° |
| O06 | N08 | C11 | C13 | 90.0° | 120.0° |
| O06 | N08 | C11 | C12 | 90.0° | 120.0° |
| O06 | N08 | C11 | H1 | 90.0° | 0.1° |
| N08 | O06 | C25 | H11 | 90.0° | 180.0° |
| N08 | O06 | C25 | H12 | 90.0° | 59.9° |
| N08 | O06 | C25 | H13 | 90.0° | 60.0° |
| C15 | N08 | C11 | C13 | 90.0° | 60.0° |
| N08 | C15 | C16 | C19 | 90.0° | 179.7° |
| N08 | C15 | C16 | C20 | 90.0° | 0.1° |
| C15 | N08 | C11 | C12 | 90.0° | 60.0° |
| C15 | N08 | C11 | H1 | 90.0° | 180.0° |
| C16 | C15 | N08 | C11 | 90.0° | 179.9° |
| C15 | C16 | C19 | C20 | 90.0° | 179.6° |
| C15 | C16 | C19 | N10 | 90.0° | 180.0° |
| C15 | C16 | C20 | N09 | 90.0° | 180.0° |
| C15 | C16 | C20 | H7 | 90.0° | 0.0° |
| C13 | C11 | N08 | C12 | 90.0° | 120.0° |
| C13 | C11 | N08 | H1 | 90.0° | 119.9° |
| C13 | C11 | C12 | H1 | 90.0° | 120.0° |
| C13 | C11 | C12 | C14 | 90.0° | 175.0° |
| C13 | C11 | C12 | H2 | 90.0° | 55.0° |
| C13 | C11 | C12 | H3 | 90.0° | 65.0° |
| C11 | C13 | H4 | H5 | 90.0° | 120.0° |
| C11 | C13 | H4 | H6 | 90.0° | 119.9° |
| C11 | C13 | H5 | H6 | 90.0° | 120.0° |
| N08 | C11 | C12 | H1 | 90.0° | 120.0° |
| N08 | C11 | C12 | C14 | 90.0° | 65.0° |
| N08 | C11 | C12 | H2 | 90.0° | 175.0° |
| N08 | C11 | C12 | H3 | 90.0° | 55.0° |
| N08 | C11 | C13 | H4 | 90.0° | 60.0° |
| N08 | C11 | C13 | H5 | 90.0° | 60.0° |
| N08 | C11 | C13 | H6 | 90.0° | 179.9° |
| C16 | C19 | N10 | N09 | 90.0° | 0.2° |
| C19 | C16 | C20 | N09 | 90.0° | 0.3° |
| C19 | C16 | C20 | H7 | 90.0° | 179.6° |
| C16 | C19 | C23 | H10 | 90.0° | 90.0° |
| N10 | C19 | C16 | C20 | 90.0° | 0.3° |
| C19 | N10 | N09 | C20 | 90.0° | 0.0° |
| C19 | N10 | N09 | C26 | 90.0° | 179.8° |
| N10 | C19 | C23 | H10 | 90.0° | 90.0° |
| C16 | C20 | N09 | N10 | 90.0° | 0.2° |
| C16 | C20 | N09 | H7 | 90.0° | 179.9° |
| C16 | C20 | N09 | C26 | 90.0° | 180.0° |
| CL02 | C18 | C14 | C12 | 90.0° | 0.1° |
| CL02 | C18 | C14 | C22 | 90.0° | 179.9° |
| CL02 | C18 | C14 | C17 | 90.0° | 179.7° |
| CL02 | C18 | C22 | C24 | 90.0° | 180.0° |
| CL02 | C18 | C22 | H9 | 90.0° | 0.0° |
| C11 | C12 | C14 | H2 | 90.0° | 120.0° |
| C11 | C12 | C14 | H3 | 90.0° | 120.1° |
| C11 | C12 | C14 | C18 | 90.0° | 90.3° |
| C11 | C12 | C14 | C17 | 90.0° | 90.0° |
| C11 | C12 | H2 | H3 | 90.0° | 120.0° |
| C12 | C11 | C13 | H4 | 90.0° | 180.0° |
| C12 | C11 | C13 | H5 | 90.0° | 60.0° |
| C12 | C11 | C13 | H6 | 90.0° | 60.0° |
| N10 | N09 | C20 | C26 | 90.0° | 179.8° |
| N10 | N09 | C20 | H7 | 90.0° | 179.7° |
| N10 | N09 | C26 | H14 | 90.0° | 90.2° |
| N10 | N09 | C26 | H15 | 90.0° | 29.8° |
| N10 | N09 | C26 | H16 | 90.0° | 149.8° |
| C20 | N09 | C26 | H14 | 90.0° | 90.0° |
| C20 | N09 | C26 | H15 | 90.0° | 150.0° |
| C20 | N09 | C26 | H16 | 90.0° | 30.0° |
| C12 | C14 | C18 | C17 | 90.0° | 179.7° |
| C12 | C14 | C18 | C22 | 90.0° | 180.0° |
| C12 | C14 | C17 | CL01 | 90.0° | 0.0° |
| C12 | C14 | C17 | C21 | 90.0° | 180.0° |
| C14 | C12 | C11 | H1 | 90.0° | 55.0° |
| C14 | C12 | H2 | H3 | 90.0° | 120.0° |
| C26 | N09 | C20 | H7 | 90.0° | 0.1° |
| N09 | C26 | H14 | H15 | 90.0° | 120.0° |
| N09 | C26 | H14 | H16 | 90.0° | 120.0° |
| N09 | C26 | H15 | H16 | 90.0° | 120.0° |
| C14 | C18 | C22 | C24 | 90.0° | 0.0° |
| C18 | C14 | C17 | CL01 | 90.0° | 179.7° |
| C18 | C14 | C17 | C21 | 90.0° | 0.3° |
| C18 | C14 | C12 | H2 | 90.0° | 149.7° |
| C18 | C14 | C12 | H3 | 90.0° | 29.8° |
| C14 | C18 | C22 | H9 | 90.0° | 180.0° |
| C22 | C18 | C14 | C17 | 90.0° | 0.3° |
| C18 | C22 | C24 | H9 | 90.0° | 180.0° |
| C18 | C22 | C24 | C21 | 90.0° | 0.3° |
| C18 | C22 | C24 | CL03 | 90.0° | 180.0° |
| C14 | C17 | CL01 | C21 | 90.0° | 180.0° |
| C14 | C17 | C21 | C24 | 90.0° | 0.0° |
| C17 | C14 | C12 | H2 | 90.0° | 30.0° |
| C17 | C14 | C12 | H3 | 90.0° | 150.0° |
| C14 | C17 | C21 | H8 | 90.0° | 180.0° |
| C22 | C24 | C21 | C17 | 90.0° | 0.3° |
| C22 | C24 | C21 | CL03 | 90.0° | 179.7° |
| C22 | C24 | C21 | H8 | 90.0° | 179.7° |
| CL01 | C17 | C21 | C24 | 90.0° | 180.0° |
| CL01 | C17 | C21 | H8 | 90.0° | 0.0° |
| C17 | C21 | C24 | H8 | 90.0° | 179.9° |
| C17 | C21 | C24 | CL03 | 90.0° | 180.0° |
| C21 | C24 | C22 | H9 | 90.0° | 179.7° |
| CL03 | C24 | C21 | H8 | 90.0° | 0.1° |
| CL03 | C24 | C22 | H9 | 90.0° | 0.0° |
| H1 | C11 | C12 | H2 | 90.0° | 65.0° |
| H1 | C11 | C12 | H3 | 90.0° | 175.1° |
| H1 | C11 | C13 | H4 | 90.0° | 60.0° |
| H1 | C11 | C13 | H5 | 90.0° | 180.0° |
| H1 | C11 | C13 | H6 | 90.0° | 60.0° |
| H4 | C13 | H5 | H6 | 90.0° | 120.0° |
| H11 | C25 | H12 | H13 | 90.0° | 120.0° |
| H14 | C26 | H15 | H16 | 90.0° | 120.0° |
