9IF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | doub | 1.21Å | 1.25Å | |
| O2 | C13 | sing | 1.34Å | 1.25Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | N2 | sing | 1.46Å | 1.45Å | |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| O1 | C11 | doub | 1.22Å | 1.23Å | |
| C11 | C10 | sing | 1.47Å | 1.50Å | |
| C10 | N1 | doub | 1.34Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O6 | sing | 1.43Å | 1.43Å | |
| O4 | C9 | sing | 1.36Å | 1.35Å | |
| C9 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | doub | 1.42Å | 1.43Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | O7 | sing | 1.36Å | 1.39Å | |
| C7 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.39Å | |
| O7 | C17 | sing | 1.36Å | 1.39Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | O5 | sing | 1.36Å | 1.39Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | O2 | 125.7° | 120.0° |
| O3 | C13 | C12 | 117.2° | 120.0° |
| O2 | C13 | C12 | 117.1° | 120.0° |
| C13 | O2 | H18 | 109.5° | 117.0° |
| C13 | C12 | N2 | 113.9° | 109.5° |
| C13 | C12 | H16 | 108.4° | 109.4° |
| C13 | C12 | H17 | 108.4° | 109.4° |
| C12 | N2 | C11 | 122.2° | 120.0° |
| C12 | N2 | H14 | 118.9° | 120.0° |
| N2 | C12 | H16 | 108.3° | 109.5° |
| N2 | C12 | H17 | 108.3° | 109.5° |
| N2 | C11 | O1 | 124.1° | 120.0° |
| N2 | C11 | C10 | 114.9° | 120.0° |
| C11 | N2 | H14 | 118.9° | 120.0° |
| O1 | C11 | C10 | 120.9° | 120.0° |
| C11 | C10 | N1 | 117.0° | 119.3° |
| C11 | C10 | C9 | 121.8° | 119.4° |
| N1 | C10 | C9 | 121.1° | 121.3° |
| C10 | N1 | C2 | 120.4° | 122.6° |
| C10 | C9 | O4 | 121.5° | 120.7° |
| C10 | C9 | C8 | 119.5° | 118.6° |
| N1 | C2 | O6 | 119.5° | 119.9° |
| N1 | C2 | C3 | 123.1° | 120.3° |
| C23 | C24 | C25 | 120.6° | 120.0° |
| C24 | C23 | C22 | 119.6° | 120.2° |
| C24 | C23 | H6 | 120.2° | 120.0° |
| C23 | C24 | H7 | 119.7° | 120.0° |
| C24 | C25 | C20 | 118.9° | 120.0° |
| C25 | C24 | H7 | 119.7° | 120.0° |
| C24 | C25 | H8 | 120.5° | 120.0° |
| C23 | C22 | C21 | 120.7° | 120.0° |
| C23 | C22 | H5 | 119.7° | 120.0° |
| C22 | C23 | H6 | 120.2° | 119.9° |
| C1 | O6 | C2 | 117.5° | 117.0° |
| O6 | C1 | H9 | 109.5° | 109.5° |
| O6 | C1 | H10 | 109.5° | 109.5° |
| O6 | C1 | H11 | 109.5° | 109.5° |
| O4 | C9 | C8 | 119.0° | 120.7° |
| C9 | O4 | H20 | 109.5° | 114.0° |
| C9 | C8 | C3 | 118.2° | 118.3° |
| C9 | C8 | C7 | 122.8° | 121.9° |
| O6 | C2 | C3 | 117.4° | 119.8° |
| C2 | C3 | C8 | 117.7° | 118.9° |
| C2 | C3 | C4 | 123.3° | 121.7° |
| C25 | C20 | C21 | 121.3° | 119.9° |
| C25 | C20 | O7 | 118.9° | 120.0° |
| C20 | C25 | H8 | 120.5° | 120.0° |
| C22 | C21 | C20 | 118.9° | 119.9° |
| C22 | C21 | H4 | 120.6° | 120.0° |
| C21 | C22 | H5 | 119.7° | 120.0° |
| C3 | C8 | C7 | 119.0° | 119.8° |
| C8 | C3 | C4 | 118.9° | 119.4° |
| C8 | C7 | C6 | 121.0° | 119.7° |
| C8 | C7 | H15 | 119.5° | 120.2° |
| C3 | C4 | C5 | 119.8° | 119.4° |
| C3 | C4 | H12 | 120.1° | 120.2° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C18 | C19 | C14 | 119.6° | 120.1° |
| C19 | C18 | H2 | 120.2° | 120.0° |
| C18 | C19 | H3 | 120.2° | 120.0° |
| C18 | C17 | O7 | 120.8° | 120.0° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C17 | C18 | H2 | 120.1° | 120.0° |
| C21 | C20 | O7 | 119.8° | 120.1° |
| C20 | C21 | H4 | 120.6° | 120.1° |
| C20 | O7 | C17 | 120.5° | 118.0° |
| C7 | C6 | C5 | 119.7° | 120.9° |
| C7 | C6 | H13 | 120.2° | 119.5° |
| C6 | C7 | H15 | 119.5° | 120.1° |
| C4 | C5 | C6 | 121.6° | 120.8° |
| C4 | C5 | O5 | 124.9° | 119.6° |
| C5 | C4 | H12 | 120.1° | 120.3° |
| C19 | C14 | O5 | 123.0° | 120.0° |
| C19 | C14 | C15 | 120.7° | 119.9° |
| C14 | C19 | H3 | 120.2° | 120.0° |
| C6 | C5 | O5 | 113.5° | 119.6° |
| C5 | C6 | H13 | 120.2° | 119.6° |
| C5 | O5 | C14 | 125.1° | 118.0° |
| O7 | C17 | C16 | 118.4° | 120.0° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C17 | C16 | H1 | 120.2° | 120.0° |
| O5 | C14 | C15 | 116.3° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H19 | 120.1° | 120.0° |
| C15 | C16 | H1 | 120.2° | 120.0° |
| C16 | C15 | H19 | 120.1° | 120.0° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | O2 | C12 | 179.9° | 180.0° |
| O3 | C13 | C12 | N2 | 22.8° | 0.0° |
| O3 | C13 | C12 | H16 | 97.9° | 120.0° |
| O3 | C13 | C12 | H17 | 143.4° | 120.0° |
| O3 | C13 | O2 | H18 | 0.0° | 0.0° |
| O2 | C13 | C12 | N2 | 157.2° | 180.0° |
| O2 | C13 | C12 | H16 | 82.2° | 60.0° |
| O2 | C13 | C12 | H17 | 36.5° | 60.0° |
| C13 | C12 | N2 | H16 | 120.6° | 119.9° |
| C13 | C12 | N2 | H17 | 120.7° | 120.0° |
| C13 | C12 | N2 | C11 | 78.4° | 180.0° |
| C13 | C12 | N2 | H14 | 101.5° | 0.0° |
| C13 | C12 | H16 | H17 | 118.0° | 119.9° |
| C12 | C13 | O2 | H18 | 179.9° | 180.0° |
| C12 | N2 | C11 | H14 | 180.0° | 180.0° |
| C12 | N2 | C11 | O1 | 17.1° | 0.3° |
| C12 | N2 | C11 | C10 | 161.4° | 180.0° |
| N2 | C12 | H16 | H17 | 118.0° | 120.1° |
| N2 | C11 | O1 | C10 | 178.4° | 179.7° |
| N2 | C11 | C10 | N1 | 10.0° | 0.2° |
| N2 | C11 | C10 | C9 | 169.8° | 179.7° |
| C11 | N2 | C12 | H16 | 160.9° | 60.1° |
| C11 | N2 | C12 | H17 | 42.2° | 60.1° |
| O1 | C11 | C10 | N1 | 171.5° | 179.9° |
| O1 | C11 | C10 | C9 | 8.8° | 0.0° |
| O1 | C11 | N2 | H14 | 162.9° | 179.7° |
| C11 | C10 | N1 | C9 | 179.8° | 180.0° |
| C11 | C10 | N1 | C2 | 179.9° | 180.0° |
| C11 | C10 | C9 | O4 | 0.2° | 0.1° |
| C11 | C10 | C9 | C8 | 179.8° | 179.7° |
| C10 | C11 | N2 | H14 | 18.6° | 0.0° |
| N1 | C10 | C9 | O4 | 179.9° | 180.0° |
| N1 | C10 | C9 | C8 | 0.0° | 0.2° |
| C10 | N1 | C2 | O6 | 179.9° | 180.0° |
| C10 | N1 | C2 | C3 | 0.0° | 0.3° |
| C9 | C10 | N1 | C2 | 0.1° | 0.1° |
| C10 | C9 | O4 | C8 | 180.0° | 179.8° |
| C10 | C9 | C8 | C3 | 0.1° | 0.2° |
| C10 | C9 | C8 | C7 | 179.9° | 179.8° |
| C10 | C9 | O4 | H20 | 3.3° | 89.7° |
| N1 | C2 | O6 | C1 | 31.9° | 0.2° |
| N1 | C2 | O6 | C3 | 180.0° | 179.7° |
| N1 | C2 | C3 | C8 | 0.1° | 0.3° |
| N1 | C2 | C3 | C4 | 179.9° | 179.7° |
| C23 | C24 | C25 | H7 | 180.0° | 180.0° |
| C24 | C23 | C22 | H6 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.2° | 0.3° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H5 | 179.9° | 180.0° |
| C23 | C24 | C25 | H8 | 179.8° | 180.0° |
| C25 | C24 | C23 | C22 | 0.2° | 0.0° |
| C24 | C25 | C20 | H8 | 180.0° | 179.7° |
| C24 | C25 | C20 | C21 | 0.2° | 0.5° |
| C24 | C25 | C20 | O7 | 179.9° | 180.0° |
| C25 | C24 | C23 | H6 | 179.8° | 179.9° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.0° | 0.2° |
| C23 | C22 | C21 | H4 | 180.0° | 180.0° |
| C22 | C23 | C24 | H7 | 179.9° | 180.0° |
| C1 | O6 | C2 | C3 | 148.1° | 180.0° |
| O6 | C1 | H9 | H10 | 120.0° | 120.0° |
| O6 | C1 | H9 | H11 | 120.0° | 120.0° |
| O6 | C1 | H10 | H11 | 120.0° | 120.0° |
| O4 | C9 | C8 | C3 | 179.9° | 180.0° |
| O4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C8 | C3 | C2 | 0.1° | 0.0° |
| C9 | C8 | C3 | C7 | 179.9° | 180.0° |
| C9 | C8 | C3 | C4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C9 | C8 | C7 | H15 | 0.1° | 0.0° |
| C8 | C9 | O4 | H20 | 176.8° | 90.1° |
| O6 | C2 | C3 | C8 | 179.9° | 180.0° |
| O6 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | O6 | C1 | H9 | 180.0° | 60.0° |
| C2 | O6 | C1 | H10 | 60.0° | 59.9° |
| C2 | O6 | C1 | H11 | 60.0° | 180.0° |
| C2 | C3 | C8 | C4 | 179.8° | 180.0° |
| C2 | C3 | C8 | C7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 179.6° | 180.0° |
| C2 | C3 | C4 | H12 | 0.4° | 0.0° |
| C25 | C20 | C21 | C22 | 0.1° | 0.5° |
| C25 | C20 | C21 | O7 | 180.0° | 179.5° |
| C25 | C20 | O7 | C17 | 95.3° | 0.5° |
| C25 | C20 | C21 | H4 | 179.9° | 179.7° |
| C20 | C25 | C24 | H7 | 179.8° | 179.7° |
| C22 | C21 | C20 | H4 | 180.0° | 179.7° |
| C22 | C21 | C20 | O7 | 180.0° | 180.0° |
| C21 | C22 | C23 | H6 | 179.9° | 180.0° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C3 | C4 | C5 | 0.6° | 0.0° |
| C8 | C3 | C4 | H12 | 179.4° | 180.0° |
| C3 | C8 | C7 | H15 | 179.9° | 180.0° |
| C7 | C8 | C3 | C4 | 0.2° | 0.0° |
| C8 | C7 | C6 | H15 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.1° |
| C8 | C7 | C6 | H13 | 179.7° | 180.0° |
| C3 | C4 | C5 | H12 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | O5 | 179.8° | 180.0° |
| C19 | C18 | C17 | H2 | 180.0° | 180.0° |
| C18 | C19 | C14 | H3 | 180.0° | 180.0° |
| C19 | C18 | C17 | O7 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.3° |
| C18 | C19 | C14 | O5 | 179.8° | 180.0° |
| C18 | C19 | C14 | C15 | 1.0° | 0.2° |
| C18 | C17 | O7 | C20 | 30.6° | 90.6° |
| C17 | C18 | C19 | C14 | 0.5° | 0.1° |
| C18 | C17 | O7 | C16 | 179.6° | 179.7° |
| C18 | C17 | C16 | C15 | 0.2° | 0.3° |
| C18 | C17 | C16 | H1 | 179.7° | 179.7° |
| C17 | C18 | C19 | H3 | 179.5° | 180.0° |
| C21 | C20 | O7 | C17 | 84.8° | 180.0° |
| C20 | C21 | C22 | H5 | 180.0° | 179.8° |
| C21 | C20 | C25 | H8 | 179.9° | 179.8° |
| C20 | O7 | C17 | C16 | 149.9° | 89.7° |
| O7 | C20 | C21 | H4 | 0.0° | 0.2° |
| O7 | C20 | C25 | H8 | 0.1° | 0.3° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H13 | 180.0° | 180.0° |
| C7 | C6 | C5 | O5 | 179.8° | 180.0° |
| C4 | C5 | C6 | O5 | 179.1° | 180.0° |
| C4 | C5 | O5 | C14 | 27.6° | 90.4° |
| C4 | C5 | C6 | H13 | 179.3° | 180.0° |
| C19 | C14 | O5 | C5 | 28.7° | 179.0° |
| C19 | C14 | O5 | C15 | 178.9° | 179.7° |
| C19 | C14 | C15 | C16 | 0.8° | 0.3° |
| C14 | C19 | C18 | H2 | 179.5° | 180.0° |
| C19 | C14 | C15 | H19 | 179.2° | 179.7° |
| C6 | C5 | O5 | C14 | 153.4° | 89.6° |
| C6 | C5 | C4 | H12 | 179.1° | 180.0° |
| C5 | C6 | C7 | H15 | 179.7° | 180.0° |
| C5 | O5 | C14 | C15 | 152.4° | 0.7° |
| O5 | C5 | C4 | H12 | 0.2° | 0.0° |
| O5 | C5 | C6 | H13 | 0.2° | 0.0° |
| O7 | C17 | C16 | C15 | 179.8° | 180.0° |
| O7 | C17 | C16 | H1 | 0.2° | 0.0° |
| O7 | C17 | C18 | H2 | 0.3° | 0.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C16 | C17 | C18 | H2 | 179.9° | 179.7° |
| C17 | C16 | C15 | H19 | 179.8° | 180.0° |
| O5 | C14 | C15 | C16 | 179.8° | 180.0° |
| O5 | C14 | C19 | H3 | 0.2° | 0.0° |
| O5 | C14 | C15 | H19 | 0.2° | 0.0° |
| C14 | C15 | C16 | H19 | 180.0° | 180.0° |
| C14 | C15 | C16 | H1 | 179.8° | 180.0° |
| C15 | C14 | C19 | H3 | 179.0° | 179.7° |
| H1 | C16 | C15 | H19 | 0.2° | 0.0° |
| H2 | C18 | C19 | H3 | 0.5° | 0.0° |
| H4 | C21 | C22 | H5 | 0.0° | 0.0° |
| H5 | C22 | C23 | H6 | 0.1° | 0.0° |
| H6 | C23 | C24 | H7 | 0.1° | 0.0° |
| H7 | C24 | C25 | H8 | 0.2° | 0.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H13 | C6 | C7 | H15 | 0.3° | 0.0° |
| H14 | N2 | C12 | H16 | 19.1° | 120.0° |
| H14 | N2 | C12 | H17 | 137.8° | 119.9° |
