PFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | N7 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | C8 | doub | 1.31Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | doub | 1.37Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.43Å | 1.42Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O13 | C14 | sing | 1.36Å | 1.37Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.42Å | 1.38Å | Aromatic |
| C16 | N22 | sing | 1.34Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C25 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.36Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O20 | C19 | sing | 1.36Å | 1.37Å | |
| O20 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| N22 | C23 | doub | 1.31Å | 1.34Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | N24 | doub | 1.32Å | 1.35Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.9° |
| C2 | C1 | H1 | 120.0° | 119.5° |
| C1 | C2 | C3 | 120.4° | 121.1° |
| C1 | C2 | H2 | 119.8° | 119.5° |
| C6 | C1 | H1 | 120.0° | 119.6° |
| C1 | C6 | C5 | 120.7° | 119.6° |
| C1 | C6 | H6 | 119.6° | 120.2° |
| C3 | C2 | H2 | 119.8° | 119.4° |
| C2 | C3 | C4 | 119.7° | 119.7° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.2° |
| C3 | C4 | C5 | 120.3° | 119.1° |
| C3 | C4 | N7 | 119.8° | 121.0° |
| C5 | C4 | N7 | 119.9° | 119.8° |
| C4 | C5 | C6 | 118.9° | 119.6° |
| C4 | C5 | C10 | 120.4° | 119.0° |
| C4 | N7 | C8 | 121.5° | 121.3° |
| C6 | C5 | C10 | 120.7° | 121.4° |
| C5 | C6 | H6 | 119.7° | 120.2° |
| C5 | C10 | C9 | 118.0° | 118.2° |
| C5 | C10 | H10 | 121.0° | 120.9° |
| N7 | C8 | C9 | 120.1° | 121.7° |
| N7 | C8 | C11 | 119.3° | 119.1° |
| C9 | C8 | C11 | 120.5° | 119.1° |
| C8 | C9 | C10 | 120.1° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C8 | C11 | C12 | 115.3° | 109.5° |
| C8 | C11 | H11 | 107.6° | 109.5° |
| C8 | C11 | H11A | 107.6° | 109.5° |
| C10 | C9 | H9 | 119.9° | 120.1° |
| C9 | C10 | H10 | 121.0° | 120.9° |
| C12 | C11 | H11 | 107.6° | 109.4° |
| C12 | C11 | H11A | 107.6° | 109.5° |
| C11 | C12 | O13 | 105.6° | 109.5° |
| C11 | C12 | H12 | 110.8° | 109.4° |
| C11 | C12 | H12A | 110.8° | 109.4° |
| H11 | C11 | H11A | 111.3° | 109.5° |
| O13 | C12 | H12 | 110.8° | 109.4° |
| O13 | C12 | H12A | 110.8° | 109.5° |
| C12 | O13 | C14 | 123.8° | 117.0° |
| H12 | C12 | H12A | 108.1° | 109.5° |
| O13 | C14 | C19 | 120.0° | 119.6° |
| O13 | C14 | C15 | 120.1° | 119.5° |
| C19 | C14 | C15 | 119.9° | 120.9° |
| C14 | C19 | C18 | 120.1° | 120.8° |
| C14 | C19 | O20 | 119.2° | 119.6° |
| C14 | C15 | C16 | 120.6° | 119.6° |
| C14 | C15 | H15 | 119.7° | 120.2° |
| C16 | C15 | H15 | 119.7° | 120.2° |
| C15 | C16 | C17 | 119.6° | 119.4° |
| C15 | C16 | N22 | 119.6° | 121.9° |
| C17 | C16 | N22 | 120.8° | 118.7° |
| C16 | C17 | C18 | 120.8° | 119.7° |
| C16 | C17 | C25 | 118.0° | 118.2° |
| C16 | N22 | C23 | 120.2° | 120.2° |
| C18 | C17 | C25 | 121.2° | 122.0° |
| C17 | C18 | C19 | 119.1° | 119.5° |
| C17 | C18 | H18 | 120.5° | 120.2° |
| C17 | C25 | N24 | 118.7° | 118.4° |
| C17 | C25 | H25 | 120.7° | 120.8° |
| C19 | C18 | H18 | 120.4° | 120.3° |
| C18 | C19 | O20 | 120.8° | 119.6° |
| C19 | O20 | C21 | 122.1° | 117.0° |
| O20 | C21 | H21 | 109.5° | 109.5° |
| O20 | C21 | H21A | 109.4° | 109.5° |
| O20 | C21 | H21B | 109.4° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| N22 | C23 | N24 | 119.8° | 122.9° |
| N22 | C23 | H23 | 120.1° | 118.6° |
| N24 | C23 | H23 | 120.1° | 118.5° |
| C23 | N24 | C25 | 122.5° | 121.6° |
| N24 | C25 | H25 | 120.7° | 120.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.9° | 0.1° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C2 | C1 | C6 | C5 | 2.4° | 0.1° |
| C2 | C1 | C6 | H6 | 177.6° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.1° |
| C6 | C1 | C2 | H2 | 178.5° | 180.0° |
| C1 | C6 | C5 | C4 | 2.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C10 | 179.3° | 179.9° |
| H1 | C1 | C2 | C3 | 178.4° | 179.7° |
| H1 | C1 | C2 | H2 | 1.6° | 0.2° |
| H1 | C1 | C6 | C5 | 177.6° | 179.7° |
| H1 | C1 | C6 | H6 | 2.4° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.1° |
| C2 | C3 | C4 | N7 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.1° | 180.0° |
| H2 | C2 | C3 | H3 | 0.9° | 0.1° |
| C3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | C10 | 179.9° | 179.9° |
| C3 | C4 | N7 | C8 | 178.8° | 180.0° |
| H3 | C3 | C4 | C5 | 178.9° | 180.0° |
| H3 | C3 | C4 | N7 | 0.9° | 0.0° |
| C4 | C5 | C6 | C10 | 178.1° | 180.0° |
| C4 | C5 | C6 | H6 | 177.4° | 180.0° |
| C5 | C4 | N7 | C8 | 1.0° | 0.0° |
| C4 | C5 | C10 | C9 | 0.1° | 0.1° |
| C4 | C5 | C10 | H10 | 179.9° | 180.0° |
| N7 | C4 | C5 | C6 | 178.3° | 180.0° |
| N7 | C4 | C5 | C10 | 0.1° | 0.0° |
| C4 | N7 | C8 | C9 | 2.1° | 0.0° |
| C4 | N7 | C8 | C11 | 179.2° | 180.0° |
| C6 | C5 | C10 | C9 | 178.2° | 179.9° |
| C6 | C5 | C10 | H10 | 1.8° | 0.0° |
| C10 | C5 | C6 | H6 | 0.7° | 0.0° |
| C5 | C10 | C9 | C8 | 1.0° | 0.1° |
| C5 | C10 | C9 | H10 | 180.0° | 179.9° |
| C5 | C10 | C9 | H9 | 179.0° | 179.9° |
| N7 | C8 | C9 | C11 | 177.1° | 180.0° |
| N7 | C8 | C9 | C10 | 2.1° | 0.0° |
| N7 | C8 | C9 | H9 | 177.9° | 179.9° |
| N7 | C8 | C11 | C12 | 76.2° | 55.0° |
| N7 | C8 | C11 | H11 | 43.8° | 65.0° |
| N7 | C8 | C11 | H11A | 163.8° | 175.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | H10 | 179.0° | 180.0° |
| C9 | C8 | C11 | C12 | 106.7° | 125.0° |
| C9 | C8 | C11 | H11 | 133.3° | 115.0° |
| C9 | C8 | C11 | H11A | 13.3° | 5.0° |
| C11 | C8 | C9 | C10 | 179.2° | 180.0° |
| C11 | C8 | C9 | H9 | 0.8° | 0.1° |
| C8 | C11 | C12 | H11 | 120.0° | 120.0° |
| C8 | C11 | C12 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11A | 117.6° | 120.0° |
| C8 | C11 | C12 | O13 | 168.3° | 180.0° |
| C8 | C11 | C12 | H12 | 71.7° | 60.1° |
| C8 | C11 | C12 | H12A | 48.3° | 59.9° |
| H9 | C9 | C10 | H10 | 1.0° | 0.1° |
| C12 | C11 | H11 | H11A | 117.6° | 120.0° |
| C11 | C12 | O13 | H12 | 120.0° | 119.9° |
| C11 | C12 | O13 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12A | 121.6° | 120.0° |
| C11 | C12 | O13 | C14 | 145.8° | 180.0° |
| H11 | C11 | C12 | O13 | 48.3° | 60.0° |
| H11 | C11 | C12 | H12 | 168.3° | 179.9° |
| H11 | C11 | C12 | H12A | 71.7° | 60.1° |
| H11A | C11 | C12 | O13 | 71.6° | 60.0° |
| H11A | C11 | C12 | H12 | 48.3° | 60.0° |
| H11A | C11 | C12 | H12A | 168.3° | 180.0° |
| O13 | C12 | H12 | H12A | 121.6° | 120.1° |
| C12 | O13 | C14 | C19 | 158.3° | 180.0° |
| C12 | O13 | C14 | C15 | 24.2° | 0.3° |
| H12 | C12 | O13 | C14 | 25.8° | 60.1° |
| H12A | C12 | O13 | C14 | 94.2° | 60.0° |
| O13 | C14 | C19 | C15 | 177.6° | 179.7° |
| O13 | C14 | C15 | C16 | 179.0° | 180.0° |
| O13 | C14 | C15 | H15 | 1.0° | 0.1° |
| O13 | C14 | C19 | C18 | 179.0° | 179.7° |
| O13 | C14 | C19 | O20 | 2.3° | 0.1° |
| C19 | C14 | C15 | C16 | 1.5° | 0.3° |
| C19 | C14 | C15 | H15 | 178.5° | 179.8° |
| C14 | C19 | C18 | C17 | 0.3° | 0.5° |
| C14 | C19 | C18 | O20 | 178.7° | 179.8° |
| C14 | C19 | C18 | H18 | 179.7° | 179.7° |
| C14 | C19 | O20 | C21 | 168.6° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | N22 | 179.5° | 179.9° |
| C15 | C14 | C19 | C18 | 1.4° | 0.6° |
| C15 | C14 | C19 | O20 | 179.9° | 179.6° |
| C15 | C16 | C17 | N22 | 179.9° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | C25 | 179.1° | 180.0° |
| C15 | C16 | N22 | C23 | 179.0° | 180.0° |
| H15 | C15 | C16 | C17 | 179.6° | 179.9° |
| H15 | C15 | C16 | N22 | 0.5° | 0.0° |
| C16 | C17 | C18 | C25 | 178.3° | 180.0° |
| C16 | C17 | C18 | C19 | 0.8° | 0.2° |
| C16 | C17 | C18 | H18 | 179.2° | 180.0° |
| C17 | C16 | N22 | C23 | 1.1° | 0.0° |
| C16 | C17 | C25 | N24 | 0.8° | 0.0° |
| C16 | C17 | C25 | H25 | 179.2° | 180.0° |
| N22 | C16 | C17 | C18 | 179.3° | 180.0° |
| N22 | C16 | C17 | C25 | 1.0° | 0.0° |
| C16 | N22 | C23 | N24 | 1.1° | 0.0° |
| C16 | N22 | C23 | H23 | 178.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | O20 | 179.0° | 179.7° |
| C18 | C17 | C25 | N24 | 179.2° | 180.0° |
| C18 | C17 | C25 | H25 | 0.9° | 0.0° |
| C25 | C17 | C18 | C19 | 179.1° | 179.8° |
| C25 | C17 | C18 | H18 | 0.9° | 0.0° |
| C17 | C25 | N24 | C23 | 0.8° | 0.0° |
| C17 | C25 | N24 | H25 | 180.0° | 180.0° |
| C18 | C19 | O20 | C21 | 12.7° | 0.2° |
| H18 | C18 | C19 | O20 | 1.0° | 0.1° |
| C19 | O20 | C21 | H21 | 180.0° | 179.9° |
| C19 | O20 | C21 | H21A | 60.0° | 60.0° |
| C19 | O20 | C21 | H21B | 60.0° | 60.1° |
| O20 | C21 | H21 | H21A | 120.0° | 120.1° |
| O20 | C21 | H21 | H21B | 120.0° | 120.0° |
| O20 | C21 | H21A | H21B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
| N22 | C23 | N24 | H23 | 180.0° | 180.0° |
| N22 | C23 | N24 | C25 | 1.0° | 0.0° |
| C23 | N24 | C25 | H25 | 179.2° | 180.0° |
| H23 | C23 | N24 | C25 | 179.0° | 179.9° |
