FKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.24Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | O22 | sing | 1.35Å | 1.24Å | |
| C20 | C19 | sing | 1.47Å | 1.53Å | |
| C16 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| O10 | C9 | doub | 1.22Å | 1.24Å | |
| C14 | N13 | sing | 1.39Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.35Å | |
| C9 | N7 | sing | 1.35Å | 1.35Å | |
| C9 | C11 | sing | 1.47Å | 1.47Å | |
| N7 | C6 | sing | 1.38Å | 1.34Å | |
| N24 | C25 | sing | 1.47Å | 1.46Å | |
| N24 | C2 | sing | 1.40Å | 1.35Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C12 | O26 | doub | 1.22Å | 1.22Å | |
| C11 | C8 | doub | 1.38Å | 1.38Å | |
| C6 | C2 | doub | 1.40Å | 1.51Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.48Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C5 | sing | 1.42Å | 1.38Å | |
| C5 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | F23 | sing | 1.35Å | 1.32Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| N24 | H3 | sing | 0.97Å | 1.00Å | |
| C25 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| O22 | H12 | sing | 0.97Å | 0.95Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | O22 | 117.3° | 120.0° |
| O21 | C20 | C19 | 120.6° | 120.0° |
| C16 | C17 | C19 | 123.2° | 120.0° |
| C17 | C16 | C14 | 120.9° | 120.1° |
| C17 | C16 | H10 | 119.5° | 120.0° |
| C16 | C17 | H11 | 118.4° | 120.0° |
| C17 | C19 | C20 | 118.9° | 120.1° |
| C17 | C19 | C18 | 116.7° | 119.9° |
| C19 | C17 | H11 | 118.4° | 120.1° |
| O22 | C20 | C19 | 122.1° | 120.0° |
| C20 | O22 | H12 | 109.5° | 117.0° |
| C20 | C19 | C18 | 124.5° | 120.0° |
| C16 | C14 | N13 | 114.4° | 119.9° |
| C16 | C14 | C15 | 117.7° | 120.2° |
| C14 | C16 | H10 | 119.6° | 119.9° |
| C19 | C18 | C15 | 120.5° | 119.9° |
| C19 | C18 | H13 | 119.8° | 120.1° |
| O10 | C9 | N7 | 120.5° | 119.9° |
| O10 | C9 | C11 | 116.8° | 119.9° |
| N13 | C14 | C15 | 127.8° | 119.9° |
| C14 | N13 | C12 | 126.2° | 120.0° |
| C14 | N13 | H9 | 116.9° | 120.0° |
| C14 | C15 | C18 | 121.0° | 120.1° |
| C14 | C15 | H14 | 119.5° | 120.0° |
| C15 | C18 | H13 | 119.8° | 120.0° |
| C18 | C15 | H14 | 119.5° | 119.9° |
| N13 | C12 | C11 | 117.4° | 120.0° |
| N13 | C12 | O26 | 124.1° | 120.0° |
| C12 | N13 | H9 | 116.9° | 120.0° |
| N7 | C9 | C11 | 122.7° | 120.1° |
| C9 | N7 | C6 | 120.9° | 120.9° |
| C9 | N7 | H2 | 119.6° | 119.6° |
| C9 | C11 | C12 | 119.8° | 120.4° |
| C9 | C11 | C8 | 117.8° | 119.2° |
| N7 | C6 | C2 | 123.8° | 120.0° |
| N7 | C6 | C5 | 117.9° | 120.6° |
| C6 | N7 | H2 | 119.6° | 119.5° |
| C25 | N24 | C2 | 124.9° | 120.0° |
| C25 | N24 | H3 | 105.5° | 120.0° |
| N24 | C25 | H4 | 109.5° | 109.4° |
| N24 | C25 | H5 | 109.5° | 109.5° |
| N24 | C25 | H6 | 109.5° | 109.4° |
| N24 | C2 | C6 | 121.0° | 120.0° |
| N24 | C2 | C1 | 121.6° | 120.1° |
| C2 | N24 | H3 | 105.5° | 120.0° |
| C11 | C12 | O26 | 118.0° | 120.0° |
| C12 | C11 | C8 | 122.3° | 120.4° |
| C11 | C8 | C5 | 119.1° | 119.2° |
| C11 | C8 | H7 | 120.4° | 120.4° |
| C2 | C6 | C5 | 118.2° | 119.4° |
| C6 | C2 | C1 | 117.4° | 120.0° |
| C6 | C5 | C8 | 121.6° | 120.0° |
| C6 | C5 | C4 | 119.4° | 119.7° |
| C2 | C1 | C3 | 120.3° | 120.5° |
| C2 | C1 | H8 | 119.9° | 119.7° |
| C8 | C5 | C4 | 119.0° | 120.3° |
| C5 | C8 | H7 | 120.4° | 120.5° |
| C5 | C4 | C3 | 120.5° | 119.9° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C1 | C3 | C4 | 124.1° | 120.5° |
| C1 | C3 | F23 | 119.8° | 119.7° |
| C3 | C1 | H8 | 119.8° | 119.7° |
| C4 | C3 | F23 | 116.0° | 119.8° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| H4 | C25 | H5 | 109.4° | 109.5° |
| H4 | C25 | H6 | 109.5° | 109.5° |
| H5 | C25 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | C19 | C17 | 8.2° | 0.0° |
| O21 | C20 | O22 | C19 | 178.3° | 180.0° |
| O21 | C20 | C19 | C18 | 171.5° | 180.0° |
| O21 | C20 | O22 | H12 | 0.0° | 0.0° |
| C16 | C17 | C19 | H11 | 180.0° | 179.9° |
| C16 | C17 | C19 | C20 | 180.0° | 180.0° |
| C17 | C16 | C14 | H10 | 180.0° | 179.9° |
| C16 | C17 | C19 | C18 | 0.3° | 0.1° |
| C17 | C16 | C14 | N13 | 176.9° | 180.0° |
| C17 | C16 | C14 | C15 | 0.4° | 0.3° |
| C17 | C19 | C20 | O22 | 173.6° | 180.0° |
| C17 | C19 | C20 | C18 | 179.7° | 180.0° |
| C19 | C17 | C16 | C14 | 0.1° | 0.1° |
| C17 | C19 | C18 | C15 | 0.1° | 0.3° |
| C19 | C17 | C16 | H10 | 179.9° | 180.0° |
| C17 | C19 | C18 | H13 | 179.9° | 180.0° |
| O22 | C20 | C19 | C18 | 6.7° | 0.0° |
| C20 | C19 | C18 | C15 | 179.6° | 179.7° |
| C20 | C19 | C17 | H11 | 0.0° | 0.0° |
| C19 | C20 | O22 | H12 | 178.3° | 180.0° |
| C20 | C19 | C18 | H13 | 0.5° | 0.0° |
| C16 | C14 | N13 | C15 | 176.0° | 179.7° |
| C16 | C14 | C15 | C18 | 0.8° | 0.5° |
| C16 | C14 | N13 | C12 | 162.1° | 33.6° |
| C16 | C14 | N13 | H9 | 17.9° | 146.3° |
| C14 | C16 | C17 | H11 | 179.9° | 180.0° |
| C16 | C14 | C15 | H14 | 179.2° | 179.7° |
| C19 | C18 | C15 | C14 | 0.7° | 0.6° |
| C19 | C18 | C15 | H13 | 180.0° | 179.7° |
| C18 | C19 | C17 | H11 | 179.7° | 180.0° |
| C19 | C18 | C15 | H14 | 179.3° | 179.7° |
| O10 | C9 | N7 | C11 | 178.1° | 179.9° |
| O10 | C9 | N7 | C6 | 179.6° | 180.0° |
| O10 | C9 | C11 | C12 | 1.7° | 0.1° |
| O10 | C9 | C11 | C8 | 179.9° | 180.0° |
| O10 | C9 | N7 | H2 | 0.3° | 0.0° |
| N13 | C14 | C15 | C18 | 176.8° | 179.7° |
| C14 | N13 | C12 | H9 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 167.6° | 174.7° |
| C14 | N13 | C12 | O26 | 4.4° | 5.3° |
| N13 | C14 | C16 | H10 | 3.1° | 0.0° |
| N13 | C14 | C15 | H14 | 3.2° | 0.0° |
| C14 | C15 | C18 | H14 | 180.0° | 179.7° |
| C15 | C14 | N13 | C12 | 13.9° | 146.7° |
| C15 | C14 | N13 | H9 | 166.1° | 33.4° |
| C15 | C14 | C16 | H10 | 179.6° | 179.8° |
| C14 | C15 | C18 | H13 | 179.3° | 179.7° |
| N13 | C12 | C11 | C9 | 6.2° | 5.7° |
| N13 | C12 | C11 | O26 | 172.5° | 179.9° |
| N13 | C12 | C11 | C8 | 171.9° | 174.2° |
| C9 | N7 | C6 | H2 | 180.0° | 179.9° |
| N7 | C9 | C11 | C12 | 176.5° | 180.0° |
| N7 | C9 | C11 | C8 | 1.8° | 0.1° |
| C9 | N7 | C6 | C2 | 179.0° | 180.0° |
| C9 | N7 | C6 | C5 | 1.3° | 0.1° |
| C11 | C9 | N7 | C6 | 2.2° | 0.1° |
| C9 | C11 | C12 | C8 | 178.1° | 179.9° |
| C9 | C11 | C12 | O26 | 178.8° | 174.3° |
| C9 | C11 | C8 | C5 | 0.3° | 0.0° |
| C11 | C9 | N7 | H2 | 177.8° | 180.0° |
| C9 | C11 | C8 | H7 | 179.6° | 180.0° |
| N7 | C6 | C2 | N24 | 1.1° | 0.3° |
| N7 | C6 | C2 | C5 | 179.8° | 180.0° |
| N7 | C6 | C2 | C1 | 179.1° | 180.0° |
| N7 | C6 | C5 | C8 | 0.1° | 0.0° |
| N7 | C6 | C5 | C4 | 178.6° | 180.0° |
| C25 | N24 | C2 | H3 | 122.1° | 180.0° |
| C25 | N24 | C2 | C6 | 173.7° | 179.7° |
| C25 | N24 | C2 | C1 | 4.2° | 0.0° |
| N24 | C25 | H4 | H5 | 120.0° | 120.0° |
| N24 | C25 | H4 | H6 | 120.0° | 119.9° |
| N24 | C25 | H5 | H6 | 120.0° | 120.0° |
| N24 | C2 | C6 | C1 | 178.0° | 179.7° |
| N24 | C2 | C6 | C5 | 178.7° | 179.7° |
| N24 | C2 | C1 | C3 | 177.5° | 179.8° |
| C2 | N24 | C25 | H4 | 180.0° | 180.0° |
| C2 | N24 | C25 | H5 | 60.0° | 60.0° |
| C2 | N24 | C25 | H6 | 60.0° | 60.0° |
| N24 | C2 | C1 | H8 | 2.5° | 0.3° |
| C12 | C11 | C8 | C5 | 177.8° | 179.9° |
| C12 | C11 | C8 | H7 | 2.2° | 0.0° |
| C11 | C12 | N13 | H9 | 12.4° | 5.3° |
| O26 | C12 | C11 | C8 | 0.6° | 5.8° |
| O26 | C12 | N13 | H9 | 175.6° | 174.7° |
| C11 | C8 | C5 | C6 | 0.6° | 0.0° |
| C11 | C8 | C5 | H7 | 180.0° | 180.0° |
| C11 | C8 | C5 | C4 | 179.0° | 180.0° |
| C2 | C6 | C5 | C8 | 179.6° | 180.0° |
| C2 | C6 | C5 | C4 | 1.2° | 0.0° |
| C6 | C2 | C1 | C3 | 0.5° | 0.0° |
| C2 | C6 | N7 | H2 | 1.0° | 0.0° |
| C6 | C2 | N24 | H3 | 51.6° | 0.2° |
| C6 | C2 | C1 | H8 | 179.5° | 180.0° |
| C5 | C6 | C2 | C1 | 0.7° | 0.0° |
| C6 | C5 | C8 | C4 | 178.5° | 179.9° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | H1 | 179.5° | 179.9° |
| C5 | C6 | N7 | H2 | 178.8° | 180.0° |
| C6 | C5 | C8 | H7 | 179.5° | 180.0° |
| C2 | C1 | C3 | H8 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 1.3° | 0.0° |
| C2 | C1 | C3 | F23 | 180.0° | 180.0° |
| C1 | C2 | N24 | H3 | 126.3° | 180.0° |
| C8 | C5 | C4 | C3 | 179.0° | 179.9° |
| C8 | C5 | C4 | H1 | 1.1° | 0.0° |
| C5 | C4 | C3 | C1 | 0.8° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | F23 | 179.5° | 180.0° |
| C4 | C5 | C8 | H7 | 1.0° | 0.1° |
| C1 | C3 | C4 | F23 | 178.7° | 179.9° |
| C1 | C3 | C4 | H1 | 179.2° | 179.9° |
| C4 | C3 | C1 | H8 | 178.7° | 180.0° |
| F23 | C3 | C4 | H1 | 0.4° | 0.1° |
| F23 | C3 | C1 | H8 | 0.0° | 0.0° |
| H3 | N24 | C25 | H4 | 57.9° | 0.1° |
| H3 | N24 | C25 | H5 | 62.1° | 120.0° |
| H3 | N24 | C25 | H6 | 177.9° | 120.0° |
| H4 | C25 | H5 | H6 | 120.0° | 120.0° |
| H10 | C16 | C17 | H11 | 0.1° | 0.1° |
| H13 | C18 | C15 | H14 | 0.7° | 0.0° |
