YKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O5 | sing | 1.36Å | 1.42Å | |
| C1 | O1 | sing | 1.45Å | 1.44Å | |
| O3 | C3 | doub | 1.21Å | 1.22Å | |
| O1 | C2 | sing | 1.35Å | 1.34Å | |
| C3 | N2 | sing | 1.35Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| O5 | C13 | sing | 1.36Å | 1.39Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C4 | sing | 1.40Å | 1.41Å | |
| N2 | N1 | sing | 1.40Å | 1.39Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| C4 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.40Å | 1.43Å | |
| C7 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O4 | doub | 1.22Å | 1.24Å | |
| C8 | C9 | sing | 1.48Å | 1.49Å | |
| C8 | N3 | sing | 1.35Å | 1.35Å | |
| C9 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 119.9° | 120.1° |
| C17 | C16 | C15 | 120.7° | 120.1° |
| C17 | C16 | H13 | 119.7° | 120.0° |
| C16 | C17 | H14 | 120.1° | 119.9° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | H14 | 120.1° | 120.0° |
| C17 | C18 | H15 | 119.8° | 120.0° |
| C16 | C15 | C14 | 119.3° | 119.9° |
| C16 | C15 | H12 | 120.3° | 120.0° |
| C15 | C16 | H13 | 119.7° | 120.0° |
| C18 | C19 | C14 | 119.1° | 120.0° |
| C19 | C18 | H15 | 119.8° | 120.0° |
| C18 | C19 | H16 | 120.5° | 120.0° |
| C15 | C14 | C19 | 120.4° | 119.9° |
| C15 | C14 | O5 | 118.5° | 120.1° |
| C14 | C15 | H12 | 120.4° | 120.1° |
| C19 | C14 | O5 | 120.8° | 120.1° |
| C14 | C19 | H16 | 120.5° | 120.0° |
| C14 | O5 | C13 | 115.5° | 118.0° |
| C1 | O1 | C2 | 116.1° | 117.0° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O3 | C3 | N2 | 127.9° | 120.0° |
| O3 | C3 | H5 | 116.1° | 120.0° |
| O1 | C2 | O2 | 125.1° | 120.0° |
| O1 | C2 | N1 | 109.1° | 120.0° |
| C3 | N2 | C4 | 123.5° | 120.0° |
| C3 | N2 | N1 | 118.4° | 120.0° |
| N2 | C3 | H5 | 116.1° | 120.0° |
| C6 | C5 | C4 | 119.1° | 120.0° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H6 | 120.4° | 120.0° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C5 | C4 | N2 | 120.9° | 120.0° |
| C5 | C4 | C23 | 120.1° | 120.0° |
| C4 | C5 | H6 | 120.4° | 120.0° |
| O5 | C13 | C20 | 117.3° | 120.0° |
| O5 | C13 | C12 | 121.6° | 120.0° |
| C6 | C7 | N3 | 119.8° | 120.0° |
| C6 | C7 | C21 | 120.7° | 120.0° |
| C7 | C6 | H7 | 119.9° | 120.0° |
| C4 | N2 | N1 | 117.7° | 120.0° |
| N2 | C4 | C23 | 118.6° | 120.0° |
| N2 | N1 | C2 | 118.4° | 120.0° |
| N2 | N1 | H4 | 120.8° | 120.0° |
| O2 | C2 | N1 | 125.8° | 120.0° |
| C2 | N1 | H4 | 120.8° | 120.0° |
| C4 | C23 | C21 | 121.1° | 120.0° |
| C4 | C23 | H21 | 119.4° | 120.0° |
| C13 | C20 | C9 | 120.2° | 119.8° |
| C20 | C13 | C12 | 120.8° | 120.0° |
| C13 | C20 | H17 | 119.9° | 120.1° |
| C20 | C9 | C8 | 116.4° | 120.1° |
| C20 | C9 | C10 | 119.1° | 119.7° |
| C9 | C20 | H17 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.0° | 120.2° |
| C13 | C12 | H11 | 120.5° | 119.9° |
| N3 | C7 | C21 | 119.4° | 120.0° |
| C7 | N3 | C8 | 127.8° | 119.9° |
| C7 | N3 | H8 | 116.1° | 120.0° |
| C7 | C21 | C23 | 118.4° | 120.0° |
| C7 | C21 | C22 | 121.7° | 119.9° |
| O4 | C8 | C9 | 118.8° | 120.0° |
| O4 | C8 | N3 | 122.5° | 120.0° |
| C9 | C8 | N3 | 115.4° | 120.0° |
| C8 | C9 | C10 | 124.5° | 120.1° |
| C8 | N3 | H8 | 116.1° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H9 | 120.0° | 120.0° |
| C23 | C21 | C22 | 119.9° | 120.0° |
| C21 | C23 | H21 | 119.5° | 120.0° |
| C12 | C11 | C10 | 120.6° | 120.3° |
| C12 | C11 | H10 | 119.7° | 119.9° |
| C11 | C12 | H11 | 120.5° | 119.9° |
| C21 | C22 | H19 | 109.5° | 109.5° |
| C21 | C22 | H20 | 109.5° | 109.5° |
| C21 | C22 | H18 | 109.4° | 109.5° |
| C11 | C10 | H9 | 120.0° | 120.1° |
| C10 | C11 | H10 | 119.7° | 119.9° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H19 | C22 | H18 | 109.5° | 109.4° |
| H20 | C22 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H14 | 180.0° | 179.9° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.3° |
| C17 | C16 | C15 | C14 | 4.1° | 0.1° |
| C17 | C16 | C15 | H12 | 176.0° | 180.0° |
| C16 | C17 | C18 | H15 | 179.2° | 179.9° |
| C18 | C17 | C16 | C15 | 1.3° | 0.1° |
| C17 | C18 | C19 | H15 | 180.0° | 179.8° |
| C17 | C18 | C19 | C14 | 3.0° | 0.5° |
| C18 | C17 | C16 | H13 | 178.7° | 180.0° |
| C17 | C18 | C19 | H16 | 177.0° | 180.0° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 6.3° | 0.3° |
| C16 | C15 | C14 | O5 | 179.1° | 180.0° |
| C15 | C16 | C17 | H14 | 178.7° | 180.0° |
| C18 | C19 | C14 | C15 | 5.8° | 0.5° |
| C18 | C19 | C14 | H16 | 180.0° | 179.5° |
| C18 | C19 | C14 | O5 | 178.4° | 179.8° |
| C19 | C18 | C17 | H14 | 179.3° | 179.8° |
| C15 | C14 | C19 | O5 | 172.7° | 179.7° |
| C15 | C14 | O5 | C13 | 162.4° | 174.7° |
| C14 | C15 | C16 | H13 | 175.9° | 180.0° |
| C15 | C14 | C19 | H16 | 174.2° | 180.0° |
| C19 | C14 | O5 | C13 | 24.9° | 5.1° |
| C19 | C14 | C15 | H12 | 173.7° | 179.8° |
| C14 | C19 | C18 | H15 | 177.0° | 179.7° |
| C14 | O5 | C13 | C20 | 53.7° | 73.5° |
| C14 | O5 | C13 | C12 | 132.6° | 106.5° |
| O5 | C14 | C15 | H12 | 0.9° | 0.0° |
| O5 | C14 | C19 | H16 | 1.6° | 0.3° |
| C1 | O1 | C2 | O2 | 0.6° | 0.0° |
| C1 | O1 | C2 | N1 | 178.5° | 179.9° |
| O1 | C1 | H3 | H2 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O3 | C3 | N2 | H5 | 180.0° | 180.0° |
| O3 | C3 | N2 | C4 | 6.5° | 4.8° |
| O3 | C3 | N2 | N1 | 178.8° | 175.2° |
| O1 | C2 | N1 | N2 | 7.3° | 0.1° |
| O1 | C2 | O2 | N1 | 179.0° | 179.9° |
| C2 | O1 | C1 | H3 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 60.0° |
| O1 | C2 | N1 | H4 | 172.7° | 180.0° |
| C3 | N2 | C4 | C5 | 26.6° | 49.5° |
| C3 | N2 | C4 | N1 | 172.3° | 180.0° |
| C3 | N2 | N1 | C2 | 115.7° | 74.9° |
| C3 | N2 | C4 | C23 | 146.5° | 130.6° |
| C3 | N2 | N1 | H4 | 64.4° | 105.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H7 | 180.0° | 179.8° |
| C6 | C5 | C4 | N2 | 177.9° | 180.0° |
| C6 | C5 | C4 | C23 | 5.0° | 0.1° |
| C5 | C6 | C7 | N3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C21 | 3.0° | 0.4° |
| C4 | C5 | C6 | C7 | 0.3° | 0.2° |
| C5 | C4 | N2 | C23 | 173.0° | 180.0° |
| C5 | C4 | N2 | N1 | 161.2° | 130.5° |
| C5 | C4 | C23 | C21 | 6.5° | 0.1° |
| C5 | C4 | C23 | H21 | 173.5° | 179.9° |
| C4 | C5 | C6 | H7 | 179.6° | 180.0° |
| O5 | C13 | C20 | C12 | 173.8° | 180.0° |
| O5 | C13 | C20 | C9 | 179.1° | 179.8° |
| O5 | C13 | C12 | C11 | 179.0° | 180.0° |
| O5 | C13 | C12 | H11 | 0.9° | 0.1° |
| O5 | C13 | C20 | H17 | 1.0° | 0.0° |
| C6 | C7 | N3 | C21 | 177.0° | 179.6° |
| C6 | C7 | N3 | C8 | 27.8° | 30.0° |
| C6 | C7 | C21 | C23 | 1.6° | 0.4° |
| C6 | C7 | C21 | C22 | 178.3° | 179.8° |
| C7 | C6 | C5 | H6 | 179.7° | 180.0° |
| C6 | C7 | N3 | H8 | 152.2° | 149.9° |
| C4 | N2 | N1 | C2 | 71.6° | 105.0° |
| N2 | C4 | C23 | C21 | 179.6° | 180.0° |
| N2 | C4 | C23 | H21 | 0.4° | 0.0° |
| C4 | N2 | C3 | H5 | 173.5° | 175.2° |
| N2 | C4 | C5 | H6 | 2.1° | 0.2° |
| C4 | N2 | N1 | H4 | 108.3° | 75.0° |
| N2 | N1 | C2 | O2 | 171.8° | 180.0° |
| N2 | N1 | C2 | H4 | 180.0° | 179.9° |
| N1 | N2 | C4 | C23 | 25.8° | 49.5° |
| N1 | N2 | C3 | H5 | 1.3° | 4.8° |
| O2 | C2 | N1 | H4 | 8.2° | 0.1° |
| C4 | C23 | C21 | C7 | 3.1° | 0.2° |
| C4 | C23 | C21 | H21 | 180.0° | 180.0° |
| C4 | C23 | C21 | C22 | 176.9° | 180.0° |
| C23 | C4 | C5 | H6 | 175.0° | 179.8° |
| C13 | C20 | C9 | H17 | 180.0° | 179.8° |
| C13 | C20 | C9 | C8 | 177.8° | 180.0° |
| C13 | C20 | C9 | C10 | 0.4° | 0.6° |
| C20 | C13 | C12 | C11 | 7.5° | 0.0° |
| C20 | C13 | C12 | H11 | 172.5° | 180.0° |
| C9 | C20 | C13 | C12 | 5.3° | 0.3° |
| C20 | C9 | C8 | O4 | 63.5° | 0.0° |
| C20 | C9 | C8 | C10 | 177.2° | 179.4° |
| C20 | C9 | C8 | N3 | 136.3° | 180.0° |
| C20 | C9 | C10 | C11 | 3.7° | 0.6° |
| C20 | C9 | C10 | H9 | 176.3° | 179.7° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 4.0° | 0.0° |
| C13 | C12 | C11 | H10 | 176.0° | 180.0° |
| C12 | C13 | C20 | H17 | 174.7° | 180.0° |
| C7 | N3 | C8 | O4 | 156.9° | 4.2° |
| C7 | N3 | C8 | C9 | 43.8° | 175.7° |
| C7 | N3 | C8 | H8 | 180.0° | 179.9° |
| N3 | C7 | C21 | C23 | 178.6° | 180.0° |
| N3 | C7 | C21 | C22 | 1.4° | 0.2° |
| N3 | C7 | C6 | H7 | 0.1° | 0.2° |
| C21 | C7 | N3 | C8 | 149.2° | 149.5° |
| C7 | C21 | C23 | C22 | 179.9° | 179.8° |
| C7 | C21 | C22 | H19 | 90.0° | 90.2° |
| C7 | C21 | C22 | H20 | 150.0° | 29.8° |
| C7 | C21 | C22 | H18 | 30.1° | 149.8° |
| C7 | C21 | C23 | H21 | 176.9° | 179.8° |
| C21 | C7 | C6 | H7 | 177.0° | 179.8° |
| C21 | C7 | N3 | H8 | 30.8° | 30.5° |
| O4 | C8 | C9 | N3 | 160.1° | 180.0° |
| O4 | C8 | C9 | C10 | 119.2° | 179.4° |
| O4 | C8 | N3 | H8 | 23.1° | 175.7° |
| C8 | C9 | C10 | C11 | 179.1° | 180.0° |
| C8 | C9 | C10 | H9 | 0.9° | 0.3° |
| C8 | C9 | C20 | H17 | 2.2° | 0.3° |
| C9 | C8 | N3 | H8 | 136.2° | 4.3° |
| N3 | C8 | C9 | C10 | 40.9° | 0.6° |
| C9 | C10 | C11 | C12 | 1.5° | 0.4° |
| C9 | C10 | C11 | H9 | 180.0° | 179.7° |
| C9 | C10 | C11 | H10 | 178.5° | 179.7° |
| C10 | C9 | C20 | H17 | 179.6° | 179.6° |
| C23 | C21 | C22 | H19 | 89.9° | 90.0° |
| C23 | C21 | C22 | H20 | 30.1° | 150.0° |
| C23 | C21 | C22 | H18 | 150.0° | 30.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | H9 | 178.5° | 180.0° |
| C21 | C22 | H19 | H20 | 120.0° | 120.0° |
| C21 | C22 | H19 | H18 | 120.0° | 119.9° |
| C21 | C22 | H20 | H18 | 120.0° | 120.0° |
| C22 | C21 | C23 | H21 | 3.1° | 0.0° |
| C10 | C11 | C12 | H11 | 176.0° | 180.0° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 1.5° | 0.0° |
| H10 | C11 | C12 | H11 | 4.0° | 0.0° |
| H12 | C15 | C16 | H13 | 4.0° | 0.0° |
| H13 | C16 | C17 | H14 | 1.3° | 0.0° |
| H14 | C17 | C18 | H15 | 0.8° | 0.0° |
| H15 | C18 | C19 | H16 | 3.0° | 0.2° |
| H19 | C22 | H20 | H18 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 0.4° | 0.2° |
