YNF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | sing | 1.53Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C22 | N21 | sing | 1.46Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| O20 | C19 | doub | 1.22Å | 1.21Å | |
| N21 | C19 | sing | 1.35Å | 1.35Å | |
| C19 | C4 | sing | 1.47Å | 1.48Å | |
| S12 | C13 | sing | 1.81Å | 1.80Å | |
| S12 | C3 | sing | 1.76Å | 1.79Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | S7 | sing | 1.76Å | 1.78Å | |
| C1 | CL11 | sing | 1.74Å | 1.75Å | |
| N8 | S7 | sing | 1.66Å | 1.74Å | |
| S7 | O10 | doub | 1.42Å | 1.54Å | |
| S7 | O9 | doub | 1.42Å | 1.52Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N21 | H3 | sing | 0.97Å | 1.00Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| N8 | H13 | sing | 0.97Å | 1.00Å | |
| N8 | H14 | sing | 0.97Å | 1.00Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C24 | 109.1° | 109.5° |
| C23 | C22 | N21 | 110.3° | 109.5° |
| C23 | C22 | H4 | 109.3° | 109.5° |
| C23 | C22 | H5 | 109.3° | 109.5° |
| C22 | C23 | H6 | 109.5° | 109.4° |
| C22 | C23 | H7 | 109.6° | 109.5° |
| C23 | C24 | C25 | 109.1° | 109.5° |
| C24 | C23 | H6 | 109.6° | 109.5° |
| C24 | C23 | H7 | 109.6° | 109.4° |
| C23 | C24 | H8 | 109.6° | 109.5° |
| C23 | C24 | H9 | 109.6° | 109.5° |
| C22 | N21 | C19 | 121.2° | 120.0° |
| C22 | N21 | H3 | 119.4° | 120.0° |
| N21 | C22 | H4 | 109.2° | 109.4° |
| N21 | C22 | H5 | 109.3° | 109.5° |
| C25 | C24 | H8 | 109.6° | 109.5° |
| C25 | C24 | H9 | 109.6° | 109.4° |
| C24 | C25 | H10 | 109.5° | 109.5° |
| C24 | C25 | H11 | 109.5° | 109.5° |
| C24 | C25 | H12 | 109.5° | 109.5° |
| O20 | C19 | N21 | 120.2° | 120.0° |
| O20 | C19 | C4 | 120.6° | 120.0° |
| N21 | C19 | C4 | 119.1° | 120.0° |
| C19 | N21 | H3 | 119.4° | 120.0° |
| C19 | C4 | C3 | 122.4° | 120.2° |
| C19 | C4 | C5 | 118.3° | 120.2° |
| C13 | S12 | C3 | 105.1° | 103.0° |
| S12 | C13 | C14 | 105.9° | 109.5° |
| S12 | C13 | C18 | 106.1° | 109.4° |
| S12 | C13 | H15 | 108.6° | 109.5° |
| S12 | C3 | C4 | 118.8° | 120.2° |
| S12 | C3 | C2 | 120.6° | 120.2° |
| C15 | C14 | C13 | 111.5° | 109.5° |
| C14 | C15 | C16 | 109.5° | 109.5° |
| C14 | C15 | H22 | 109.5° | 109.4° |
| C14 | C15 | H23 | 109.5° | 109.5° |
| C15 | C14 | H24 | 109.0° | 109.4° |
| C15 | C14 | H25 | 109.0° | 109.5° |
| C14 | C13 | C18 | 111.5° | 109.5° |
| C14 | C13 | H15 | 112.1° | 109.4° |
| C13 | C14 | H24 | 109.0° | 109.5° |
| C13 | C14 | H25 | 109.0° | 109.5° |
| C15 | C16 | C17 | 109.6° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.4° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C16 | C15 | H22 | 109.5° | 109.5° |
| C16 | C15 | H23 | 109.5° | 109.5° |
| C16 | C17 | C18 | 109.1° | 109.5° |
| C16 | C17 | H18 | 109.6° | 109.5° |
| C16 | C17 | H19 | 109.6° | 109.5° |
| C17 | C16 | H20 | 109.5° | 109.5° |
| C17 | C16 | H21 | 109.5° | 109.5° |
| C3 | C4 | C5 | 119.2° | 119.6° |
| C4 | C3 | C2 | 120.5° | 119.7° |
| C4 | C5 | C6 | 120.3° | 119.9° |
| C4 | C5 | H1 | 119.8° | 120.0° |
| C13 | C18 | C17 | 111.0° | 109.5° |
| C18 | C13 | H15 | 112.2° | 109.5° |
| C13 | C18 | H16 | 109.1° | 109.5° |
| C13 | C18 | H17 | 109.1° | 109.5° |
| C17 | C18 | H16 | 109.1° | 109.4° |
| C17 | C18 | H17 | 109.1° | 109.5° |
| C18 | C17 | H18 | 109.6° | 109.5° |
| C18 | C17 | H19 | 109.6° | 109.5° |
| C3 | C2 | C1 | 119.5° | 120.1° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C5 | C6 | C1 | 120.2° | 120.4° |
| C5 | C6 | S7 | 117.9° | 119.8° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C2 | C1 | C6 | 120.3° | 120.4° |
| C2 | C1 | CL11 | 118.5° | 119.8° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C1 | C6 | S7 | 121.9° | 119.8° |
| C6 | C1 | CL11 | 121.3° | 119.8° |
| C6 | S7 | N8 | 112.9° | 107.2° |
| C6 | S7 | O10 | 104.0° | 106.4° |
| C6 | S7 | O9 | 114.2° | 106.4° |
| N8 | S7 | O10 | 106.5° | 106.4° |
| N8 | S7 | O9 | 110.0° | 106.4° |
| S7 | N8 | H13 | 109.5° | 120.0° |
| S7 | N8 | H14 | 109.4° | 120.0° |
| O10 | S7 | O9 | 108.7° | 123.1° |
| H4 | C22 | H5 | 109.5° | 109.4° |
| H6 | C23 | H7 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H10 | C25 | H11 | 109.5° | 109.4° |
| H10 | C25 | H12 | 109.5° | 109.5° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H13 | N8 | H14 | 109.5° | 120.0° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.4° |
| H22 | C15 | H23 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H6 | 119.9° | 120.0° |
| C22 | C23 | C24 | H7 | 120.0° | 120.0° |
| C23 | C22 | N21 | H4 | 120.1° | 120.0° |
| C23 | C22 | N21 | H5 | 120.1° | 120.1° |
| C22 | C23 | C24 | C25 | 175.8° | 180.0° |
| C23 | C22 | N21 | C19 | 135.5° | 180.0° |
| C23 | C22 | N21 | H3 | 44.5° | 0.0° |
| C23 | C22 | H4 | H5 | 119.6° | 120.0° |
| C22 | C23 | H6 | H7 | 120.1° | 120.0° |
| C22 | C23 | C24 | H8 | 64.2° | 60.0° |
| C22 | C23 | C24 | H9 | 55.9° | 60.0° |
| C24 | C23 | C22 | N21 | 60.7° | 180.0° |
| C23 | C24 | C25 | H8 | 119.9° | 120.1° |
| C23 | C24 | C25 | H9 | 119.9° | 120.0° |
| C24 | C23 | C22 | H4 | 59.4° | 60.0° |
| C24 | C23 | C22 | H5 | 179.2° | 59.9° |
| C24 | C23 | H6 | H7 | 120.2° | 120.0° |
| C23 | C24 | H8 | H9 | 120.2° | 120.0° |
| C23 | C24 | C25 | H10 | 180.0° | 60.0° |
| C23 | C24 | C25 | H11 | 60.0° | 180.0° |
| C23 | C24 | C25 | H12 | 60.0° | 60.0° |
| C22 | N21 | C19 | O20 | 0.6° | 0.0° |
| C22 | N21 | C19 | H3 | 180.0° | 180.0° |
| C22 | N21 | C19 | C4 | 179.9° | 180.0° |
| N21 | C22 | H4 | H5 | 119.6° | 120.0° |
| N21 | C22 | C23 | H6 | 59.2° | 60.0° |
| N21 | C22 | C23 | H7 | 179.3° | 60.0° |
| C25 | C24 | C23 | H6 | 55.9° | 60.0° |
| C25 | C24 | C23 | H7 | 64.2° | 60.0° |
| C25 | C24 | H8 | H9 | 120.2° | 119.9° |
| C24 | C25 | H10 | H11 | 120.0° | 120.0° |
| C24 | C25 | H10 | H12 | 120.0° | 120.1° |
| C24 | C25 | H11 | H12 | 120.0° | 120.1° |
| O20 | C19 | N21 | C4 | 179.3° | 180.0° |
| O20 | C19 | C4 | C3 | 64.8° | 0.0° |
| O20 | C19 | C4 | C5 | 115.7° | 180.0° |
| O20 | C19 | N21 | H3 | 179.4° | 180.0° |
| N21 | C19 | C4 | C3 | 114.5° | 180.0° |
| N21 | C19 | C4 | C5 | 65.0° | 0.1° |
| C19 | N21 | C22 | H4 | 15.4° | 60.0° |
| C19 | N21 | C22 | H5 | 104.3° | 59.9° |
| C19 | C4 | C3 | S12 | 1.4° | 0.4° |
| C19 | C4 | C3 | C5 | 179.5° | 179.9° |
| C19 | C4 | C3 | C2 | 179.6° | 179.5° |
| C19 | C4 | C5 | C6 | 179.9° | 180.0° |
| C19 | C4 | C5 | H1 | 0.1° | 0.2° |
| C4 | C19 | N21 | H3 | 0.1° | 0.0° |
| S12 | C13 | C14 | C15 | 168.2° | 180.0° |
| S12 | C13 | C14 | C18 | 114.9° | 120.0° |
| S12 | C13 | C14 | H15 | 118.3° | 120.0° |
| C13 | S12 | C3 | C4 | 136.3° | 173.1° |
| S12 | C13 | C18 | H15 | 118.5° | 120.1° |
| S12 | C13 | C18 | C17 | 169.2° | 180.0° |
| C13 | S12 | C3 | C2 | 45.5° | 6.0° |
| S12 | C13 | C18 | H16 | 70.5° | 60.0° |
| S12 | C13 | C18 | H17 | 49.0° | 60.0° |
| S12 | C13 | C14 | H24 | 71.5° | 60.0° |
| S12 | C13 | C14 | H25 | 47.8° | 60.0° |
| C3 | S12 | C13 | C14 | 152.0° | 70.4° |
| S12 | C3 | C4 | C2 | 178.2° | 179.1° |
| S12 | C3 | C4 | C5 | 179.1° | 179.7° |
| C3 | S12 | C13 | C18 | 89.3° | 169.6° |
| S12 | C3 | C2 | C1 | 178.5° | 180.0° |
| S12 | C3 | C2 | H2 | 1.5° | 0.6° |
| C3 | S12 | C13 | H15 | 31.5° | 49.6° |
| C15 | C14 | C13 | H24 | 120.3° | 120.0° |
| C15 | C14 | C13 | H25 | 120.3° | 120.1° |
| C14 | C15 | C16 | H22 | 120.0° | 119.9° |
| C14 | C15 | C16 | H23 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 60.8° | 59.9° |
| C15 | C14 | C13 | C18 | 53.2° | 60.0° |
| C15 | C14 | C13 | H15 | 73.6° | 60.0° |
| C14 | C15 | C16 | H20 | 59.3° | 180.0° |
| C14 | C15 | C16 | H21 | 179.2° | 60.1° |
| C14 | C15 | H22 | H23 | 120.0° | 120.0° |
| C15 | C14 | H24 | H25 | 119.1° | 120.0° |
| C13 | C14 | C15 | C16 | 56.1° | 59.9° |
| C14 | C13 | C18 | H15 | 126.7° | 120.0° |
| C14 | C13 | C18 | C17 | 54.4° | 60.0° |
| C14 | C13 | C18 | H16 | 174.7° | 180.0° |
| C14 | C13 | C18 | H17 | 65.8° | 60.0° |
| C13 | C14 | C15 | H22 | 176.1° | 60.0° |
| C13 | C14 | C15 | H23 | 63.9° | 180.0° |
| C13 | C14 | H24 | H25 | 119.0° | 120.0° |
| C15 | C16 | C17 | H20 | 120.0° | 120.0° |
| C15 | C16 | C17 | H21 | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 62.1° | 60.0° |
| C15 | C16 | C17 | H18 | 178.0° | 60.0° |
| C15 | C16 | C17 | H19 | 57.8° | 180.0° |
| C15 | C16 | H20 | H21 | 119.9° | 119.9° |
| C16 | C15 | H22 | H23 | 120.0° | 120.1° |
| C16 | C15 | C14 | H24 | 176.4° | 60.1° |
| C16 | C15 | C14 | H25 | 64.2° | 180.0° |
| C16 | C17 | C18 | C13 | 58.7° | 60.0° |
| C16 | C17 | C18 | H18 | 119.9° | 120.0° |
| C16 | C17 | C18 | H19 | 119.9° | 120.0° |
| C16 | C17 | C18 | H16 | 179.0° | 180.0° |
| C16 | C17 | C18 | H17 | 61.5° | 60.0° |
| C16 | C17 | H18 | H19 | 120.2° | 120.0° |
| C17 | C16 | H20 | H21 | 120.0° | 120.0° |
| C17 | C16 | C15 | H22 | 179.2° | 60.0° |
| C17 | C16 | C15 | H23 | 59.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.8° |
| C3 | C4 | C5 | H1 | 179.6° | 179.7° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C5 | C4 | C3 | C2 | 0.9° | 0.6° |
| C4 | C5 | C6 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.6° | 0.2° |
| C4 | C5 | C6 | S7 | 177.3° | 179.7° |
| C13 | C18 | C17 | H16 | 120.2° | 120.0° |
| C13 | C18 | C17 | H17 | 120.2° | 120.0° |
| C13 | C18 | H16 | H17 | 119.3° | 120.0° |
| C13 | C18 | C17 | H18 | 178.7° | 60.0° |
| C13 | C18 | C17 | H19 | 61.2° | 180.0° |
| C18 | C13 | C14 | H24 | 173.5° | 60.0° |
| C18 | C13 | C14 | H25 | 67.1° | 179.9° |
| C17 | C18 | C13 | H15 | 72.3° | 60.0° |
| C17 | C18 | H16 | H17 | 119.3° | 120.0° |
| C18 | C17 | H18 | H19 | 120.2° | 120.0° |
| C18 | C17 | C16 | H20 | 57.9° | 180.0° |
| C18 | C17 | C16 | H21 | 177.9° | 60.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.5° |
| C3 | C2 | C1 | C6 | 0.7° | 0.6° |
| C3 | C2 | C1 | CL11 | 179.5° | 179.4° |
| C5 | C6 | C1 | C2 | 1.2° | 0.0° |
| C5 | C6 | C1 | S7 | 176.6° | 180.0° |
| C5 | C6 | C1 | CL11 | 180.0° | 180.0° |
| C5 | C6 | S7 | N8 | 4.2° | 115.0° |
| C5 | C6 | S7 | O10 | 110.9° | 1.4° |
| C5 | C6 | S7 | O9 | 130.8° | 131.5° |
| C2 | C1 | C6 | CL11 | 178.8° | 180.0° |
| C2 | C1 | C6 | S7 | 177.8° | 180.0° |
| C1 | C6 | S7 | N8 | 179.1° | 65.0° |
| C1 | C6 | S7 | O10 | 65.8° | 178.5° |
| C1 | C6 | S7 | O9 | 52.5° | 48.6° |
| C1 | C6 | C5 | H1 | 179.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| S7 | C6 | C1 | CL11 | 3.4° | 0.0° |
| C6 | S7 | N8 | O10 | 113.6° | 113.5° |
| C6 | S7 | N8 | O9 | 128.8° | 113.6° |
| C6 | S7 | O10 | O9 | 122.0° | 122.9° |
| S7 | C6 | C5 | H1 | 2.7° | 0.0° |
| C6 | S7 | N8 | H13 | 180.0° | 0.0° |
| C6 | S7 | N8 | H14 | 60.0° | 180.0° |
| CL11 | C1 | C2 | H2 | 0.5° | 0.0° |
| N8 | S7 | O10 | O9 | 118.5° | 123.0° |
| S7 | N8 | H13 | H14 | 120.0° | 180.0° |
| O10 | S7 | N8 | H13 | 66.4° | 113.6° |
| O10 | S7 | N8 | H14 | 53.6° | 66.5° |
| O9 | S7 | N8 | H13 | 51.2° | 113.5° |
| O9 | S7 | N8 | H14 | 171.2° | 66.4° |
| H3 | N21 | C22 | H4 | 164.6° | 120.0° |
| H3 | N21 | C22 | H5 | 75.6° | 120.1° |
| H4 | C22 | C23 | H6 | 179.3° | 180.0° |
| H4 | C22 | C23 | H7 | 60.6° | 60.0° |
| H5 | C22 | C23 | H6 | 60.9° | 60.1° |
| H5 | C22 | C23 | H7 | 59.2° | 179.9° |
| H6 | C23 | C24 | H8 | 175.8° | 180.0° |
| H6 | C23 | C24 | H9 | 64.0° | 59.9° |
| H7 | C23 | C24 | H8 | 55.7° | 60.0° |
| H7 | C23 | C24 | H9 | 175.8° | 180.0° |
| H8 | C24 | C25 | H10 | 60.1° | 60.0° |
| H8 | C24 | C25 | H11 | 179.9° | 59.9° |
| H8 | C24 | C25 | H12 | 59.9° | 179.9° |
| H9 | C24 | C25 | H10 | 60.1° | 180.0° |
| H9 | C24 | C25 | H11 | 59.9° | 60.0° |
| H9 | C24 | C25 | H12 | 179.9° | 60.0° |
| H10 | C25 | H11 | H12 | 120.0° | 120.0° |
| H15 | C13 | C18 | H16 | 48.0° | 60.0° |
| H15 | C13 | C18 | H17 | 167.5° | 180.0° |
| H15 | C13 | C14 | H24 | 46.7° | 180.0° |
| H15 | C13 | C14 | H25 | 166.1° | 60.0° |
| H16 | C18 | C17 | H18 | 61.1° | 60.0° |
| H16 | C18 | C17 | H19 | 59.0° | 60.0° |
| H17 | C18 | C17 | H18 | 58.5° | 180.0° |
| H17 | C18 | C17 | H19 | 178.6° | 60.0° |
| H18 | C17 | C16 | H20 | 62.0° | 60.0° |
| H18 | C17 | C16 | H21 | 57.9° | 180.0° |
| H19 | C17 | C16 | H20 | 177.9° | 60.0° |
| H19 | C17 | C16 | H21 | 62.2° | 60.0° |
| H20 | C16 | C15 | H22 | 60.8° | 60.1° |
| H20 | C16 | C15 | H23 | 179.3° | 60.0° |
| H21 | C16 | C15 | H22 | 59.2° | 180.0° |
| H21 | C16 | C15 | H23 | 60.8° | 60.0° |
| H22 | C15 | C14 | H24 | 63.5° | 180.0° |
| H22 | C15 | C14 | H25 | 55.8° | 60.1° |
| H23 | C15 | C14 | H24 | 56.4° | 60.0° |
| H23 | C15 | C14 | H25 | 175.8° | 59.9° |
