YFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.45Å | |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N4 | sing | 1.33Å | 1.40Å | Aromatic |
| C2 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.43Å | Aromatic |
| N4 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C7 | S12 | sing | 1.76Å | 1.73Å | |
| C8 | C13 | sing | 1.51Å | 1.53Å | |
| C8 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| S12 | C15 | sing | 1.81Å | 1.73Å | |
| S12 | O16 | doub | 1.42Å | 1.39Å | |
| S12 | O17 | doub | 1.42Å | 1.42Å | |
| C13 | C18 | sing | 1.53Å | 1.50Å | |
| C13 | C19 | sing | 1.53Å | 1.56Å | |
| C13 | C20 | sing | 1.53Å | 1.52Å | |
| C14 | CL21 | sing | 1.74Å | 1.76Å | |
| C10 | H26 | sing | 1.08Å | 1.08Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å | |
| C15 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.08Å | 1.08Å | |
| C9 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 125.5° | 119.7° |
| C2 | C1 | N4 | 115.7° | 119.7° |
| C1 | C2 | C5 | 120.1° | 120.1° |
| C1 | C2 | C6 | 121.2° | 120.1° |
| C3 | C1 | N4 | 118.8° | 120.5° |
| C1 | C3 | C7 | 119.1° | 119.1° |
| C1 | C3 | H22 | 120.4° | 120.5° |
| C1 | N4 | C8 | 122.9° | 121.6° |
| C5 | C2 | C6 | 118.7° | 119.8° |
| C2 | C5 | C9 | 120.8° | 119.9° |
| C2 | C5 | H23 | 119.6° | 120.1° |
| C2 | C6 | C10 | 120.1° | 119.9° |
| C2 | C6 | H24 | 120.0° | 120.0° |
| C3 | C7 | C11 | 121.6° | 118.5° |
| C3 | C7 | S12 | 121.8° | 120.7° |
| C7 | C3 | H22 | 120.5° | 120.5° |
| N4 | C8 | C13 | 117.6° | 119.6° |
| N4 | C8 | C11 | 121.4° | 120.9° |
| C5 | C9 | C14 | 118.2° | 120.1° |
| C9 | C5 | H23 | 119.6° | 120.0° |
| C5 | C9 | H25 | 120.9° | 120.0° |
| C6 | C10 | C14 | 118.8° | 120.1° |
| C6 | C10 | H26 | 120.6° | 119.9° |
| C10 | C6 | H24 | 119.9° | 120.1° |
| C11 | C7 | S12 | 116.6° | 120.8° |
| C7 | C11 | C8 | 116.1° | 119.3° |
| C7 | C11 | H27 | 122.0° | 120.3° |
| C7 | S12 | C15 | 101.9° | 104.4° |
| C7 | S12 | O16 | 107.9° | 104.3° |
| C7 | S12 | O17 | 101.7° | 104.3° |
| C13 | C8 | C11 | 121.0° | 119.5° |
| C8 | C13 | C18 | 105.7° | 109.5° |
| C8 | C13 | C19 | 112.4° | 109.4° |
| C8 | C13 | C20 | 111.9° | 109.5° |
| C8 | C11 | H27 | 121.9° | 120.4° |
| C9 | C14 | C10 | 123.4° | 120.2° |
| C9 | C14 | CL21 | 118.4° | 119.9° |
| C14 | C9 | H25 | 120.9° | 119.9° |
| C10 | C14 | CL21 | 118.0° | 119.9° |
| C14 | C10 | H26 | 120.6° | 119.9° |
| C15 | S12 | O16 | 107.6° | 110.6° |
| C15 | S12 | O17 | 110.2° | 110.5° |
| S12 | C15 | H29 | 109.5° | 109.5° |
| S12 | C15 | H28 | 109.5° | 109.5° |
| S12 | C15 | H30 | 109.4° | 109.4° |
| O16 | S12 | O17 | 125.0° | 121.0° |
| C18 | C13 | C19 | 109.9° | 109.5° |
| C18 | C13 | C20 | 108.9° | 109.5° |
| C13 | C18 | H31 | 109.5° | 109.5° |
| C13 | C18 | H33 | 109.5° | 109.4° |
| C13 | C18 | H32 | 109.5° | 109.4° |
| C19 | C13 | C20 | 107.9° | 109.4° |
| C13 | C19 | H34 | 109.5° | 109.5° |
| C13 | C19 | H35 | 109.4° | 109.5° |
| C13 | C19 | H36 | 109.5° | 109.5° |
| C13 | C20 | H39 | 109.5° | 109.5° |
| C13 | C20 | H38 | 109.5° | 109.5° |
| C13 | C20 | H37 | 109.5° | 109.4° |
| H29 | C15 | H28 | 109.5° | 109.5° |
| H29 | C15 | H30 | 109.5° | 109.5° |
| H28 | C15 | H30 | 109.5° | 109.4° |
| H31 | C18 | H33 | 109.5° | 109.5° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| H33 | C18 | H32 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| H34 | C19 | H36 | 109.4° | 109.5° |
| H35 | C19 | H36 | 109.5° | 109.4° |
| H39 | C20 | H38 | 109.5° | 109.5° |
| H39 | C20 | H37 | 109.4° | 109.4° |
| H38 | C20 | H37 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.2° | 179.7° |
| C1 | C2 | C5 | C6 | 178.7° | 179.9° |
| C2 | C1 | C3 | C7 | 178.1° | 180.0° |
| C2 | C1 | N4 | C8 | 179.5° | 180.0° |
| C1 | C2 | C5 | C9 | 178.0° | 179.8° |
| C1 | C2 | C6 | C10 | 178.6° | 179.9° |
| C2 | C1 | C3 | H22 | 2.0° | 0.3° |
| C1 | C2 | C5 | H23 | 2.0° | 0.0° |
| C1 | C2 | C6 | H24 | 1.4° | 0.0° |
| C3 | C1 | C2 | C5 | 176.9° | 180.0° |
| C3 | C1 | C2 | C6 | 1.8° | 0.1° |
| C1 | C3 | C7 | H22 | 180.0° | 179.7° |
| C3 | C1 | N4 | C8 | 1.2° | 0.2° |
| C1 | C3 | C7 | C11 | 2.8° | 0.1° |
| C1 | C3 | C7 | S12 | 175.6° | 180.0° |
| N4 | C1 | C2 | C5 | 3.9° | 0.3° |
| N4 | C1 | C2 | C6 | 177.4° | 179.8° |
| N4 | C1 | C3 | C7 | 2.7° | 0.3° |
| C1 | N4 | C8 | C13 | 178.1° | 180.0° |
| C1 | N4 | C8 | C11 | 0.3° | 0.0° |
| N4 | C1 | C3 | H22 | 177.3° | 180.0° |
| C2 | C5 | C9 | H23 | 180.0° | 179.8° |
| C5 | C2 | C6 | C10 | 0.1° | 0.0° |
| C2 | C5 | C9 | C14 | 1.7° | 0.4° |
| C5 | C2 | C6 | H24 | 179.9° | 180.0° |
| C2 | C5 | C9 | H25 | 178.3° | 180.0° |
| C6 | C2 | C5 | C9 | 0.7° | 0.2° |
| C2 | C6 | C10 | H24 | 180.0° | 180.0° |
| C2 | C6 | C10 | C14 | 0.5° | 0.0° |
| C2 | C6 | C10 | H26 | 179.5° | 179.8° |
| C6 | C2 | C5 | H23 | 179.3° | 179.9° |
| C3 | C7 | C11 | S12 | 178.5° | 180.0° |
| C3 | C7 | C11 | C8 | 1.3° | 0.2° |
| C3 | C7 | S12 | C15 | 106.0° | 90.0° |
| C3 | C7 | S12 | O16 | 140.9° | 26.1° |
| C3 | C7 | S12 | O17 | 7.8° | 153.9° |
| C3 | C7 | C11 | H27 | 178.7° | 180.0° |
| N4 | C8 | C11 | C7 | 0.3° | 0.2° |
| N4 | C8 | C13 | C11 | 178.4° | 179.9° |
| N4 | C8 | C13 | C18 | 77.0° | 105.0° |
| N4 | C8 | C13 | C19 | 42.9° | 135.0° |
| N4 | C8 | C13 | C20 | 164.5° | 15.1° |
| N4 | C8 | C11 | H27 | 179.7° | 180.0° |
| C5 | C9 | C14 | H25 | 180.0° | 179.6° |
| C5 | C9 | C14 | C10 | 2.1° | 0.4° |
| C5 | C9 | C14 | CL21 | 173.1° | 179.5° |
| C6 | C10 | C14 | C9 | 1.5° | 0.2° |
| C6 | C10 | C14 | H26 | 180.0° | 179.8° |
| C6 | C10 | C14 | CL21 | 173.7° | 179.7° |
| C7 | C11 | C8 | C13 | 178.1° | 179.8° |
| C7 | C11 | C8 | H27 | 180.0° | 179.8° |
| C11 | C7 | S12 | C15 | 72.5° | 90.0° |
| C11 | C7 | S12 | O16 | 40.6° | 153.9° |
| C11 | C7 | S12 | O17 | 173.7° | 26.1° |
| C11 | C7 | C3 | H22 | 177.2° | 179.8° |
| S12 | C7 | C11 | C8 | 177.2° | 179.8° |
| C7 | S12 | C15 | O16 | 113.3° | 111.7° |
| C7 | S12 | C15 | O17 | 107.4° | 111.6° |
| C7 | S12 | O16 | O17 | 119.1° | 116.7° |
| S12 | C7 | C11 | H27 | 2.8° | 0.0° |
| C7 | S12 | C15 | H29 | 180.0° | 59.9° |
| C7 | S12 | C15 | H28 | 60.0° | 180.0° |
| C7 | S12 | C15 | H30 | 60.0° | 60.0° |
| S12 | C7 | C3 | H22 | 4.4° | 0.2° |
| C8 | C13 | C18 | C19 | 121.5° | 120.0° |
| C8 | C13 | C18 | C20 | 120.5° | 120.0° |
| C8 | C13 | C19 | C20 | 123.9° | 120.0° |
| C13 | C8 | C11 | H27 | 1.9° | 0.0° |
| C8 | C13 | C18 | H31 | 180.0° | 60.0° |
| C8 | C13 | C18 | H33 | 60.0° | 60.1° |
| C8 | C13 | C18 | H32 | 60.0° | 180.0° |
| C8 | C13 | C19 | H34 | 180.0° | 180.0° |
| C8 | C13 | C19 | H35 | 60.0° | 60.0° |
| C8 | C13 | C19 | H36 | 60.0° | 60.0° |
| C8 | C13 | C20 | H39 | 180.0° | 60.1° |
| C8 | C13 | C20 | H38 | 60.0° | 60.0° |
| C8 | C13 | C20 | H37 | 60.0° | 180.0° |
| C11 | C8 | C13 | C18 | 104.5° | 75.0° |
| C11 | C8 | C13 | C19 | 135.6° | 45.0° |
| C11 | C8 | C13 | C20 | 14.0° | 165.0° |
| C9 | C14 | C10 | CL21 | 175.2° | 179.9° |
| C9 | C14 | C10 | H26 | 178.5° | 179.9° |
| C14 | C9 | C5 | H23 | 178.4° | 179.8° |
| C14 | C10 | C6 | H24 | 179.5° | 180.0° |
| C10 | C14 | C9 | H25 | 177.9° | 180.0° |
| C15 | S12 | O16 | O17 | 131.6° | 131.5° |
| S12 | C15 | H29 | H28 | 120.0° | 120.1° |
| S12 | C15 | H29 | H30 | 120.0° | 120.0° |
| S12 | C15 | H28 | H30 | 120.0° | 120.0° |
| O16 | S12 | C15 | H29 | 66.7° | 171.6° |
| O16 | S12 | C15 | H28 | 173.4° | 68.3° |
| O16 | S12 | C15 | H30 | 53.3° | 51.6° |
| O17 | S12 | C15 | H29 | 72.6° | 51.7° |
| O17 | S12 | C15 | H28 | 47.4° | 68.4° |
| O17 | S12 | C15 | H30 | 167.4° | 171.6° |
| C18 | C13 | C19 | C20 | 118.7° | 120.0° |
| C13 | C18 | H31 | H33 | 120.0° | 120.0° |
| C13 | C18 | H31 | H32 | 120.0° | 120.0° |
| C13 | C18 | H33 | H32 | 120.0° | 119.9° |
| C18 | C13 | C19 | H34 | 62.6° | 60.0° |
| C18 | C13 | C19 | H35 | 57.5° | 180.0° |
| C18 | C13 | C19 | H36 | 177.5° | 60.0° |
| C18 | C13 | C20 | H39 | 63.4° | 60.0° |
| C18 | C13 | C20 | H38 | 176.6° | 180.0° |
| C18 | C13 | C20 | H37 | 56.6° | 60.0° |
| C19 | C13 | C18 | H31 | 58.5° | 60.0° |
| C19 | C13 | C18 | H33 | 178.5° | 180.0° |
| C19 | C13 | C18 | H32 | 61.5° | 60.1° |
| C13 | C19 | H34 | H35 | 120.0° | 120.1° |
| C13 | C19 | H34 | H36 | 120.0° | 120.0° |
| C13 | C19 | H35 | H36 | 120.0° | 120.0° |
| C19 | C13 | C20 | H39 | 55.9° | 180.0° |
| C19 | C13 | C20 | H38 | 64.1° | 60.0° |
| C19 | C13 | C20 | H37 | 175.9° | 60.0° |
| C20 | C13 | C18 | H31 | 59.5° | 180.0° |
| C20 | C13 | C18 | H33 | 60.5° | 60.0° |
| C20 | C13 | C18 | H32 | 179.5° | 59.9° |
| C20 | C13 | C19 | H34 | 56.1° | 60.1° |
| C20 | C13 | C19 | H35 | 176.1° | 60.0° |
| C20 | C13 | C19 | H36 | 63.9° | 180.0° |
| C13 | C20 | H39 | H38 | 120.0° | 120.0° |
| C13 | C20 | H39 | H37 | 120.0° | 119.9° |
| C13 | C20 | H38 | H37 | 120.0° | 120.0° |
| CL21 | C14 | C10 | H26 | 6.3° | 0.1° |
| CL21 | C14 | C9 | H25 | 6.9° | 0.1° |
| H26 | C10 | C6 | H24 | 0.5° | 0.2° |
| H29 | C15 | H28 | H30 | 120.0° | 120.0° |
| H31 | C18 | H33 | H32 | 120.0° | 120.1° |
| H34 | C19 | H35 | H36 | 120.0° | 120.0° |
| H39 | C20 | H38 | H37 | 120.0° | 120.0° |
| H23 | C5 | C9 | H25 | 1.6° | 0.2° |
