FFU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.53Å | 1.53Å | |
| C09 | N08 | sing | 1.46Å | 1.45Å | |
| C09 | C16 | sing | 1.53Å | 1.53Å | |
| N08 | C07 | sing | 1.35Å | 1.45Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N05 | C04 | sing | 1.38Å | 1.37Å | Aromatic |
| N05 | C06 | sing | 1.38Å | 1.33Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.53Å | |
| C07 | O17 | doub | 1.22Å | 1.19Å | |
| C04 | C19 | sing | 1.41Å | 1.37Å | Aromatic |
| F01 | C02 | sing | 1.35Å | 1.37Å | |
| C06 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C02 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.42Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | F21 | sing | 1.35Å | 1.36Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 112.9° | 109.4° |
| C11 | C10 | C09 | 111.9° | 109.5° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.8° | 109.4° |
| C10 | C11 | H3 | 108.6° | 109.5° |
| C10 | C11 | H4 | 108.6° | 109.5° |
| C11 | C12 | C13 | 108.4° | 109.4° |
| C11 | C12 | C14 | 108.7° | 109.5° |
| C11 | C12 | C15 | 113.2° | 109.5° |
| C12 | C11 | H3 | 108.6° | 109.5° |
| C12 | C11 | H4 | 108.6° | 109.4° |
| C10 | C09 | N08 | 108.5° | 109.5° |
| C10 | C09 | C16 | 111.2° | 109.4° |
| C09 | C10 | H1 | 108.9° | 109.5° |
| C09 | C10 | H2 | 108.9° | 109.4° |
| C10 | C09 | H14 | 108.6° | 109.5° |
| C13 | C12 | C14 | 109.1° | 109.5° |
| C13 | C12 | C15 | 108.3° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.4° |
| C12 | C13 | H6 | 109.4° | 109.4° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C14 | C12 | C15 | 109.1° | 109.5° |
| C12 | C14 | H8 | 109.5° | 109.5° |
| C12 | C14 | H9 | 109.4° | 109.5° |
| C12 | C14 | H10 | 109.5° | 109.5° |
| C12 | C15 | C16 | 113.0° | 109.5° |
| C12 | C15 | H11 | 108.6° | 109.4° |
| C12 | C15 | H12 | 108.6° | 109.5° |
| N08 | C09 | C16 | 110.4° | 109.5° |
| C09 | N08 | C07 | 120.8° | 120.0° |
| N08 | C09 | H14 | 109.6° | 109.5° |
| C09 | N08 | H20 | 119.6° | 120.0° |
| C09 | C16 | C15 | 111.0° | 109.5° |
| C16 | C09 | H14 | 108.6° | 109.5° |
| C09 | C16 | H15 | 109.1° | 109.4° |
| C09 | C16 | H16 | 109.1° | 109.5° |
| N08 | C07 | C06 | 119.6° | 120.0° |
| N08 | C07 | O17 | 120.1° | 120.0° |
| C07 | N08 | H20 | 119.6° | 120.0° |
| C16 | C15 | H11 | 108.6° | 109.4° |
| C16 | C15 | H12 | 108.6° | 109.5° |
| C15 | C16 | H15 | 109.1° | 109.5° |
| C15 | C16 | H16 | 109.1° | 109.4° |
| C04 | N05 | C06 | 110.3° | 108.7° |
| N05 | C04 | C03 | 131.9° | 133.0° |
| N05 | C04 | C19 | 108.1° | 107.4° |
| C04 | N05 | H19 | 124.8° | 125.6° |
| N05 | C06 | C07 | 125.8° | 125.4° |
| N05 | C06 | C18 | 107.6° | 109.2° |
| C06 | N05 | H19 | 124.9° | 125.7° |
| C04 | C03 | C02 | 120.1° | 119.9° |
| C03 | C04 | C19 | 120.0° | 119.6° |
| C04 | C03 | H13 | 119.9° | 120.0° |
| C03 | C02 | F01 | 119.9° | 119.7° |
| C03 | C02 | C22 | 120.0° | 120.6° |
| C02 | C03 | H13 | 120.0° | 120.0° |
| C06 | C07 | O17 | 120.3° | 120.0° |
| C07 | C06 | C18 | 126.6° | 125.5° |
| C04 | C19 | C18 | 106.2° | 107.0° |
| C04 | C19 | C20 | 119.9° | 119.7° |
| F01 | C02 | C22 | 120.1° | 119.7° |
| C06 | C18 | C19 | 107.9° | 107.8° |
| C06 | C18 | H17 | 126.0° | 126.2° |
| C02 | C22 | C20 | 120.0° | 120.4° |
| C02 | C22 | H18 | 120.0° | 119.8° |
| C18 | C19 | C20 | 134.0° | 133.3° |
| C19 | C18 | H17 | 126.1° | 126.1° |
| C19 | C20 | C22 | 120.1° | 119.7° |
| C19 | C20 | F21 | 120.1° | 120.2° |
| C22 | C20 | F21 | 119.8° | 120.1° |
| C20 | C22 | H18 | 120.0° | 119.8° |
| H1 | C10 | H2 | 109.4° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.6° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H8 | C14 | H10 | 109.4° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H3 | 120.5° | 120.0° |
| C10 | C11 | C12 | H4 | 120.5° | 120.0° |
| C11 | C10 | C09 | H1 | 120.4° | 120.1° |
| C11 | C10 | C09 | H2 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 167.9° | 180.0° |
| C10 | C11 | C12 | C14 | 73.6° | 60.0° |
| C10 | C11 | C12 | C15 | 47.8° | 60.0° |
| C11 | C10 | C09 | N08 | 177.8° | 180.0° |
| C11 | C10 | C09 | C16 | 56.2° | 60.0° |
| C11 | C10 | H1 | H2 | 118.9° | 120.0° |
| C10 | C11 | H3 | H4 | 118.5° | 120.1° |
| C11 | C10 | C09 | H14 | 63.2° | 60.0° |
| C12 | C11 | C10 | C09 | 51.5° | 60.1° |
| C11 | C12 | C13 | C14 | 118.3° | 120.0° |
| C11 | C12 | C13 | C15 | 123.2° | 120.0° |
| C11 | C12 | C14 | C15 | 123.9° | 120.0° |
| C11 | C12 | C15 | C16 | 48.9° | 60.0° |
| C12 | C11 | C10 | H1 | 68.9° | 60.1° |
| C12 | C11 | C10 | H2 | 171.9° | 180.0° |
| C12 | C11 | H3 | H4 | 118.4° | 120.0° |
| C11 | C12 | C13 | H5 | 180.0° | 60.0° |
| C11 | C12 | C13 | H6 | 60.0° | 180.0° |
| C11 | C12 | C13 | H7 | 60.0° | 60.0° |
| C11 | C12 | C14 | H8 | 180.0° | 60.0° |
| C11 | C12 | C14 | H9 | 60.0° | 180.0° |
| C11 | C12 | C14 | H10 | 60.0° | 60.0° |
| C11 | C12 | C15 | H11 | 71.6° | 60.0° |
| C11 | C12 | C15 | H12 | 169.4° | 179.9° |
| C10 | C09 | N08 | C16 | 122.1° | 120.0° |
| C10 | C09 | N08 | H14 | 118.4° | 120.0° |
| C10 | C09 | C16 | H14 | 119.4° | 120.0° |
| C10 | C09 | N08 | C07 | 152.4° | 155.1° |
| C10 | C09 | C16 | C15 | 56.7° | 60.0° |
| C09 | C10 | H1 | H2 | 118.9° | 119.9° |
| C09 | C10 | C11 | H3 | 69.0° | 59.9° |
| C09 | C10 | C11 | H4 | 172.0° | 180.0° |
| C10 | C09 | C16 | H15 | 63.5° | 180.0° |
| C10 | C09 | C16 | H16 | 177.0° | 60.0° |
| C10 | C09 | N08 | H20 | 27.7° | 25.0° |
| C13 | C12 | C14 | C15 | 118.1° | 120.0° |
| C13 | C12 | C15 | C16 | 169.1° | 179.9° |
| C13 | C12 | C11 | H3 | 47.4° | 60.0° |
| C13 | C12 | C11 | H4 | 71.6° | 60.0° |
| C12 | C13 | H5 | H6 | 120.0° | 119.9° |
| C12 | C13 | H5 | H7 | 120.0° | 120.1° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C13 | C12 | C14 | H8 | 62.0° | 180.0° |
| C13 | C12 | C14 | H9 | 58.0° | 60.1° |
| C13 | C12 | C14 | H10 | 178.0° | 60.0° |
| C13 | C12 | C15 | H11 | 48.6° | 60.0° |
| C13 | C12 | C15 | H12 | 70.4° | 60.0° |
| C14 | C12 | C15 | C16 | 72.3° | 60.0° |
| C14 | C12 | C11 | H3 | 165.9° | 180.0° |
| C14 | C12 | C11 | H4 | 46.9° | 60.0° |
| C14 | C12 | C13 | H5 | 61.8° | 60.0° |
| C14 | C12 | C13 | H6 | 178.3° | 60.0° |
| C14 | C12 | C13 | H7 | 58.3° | 179.9° |
| C12 | C14 | H8 | H9 | 120.0° | 120.0° |
| C12 | C14 | H8 | H10 | 120.0° | 120.0° |
| C12 | C14 | H9 | H10 | 120.0° | 120.1° |
| C14 | C12 | C15 | H11 | 167.2° | 180.0° |
| C14 | C12 | C15 | H12 | 48.2° | 60.1° |
| C12 | C15 | C16 | C09 | 53.2° | 60.0° |
| C12 | C15 | C16 | H11 | 120.5° | 120.0° |
| C12 | C15 | C16 | H12 | 120.5° | 120.1° |
| C15 | C12 | C11 | H3 | 72.7° | 60.0° |
| C15 | C12 | C11 | H4 | 168.3° | 180.0° |
| C15 | C12 | C13 | H5 | 56.8° | 180.0° |
| C15 | C12 | C13 | H6 | 63.2° | 60.0° |
| C15 | C12 | C13 | H7 | 176.8° | 59.9° |
| C15 | C12 | C14 | H8 | 56.1° | 60.0° |
| C15 | C12 | C14 | H9 | 176.1° | 60.0° |
| C15 | C12 | C14 | H10 | 63.9° | 180.0° |
| C12 | C15 | H11 | H12 | 118.4° | 120.0° |
| C12 | C15 | C16 | H15 | 67.0° | 180.0° |
| C12 | C15 | C16 | H16 | 173.5° | 60.0° |
| N08 | C09 | C16 | H14 | 120.1° | 120.0° |
| C09 | N08 | C07 | H20 | 180.0° | 180.0° |
| N08 | C09 | C16 | C15 | 177.3° | 180.0° |
| C09 | N08 | C07 | C06 | 179.5° | 180.0° |
| C09 | N08 | C07 | O17 | 0.3° | 0.0° |
| N08 | C09 | C10 | H1 | 57.4° | 59.9° |
| N08 | C09 | C10 | H2 | 61.9° | 60.0° |
| N08 | C09 | C16 | H15 | 57.0° | 60.0° |
| N08 | C09 | C16 | H16 | 62.5° | 60.0° |
| C16 | C09 | N08 | C07 | 85.5° | 85.0° |
| C09 | C16 | C15 | H15 | 120.2° | 120.0° |
| C09 | C16 | C15 | H16 | 120.2° | 120.0° |
| C16 | C09 | C10 | H1 | 64.2° | 60.1° |
| C16 | C09 | C10 | H2 | 176.5° | 180.0° |
| C09 | C16 | C15 | H11 | 67.3° | 60.0° |
| C09 | C16 | C15 | H12 | 173.8° | 179.9° |
| C09 | C16 | H15 | H16 | 119.3° | 120.0° |
| C16 | C09 | N08 | H20 | 94.5° | 95.0° |
| N08 | C07 | C06 | N05 | 16.0° | 0.1° |
| N08 | C07 | C06 | O17 | 179.8° | 180.0° |
| N08 | C07 | C06 | C18 | 164.3° | 180.0° |
| C07 | N08 | C09 | H14 | 34.0° | 35.0° |
| C16 | C15 | H11 | H12 | 118.4° | 120.0° |
| C15 | C16 | C09 | H14 | 62.6° | 60.0° |
| C15 | C16 | H15 | H16 | 119.3° | 120.0° |
| C04 | N05 | C06 | H19 | 180.0° | 180.0° |
| N05 | C04 | C03 | C19 | 179.8° | 180.0° |
| N05 | C04 | C03 | C02 | 180.0° | 180.0° |
| C04 | N05 | C06 | C07 | 179.8° | 180.0° |
| C04 | N05 | C06 | C18 | 0.1° | 0.0° |
| N05 | C04 | C19 | C18 | 0.2° | 0.0° |
| N05 | C04 | C19 | C20 | 180.0° | 180.0° |
| N05 | C04 | C03 | H13 | 0.0° | 0.0° |
| C06 | N05 | C04 | C03 | 179.8° | 180.0° |
| N05 | C06 | C07 | C18 | 179.7° | 179.9° |
| N05 | C06 | C07 | O17 | 163.8° | 180.0° |
| C06 | N05 | C04 | C19 | 0.0° | 0.0° |
| N05 | C06 | C18 | C19 | 0.2° | 0.0° |
| N05 | C06 | C18 | H17 | 179.8° | 180.0° |
| C04 | C03 | C02 | H13 | 180.0° | 180.0° |
| C04 | C03 | C02 | F01 | 179.9° | 179.7° |
| C04 | C03 | C02 | C22 | 0.1° | 0.0° |
| C03 | C04 | C19 | C18 | 180.0° | 180.0° |
| C03 | C04 | C19 | C20 | 0.2° | 0.0° |
| C03 | C04 | N05 | H19 | 0.2° | 0.1° |
| C02 | C03 | C04 | C19 | 0.2° | 0.0° |
| C03 | C02 | F01 | C22 | 180.0° | 179.7° |
| C03 | C02 | C22 | C20 | 0.0° | 0.0° |
| C03 | C02 | C22 | H18 | 179.9° | 180.0° |
| C07 | C06 | C18 | C19 | 179.9° | 180.0° |
| C07 | C06 | C18 | H17 | 0.1° | 0.0° |
| C07 | C06 | N05 | H19 | 0.2° | 0.1° |
| C06 | C07 | N08 | H20 | 0.5° | 0.0° |
| O17 | C07 | C06 | C18 | 15.9° | 0.0° |
| O17 | C07 | N08 | H20 | 179.7° | 180.0° |
| C04 | C19 | C18 | C06 | 0.2° | 0.0° |
| C04 | C19 | C18 | C20 | 179.8° | 180.0° |
| C04 | C19 | C20 | C22 | 0.1° | 0.0° |
| C04 | C19 | C20 | F21 | 179.9° | 180.0° |
| C19 | C04 | C03 | H13 | 179.8° | 180.0° |
| C04 | C19 | C18 | H17 | 179.8° | 180.0° |
| C19 | C04 | N05 | H19 | 180.0° | 179.9° |
| F01 | C02 | C22 | C20 | 180.0° | 179.7° |
| F01 | C02 | C03 | H13 | 0.1° | 0.3° |
| F01 | C02 | C22 | H18 | 0.1° | 0.3° |
| C06 | C18 | C19 | H17 | 180.0° | 180.0° |
| C06 | C18 | C19 | C20 | 180.0° | 180.0° |
| C18 | C06 | N05 | H19 | 179.9° | 180.0° |
| C02 | C22 | C20 | C19 | 0.0° | 0.1° |
| C02 | C22 | C20 | H18 | 180.0° | 180.0° |
| C02 | C22 | C20 | F21 | 180.0° | 180.0° |
| C22 | C02 | C03 | H13 | 179.9° | 180.0° |
| C18 | C19 | C20 | C22 | 179.9° | 179.9° |
| C18 | C19 | C20 | F21 | 0.1° | 0.0° |
| C19 | C20 | C22 | F21 | 180.0° | 179.9° |
| C20 | C19 | C18 | H17 | 0.0° | 0.0° |
| C19 | C20 | C22 | H18 | 180.0° | 180.0° |
| F21 | C20 | C22 | H18 | 0.0° | 0.0° |
| H1 | C10 | C11 | H3 | 170.6° | 180.0° |
| H1 | C10 | C11 | H4 | 51.6° | 59.9° |
| H1 | C10 | C09 | H14 | 176.4° | 179.9° |
| H2 | C10 | C11 | H3 | 51.4° | 60.0° |
| H2 | C10 | C11 | H4 | 67.6° | 60.0° |
| H2 | C10 | C09 | H14 | 57.2° | 60.0° |
| H5 | C13 | H6 | H7 | 120.0° | 120.1° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
| H11 | C15 | C16 | H15 | 172.5° | 60.0° |
| H11 | C15 | C16 | H16 | 52.9° | 180.0° |
| H12 | C15 | C16 | H15 | 53.5° | 60.0° |
| H12 | C15 | C16 | H16 | 66.0° | 60.1° |
| H14 | C09 | C16 | H15 | 177.1° | 60.0° |
| H14 | C09 | C16 | H16 | 57.6° | 180.0° |
| H14 | C09 | N08 | H20 | 146.0° | 145.0° |
