FUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| CL26 | C23 | sing | 1.74Å | 1.77Å | |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.45Å | |
| C24 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| O16 | C08 | doub | 1.22Å | 1.18Å | |
| C23 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| N07 | C08 | sing | 1.35Å | 1.29Å | |
| N07 | N11 | sing | 1.40Å | 1.33Å | |
| C08 | C09 | sing | 1.42Å | 1.40Å | |
| O27 | C18 | doub | 1.22Å | 1.17Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C20 | N19 | sing | 1.40Å | 1.46Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| N11 | C10 | sing | 1.37Å | 1.32Å | |
| C18 | N19 | sing | 1.35Å | 1.45Å | |
| C18 | N17 | sing | 1.35Å | 1.44Å | |
| C09 | C10 | doub | 1.35Å | 1.41Å | |
| C09 | N17 | sing | 1.41Å | 1.45Å | |
| C10 | C13 | sing | 1.51Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N17 | H20 | sing | 0.97Å | 1.00Å | |
| N19 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 120.4° | 120.0° |
| C02 | C03 | C04 | 119.9° | 120.2° |
| C03 | C02 | H3 | 119.8° | 120.0° |
| C02 | C03 | H4 | 120.0° | 119.9° |
| C02 | C01 | C06 | 119.6° | 120.0° |
| C02 | C01 | H2 | 120.2° | 120.0° |
| C01 | C02 | H3 | 119.8° | 120.0° |
| C03 | C04 | C05 | 119.9° | 120.0° |
| C04 | C03 | H4 | 120.1° | 119.9° |
| C03 | C04 | H5 | 120.1° | 120.0° |
| C01 | C06 | C05 | 120.1° | 119.9° |
| C01 | C06 | N07 | 118.6° | 120.1° |
| C06 | C01 | H2 | 120.2° | 120.0° |
| C04 | C05 | C06 | 120.1° | 119.9° |
| C05 | C04 | H5 | 120.1° | 120.0° |
| C04 | C05 | H6 | 120.0° | 120.0° |
| CL26 | C23 | C24 | 119.2° | 119.9° |
| CL26 | C23 | C22 | 121.1° | 119.9° |
| C05 | C06 | N07 | 121.2° | 120.1° |
| C06 | C05 | H6 | 120.0° | 120.1° |
| C06 | N07 | C08 | 121.1° | 126.2° |
| C06 | N07 | N11 | 128.5° | 126.1° |
| C23 | C24 | C25 | 119.2° | 120.0° |
| C24 | C23 | C22 | 119.8° | 120.1° |
| C23 | C24 | H18 | 120.4° | 120.0° |
| C24 | C25 | C20 | 122.0° | 120.0° |
| C25 | C24 | H18 | 120.4° | 120.0° |
| C24 | C25 | H19 | 119.0° | 120.0° |
| O16 | C08 | N07 | 125.3° | 126.1° |
| O16 | C08 | C09 | 126.2° | 126.1° |
| C23 | C22 | C21 | 120.8° | 120.1° |
| C23 | C22 | H17 | 119.6° | 120.0° |
| C25 | C20 | C21 | 118.3° | 119.9° |
| C25 | C20 | N19 | 123.3° | 120.1° |
| C20 | C25 | H19 | 119.0° | 120.0° |
| C08 | N07 | N11 | 110.4° | 107.7° |
| N07 | C08 | C09 | 108.4° | 107.7° |
| N07 | N11 | C12 | 126.3° | 125.9° |
| N07 | N11 | C10 | 109.4° | 108.2° |
| C08 | C09 | C10 | 104.2° | 108.0° |
| C08 | C09 | N17 | 126.7° | 126.0° |
| O27 | C18 | N19 | 121.8° | 120.0° |
| O27 | C18 | N17 | 114.8° | 120.0° |
| C22 | C21 | C20 | 119.9° | 119.9° |
| C22 | C21 | H1 | 120.1° | 120.0° |
| C21 | C22 | H17 | 119.6° | 120.0° |
| C21 | C20 | N19 | 118.4° | 120.1° |
| C20 | C21 | H1 | 120.0° | 120.0° |
| C20 | N19 | C18 | 124.1° | 120.0° |
| C20 | N19 | H21 | 117.9° | 120.0° |
| C12 | N11 | C10 | 124.3° | 125.9° |
| N11 | C12 | H7 | 109.5° | 109.5° |
| N11 | C12 | H8 | 109.5° | 109.5° |
| N11 | C12 | H9 | 109.4° | 109.4° |
| N11 | C10 | C09 | 107.6° | 108.3° |
| N11 | C10 | C13 | 126.3° | 125.9° |
| N19 | C18 | N17 | 123.4° | 120.0° |
| C18 | N19 | H21 | 118.0° | 120.0° |
| C18 | N17 | C09 | 110.4° | 120.0° |
| C18 | N17 | H20 | 124.8° | 120.0° |
| C10 | C09 | N17 | 129.0° | 126.0° |
| C09 | C10 | C13 | 126.1° | 125.8° |
| C09 | N17 | H20 | 124.8° | 120.0° |
| C10 | C13 | C15 | 111.9° | 109.5° |
| C10 | C13 | C14 | 110.1° | 109.5° |
| C10 | C13 | H10 | 108.1° | 109.5° |
| C15 | C13 | C14 | 110.3° | 109.5° |
| C15 | C13 | H10 | 108.2° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.4° | 109.5° |
| C13 | C15 | H16 | 109.5° | 109.4° |
| C14 | C13 | H10 | 108.1° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.4° |
| C13 | C14 | H12 | 109.5° | 109.4° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.5° | 109.4° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.4° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.4° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H3 | 180.0° | 180.0° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C03 | C02 | C01 | C06 | 0.6° | 0.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | H2 | 179.5° | 179.8° |
| C02 | C03 | C04 | H5 | 179.8° | 179.9° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C01 | C06 | H2 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 1.2° | 0.1° |
| C02 | C01 | C06 | N07 | 178.8° | 179.7° |
| C01 | C02 | C03 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.8° | 0.1° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | H6 | 179.2° | 179.9° |
| C01 | C06 | C05 | C04 | 1.3° | 0.1° |
| C01 | C06 | C05 | N07 | 177.6° | 179.7° |
| C01 | C06 | N07 | C08 | 81.1° | 47.9° |
| C01 | C06 | N07 | N11 | 99.1° | 132.1° |
| C06 | C01 | C02 | H3 | 179.5° | 180.0° |
| C01 | C06 | C05 | H6 | 178.6° | 180.0° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 178.9° | 179.8° |
| C05 | C04 | C03 | H4 | 179.8° | 179.9° |
| CL26 | C23 | C24 | C22 | 179.7° | 179.9° |
| CL26 | C23 | C24 | C25 | 179.8° | 179.8° |
| CL26 | C23 | C22 | C21 | 179.4° | 180.0° |
| CL26 | C23 | C22 | H17 | 0.6° | 0.1° |
| CL26 | C23 | C24 | H18 | 0.2° | 0.0° |
| C05 | C06 | N07 | C08 | 96.5° | 131.8° |
| C05 | C06 | N07 | N11 | 83.3° | 48.3° |
| C05 | C06 | C01 | H2 | 178.8° | 179.7° |
| C06 | C05 | C04 | H5 | 179.2° | 179.9° |
| C06 | N07 | C08 | O16 | 0.2° | 0.2° |
| C06 | N07 | C08 | N11 | 179.9° | 180.0° |
| C06 | N07 | C08 | C09 | 179.9° | 180.0° |
| C06 | N07 | N11 | C12 | 0.3° | 0.0° |
| C06 | N07 | N11 | C10 | 179.8° | 180.0° |
| N07 | C06 | C01 | H2 | 1.2° | 0.1° |
| N07 | C06 | C05 | H6 | 1.1° | 0.4° |
| C23 | C24 | C25 | H18 | 180.0° | 179.7° |
| C23 | C24 | C25 | C20 | 0.3° | 0.3° |
| C24 | C23 | C22 | C21 | 0.3° | 0.1° |
| C24 | C23 | C22 | H17 | 179.7° | 180.0° |
| C23 | C24 | C25 | H19 | 179.7° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.3° |
| C24 | C25 | C20 | H19 | 180.0° | 179.8° |
| C24 | C25 | C20 | C21 | 0.9° | 0.1° |
| C24 | C25 | C20 | N19 | 178.6° | 180.0° |
| O16 | C08 | N07 | C09 | 179.9° | 179.8° |
| O16 | C08 | N07 | N11 | 179.9° | 179.8° |
| O16 | C08 | C09 | C10 | 179.6° | 179.8° |
| O16 | C08 | C09 | N17 | 1.6° | 0.2° |
| C23 | C22 | C21 | H17 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.9° | 0.2° |
| C23 | C22 | C21 | H1 | 179.1° | 179.9° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C25 | C20 | C21 | C22 | 1.2° | 0.3° |
| C25 | C20 | C21 | N19 | 177.8° | 179.9° |
| C25 | C20 | N19 | C18 | 5.1° | 35.8° |
| C25 | C20 | C21 | H1 | 178.8° | 180.0° |
| C20 | C25 | C24 | H18 | 179.7° | 180.0° |
| C25 | C20 | N19 | H21 | 174.9° | 144.2° |
| C08 | N07 | N11 | C12 | 179.5° | 179.9° |
| C08 | N07 | N11 | C10 | 0.4° | 0.0° |
| N07 | C08 | C09 | C10 | 0.3° | 0.0° |
| N07 | C08 | C09 | N17 | 178.2° | 180.0° |
| N11 | N07 | C08 | C09 | 0.1° | 0.0° |
| N07 | N11 | C12 | C10 | 179.9° | 179.9° |
| N07 | N11 | C10 | C09 | 0.5° | 0.0° |
| N07 | N11 | C10 | C13 | 179.9° | 180.0° |
| N07 | N11 | C12 | H7 | 180.0° | 2.6° |
| N07 | N11 | C12 | H8 | 60.0° | 122.6° |
| N07 | N11 | C12 | H9 | 60.0° | 117.5° |
| C08 | C09 | C10 | N11 | 0.5° | 0.0° |
| C08 | C09 | N17 | C18 | 74.0° | 54.6° |
| C08 | C09 | C10 | N17 | 177.9° | 180.0° |
| C08 | C09 | C10 | C13 | 179.9° | 179.9° |
| C08 | C09 | N17 | H20 | 106.0° | 125.3° |
| O27 | C18 | N19 | C20 | 2.6° | 4.3° |
| O27 | C18 | N19 | N17 | 179.3° | 180.0° |
| O27 | C18 | N17 | C09 | 0.0° | 5.3° |
| O27 | C18 | N17 | H20 | 180.0° | 174.8° |
| O27 | C18 | N19 | H21 | 177.4° | 175.7° |
| C22 | C21 | C20 | H1 | 180.0° | 179.7° |
| C22 | C21 | C20 | N19 | 179.0° | 179.8° |
| C21 | C20 | N19 | C18 | 172.6° | 144.1° |
| C20 | C21 | C22 | H17 | 179.1° | 179.7° |
| C21 | C20 | C25 | H19 | 179.1° | 179.7° |
| C21 | C20 | N19 | H21 | 7.4° | 35.9° |
| C20 | N19 | C18 | H21 | 180.0° | 180.0° |
| C20 | N19 | C18 | N17 | 178.1° | 175.7° |
| N19 | C20 | C21 | H1 | 1.0° | 0.1° |
| N19 | C20 | C25 | H19 | 1.4° | 0.2° |
| C12 | N11 | C10 | C09 | 179.4° | 180.0° |
| C12 | N11 | C10 | C13 | 0.0° | 0.0° |
| N11 | C12 | H7 | H8 | 120.0° | 120.0° |
| N11 | C12 | H7 | H9 | 120.0° | 120.0° |
| N11 | C12 | H8 | H9 | 120.0° | 119.9° |
| N11 | C10 | C09 | C13 | 179.4° | 180.0° |
| N11 | C10 | C09 | N17 | 178.4° | 180.0° |
| N11 | C10 | C13 | C15 | 115.4° | 60.0° |
| N11 | C10 | C13 | C14 | 121.6° | 60.0° |
| C10 | N11 | C12 | H7 | 0.1° | 177.5° |
| C10 | N11 | C12 | H8 | 119.9° | 57.5° |
| C10 | N11 | C12 | H9 | 120.1° | 62.5° |
| N11 | C10 | C13 | H10 | 3.6° | 180.0° |
| N19 | C18 | N17 | C09 | 179.3° | 174.7° |
| N19 | C18 | N17 | H20 | 0.7° | 5.2° |
| C18 | N17 | C09 | C10 | 103.5° | 125.3° |
| C18 | N17 | C09 | H20 | 180.0° | 179.9° |
| N17 | C18 | N19 | H21 | 1.9° | 4.3° |
| C09 | C10 | C13 | C15 | 65.4° | 120.0° |
| C09 | C10 | C13 | C14 | 57.7° | 120.0° |
| C09 | C10 | C13 | H10 | 175.6° | 0.0° |
| C10 | C09 | N17 | H20 | 76.5° | 54.8° |
| N17 | C09 | C10 | C13 | 2.2° | 0.0° |
| C10 | C13 | C15 | C14 | 122.9° | 120.0° |
| C10 | C13 | C15 | H10 | 119.0° | 120.0° |
| C10 | C13 | C14 | H10 | 117.9° | 120.0° |
| C10 | C13 | C14 | H11 | 180.0° | 59.9° |
| C10 | C13 | C14 | H12 | 60.0° | 59.9° |
| C10 | C13 | C14 | H13 | 60.0° | 179.9° |
| C10 | C13 | C15 | H14 | 180.0° | 60.0° |
| C10 | C13 | C15 | H15 | 60.0° | 180.0° |
| C10 | C13 | C15 | H16 | 60.0° | 60.0° |
| C15 | C13 | C14 | H10 | 118.1° | 120.0° |
| C15 | C13 | C14 | H11 | 56.1° | 179.9° |
| C15 | C13 | C14 | H12 | 64.0° | 60.1° |
| C15 | C13 | C14 | H13 | 176.1° | 60.0° |
| C13 | C15 | H14 | H15 | 120.0° | 120.0° |
| C13 | C15 | H14 | H16 | 120.0° | 119.9° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 119.9° |
| C13 | C14 | H11 | H13 | 120.0° | 120.1° |
| C13 | C14 | H12 | H13 | 120.0° | 120.1° |
| C14 | C13 | C15 | H14 | 57.1° | 180.0° |
| C14 | C13 | C15 | H15 | 177.0° | 60.0° |
| C14 | C13 | C15 | H16 | 62.9° | 60.1° |
| H1 | C21 | C22 | H17 | 0.9° | 0.0° |
| H2 | C01 | C02 | H3 | 0.5° | 0.2° |
| H3 | C02 | C03 | H4 | 0.0° | 0.0° |
| H4 | C03 | C04 | H5 | 0.2° | 0.1° |
| H5 | C04 | C05 | H6 | 0.8° | 0.0° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | C14 | H11 | 62.0° | 60.1° |
| H10 | C13 | C14 | H12 | 177.9° | 180.0° |
| H10 | C13 | C14 | H13 | 58.0° | 60.0° |
| H10 | C13 | C15 | H14 | 61.0° | 60.0° |
| H10 | C13 | C15 | H15 | 59.0° | 60.0° |
| H10 | C13 | C15 | H16 | 179.0° | 180.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H18 | C24 | C25 | H19 | 0.3° | 0.2° |
