U57
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.58Å | |
| C13 | C09 | sing | 1.53Å | 1.55Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| C16 | C09 | sing | 1.53Å | 1.54Å | |
| C09 | N06 | sing | 1.46Å | 1.48Å | |
| N08 | C07 | sing | 1.38Å | 1.38Å | |
| N05 | C07 | doub | 1.33Å | 1.34Å | Aromatic |
| N05 | C03 | sing | 1.32Å | 1.36Å | Aromatic |
| N06 | C03 | sing | 1.38Å | 1.37Å | |
| C07 | N04 | sing | 1.32Å | 1.34Å | Aromatic |
| C03 | C02 | doub | 1.42Å | 1.40Å | Aromatic |
| N04 | C01 | doub | 1.34Å | 1.33Å | Aromatic |
| C02 | C01 | sing | 1.42Å | 1.40Å | Aromatic |
| C02 | N17 | sing | 1.33Å | 1.36Å | Aromatic |
| C01 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.35Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| C19 | F21 | sing | 1.35Å | 1.34Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| N06 | H17 | sing | 0.97Å | 1.00Å | |
| N08 | H18 | sing | 0.97Å | 1.00Å | |
| N08 | H19 | sing | 0.97Å | 1.00Å | |
| O14 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C12 | C11 | 111.6° | 109.5° |
| C15 | C12 | H3 | 108.9° | 109.5° |
| C15 | C12 | H4 | 108.9° | 109.5° |
| C12 | C15 | H7 | 109.5° | 109.4° |
| C12 | C15 | H8 | 109.5° | 109.5° |
| C12 | C15 | H9 | 109.5° | 109.5° |
| C12 | C11 | C10 | 110.9° | 109.5° |
| C12 | C11 | H1 | 109.1° | 109.5° |
| C12 | C11 | H2 | 109.1° | 109.4° |
| C11 | C12 | H3 | 108.9° | 109.4° |
| C11 | C12 | H4 | 108.9° | 109.5° |
| C11 | C10 | C09 | 118.4° | 109.4° |
| C10 | C11 | H1 | 109.1° | 109.5° |
| C10 | C11 | H2 | 109.1° | 109.4° |
| C11 | C10 | H13 | 107.2° | 109.5° |
| C11 | C10 | H14 | 107.2° | 109.4° |
| C10 | C09 | C13 | 108.8° | 109.4° |
| C10 | C09 | C16 | 107.9° | 109.5° |
| C10 | C09 | N06 | 106.5° | 109.5° |
| C09 | C10 | H13 | 107.2° | 109.5° |
| C09 | C10 | H14 | 107.2° | 109.5° |
| C09 | C13 | O14 | 111.6° | 109.5° |
| C13 | C09 | C16 | 113.9° | 109.5° |
| C13 | C09 | N06 | 110.7° | 109.5° |
| C09 | C13 | H5 | 108.9° | 109.5° |
| C09 | C13 | H6 | 108.9° | 109.5° |
| O14 | C13 | H5 | 109.0° | 109.5° |
| O14 | C13 | H6 | 108.9° | 109.4° |
| C13 | O14 | H20 | 109.5° | 114.0° |
| C16 | C09 | N06 | 108.6° | 109.5° |
| C09 | C16 | H10 | 109.5° | 109.5° |
| C09 | C16 | H11 | 109.5° | 109.4° |
| C09 | C16 | H12 | 109.5° | 109.5° |
| C09 | N06 | C03 | 138.1° | 120.0° |
| C09 | N06 | H17 | 101.9° | 120.0° |
| N08 | C07 | N05 | 118.7° | 118.7° |
| N08 | C07 | N04 | 118.7° | 118.7° |
| C07 | N08 | H18 | 109.5° | 120.0° |
| C07 | N08 | H19 | 109.5° | 120.0° |
| C07 | N05 | C03 | 119.8° | 121.5° |
| N05 | C07 | N04 | 122.6° | 122.6° |
| N05 | C03 | N06 | 113.1° | 120.8° |
| N05 | C03 | C02 | 120.8° | 118.4° |
| N06 | C03 | C02 | 126.0° | 120.8° |
| C03 | N06 | H17 | 101.9° | 120.0° |
| C07 | N04 | C01 | 118.3° | 120.4° |
| C03 | C02 | C01 | 115.0° | 118.0° |
| C03 | C02 | N17 | 124.6° | 121.8° |
| N04 | C01 | C02 | 123.5° | 119.1° |
| N04 | C01 | C20 | 118.1° | 122.0° |
| C01 | C02 | N17 | 120.4° | 120.3° |
| C02 | C01 | C20 | 118.4° | 118.9° |
| C02 | N17 | C18 | 119.7° | 121.2° |
| C01 | C20 | C19 | 120.6° | 118.1° |
| C01 | C20 | H16 | 119.7° | 120.9° |
| N17 | C18 | C19 | 122.6° | 121.6° |
| N17 | C18 | H15 | 118.7° | 119.1° |
| C20 | C19 | C18 | 118.3° | 119.9° |
| C20 | C19 | F21 | 120.8° | 120.0° |
| C19 | C20 | H16 | 119.7° | 121.0° |
| C18 | C19 | F21 | 120.9° | 120.1° |
| C19 | C18 | H15 | 118.7° | 119.2° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.5° | 109.5° |
| H7 | C15 | H9 | 109.4° | 109.4° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C16 | H11 | 109.4° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H18 | N08 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C12 | C11 | H3 | 120.3° | 120.0° |
| C15 | C12 | C11 | H4 | 120.3° | 120.1° |
| C15 | C12 | C11 | C10 | 171.8° | 180.0° |
| C15 | C12 | C11 | H1 | 51.6° | 60.0° |
| C15 | C12 | C11 | H2 | 67.9° | 60.1° |
| C15 | C12 | H3 | H4 | 119.0° | 120.0° |
| C12 | C15 | H7 | H8 | 120.0° | 120.0° |
| C12 | C15 | H7 | H9 | 120.0° | 120.0° |
| C12 | C15 | H8 | H9 | 120.0° | 120.1° |
| C12 | C11 | C10 | H1 | 120.2° | 120.1° |
| C12 | C11 | C10 | H2 | 120.2° | 119.9° |
| C12 | C11 | C10 | C09 | 167.0° | 180.0° |
| C12 | C11 | H1 | H2 | 119.3° | 120.0° |
| C11 | C12 | H3 | H4 | 119.0° | 120.0° |
| C11 | C12 | C15 | H7 | 180.0° | 60.0° |
| C11 | C12 | C15 | H8 | 60.0° | 60.0° |
| C11 | C12 | C15 | H9 | 60.0° | 180.0° |
| C12 | C11 | C10 | H13 | 45.8° | 60.0° |
| C12 | C11 | C10 | H14 | 71.7° | 60.0° |
| C11 | C10 | C09 | H13 | 121.3° | 120.0° |
| C11 | C10 | C09 | H14 | 121.3° | 120.0° |
| C11 | C10 | C09 | C13 | 154.0° | 60.0° |
| C11 | C10 | C09 | C16 | 82.0° | 60.0° |
| C11 | C10 | C09 | N06 | 34.5° | 180.0° |
| C10 | C11 | H1 | H2 | 119.4° | 120.0° |
| C10 | C11 | C12 | H3 | 67.9° | 60.0° |
| C10 | C11 | C12 | H4 | 51.5° | 59.9° |
| C11 | C10 | H13 | H14 | 116.0° | 120.0° |
| C10 | C09 | C13 | C16 | 120.5° | 120.0° |
| C10 | C09 | C13 | N06 | 116.8° | 120.0° |
| C10 | C09 | C13 | O14 | 173.3° | 60.0° |
| C10 | C09 | C16 | N06 | 115.1° | 120.0° |
| C10 | C09 | N06 | C03 | 63.0° | 180.0° |
| C09 | C10 | C11 | H1 | 72.8° | 60.0° |
| C09 | C10 | C11 | H2 | 46.8° | 60.0° |
| C10 | C09 | C13 | H5 | 52.9° | 60.0° |
| C10 | C09 | C13 | H6 | 66.4° | 180.0° |
| C10 | C09 | C16 | H10 | 180.0° | 60.0° |
| C10 | C09 | C16 | H11 | 60.0° | 60.0° |
| C10 | C09 | C16 | H12 | 60.0° | 180.0° |
| C09 | C10 | H13 | H14 | 116.0° | 120.0° |
| C10 | C09 | N06 | H17 | 173.6° | 0.0° |
| C09 | C13 | O14 | H5 | 120.3° | 120.1° |
| C09 | C13 | O14 | H6 | 120.3° | 120.0° |
| C13 | C09 | C16 | N06 | 123.9° | 120.0° |
| C13 | C09 | N06 | C03 | 55.2° | 60.0° |
| C09 | C13 | H5 | H6 | 119.0° | 120.0° |
| C13 | C09 | C16 | H10 | 59.0° | 60.0° |
| C13 | C09 | C16 | H11 | 60.9° | 180.0° |
| C13 | C09 | C16 | H12 | 179.1° | 60.1° |
| C13 | C09 | C10 | H13 | 32.7° | 180.0° |
| C13 | C09 | C10 | H14 | 84.8° | 60.0° |
| C13 | C09 | N06 | H17 | 68.2° | 119.9° |
| C09 | C13 | O14 | H20 | 180.0° | 180.0° |
| O14 | C13 | C09 | C16 | 66.3° | 180.0° |
| O14 | C13 | C09 | N06 | 56.5° | 59.9° |
| O14 | C13 | H5 | H6 | 119.1° | 119.9° |
| C16 | C09 | N06 | C03 | 179.0° | 60.0° |
| C16 | C09 | C13 | H5 | 173.4° | 59.9° |
| C16 | C09 | C13 | H6 | 54.0° | 60.0° |
| C09 | C16 | H10 | H11 | 120.0° | 119.9° |
| C09 | C16 | H10 | H12 | 120.0° | 120.0° |
| C09 | C16 | H11 | H12 | 120.0° | 120.0° |
| C16 | C09 | C10 | H13 | 156.8° | 60.0° |
| C16 | C09 | C10 | H14 | 39.3° | 180.0° |
| C16 | C09 | N06 | H17 | 57.5° | 120.1° |
| C09 | N06 | C03 | N05 | 5.1° | 0.0° |
| C09 | N06 | C03 | H17 | 123.4° | 179.9° |
| C09 | N06 | C03 | C02 | 175.3° | 180.0° |
| N06 | C09 | C13 | H5 | 63.8° | 180.0° |
| N06 | C09 | C13 | H6 | 176.8° | 60.0° |
| N06 | C09 | C16 | H10 | 64.9° | 180.0° |
| N06 | C09 | C16 | H11 | 175.1° | 60.0° |
| N06 | C09 | C16 | H12 | 55.1° | 60.0° |
| N06 | C09 | C10 | H13 | 86.7° | 60.0° |
| N06 | C09 | C10 | H14 | 155.8° | 60.0° |
| N08 | C07 | N05 | N04 | 179.9° | 179.9° |
| N08 | C07 | N05 | C03 | 179.9° | 179.7° |
| N08 | C07 | N04 | C01 | 180.0° | 180.0° |
| C07 | N08 | H18 | H19 | 120.0° | 179.9° |
| C07 | N05 | C03 | N06 | 179.8° | 179.7° |
| C07 | N05 | C03 | C02 | 0.2° | 0.4° |
| N05 | C07 | N04 | C01 | 0.1° | 0.1° |
| N05 | C07 | N08 | H18 | 0.0° | 179.9° |
| N05 | C07 | N08 | H19 | 120.0° | 0.0° |
| N05 | C03 | N06 | C02 | 179.6° | 179.9° |
| C03 | N05 | C07 | N04 | 0.0° | 0.4° |
| N05 | C03 | C02 | C01 | 0.2° | 0.1° |
| N05 | C03 | C02 | N17 | 179.9° | 180.0° |
| N05 | C03 | N06 | H17 | 128.5° | 179.9° |
| N06 | C03 | C02 | C01 | 179.8° | 180.0° |
| N06 | C03 | C02 | N17 | 0.4° | 0.1° |
| C07 | N04 | C01 | C02 | 0.0° | 0.2° |
| C07 | N04 | C01 | C20 | 179.9° | 180.0° |
| N04 | C07 | N08 | H18 | 179.9° | 0.1° |
| N04 | C07 | N08 | H19 | 59.9° | 180.0° |
| C03 | C02 | C01 | N04 | 0.1° | 0.2° |
| C03 | C02 | C01 | N17 | 179.9° | 179.9° |
| C03 | C02 | C01 | C20 | 179.8° | 180.0° |
| C03 | C02 | N17 | C18 | 179.9° | 179.9° |
| C02 | C03 | N06 | H17 | 51.9° | 0.1° |
| N04 | C01 | C02 | C20 | 179.9° | 179.8° |
| N04 | C01 | C02 | N17 | 180.0° | 179.7° |
| N04 | C01 | C20 | C19 | 179.9° | 179.8° |
| N04 | C01 | C20 | H16 | 0.0° | 0.2° |
| C01 | C02 | N17 | C18 | 0.0° | 0.0° |
| C02 | C01 | C20 | C19 | 0.1° | 0.0° |
| C02 | C01 | C20 | H16 | 179.9° | 180.0° |
| N17 | C02 | C01 | C20 | 0.1° | 0.1° |
| C02 | N17 | C18 | C19 | 0.0° | 0.0° |
| C02 | N17 | C18 | H15 | 180.0° | 180.0° |
| C01 | C20 | C19 | H16 | 180.0° | 180.0° |
| C01 | C20 | C19 | C18 | 0.1° | 0.1° |
| C01 | C20 | C19 | F21 | 179.9° | 180.0° |
| N17 | C18 | C19 | C20 | 0.1° | 0.1° |
| N17 | C18 | C19 | H15 | 180.0° | 179.9° |
| N17 | C18 | C19 | F21 | 180.0° | 179.9° |
| C20 | C19 | C18 | F21 | 180.0° | 180.0° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| C18 | C19 | C20 | H16 | 179.9° | 179.9° |
| F21 | C19 | C18 | H15 | 0.0° | 0.0° |
| F21 | C19 | C20 | H16 | 0.1° | 0.1° |
| H1 | C11 | C12 | H3 | 171.9° | 60.0° |
| H1 | C11 | C12 | H4 | 68.7° | 180.0° |
| H1 | C11 | C10 | H13 | 166.0° | 180.0° |
| H1 | C11 | C10 | H14 | 48.5° | 60.0° |
| H2 | C11 | C12 | H3 | 52.3° | 179.9° |
| H2 | C11 | C12 | H4 | 171.7° | 60.0° |
| H2 | C11 | C10 | H13 | 74.5° | 60.0° |
| H2 | C11 | C10 | H14 | 168.1° | 180.0° |
| H3 | C12 | C15 | H7 | 59.7° | 180.0° |
| H3 | C12 | C15 | H8 | 60.3° | 60.0° |
| H3 | C12 | C15 | H9 | 179.7° | 60.1° |
| H4 | C12 | C15 | H7 | 59.7° | 60.0° |
| H4 | C12 | C15 | H8 | 179.7° | 180.0° |
| H4 | C12 | C15 | H9 | 60.3° | 60.0° |
| H5 | C13 | O14 | H20 | 59.7° | 59.9° |
| H6 | C13 | O14 | H20 | 59.7° | 60.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C16 | H11 | H12 | 120.0° | 120.1° |
