YDF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C01 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | sing | 1.47Å | 1.50Å | |
| C13 | O15 | doub | 1.22Å | 1.19Å | |
| C17 | C16 | sing | 1.50Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C14 | sing | 1.47Å | 1.52Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | O22 | doub | 1.21Å | 1.19Å | |
| C24 | C27 | sing | 1.53Å | 1.54Å | |
| C24 | N10 | sing | 1.46Å | 1.46Å | |
| C26 | N07 | sing | 1.46Å | 1.45Å | |
| C01 | C02 | doub | 1.40Å | 1.51Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.53Å | Aromatic |
| C02 | C03 | sing | 1.37Å | 1.50Å | Aromatic |
| C03 | C04 | doub | 1.40Å | 1.53Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.51Å | Aromatic |
| C04 | N07 | sing | 1.38Å | 1.67Å | |
| C05 | C06 | doub | 1.40Å | 1.59Å | Aromatic |
| C05 | C11 | sing | 1.47Å | 1.32Å | |
| C06 | C12 | sing | 1.51Å | 1.53Å | |
| C08 | C09 | sing | 1.50Å | 1.51Å | |
| C08 | O25 | doub | 1.21Å | 1.18Å | |
| C09 | N10 | sing | 1.46Å | 1.17Å | |
| C11 | N10 | sing | 1.33Å | 1.36Å | |
| C11 | O23 | doub | 1.22Å | 1.18Å | |
| C14 | C16 | doub | 1.37Å | 1.52Å | |
| C16 | O21 | sing | 1.34Å | 1.39Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C27 | F28 | sing | 1.40Å | 1.37Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.08Å | 1.08Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| O21 | H24 | sing | 0.97Å | 0.95Å | |
| C08 | N07 | sing | 1.33Å | 1.68Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C13 | C14 | 124.6° | 120.0° |
| C01 | C13 | O15 | 115.4° | 120.0° |
| C13 | C01 | C02 | 113.8° | 120.1° |
| C13 | C01 | C06 | 121.8° | 120.1° |
| C14 | C13 | O15 | 120.0° | 120.0° |
| C13 | C14 | C20 | 121.0° | 120.0° |
| C13 | C14 | C16 | 119.4° | 120.0° |
| C16 | C17 | C18 | 112.5° | 111.0° |
| C17 | C16 | C14 | 117.2° | 122.6° |
| C17 | C16 | O21 | 120.5° | 118.7° |
| C16 | C17 | H1 | 108.7° | 109.1° |
| C16 | C17 | H2 | 108.7° | 109.2° |
| C17 | C18 | C19 | 113.4° | 109.3° |
| C18 | C17 | H1 | 108.7° | 109.1° |
| C18 | C17 | H2 | 108.7° | 109.2° |
| C17 | C18 | H17 | 108.5° | 109.5° |
| C17 | C18 | H18 | 108.5° | 109.6° |
| C14 | C20 | C19 | 116.9° | 117.7° |
| C14 | C20 | O22 | 121.2° | 121.1° |
| C20 | C14 | C16 | 119.0° | 120.0° |
| C19 | C20 | O22 | 121.9° | 121.2° |
| C20 | C19 | C18 | 112.4° | 107.4° |
| C20 | C19 | H19 | 108.7° | 109.9° |
| C20 | C19 | H20 | 108.7° | 109.9° |
| C27 | C24 | N10 | 117.0° | 109.4° |
| C24 | C27 | F28 | 115.9° | 109.5° |
| C27 | C24 | H3 | 107.6° | 109.5° |
| C27 | C24 | H4 | 107.6° | 109.4° |
| C24 | C27 | H21 | 107.9° | 109.5° |
| C24 | C27 | H22 | 107.9° | 109.5° |
| C24 | N10 | C09 | 104.9° | 119.3° |
| C24 | N10 | C11 | 112.5° | 119.3° |
| N10 | C24 | H3 | 107.6° | 109.5° |
| N10 | C24 | H4 | 107.6° | 109.5° |
| C26 | N07 | C04 | 116.0° | 117.2° |
| N07 | C26 | H5 | 109.5° | 109.4° |
| N07 | C26 | H6 | 109.5° | 109.4° |
| N07 | C26 | H7 | 109.4° | 109.5° |
| C26 | N07 | C08 | 118.1° | 117.2° |
| C02 | C01 | C06 | 124.3° | 119.8° |
| C01 | C02 | C03 | 116.7° | 119.9° |
| C01 | C02 | H8 | 121.6° | 120.1° |
| C01 | C06 | C05 | 119.8° | 120.4° |
| C01 | C06 | C12 | 114.2° | 119.8° |
| C02 | C03 | C04 | 120.0° | 120.9° |
| C03 | C02 | H8 | 121.7° | 120.0° |
| C02 | C03 | H9 | 120.0° | 119.5° |
| C03 | C04 | C05 | 126.1° | 119.5° |
| C03 | C04 | N07 | 110.3° | 117.1° |
| C04 | C03 | H9 | 120.0° | 119.6° |
| C05 | C04 | N07 | 123.6° | 123.4° |
| C04 | C05 | C06 | 113.2° | 119.4° |
| C04 | C05 | C11 | 124.8° | 123.1° |
| C04 | N07 | C08 | 125.8° | 125.6° |
| C06 | C05 | C11 | 122.1° | 117.5° |
| C05 | C06 | C12 | 126.0° | 119.8° |
| C05 | C11 | N10 | 134.7° | 124.5° |
| C05 | C11 | O23 | 115.0° | 117.7° |
| C06 | C12 | H12 | 109.5° | 109.4° |
| C06 | C12 | H13 | 109.5° | 109.5° |
| C06 | C12 | H14 | 109.5° | 109.5° |
| C09 | C08 | O25 | 121.5° | 119.0° |
| C08 | C09 | N10 | 128.9° | 108.8° |
| C08 | C09 | H11 | 104.4° | 109.6° |
| C09 | C08 | N07 | 119.4° | 122.0° |
| C08 | C09 | H10 | 104.4° | 109.5° |
| O25 | C08 | N07 | 119.0° | 119.0° |
| C09 | N10 | C11 | 142.4° | 121.4° |
| N10 | C09 | H11 | 104.4° | 109.6° |
| N10 | C09 | H10 | 104.4° | 109.6° |
| N10 | C11 | O23 | 110.3° | 117.7° |
| C14 | C16 | O21 | 121.1° | 118.7° |
| C16 | O21 | H24 | 109.5° | 117.0° |
| C19 | C18 | H17 | 108.5° | 109.5° |
| C19 | C18 | H18 | 108.5° | 109.5° |
| C18 | C19 | H19 | 108.7° | 109.8° |
| C18 | C19 | H20 | 108.7° | 109.9° |
| F28 | C27 | H21 | 107.9° | 109.4° |
| F28 | C27 | H22 | 107.9° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.1° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H5 | C26 | H6 | 109.5° | 109.5° |
| H5 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H11 | C09 | H10 | 109.5° | 109.7° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.6° |
| H19 | C19 | H20 | 109.5° | 109.9° |
| H21 | C27 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C13 | C14 | O15 | 178.7° | 179.8° |
| C01 | C13 | C14 | C20 | 11.8° | 67.0° |
| C13 | C01 | C02 | C06 | 175.3° | 179.7° |
| C13 | C01 | C02 | C03 | 176.8° | 179.9° |
| C13 | C01 | C06 | C05 | 176.8° | 179.7° |
| C13 | C01 | C06 | C12 | 4.1° | 0.1° |
| C01 | C13 | C14 | C16 | 177.4° | 113.1° |
| C13 | C01 | C02 | H8 | 3.1° | 0.2° |
| C13 | C14 | C16 | C17 | 164.0° | 179.5° |
| C13 | C14 | C20 | C16 | 170.8° | 179.9° |
| C13 | C14 | C20 | C19 | 164.7° | 168.2° |
| C13 | C14 | C20 | O22 | 15.5° | 11.8° |
| C14 | C13 | C01 | C02 | 96.3° | 5.5° |
| C14 | C13 | C01 | C06 | 88.2° | 174.3° |
| C13 | C14 | C16 | O21 | 3.7° | 0.5° |
| O15 | C13 | C14 | C20 | 169.4° | 113.2° |
| O15 | C13 | C01 | C02 | 82.5° | 174.3° |
| O15 | C13 | C01 | C06 | 93.0° | 5.9° |
| O15 | C13 | C14 | C16 | 1.4° | 66.7° |
| C16 | C17 | C18 | H1 | 120.4° | 120.3° |
| C16 | C17 | C18 | H2 | 120.5° | 120.4° |
| C17 | C16 | C14 | C20 | 25.0° | 0.6° |
| C17 | C16 | C14 | O21 | 167.7° | 180.0° |
| C16 | C17 | C18 | C19 | 53.4° | 53.4° |
| C16 | C17 | H1 | H2 | 118.6° | 119.2° |
| C16 | C17 | C18 | H17 | 174.0° | 173.3° |
| C16 | C17 | C18 | H18 | 67.1° | 66.5° |
| C17 | C16 | O21 | H24 | 164.6° | 178.3° |
| C17 | C18 | C19 | C20 | 53.9° | 63.3° |
| C18 | C17 | C16 | C14 | 13.6° | 22.0° |
| C18 | C17 | C16 | O21 | 154.2° | 158.0° |
| C17 | C18 | C19 | H17 | 120.6° | 119.9° |
| C17 | C18 | C19 | H18 | 120.6° | 120.0° |
| C18 | C17 | H1 | H2 | 118.6° | 119.3° |
| C17 | C18 | H17 | H18 | 118.2° | 120.2° |
| C17 | C18 | C19 | H19 | 174.3° | 177.2° |
| C17 | C18 | C19 | H20 | 66.6° | 56.2° |
| C14 | C20 | C19 | O22 | 179.9° | 180.0° |
| C20 | C14 | C16 | O21 | 167.3° | 179.4° |
| C14 | C20 | C19 | C18 | 14.4° | 42.8° |
| C14 | C20 | C19 | H19 | 134.8° | 162.2° |
| C14 | C20 | C19 | H20 | 106.1° | 76.7° |
| C19 | C20 | C14 | C16 | 24.5° | 11.9° |
| C20 | C19 | C18 | H19 | 120.4° | 119.5° |
| C20 | C19 | C18 | H20 | 120.4° | 119.5° |
| C20 | C19 | C18 | H17 | 174.4° | 176.8° |
| C20 | C19 | C18 | H18 | 66.7° | 56.7° |
| C20 | C19 | H19 | H20 | 118.6° | 121.0° |
| O22 | C20 | C14 | C16 | 155.3° | 168.1° |
| O22 | C20 | C19 | C18 | 165.8° | 137.3° |
| O22 | C20 | C19 | H19 | 45.4° | 17.8° |
| O22 | C20 | C19 | H20 | 73.8° | 103.2° |
| C27 | C24 | N10 | H3 | 121.1° | 120.0° |
| C27 | C24 | N10 | H4 | 121.1° | 120.0° |
| C27 | C24 | N10 | C09 | 103.5° | 90.0° |
| C27 | C24 | N10 | C11 | 80.2° | 90.0° |
| C24 | C27 | F28 | H21 | 121.0° | 120.0° |
| C24 | C27 | F28 | H22 | 121.0° | 120.1° |
| C27 | C24 | H3 | H4 | 116.6° | 120.0° |
| C24 | C27 | H21 | H22 | 117.1° | 120.0° |
| C24 | N10 | C11 | C05 | 179.6° | 179.1° |
| C24 | N10 | C09 | C08 | 177.3° | 117.2° |
| C24 | N10 | C09 | C11 | 174.4° | 180.0° |
| C24 | N10 | C11 | O23 | 0.5° | 0.9° |
| N10 | C24 | C27 | F28 | 16.6° | 180.0° |
| N10 | C24 | H3 | H4 | 116.6° | 120.0° |
| C24 | N10 | C09 | H11 | 60.2° | 2.6° |
| N10 | C24 | C27 | H21 | 104.4° | 60.0° |
| N10 | C24 | C27 | H22 | 137.5° | 60.0° |
| C24 | N10 | C09 | H10 | 54.7° | 123.1° |
| C26 | N07 | C04 | C03 | 0.7° | 40.8° |
| C26 | N07 | C04 | C05 | 176.7° | 138.9° |
| C26 | N07 | C04 | C08 | 176.4° | 180.0° |
| C26 | N07 | C08 | C09 | 179.3° | 177.6° |
| C26 | N07 | C08 | O25 | 2.2° | 2.5° |
| N07 | C26 | H5 | H6 | 120.0° | 119.9° |
| N07 | C26 | H5 | H7 | 120.0° | 120.0° |
| N07 | C26 | H6 | H7 | 120.0° | 120.0° |
| C01 | C02 | C03 | H8 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | C06 | C05 | 1.8° | 0.5° |
| C02 | C01 | C06 | C12 | 179.1° | 179.7° |
| C01 | C02 | C03 | H9 | 179.8° | 179.9° |
| C06 | C01 | C02 | C03 | 1.5° | 0.4° |
| C01 | C06 | C05 | C04 | 0.3° | 0.2° |
| C01 | C06 | C05 | C12 | 179.0° | 179.8° |
| C01 | C06 | C05 | C11 | 178.6° | 179.9° |
| C06 | C01 | C02 | H8 | 178.5° | 179.6° |
| C01 | C06 | C12 | H12 | 89.6° | 83.8° |
| C01 | C06 | C12 | H13 | 150.4° | 156.2° |
| C01 | C06 | C12 | H14 | 30.3° | 36.2° |
| C02 | C03 | C04 | H9 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 1.8° | 0.3° |
| C02 | C03 | C04 | N07 | 179.1° | 179.4° |
| C03 | C04 | C05 | N07 | 177.0° | 179.7° |
| C03 | C04 | C05 | C06 | 1.5° | 0.2° |
| C03 | C04 | C05 | C11 | 179.7° | 179.4° |
| C04 | C03 | C02 | H8 | 179.8° | 180.0° |
| C03 | C04 | N07 | C08 | 177.0° | 139.2° |
| C04 | C05 | C06 | C11 | 178.9° | 179.6° |
| C04 | C05 | C06 | C12 | 179.2° | 180.0° |
| C04 | C05 | C11 | N10 | 4.0° | 40.0° |
| C04 | C05 | C11 | O23 | 177.0° | 140.0° |
| C05 | C04 | C03 | H9 | 178.2° | 179.8° |
| C05 | C04 | N07 | C08 | 0.4° | 41.1° |
| N07 | C04 | C05 | C06 | 178.4° | 179.6° |
| N07 | C04 | C05 | C11 | 2.7° | 0.8° |
| C04 | N07 | C08 | C09 | 4.4° | 2.5° |
| C04 | N07 | C08 | O25 | 178.5° | 177.5° |
| C04 | N07 | C26 | H5 | 180.0° | 90.0° |
| C04 | N07 | C26 | H6 | 60.0° | 150.1° |
| C04 | N07 | C26 | H7 | 60.0° | 30.0° |
| N07 | C04 | C03 | H9 | 0.9° | 0.5° |
| C06 | C05 | C11 | N10 | 177.3° | 139.7° |
| C06 | C05 | C11 | O23 | 1.7° | 40.4° |
| C05 | C06 | C12 | H12 | 89.4° | 96.0° |
| C05 | C06 | C12 | H13 | 30.6° | 24.0° |
| C05 | C06 | C12 | H14 | 150.6° | 144.0° |
| C11 | C05 | C06 | C12 | 0.4° | 0.3° |
| C05 | C11 | N10 | C09 | 6.3° | 0.9° |
| C05 | C11 | N10 | O23 | 179.0° | 180.0° |
| C06 | C12 | H12 | H13 | 120.0° | 120.0° |
| C06 | C12 | H12 | H14 | 120.0° | 120.0° |
| C06 | C12 | H13 | H14 | 120.0° | 120.0° |
| C09 | C08 | O25 | N07 | 177.1° | 180.0° |
| C08 | C09 | N10 | H11 | 122.5° | 119.8° |
| C08 | C09 | N10 | H10 | 122.5° | 119.7° |
| C08 | C09 | N10 | C11 | 8.3° | 62.8° |
| C08 | C09 | H11 | H10 | 111.3° | 120.3° |
| O25 | C08 | C09 | N10 | 175.6° | 116.3° |
| O25 | C08 | C09 | H11 | 61.9° | 3.5° |
| O25 | C08 | C09 | H10 | 53.1° | 124.0° |
| C09 | N10 | C11 | O23 | 174.7° | 179.1° |
| C09 | N10 | C24 | H3 | 17.6° | 30.0° |
| C09 | N10 | C24 | H4 | 135.4° | 150.0° |
| N10 | C09 | H11 | H10 | 111.3° | 120.4° |
| N10 | C09 | C08 | N07 | 7.3° | 63.7° |
| C11 | N10 | C24 | H3 | 158.7° | 150.0° |
| C11 | N10 | C24 | H4 | 40.9° | 30.0° |
| C11 | N10 | C09 | H11 | 114.2° | 177.4° |
| C11 | N10 | C09 | H10 | 130.8° | 56.9° |
| C14 | C16 | C17 | H1 | 106.9° | 98.3° |
| C14 | C16 | C17 | H2 | 134.0° | 142.5° |
| C14 | C16 | O21 | H24 | 2.8° | 1.7° |
| O21 | C16 | C17 | H1 | 85.3° | 81.7° |
| O21 | C16 | C17 | H2 | 33.8° | 37.5° |
| C19 | C18 | C17 | H1 | 67.0° | 66.9° |
| C19 | C18 | C17 | H2 | 173.9° | 173.9° |
| C19 | C18 | H17 | H18 | 118.2° | 120.0° |
| C18 | C19 | H19 | H20 | 118.7° | 121.0° |
| F28 | C27 | C24 | H3 | 104.5° | 60.0° |
| F28 | C27 | C24 | H4 | 137.7° | 60.1° |
| F28 | C27 | H21 | H22 | 117.1° | 120.0° |
| H1 | C17 | C18 | H17 | 53.6° | 53.0° |
| H1 | C17 | C18 | H18 | 172.4° | 173.1° |
| H2 | C17 | C18 | H17 | 65.5° | 66.3° |
| H2 | C17 | C18 | H18 | 53.4° | 53.9° |
| H3 | C24 | C27 | H21 | 134.5° | 60.0° |
| H3 | C24 | C27 | H22 | 16.4° | 180.0° |
| H4 | C24 | C27 | H21 | 16.7° | 180.0° |
| H4 | C24 | C27 | H22 | 101.4° | 60.0° |
| H5 | C26 | H6 | H7 | 120.0° | 120.0° |
| H5 | C26 | N07 | C08 | 3.3° | 90.0° |
| H6 | C26 | N07 | C08 | 123.3° | 30.0° |
| H7 | C26 | N07 | C08 | 116.7° | 150.0° |
| H8 | C02 | C03 | H9 | 0.2° | 0.1° |
| H11 | C09 | C08 | N07 | 115.2° | 176.5° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H17 | C18 | C19 | H19 | 65.1° | 57.3° |
| H17 | C18 | C19 | H20 | 54.0° | 63.7° |
| H18 | C18 | C19 | H19 | 53.7° | 62.8° |
| H18 | C18 | C19 | H20 | 172.8° | 176.2° |
| N07 | C08 | C09 | H10 | 129.9° | 56.0° |
