YTN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | O02 | sing | 1.44Å | 1.28Å | |
| C07 | O01 | sing | 1.44Å | 1.28Å | |
| O02 | C02 | sing | 1.37Å | 1.43Å | |
| O01 | C01 | sing | 1.36Å | 1.43Å | |
| C02 | C01 | doub | 1.39Å | 1.55Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.57Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.56Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.33Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.33Å | Aromatic |
| O07 | C22 | sing | 1.43Å | 1.40Å | |
| O07 | C16 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | sing | 1.38Å | 1.28Å | Aromatic |
| C05 | C11 | sing | 1.51Å | 1.53Å | |
| C21 | O06 | sing | 1.43Å | 1.40Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| O06 | C17 | sing | 1.36Å | 1.40Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.54Å | 1.52Å | |
| C10 | C09 | sing | 1.54Å | 1.47Å | |
| C13 | O03 | sing | 1.46Å | 1.49Å | |
| C14 | C08 | sing | 1.51Å | 1.53Å | |
| C14 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | O05 | sing | 1.36Å | 1.40Å | |
| C08 | C09 | sing | 1.53Å | 1.56Å | |
| C09 | C12 | sing | 1.52Å | 1.52Å | |
| O05 | C20 | sing | 1.43Å | 1.40Å | |
| O03 | C12 | sing | 1.35Å | 1.48Å | |
| C12 | O04 | doub | 1.21Å | 1.18Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C07 | O01 | 125.7° | 103.8° |
| C07 | O02 | C02 | 102.2° | 105.5° |
| O02 | C07 | H4 | 105.3° | 110.5° |
| O02 | C07 | H25 | 105.3° | 110.6° |
| C07 | O01 | C01 | 102.2° | 105.5° |
| O01 | C07 | H4 | 105.3° | 110.6° |
| O01 | C07 | H25 | 105.3° | 110.5° |
| O02 | C02 | C01 | 104.7° | 108.6° |
| O02 | C02 | C03 | 142.1° | 131.5° |
| O01 | C01 | C02 | 104.9° | 108.7° |
| O01 | C01 | C06 | 142.4° | 131.5° |
| C01 | C02 | C03 | 113.3° | 119.8° |
| C02 | C01 | C06 | 112.7° | 119.8° |
| C02 | C03 | C04 | 123.5° | 120.0° |
| C02 | C03 | H1 | 118.3° | 120.0° |
| C01 | C06 | C05 | 122.1° | 120.1° |
| C01 | C06 | H3 | 118.9° | 120.0° |
| C03 | C04 | C05 | 122.2° | 120.2° |
| C04 | C03 | H1 | 118.3° | 120.0° |
| C03 | C04 | H2 | 118.9° | 119.9° |
| C06 | C05 | C04 | 126.2° | 120.1° |
| C06 | C05 | C11 | 116.8° | 120.0° |
| C05 | C06 | H3 | 118.9° | 119.9° |
| C22 | O07 | C16 | 114.3° | 117.0° |
| O07 | C22 | H21 | 109.5° | 109.4° |
| O07 | C22 | H22 | 109.5° | 109.5° |
| O07 | C22 | H23 | 109.5° | 109.5° |
| O07 | C16 | C15 | 119.9° | 120.1° |
| O07 | C16 | C17 | 120.1° | 120.1° |
| C04 | C05 | C11 | 117.0° | 119.9° |
| C05 | C04 | H2 | 118.9° | 119.9° |
| C05 | C11 | C10 | 108.5° | 109.5° |
| C05 | C11 | H9 | 109.7° | 109.5° |
| C05 | C11 | H10 | 109.7° | 109.5° |
| C21 | O06 | C17 | 116.3° | 117.0° |
| O06 | C21 | H18 | 109.5° | 109.5° |
| O06 | C21 | H19 | 109.5° | 109.5° |
| O06 | C21 | H20 | 109.5° | 109.5° |
| C15 | C16 | C17 | 119.9° | 119.8° |
| C16 | C15 | C14 | 120.7° | 120.1° |
| C16 | C15 | H13 | 119.6° | 119.9° |
| C16 | C17 | O06 | 120.5° | 120.0° |
| C16 | C17 | C18 | 119.6° | 119.9° |
| C11 | C10 | C13 | 109.7° | 110.7° |
| C11 | C10 | C09 | 110.6° | 110.7° |
| C11 | C10 | H8 | 110.3° | 110.8° |
| C10 | C11 | H9 | 109.7° | 109.5° |
| C10 | C11 | H10 | 109.7° | 109.4° |
| O06 | C17 | C18 | 119.9° | 120.1° |
| C15 | C14 | C08 | 119.1° | 119.9° |
| C15 | C14 | C19 | 119.2° | 120.2° |
| C14 | C15 | H13 | 119.6° | 119.9° |
| C17 | C18 | C19 | 120.3° | 119.9° |
| C17 | C18 | O05 | 119.8° | 120.0° |
| C13 | C10 | C09 | 104.0° | 103.0° |
| C10 | C13 | O03 | 104.5° | 105.0° |
| C13 | C10 | H8 | 110.7° | 110.7° |
| C10 | C13 | H11 | 110.7° | 110.3° |
| C10 | C13 | H12 | 110.7° | 110.3° |
| C10 | C09 | C08 | 112.9° | 110.4° |
| C10 | C09 | C12 | 105.4° | 104.6° |
| C10 | C09 | H7 | 108.7° | 110.5° |
| C09 | C10 | H8 | 111.4° | 110.7° |
| C13 | O03 | C12 | 108.6° | 108.4° |
| O03 | C13 | H11 | 110.7° | 110.3° |
| O03 | C13 | H12 | 110.7° | 110.4° |
| C08 | C14 | C19 | 121.6° | 119.9° |
| C14 | C08 | C09 | 118.2° | 109.5° |
| C14 | C08 | H5 | 107.3° | 109.5° |
| C14 | C08 | H6 | 107.3° | 109.4° |
| C14 | C19 | C18 | 120.3° | 120.1° |
| C14 | C19 | H14 | 119.8° | 120.0° |
| C19 | C18 | O05 | 119.9° | 120.1° |
| C18 | C19 | H14 | 119.9° | 120.0° |
| C18 | O05 | C20 | 114.1° | 117.0° |
| C08 | C09 | C12 | 113.9° | 110.4° |
| C09 | C08 | H5 | 107.2° | 109.5° |
| C09 | C08 | H6 | 107.2° | 109.4° |
| C08 | C09 | H7 | 107.6° | 110.3° |
| C09 | C12 | O03 | 105.6° | 108.1° |
| C09 | C12 | O04 | 127.6° | 125.9° |
| C12 | C09 | H7 | 108.2° | 110.4° |
| O05 | C20 | H15 | 109.5° | 109.4° |
| O05 | C20 | H16 | 109.5° | 109.5° |
| O05 | C20 | H17 | 109.5° | 109.5° |
| O03 | C12 | O04 | 126.8° | 126.0° |
| H4 | C07 | H25 | 109.5° | 110.6° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 110.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H17 | 109.4° | 109.4° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H18 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.4° | 109.4° |
| H21 | C22 | H22 | 109.5° | 109.5° |
| H21 | C22 | H23 | 109.4° | 109.5° |
| H22 | C22 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C07 | O01 | H4 | 122.2° | 118.6° |
| O02 | C07 | O01 | H25 | 122.2° | 118.6° |
| O02 | C07 | O01 | C01 | 6.2° | 26.9° |
| C07 | O02 | C02 | C01 | 3.0° | 17.5° |
| C07 | O02 | C02 | C03 | 177.1° | 162.6° |
| O02 | C07 | H4 | H25 | 112.7° | 122.9° |
| O01 | C07 | O02 | C02 | 6.3° | 27.1° |
| C07 | O01 | C01 | C02 | 2.9° | 16.9° |
| C07 | O01 | C01 | C06 | 177.0° | 162.7° |
| O01 | C07 | H4 | H25 | 112.7° | 122.7° |
| O02 | C02 | C01 | O01 | 0.1° | 0.3° |
| O02 | C02 | C01 | C03 | 180.0° | 179.9° |
| O02 | C02 | C01 | C06 | 180.0° | 180.0° |
| O02 | C02 | C03 | C04 | 179.9° | 179.9° |
| O02 | C02 | C03 | H1 | 0.1° | 0.1° |
| C02 | O02 | C07 | H4 | 115.9° | 145.7° |
| C02 | O02 | C07 | H25 | 128.5° | 91.4° |
| O01 | C01 | C02 | C06 | 179.9° | 179.7° |
| O01 | C01 | C02 | C03 | 180.0° | 179.8° |
| O01 | C01 | C06 | C05 | 179.9° | 179.7° |
| O01 | C01 | C06 | H3 | 0.0° | 0.3° |
| C01 | O01 | C07 | H4 | 116.0° | 145.5° |
| C01 | O01 | C07 | H25 | 128.4° | 91.7° |
| C01 | C02 | C03 | C04 | 0.0° | 0.1° |
| C02 | C01 | C06 | C05 | 0.2° | 0.1° |
| C01 | C02 | C03 | H1 | 180.0° | 179.9° |
| C02 | C01 | C06 | H3 | 179.8° | 179.9° |
| C03 | C02 | C01 | C06 | 0.0° | 0.1° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C01 | C06 | C05 | H3 | 180.0° | 179.9° |
| C01 | C06 | C05 | C04 | 0.3° | 0.1° |
| C01 | C06 | C05 | C11 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C04 | C05 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | C11 | 179.8° | 179.9° |
| C06 | C05 | C04 | C11 | 179.6° | 179.9° |
| C06 | C05 | C11 | C10 | 64.4° | 90.0° |
| C06 | C05 | C04 | H2 | 179.8° | 180.0° |
| C06 | C05 | C11 | H9 | 55.5° | 30.0° |
| C06 | C05 | C11 | H10 | 175.7° | 150.1° |
| C22 | O07 | C16 | C15 | 65.3° | 0.0° |
| C22 | O07 | C16 | C17 | 115.0° | 180.0° |
| O07 | C22 | H21 | H22 | 120.0° | 120.0° |
| O07 | C22 | H21 | H23 | 120.0° | 120.0° |
| O07 | C22 | H22 | H23 | 120.0° | 120.0° |
| O07 | C16 | C15 | C17 | 179.6° | 180.0° |
| O07 | C16 | C17 | O06 | 0.9° | 0.1° |
| O07 | C16 | C15 | C14 | 179.2° | 180.0° |
| O07 | C16 | C17 | C18 | 179.9° | 180.0° |
| O07 | C16 | C15 | H13 | 0.9° | 0.0° |
| C16 | O07 | C22 | H21 | 180.0° | 60.0° |
| C16 | O07 | C22 | H22 | 60.0° | 60.0° |
| C16 | O07 | C22 | H23 | 60.0° | 180.0° |
| C04 | C05 | C11 | C10 | 115.2° | 90.0° |
| C05 | C04 | C03 | H1 | 180.0° | 179.9° |
| C04 | C05 | C06 | H3 | 179.7° | 179.9° |
| C04 | C05 | C11 | H9 | 124.9° | 150.1° |
| C04 | C05 | C11 | H10 | 4.6° | 30.0° |
| C05 | C11 | C10 | H9 | 119.8° | 120.0° |
| C05 | C11 | C10 | H10 | 119.9° | 120.0° |
| C05 | C11 | C10 | C13 | 140.7° | 66.5° |
| C05 | C11 | C10 | C09 | 105.2° | 179.9° |
| C11 | C05 | C04 | H2 | 0.2° | 0.1° |
| C11 | C05 | C06 | H3 | 0.1° | 0.0° |
| C05 | C11 | C10 | H8 | 18.5° | 56.7° |
| C05 | C11 | H9 | H10 | 120.4° | 120.1° |
| C21 | O06 | C17 | C16 | 78.1° | 90.1° |
| C21 | O06 | C17 | C18 | 103.0° | 90.0° |
| O06 | C21 | H18 | H19 | 120.0° | 120.1° |
| O06 | C21 | H18 | H20 | 120.0° | 120.0° |
| O06 | C21 | H19 | H20 | 120.0° | 120.1° |
| C15 | C16 | C17 | O06 | 179.4° | 180.0° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C14 | C08 | 178.9° | 180.0° |
| C16 | C15 | C14 | C19 | 1.4° | 0.3° |
| C16 | C17 | O06 | C18 | 179.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.5° | 0.1° |
| C16 | C17 | C18 | C19 | 0.4° | 0.3° |
| C16 | C17 | C18 | O05 | 179.7° | 180.0° |
| C17 | C16 | C15 | H13 | 179.5° | 180.0° |
| C11 | C10 | C13 | C09 | 118.3° | 118.4° |
| C11 | C10 | C13 | H8 | 122.0° | 123.2° |
| C11 | C10 | C09 | H8 | 123.1° | 123.2° |
| C11 | C10 | C13 | O03 | 150.4° | 136.2° |
| C11 | C10 | C09 | C08 | 83.1° | 123.2° |
| C11 | C10 | C09 | C12 | 152.0° | 118.0° |
| C11 | C10 | C09 | H7 | 36.3° | 0.9° |
| C10 | C11 | H9 | H10 | 120.4° | 119.9° |
| C11 | C10 | C13 | H11 | 90.4° | 104.9° |
| C11 | C10 | C13 | H12 | 31.2° | 17.3° |
| O06 | C17 | C18 | C19 | 179.4° | 179.8° |
| O06 | C17 | C18 | O05 | 0.7° | 0.1° |
| C17 | O06 | C21 | H18 | 180.0° | 60.1° |
| C17 | O06 | C21 | H19 | 60.0° | 59.9° |
| C17 | O06 | C21 | H20 | 60.0° | 180.0° |
| C15 | C14 | C08 | C19 | 177.4° | 179.7° |
| C15 | C14 | C19 | C18 | 1.5° | 0.5° |
| C15 | C14 | C08 | C09 | 119.1° | 89.7° |
| C15 | C14 | C08 | H5 | 2.1° | 150.3° |
| C15 | C14 | C08 | H6 | 119.6° | 30.2° |
| C15 | C14 | C19 | H14 | 178.5° | 179.7° |
| C17 | C18 | C19 | C14 | 0.6° | 0.6° |
| C17 | C18 | C19 | O05 | 179.9° | 179.7° |
| C17 | C18 | O05 | C20 | 128.6° | 180.0° |
| C17 | C18 | C19 | H14 | 179.4° | 179.7° |
| C13 | C10 | C09 | H8 | 119.3° | 118.4° |
| C10 | C13 | O03 | H11 | 119.2° | 118.8° |
| C10 | C13 | O03 | H12 | 119.2° | 118.9° |
| C13 | C10 | C09 | C08 | 159.3° | 118.4° |
| C13 | C10 | C09 | C12 | 34.4° | 0.4° |
| C10 | C13 | O03 | C12 | 17.6° | 32.5° |
| C13 | C10 | C09 | H7 | 81.3° | 119.3° |
| C13 | C10 | C11 | H9 | 20.9° | 53.5° |
| C13 | C10 | C11 | H10 | 99.4° | 173.5° |
| C10 | C13 | H11 | H12 | 122.3° | 122.2° |
| C09 | C10 | C13 | O03 | 32.2° | 17.9° |
| C10 | C09 | C08 | C14 | 55.4° | 178.4° |
| C10 | C09 | C08 | C12 | 120.1° | 115.2° |
| C10 | C09 | C08 | H7 | 120.0° | 122.4° |
| C10 | C09 | C12 | H7 | 116.2° | 119.0° |
| C10 | C09 | C12 | O03 | 23.7° | 20.4° |
| C10 | C09 | C12 | O04 | 156.6° | 159.6° |
| C10 | C09 | C08 | H5 | 65.9° | 58.3° |
| C10 | C09 | C08 | H6 | 176.6° | 61.7° |
| C09 | C10 | C11 | H9 | 135.0° | 60.1° |
| C09 | C10 | C11 | H10 | 14.7° | 59.9° |
| C09 | C10 | C13 | H11 | 151.4° | 136.7° |
| C09 | C10 | C13 | H12 | 87.1° | 101.1° |
| C13 | O03 | C12 | C09 | 3.3° | 33.4° |
| C13 | O03 | C12 | O04 | 177.0° | 146.6° |
| O03 | C13 | C10 | H8 | 87.6° | 100.5° |
| O03 | C13 | H11 | H12 | 122.3° | 122.2° |
| C08 | C14 | C19 | C18 | 178.9° | 179.7° |
| C14 | C08 | C09 | H5 | 121.3° | 120.0° |
| C14 | C08 | C09 | H6 | 121.2° | 119.9° |
| C14 | C08 | C09 | C12 | 64.7° | 66.4° |
| C14 | C08 | H5 | H6 | 116.1° | 120.0° |
| C14 | C08 | C09 | H7 | 175.4° | 55.9° |
| C08 | C14 | C15 | H13 | 1.1° | 0.0° |
| C08 | C14 | C19 | H14 | 1.1° | 0.1° |
| C14 | C19 | C18 | H14 | 180.0° | 179.8° |
| C14 | C19 | C18 | O05 | 179.3° | 179.8° |
| C19 | C14 | C08 | C09 | 63.4° | 90.0° |
| C19 | C14 | C08 | H5 | 175.3° | 30.0° |
| C19 | C14 | C08 | H6 | 57.8° | 150.1° |
| C19 | C14 | C15 | H13 | 178.5° | 179.8° |
| C19 | C18 | O05 | C20 | 51.3° | 0.3° |
| O05 | C18 | C19 | H14 | 0.7° | 0.0° |
| C18 | O05 | C20 | H15 | 180.0° | 60.0° |
| C18 | O05 | C20 | H16 | 60.0° | 59.9° |
| C18 | O05 | C20 | H17 | 60.0° | 180.0° |
| C08 | C09 | C12 | H7 | 119.6° | 122.3° |
| C08 | C09 | C12 | O03 | 148.0° | 98.4° |
| C08 | C09 | C12 | O04 | 32.3° | 81.6° |
| C09 | C08 | H5 | H6 | 116.0° | 120.0° |
| C08 | C09 | C10 | H8 | 40.0° | 0.1° |
| C09 | C12 | O03 | O04 | 179.7° | 180.0° |
| C12 | C09 | C08 | H5 | 174.0° | 173.6° |
| C12 | C09 | C08 | H6 | 56.5° | 53.5° |
| C12 | C09 | C10 | H8 | 84.9° | 118.7° |
| O05 | C20 | H15 | H16 | 120.0° | 120.0° |
| O05 | C20 | H15 | H17 | 120.0° | 120.0° |
| O05 | C20 | H16 | H17 | 120.0° | 120.1° |
| O03 | C12 | C09 | H7 | 92.4° | 139.4° |
| C12 | O03 | C13 | H11 | 136.8° | 151.3° |
| C12 | O03 | C13 | H12 | 101.6° | 86.4° |
| O04 | C12 | C09 | H7 | 87.3° | 40.6° |
| H1 | C03 | C04 | H2 | 0.0° | 0.0° |
| H5 | C08 | C09 | H7 | 54.1° | 64.1° |
| H6 | C08 | C09 | H7 | 63.4° | 175.8° |
| H7 | C09 | C10 | H8 | 159.4° | 122.4° |
| H8 | C10 | C11 | H9 | 101.3° | 176.7° |
| H8 | C10 | C11 | H10 | 138.4° | 63.3° |
| H8 | C10 | C13 | H11 | 31.6° | 18.3° |
| H8 | C10 | C13 | H12 | 153.2° | 140.5° |
| H15 | C20 | H16 | H17 | 119.9° | 120.0° |
| H18 | C21 | H19 | H20 | 120.0° | 119.9° |
| H21 | C22 | H22 | H23 | 120.0° | 120.0° |
