YTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | O29 | sing | 1.44Å | 1.40Å | |
| C28 | O27 | sing | 1.44Å | 1.40Å | |
| O29 | C23 | sing | 1.37Å | 1.42Å | |
| O27 | C24 | sing | 1.36Å | 1.42Å | |
| C23 | C24 | doub | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.40Å | |
| O11 | C07 | sing | 1.36Å | 1.40Å | |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| C20 | C15 | sing | 1.53Å | 1.51Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.54Å | 1.49Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C05 | C13 | sing | 1.51Å | 1.53Å | |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.56Å | |
| C14 | C18 | sing | 1.52Å | 1.48Å | |
| C16 | O17 | sing | 1.46Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C18 | O17 | sing | 1.35Å | 1.47Å | |
| C18 | O19 | doub | 1.21Å | 1.18Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| C25 | H21 | sing | 1.08Å | 1.08Å | |
| C26 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C28 | O27 | 106.1° | 103.8° |
| C28 | O29 | C23 | 106.1° | 105.5° |
| O29 | C28 | H23 | 110.3° | 110.6° |
| O29 | C28 | H24 | 110.3° | 110.6° |
| C28 | O27 | C24 | 106.1° | 105.5° |
| O27 | C28 | H23 | 110.3° | 110.6° |
| O27 | C28 | H24 | 110.3° | 110.6° |
| O29 | C23 | C24 | 108.0° | 108.6° |
| O29 | C23 | C22 | 131.8° | 131.5° |
| O27 | C24 | C23 | 108.1° | 108.6° |
| O27 | C24 | C25 | 131.9° | 131.6° |
| C24 | C23 | C22 | 120.1° | 119.8° |
| C23 | C24 | C25 | 120.0° | 119.8° |
| C23 | C22 | C21 | 119.8° | 120.0° |
| C23 | C22 | H20 | 120.1° | 120.0° |
| C24 | C25 | C26 | 119.8° | 120.0° |
| C24 | C25 | H21 | 120.1° | 119.9° |
| C22 | C21 | C26 | 120.2° | 120.1° |
| C22 | C21 | C20 | 119.6° | 119.9° |
| C21 | C22 | H20 | 120.1° | 120.0° |
| C25 | C26 | C21 | 120.0° | 120.2° |
| C26 | C25 | H21 | 120.1° | 120.0° |
| C25 | C26 | H22 | 120.0° | 119.9° |
| C12 | O11 | C07 | 114.7° | 117.0° |
| O11 | C12 | H9 | 109.5° | 109.5° |
| O11 | C12 | H10 | 109.4° | 109.4° |
| O11 | C12 | H11 | 109.4° | 109.5° |
| O11 | C07 | C06 | 121.0° | 120.0° |
| O11 | C07 | C08 | 119.1° | 120.0° |
| C26 | C21 | C20 | 120.2° | 119.9° |
| C21 | C26 | H22 | 120.0° | 120.0° |
| C21 | C20 | C15 | 109.8° | 109.5° |
| C21 | C20 | H18 | 109.4° | 109.5° |
| C21 | C20 | H19 | 109.4° | 109.4° |
| C10 | O09 | C08 | 114.0° | 117.0° |
| O09 | C10 | H6 | 109.5° | 109.4° |
| O09 | C10 | H7 | 109.5° | 109.5° |
| O09 | C10 | H8 | 109.4° | 109.5° |
| C20 | C15 | C14 | 111.8° | 110.7° |
| C20 | C15 | C16 | 108.8° | 110.7° |
| C20 | C15 | H15 | 110.2° | 110.8° |
| C15 | C20 | H18 | 109.4° | 109.5° |
| C15 | C20 | H19 | 109.4° | 109.5° |
| C06 | C07 | C08 | 119.9° | 119.9° |
| C07 | C06 | C05 | 120.1° | 120.0° |
| C07 | C06 | H5 | 120.0° | 120.0° |
| C07 | C08 | O09 | 119.6° | 120.1° |
| C07 | C08 | C03 | 120.1° | 119.8° |
| O09 | C08 | C03 | 120.3° | 120.1° |
| C06 | C05 | C13 | 120.4° | 119.9° |
| C06 | C05 | C04 | 119.7° | 120.2° |
| C05 | C06 | H5 | 120.0° | 120.0° |
| C08 | C03 | C04 | 120.0° | 119.9° |
| C08 | C03 | O02 | 119.4° | 120.1° |
| C14 | C15 | C16 | 105.5° | 103.0° |
| C15 | C14 | C13 | 110.9° | 110.4° |
| C15 | C14 | C18 | 104.6° | 104.7° |
| C15 | C14 | H14 | 110.8° | 110.5° |
| C14 | C15 | H15 | 110.6° | 110.7° |
| C15 | C16 | O17 | 106.8° | 105.1° |
| C16 | C15 | H15 | 109.7° | 110.6° |
| C15 | C16 | H16 | 110.1° | 110.3° |
| C15 | C16 | H17 | 110.1° | 110.4° |
| C13 | C05 | C04 | 119.9° | 119.9° |
| C05 | C13 | C14 | 111.4° | 109.5° |
| C05 | C13 | H12 | 109.0° | 109.5° |
| C05 | C13 | H13 | 109.0° | 109.5° |
| C05 | C04 | C03 | 120.2° | 120.0° |
| C05 | C04 | H4 | 119.9° | 120.0° |
| C04 | C03 | O02 | 120.6° | 120.0° |
| C03 | C04 | H4 | 119.9° | 120.0° |
| C03 | O02 | C01 | 114.8° | 117.0° |
| C13 | C14 | C18 | 109.6° | 110.4° |
| C14 | C13 | H12 | 109.0° | 109.5° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C13 | C14 | H14 | 109.8° | 110.4° |
| C14 | C18 | O17 | 106.8° | 108.1° |
| C14 | C18 | O19 | 127.0° | 126.0° |
| C18 | C14 | H14 | 111.0° | 110.4° |
| C16 | O17 | C18 | 109.0° | 108.4° |
| O17 | C16 | H16 | 110.1° | 110.3° |
| O17 | C16 | H17 | 110.1° | 110.3° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O17 | C18 | O19 | 126.1° | 125.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.4° | 110.3° |
| H18 | C20 | H19 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C28 | O27 | H23 | 119.4° | 118.6° |
| O29 | C28 | O27 | H24 | 119.5° | 118.6° |
| O29 | C28 | O27 | C24 | 22.9° | 27.1° |
| C28 | O29 | C23 | C24 | 14.2° | 17.3° |
| C28 | O29 | C23 | C22 | 165.8° | 162.7° |
| O29 | C28 | H23 | H24 | 121.5° | 122.8° |
| O27 | C28 | O29 | C23 | 22.9° | 27.1° |
| C28 | O27 | C24 | C23 | 14.3° | 17.3° |
| C28 | O27 | C24 | C25 | 165.7° | 162.7° |
| O27 | C28 | H23 | H24 | 121.5° | 122.8° |
| O29 | C23 | C24 | O27 | 0.0° | 0.0° |
| O29 | C23 | C24 | C22 | 180.0° | 179.9° |
| O29 | C23 | C24 | C25 | 180.0° | 180.0° |
| O29 | C23 | C22 | C21 | 179.9° | 180.0° |
| O29 | C23 | C22 | H20 | 0.1° | 0.1° |
| C23 | O29 | C28 | H23 | 96.6° | 91.5° |
| C23 | O29 | C28 | H24 | 142.4° | 145.7° |
| O27 | C24 | C23 | C25 | 180.0° | 180.0° |
| O27 | C24 | C23 | C22 | 180.0° | 179.9° |
| O27 | C24 | C25 | C26 | 180.0° | 180.0° |
| O27 | C24 | C25 | H21 | 0.0° | 0.0° |
| C24 | O27 | C28 | H23 | 96.5° | 91.5° |
| C24 | O27 | C28 | H24 | 142.4° | 145.7° |
| C24 | C23 | C22 | C21 | 0.1° | 0.1° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C24 | C23 | C22 | H20 | 179.8° | 180.0° |
| C23 | C24 | C25 | H21 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C21 | H20 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.2° | 0.1° |
| C23 | C22 | C21 | C20 | 179.8° | 179.8° |
| C24 | C25 | C26 | H21 | 180.0° | 180.0° |
| C24 | C25 | C26 | C21 | 0.0° | 0.1° |
| C24 | C25 | C26 | H22 | 180.0° | 179.8° |
| C22 | C21 | C26 | C25 | 0.1° | 0.0° |
| C22 | C21 | C26 | C20 | 179.6° | 179.7° |
| C22 | C21 | C20 | C15 | 126.5° | 89.7° |
| C22 | C21 | C20 | H18 | 6.4° | 150.3° |
| C22 | C21 | C20 | H19 | 113.5° | 30.3° |
| C22 | C21 | C26 | H22 | 179.9° | 179.7° |
| C25 | C26 | C21 | H22 | 180.0° | 179.7° |
| C25 | C26 | C21 | C20 | 179.7° | 179.7° |
| C12 | O11 | C07 | C06 | 38.1° | 0.0° |
| C12 | O11 | C07 | C08 | 142.3° | 179.7° |
| O11 | C12 | H9 | H10 | 120.0° | 120.0° |
| O11 | C12 | H9 | H11 | 120.0° | 120.0° |
| O11 | C12 | H10 | H11 | 120.0° | 120.0° |
| O11 | C07 | C06 | C08 | 179.6° | 179.7° |
| O11 | C07 | C08 | O09 | 0.3° | 0.3° |
| O11 | C07 | C06 | C05 | 179.6° | 180.0° |
| O11 | C07 | C08 | C03 | 179.8° | 179.7° |
| O11 | C07 | C06 | H5 | 0.4° | 0.0° |
| C07 | O11 | C12 | H9 | 180.0° | 180.0° |
| C07 | O11 | C12 | H10 | 60.0° | 60.0° |
| C07 | O11 | C12 | H11 | 60.0° | 60.0° |
| C26 | C21 | C20 | C15 | 53.1° | 90.1° |
| C26 | C21 | C20 | H18 | 173.2° | 30.0° |
| C26 | C21 | C20 | H19 | 66.9° | 150.0° |
| C26 | C21 | C22 | H20 | 179.8° | 179.9° |
| C21 | C26 | C25 | H21 | 180.0° | 180.0° |
| C21 | C20 | C15 | H18 | 120.1° | 120.0° |
| C21 | C20 | C15 | H19 | 120.1° | 119.9° |
| C21 | C20 | C15 | C14 | 72.0° | 175.0° |
| C21 | C20 | C15 | C16 | 171.9° | 71.4° |
| C21 | C20 | C15 | H15 | 51.5° | 51.8° |
| C21 | C20 | H18 | H19 | 119.9° | 120.0° |
| C20 | C21 | C22 | H20 | 0.2° | 0.3° |
| C20 | C21 | C26 | H22 | 0.3° | 0.0° |
| C10 | O09 | C08 | C07 | 86.9° | 90.0° |
| C10 | O09 | C08 | C03 | 93.2° | 90.5° |
| O09 | C10 | H6 | H7 | 120.0° | 120.0° |
| O09 | C10 | H6 | H8 | 120.0° | 120.0° |
| O09 | C10 | H7 | H8 | 120.0° | 120.0° |
| C20 | C15 | C14 | C16 | 118.1° | 118.4° |
| C20 | C15 | C14 | H15 | 123.3° | 123.3° |
| C20 | C15 | C16 | H15 | 120.7° | 123.3° |
| C20 | C15 | C14 | C13 | 102.0° | 123.2° |
| C20 | C15 | C14 | C18 | 139.8° | 118.0° |
| C20 | C15 | C16 | O17 | 128.6° | 136.2° |
| C20 | C15 | C14 | H14 | 20.1° | 0.8° |
| C20 | C15 | C16 | H16 | 9.0° | 17.3° |
| C20 | C15 | C16 | H17 | 111.8° | 104.9° |
| C15 | C20 | H18 | H19 | 119.8° | 120.0° |
| C06 | C07 | C08 | O09 | 179.9° | 180.0° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C06 | C07 | C08 | C03 | 0.2° | 0.5° |
| C07 | C06 | C05 | C13 | 179.7° | 180.0° |
| C07 | C06 | C05 | C04 | 0.3° | 0.1° |
| C07 | C08 | O09 | C03 | 179.9° | 179.5° |
| C08 | C07 | C06 | C05 | 0.0° | 0.3° |
| C07 | C08 | C03 | C04 | 0.0° | 0.5° |
| C07 | C08 | C03 | O02 | 179.9° | 179.7° |
| C08 | C07 | C06 | H5 | 180.0° | 179.7° |
| O09 | C08 | C03 | C04 | 179.9° | 180.0° |
| O09 | C08 | C03 | O02 | 0.0° | 0.3° |
| C08 | O09 | C10 | H6 | 180.0° | 179.9° |
| C08 | O09 | C10 | H7 | 60.0° | 60.0° |
| C08 | O09 | C10 | H8 | 60.0° | 60.0° |
| C06 | C05 | C13 | C04 | 179.4° | 180.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.1° |
| C06 | C05 | C13 | C14 | 116.5° | 90.0° |
| C06 | C05 | C04 | H4 | 179.6° | 180.0° |
| C06 | C05 | C13 | H12 | 3.7° | 30.0° |
| C06 | C05 | C13 | H13 | 123.2° | 150.0° |
| C08 | C03 | C04 | C05 | 0.3° | 0.3° |
| C08 | C03 | C04 | O02 | 179.9° | 179.7° |
| C08 | C03 | O02 | C01 | 166.1° | 179.7° |
| C08 | C03 | C04 | H4 | 179.8° | 179.7° |
| C14 | C15 | C16 | H15 | 119.2° | 118.3° |
| C15 | C14 | C13 | C05 | 141.3° | 178.3° |
| C15 | C14 | C13 | C18 | 115.1° | 115.2° |
| C15 | C14 | C13 | H14 | 122.8° | 122.5° |
| C15 | C14 | C18 | H14 | 119.5° | 118.9° |
| C14 | C15 | C16 | O17 | 8.4° | 17.8° |
| C15 | C14 | C18 | O17 | 27.3° | 20.4° |
| C15 | C14 | C18 | O19 | 153.0° | 159.6° |
| C15 | C14 | C13 | H12 | 21.0° | 58.3° |
| C15 | C14 | C13 | H13 | 98.4° | 61.7° |
| C14 | C15 | C16 | H16 | 111.2° | 101.1° |
| C14 | C15 | C16 | H17 | 128.0° | 136.7° |
| C14 | C15 | C20 | H18 | 48.1° | 65.0° |
| C14 | C15 | C20 | H19 | 168.0° | 55.1° |
| C16 | C15 | C14 | C13 | 139.8° | 118.4° |
| C16 | C15 | C14 | C18 | 21.7° | 0.4° |
| C15 | C16 | O17 | H16 | 119.6° | 118.9° |
| C15 | C16 | O17 | H17 | 119.6° | 119.0° |
| C15 | C16 | O17 | C18 | 8.5° | 32.4° |
| C16 | C15 | C14 | H14 | 98.0° | 119.2° |
| C15 | C16 | H16 | H17 | 121.2° | 122.2° |
| C16 | C15 | C20 | H18 | 68.1° | 48.6° |
| C16 | C15 | C20 | H19 | 51.8° | 168.7° |
| C13 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | C13 | C14 | H12 | 120.3° | 120.0° |
| C05 | C13 | C14 | H13 | 120.3° | 120.0° |
| C05 | C13 | C14 | C18 | 103.6° | 66.5° |
| C13 | C05 | C04 | H4 | 0.2° | 0.0° |
| C13 | C05 | C06 | H5 | 0.3° | 0.0° |
| C05 | C13 | H12 | H13 | 119.1° | 120.0° |
| C05 | C13 | C14 | H14 | 18.6° | 55.8° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.8° | 180.0° |
| C04 | C05 | C13 | C14 | 64.1° | 90.0° |
| C04 | C05 | C06 | H5 | 179.7° | 179.9° |
| C04 | C05 | C13 | H12 | 175.6° | 150.0° |
| C04 | C05 | C13 | H13 | 56.2° | 30.0° |
| C04 | C03 | O02 | C01 | 14.0° | 0.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 0.2° | 0.0° |
| C13 | C14 | C18 | H14 | 121.4° | 122.3° |
| C13 | C14 | C18 | O17 | 146.3° | 98.4° |
| C13 | C14 | C18 | O19 | 33.9° | 81.6° |
| C14 | C13 | H12 | H13 | 119.1° | 120.0° |
| C13 | C14 | C15 | H15 | 21.2° | 0.1° |
| C14 | C18 | O17 | C16 | 22.8° | 33.3° |
| C14 | C18 | O17 | O19 | 179.7° | 180.0° |
| C18 | C14 | C13 | H12 | 136.1° | 173.6° |
| C18 | C14 | C13 | H13 | 16.7° | 53.6° |
| C18 | C14 | C15 | H15 | 96.9° | 118.7° |
| C16 | O17 | C18 | O19 | 157.5° | 146.7° |
| O17 | C16 | C15 | H15 | 110.7° | 100.5° |
| O17 | C16 | H16 | H17 | 121.2° | 122.1° |
| O02 | C01 | H1 | H2 | 120.0° | 120.1° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O17 | C18 | C14 | H14 | 92.3° | 139.3° |
| C18 | O17 | C16 | H16 | 128.1° | 86.5° |
| C18 | O17 | C16 | H17 | 111.1° | 151.4° |
| O19 | C18 | C14 | H14 | 87.5° | 40.7° |
| H1 | C01 | H2 | H3 | 119.9° | 119.9° |
| H6 | C10 | H7 | H8 | 120.0° | 120.1° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | C14 | H14 | 101.7° | 64.1° |
| H13 | C13 | C14 | H14 | 138.8° | 175.9° |
| H14 | C14 | C15 | H15 | 143.4° | 122.5° |
| H15 | C15 | C16 | H16 | 129.7° | 140.6° |
| H15 | C15 | C16 | H17 | 8.9° | 18.4° |
| H15 | C15 | C20 | H18 | 171.6° | 171.8° |
| H15 | C15 | C20 | H19 | 68.5° | 68.2° |
| H21 | C25 | C26 | H22 | 0.0° | 0.3° |
