YBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C1 | C3 | doub | 1.35Å | 1.36Å | |
| C1 | O4 | sing | 1.36Å | 1.36Å | |
| C2 | C5 | doub | 1.40Å | 1.44Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C7 | sing | 1.47Å | 1.47Å | |
| O4 | C8 | sing | 1.43Å | 1.43Å | |
| C5 | C9 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | N10 | doub | 1.32Å | 1.41Å | Aromatic |
| C7 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C13 | sing | 1.53Å | 1.52Å | |
| C8 | C14 | sing | 1.53Å | 1.56Å | |
| C9 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| N10 | C15 | sing | 1.32Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | CL17 | sing | 1.74Å | 1.72Å | |
| C12 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C19 | sing | 1.53Å | 1.50Å | |
| C16 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.75Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.08Å | 1.08Å | |
| C5 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.08Å | 1.08Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.08Å | 1.08Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H32 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 125.7° | 120.0° |
| C2 | C1 | O4 | 114.6° | 120.0° |
| C1 | C2 | C5 | 121.6° | 120.6° |
| C1 | C2 | C6 | 119.8° | 120.6° |
| C3 | C1 | O4 | 119.8° | 120.0° |
| C1 | C3 | C7 | 129.6° | 120.0° |
| C1 | C3 | H22 | 115.2° | 120.0° |
| C1 | O4 | C8 | 116.1° | 117.0° |
| C5 | C2 | C6 | 118.6° | 118.9° |
| C2 | C5 | C9 | 120.0° | 118.3° |
| C2 | C5 | H23 | 120.0° | 120.8° |
| C2 | C6 | N10 | 123.3° | 120.5° |
| C2 | C6 | H24 | 118.4° | 119.7° |
| C3 | C7 | C11 | 117.8° | 120.2° |
| C3 | C7 | C12 | 124.3° | 120.2° |
| C7 | C3 | H22 | 115.2° | 120.0° |
| O4 | C8 | C13 | 102.3° | 109.5° |
| O4 | C8 | C14 | 114.6° | 109.5° |
| O4 | C8 | H25 | 111.9° | 109.5° |
| C5 | C9 | C15 | 117.5° | 119.3° |
| C9 | C5 | H23 | 120.0° | 120.9° |
| C5 | C9 | H26 | 121.2° | 120.4° |
| C6 | N10 | C15 | 116.5° | 121.9° |
| N10 | C6 | H24 | 118.4° | 119.7° |
| C11 | C7 | C12 | 117.8° | 119.7° |
| C7 | C11 | C16 | 123.8° | 119.8° |
| C7 | C11 | CL17 | 119.6° | 120.1° |
| C7 | C12 | C18 | 120.6° | 119.9° |
| C7 | C12 | H27 | 119.7° | 120.1° |
| C13 | C8 | C14 | 107.2° | 109.5° |
| C8 | C13 | C19 | 108.4° | 109.5° |
| C8 | C13 | H28 | 109.7° | 109.5° |
| C8 | C13 | H29 | 109.7° | 109.5° |
| C13 | C8 | H25 | 110.4° | 109.5° |
| C14 | C8 | H25 | 109.9° | 109.5° |
| C8 | C14 | H30 | 109.5° | 109.5° |
| C8 | C14 | H31 | 109.5° | 109.5° |
| C8 | C14 | H32 | 109.5° | 109.4° |
| C9 | C15 | N10 | 124.2° | 121.1° |
| C9 | C15 | H33 | 117.9° | 119.5° |
| C15 | C9 | H26 | 121.3° | 120.3° |
| N10 | C15 | H33 | 117.9° | 119.4° |
| C16 | C11 | CL17 | 116.6° | 120.1° |
| C11 | C16 | C20 | 115.5° | 120.2° |
| C11 | C16 | H34 | 122.3° | 119.9° |
| C12 | C18 | C20 | 118.4° | 120.2° |
| C12 | C18 | H35 | 120.8° | 119.9° |
| C18 | C12 | H27 | 119.7° | 120.0° |
| C19 | C13 | H28 | 109.7° | 109.5° |
| C19 | C13 | H29 | 109.7° | 109.4° |
| C13 | C19 | H37 | 109.5° | 109.4° |
| C13 | C19 | H36 | 109.5° | 109.5° |
| C13 | C19 | H38 | 109.4° | 109.5° |
| C16 | C20 | C18 | 123.9° | 120.3° |
| C16 | C20 | CL21 | 117.7° | 119.9° |
| C20 | C16 | H34 | 122.2° | 119.9° |
| C18 | C20 | CL21 | 118.2° | 119.9° |
| C20 | C18 | H35 | 120.8° | 119.9° |
| H28 | C13 | H29 | 109.5° | 109.5° |
| H37 | C19 | H36 | 109.5° | 109.5° |
| H37 | C19 | H38 | 109.4° | 109.5° |
| H36 | C19 | H38 | 109.5° | 109.4° |
| H30 | C14 | H31 | 109.5° | 109.5° |
| H30 | C14 | H32 | 109.5° | 109.5° |
| H31 | C14 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | O4 | 179.5° | 179.9° |
| C1 | C2 | C5 | C6 | 178.9° | 179.7° |
| C2 | C1 | C3 | C7 | 176.9° | 173.0° |
| C2 | C1 | O4 | C8 | 62.1° | 65.5° |
| C1 | C2 | C5 | C9 | 179.9° | 180.0° |
| C1 | C2 | C6 | N10 | 179.7° | 180.0° |
| C2 | C1 | C3 | H22 | 3.1° | 7.1° |
| C1 | C2 | C5 | H23 | 0.1° | 0.3° |
| C1 | C2 | C6 | H24 | 0.3° | 0.3° |
| C3 | C1 | C2 | C5 | 144.3° | 177.1° |
| C3 | C1 | C2 | C6 | 36.8° | 2.6° |
| C1 | C3 | C7 | H22 | 180.0° | 180.0° |
| C3 | C1 | O4 | C8 | 118.4° | 114.4° |
| C1 | C3 | C7 | C11 | 173.5° | 154.5° |
| C1 | C3 | C7 | C12 | 4.0° | 25.6° |
| O4 | C1 | C2 | C5 | 35.2° | 2.9° |
| O4 | C1 | C2 | C6 | 143.7° | 177.4° |
| O4 | C1 | C3 | C7 | 3.6° | 7.1° |
| C1 | O4 | C8 | C13 | 177.9° | 157.0° |
| C1 | O4 | C8 | C14 | 62.2° | 83.0° |
| O4 | C1 | C3 | H22 | 176.4° | 172.9° |
| C1 | O4 | C8 | H25 | 63.9° | 37.0° |
| C2 | C5 | C9 | H23 | 180.0° | 179.7° |
| C5 | C2 | C6 | N10 | 0.7° | 0.3° |
| C2 | C5 | C9 | C15 | 0.4° | 0.1° |
| C5 | C2 | C6 | H24 | 179.3° | 180.0° |
| C2 | C5 | C9 | H26 | 179.6° | 180.0° |
| C6 | C2 | C5 | C9 | 0.9° | 0.3° |
| C2 | C6 | N10 | H24 | 180.0° | 179.7° |
| C2 | C6 | N10 | C15 | 0.0° | 0.0° |
| C6 | C2 | C5 | H23 | 179.1° | 180.0° |
| C3 | C7 | C11 | C12 | 177.6° | 180.0° |
| C3 | C7 | C11 | C16 | 176.6° | 180.0° |
| C3 | C7 | C11 | CL17 | 4.3° | 0.3° |
| C3 | C7 | C12 | C18 | 176.9° | 179.3° |
| C3 | C7 | C12 | H27 | 3.1° | 0.0° |
| O4 | C8 | C13 | C14 | 120.9° | 120.0° |
| O4 | C8 | C13 | H25 | 119.3° | 120.0° |
| O4 | C8 | C14 | H25 | 127.1° | 120.0° |
| O4 | C8 | C13 | C19 | 98.2° | 67.5° |
| O4 | C8 | C13 | H28 | 21.6° | 172.4° |
| O4 | C8 | C13 | H29 | 142.0° | 52.4° |
| O4 | C8 | C14 | H30 | 180.0° | 175.2° |
| O4 | C8 | C14 | H31 | 60.0° | 55.2° |
| O4 | C8 | C14 | H32 | 60.0° | 64.8° |
| C5 | C9 | C15 | H26 | 180.0° | 180.0° |
| C5 | C9 | C15 | N10 | 0.3° | 0.3° |
| C5 | C9 | C15 | H33 | 179.6° | 180.0° |
| C6 | N10 | C15 | C9 | 0.6° | 0.3° |
| C6 | N10 | C15 | H33 | 179.4° | 180.0° |
| C7 | C11 | C16 | CL17 | 179.1° | 179.7° |
| C11 | C7 | C12 | C18 | 0.6° | 0.6° |
| C7 | C11 | C16 | C20 | 0.1° | 0.3° |
| C7 | C11 | C16 | H34 | 179.9° | 179.7° |
| C11 | C7 | C3 | H22 | 6.5° | 25.5° |
| C11 | C7 | C12 | H27 | 179.5° | 180.0° |
| C12 | C7 | C11 | C16 | 1.0° | 0.0° |
| C12 | C7 | C11 | CL17 | 178.1° | 179.7° |
| C7 | C12 | C18 | H27 | 180.0° | 179.3° |
| C7 | C12 | C18 | C20 | 0.8° | 1.0° |
| C7 | C12 | C18 | H35 | 179.2° | 179.7° |
| C12 | C7 | C3 | H22 | 176.0° | 154.4° |
| C13 | C8 | C14 | H25 | 120.1° | 120.0° |
| C8 | C13 | C19 | H28 | 119.8° | 120.0° |
| C8 | C13 | C19 | H29 | 119.8° | 120.0° |
| C8 | C13 | H28 | H29 | 120.5° | 120.0° |
| C8 | C13 | C19 | H37 | 180.0° | 66.3° |
| C8 | C13 | C19 | H36 | 60.0° | 53.7° |
| C8 | C13 | C19 | H38 | 60.0° | 173.7° |
| C13 | C8 | C14 | H30 | 67.2° | 55.2° |
| C13 | C8 | C14 | H31 | 52.8° | 64.7° |
| C13 | C8 | C14 | H32 | 172.7° | 175.2° |
| C14 | C8 | C13 | C19 | 140.9° | 172.5° |
| C14 | C8 | C13 | H28 | 99.3° | 52.4° |
| C14 | C8 | C13 | H29 | 21.0° | 67.6° |
| C8 | C14 | H30 | H31 | 120.0° | 120.0° |
| C8 | C14 | H30 | H32 | 120.0° | 120.0° |
| C8 | C14 | H31 | H32 | 120.0° | 120.0° |
| C9 | C15 | N10 | H33 | 180.0° | 179.7° |
| C15 | C9 | C5 | H23 | 179.6° | 179.7° |
| C15 | N10 | C6 | H24 | 180.0° | 179.7° |
| N10 | C15 | C9 | H26 | 179.7° | 179.7° |
| C11 | C16 | C20 | H34 | 180.0° | 180.0° |
| C11 | C16 | C20 | C18 | 1.4° | 0.0° |
| C11 | C16 | C20 | CL21 | 174.1° | 180.0° |
| CL17 | C11 | C16 | C20 | 179.0° | 180.0° |
| CL17 | C11 | C16 | H34 | 0.9° | 0.0° |
| C12 | C18 | C20 | C16 | 1.9° | 0.7° |
| C12 | C18 | C20 | H35 | 180.0° | 179.4° |
| C12 | C18 | C20 | CL21 | 173.6° | 179.4° |
| C19 | C13 | H28 | H29 | 120.5° | 120.0° |
| C13 | C19 | H37 | H36 | 120.0° | 120.1° |
| C13 | C19 | H37 | H38 | 120.0° | 120.0° |
| C13 | C19 | H36 | H38 | 120.0° | 120.1° |
| C19 | C13 | C8 | H25 | 21.1° | 52.4° |
| C16 | C20 | C18 | CL21 | 175.5° | 180.0° |
| C16 | C20 | C18 | H35 | 178.1° | 180.0° |
| C18 | C20 | C16 | H34 | 178.5° | 180.0° |
| C20 | C18 | C12 | H27 | 179.2° | 179.7° |
| CL21 | C20 | C16 | H34 | 5.9° | 0.0° |
| CL21 | C20 | C18 | H35 | 6.4° | 0.0° |
| H28 | C13 | C19 | H37 | 60.1° | 53.7° |
| H28 | C13 | C19 | H36 | 179.8° | 173.8° |
| H28 | C13 | C19 | H38 | 59.8° | 66.2° |
| H28 | C13 | C8 | H25 | 140.9° | 67.6° |
| H29 | C13 | C19 | H37 | 60.2° | 173.8° |
| H29 | C13 | C19 | H36 | 59.8° | 66.2° |
| H29 | C13 | C19 | H38 | 179.8° | 53.8° |
| H29 | C13 | C8 | H25 | 98.7° | 172.4° |
| H33 | C15 | C9 | H26 | 0.3° | 0.0° |
| H35 | C18 | C12 | H27 | 0.8° | 0.3° |
| H37 | C19 | H36 | H38 | 120.0° | 119.9° |
| H23 | C5 | C9 | H26 | 0.4° | 0.3° |
| H25 | C8 | C14 | H30 | 52.9° | 64.8° |
| H25 | C8 | C14 | H31 | 172.9° | 175.2° |
| H25 | C8 | C14 | H32 | 67.1° | 55.2° |
| H30 | C14 | H31 | H32 | 120.0° | 120.1° |
