Y5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.41Å | |
| O02 | C03 | sing | 1.36Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.54Å | |
| C13 | N11 | sing | 1.47Å | 1.47Å | |
| C07 | N08 | sing | 1.47Å | 1.46Å | |
| C10 | N11 | sing | 1.47Å | 1.48Å | |
| C10 | C09 | sing | 1.53Å | 1.55Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| N08 | C09 | sing | 1.47Å | 1.48Å | |
| N08 | C14 | sing | 1.39Å | 1.48Å | |
| N19 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.4° | 117.0° |
| O02 | C01 | H10 | 109.5° | 109.5° |
| O02 | C01 | H11 | 109.5° | 109.4° |
| O02 | C01 | H12 | 109.4° | 109.4° |
| O02 | C03 | C04 | 120.4° | 120.1° |
| O02 | C03 | C21 | 119.7° | 120.0° |
| C04 | C03 | C21 | 119.9° | 119.9° |
| C03 | C04 | C05 | 120.2° | 119.9° |
| C03 | C04 | H13 | 119.9° | 120.0° |
| C03 | C21 | C20 | 119.9° | 119.9° |
| C03 | C21 | H9 | 120.0° | 120.1° |
| C04 | C05 | C06 | 120.0° | 120.1° |
| C05 | C04 | H13 | 119.9° | 120.0° |
| C04 | C05 | H14 | 120.0° | 120.0° |
| C21 | C20 | C06 | 120.2° | 120.1° |
| C21 | C20 | H8 | 119.9° | 119.9° |
| C20 | C21 | H9 | 120.0° | 120.0° |
| C05 | C06 | C20 | 119.8° | 120.1° |
| C05 | C06 | C07 | 120.2° | 119.9° |
| C06 | C05 | H14 | 120.0° | 119.9° |
| C20 | C06 | C07 | 120.0° | 119.9° |
| C06 | C20 | H8 | 119.9° | 120.0° |
| C06 | C07 | N08 | 110.0° | 109.4° |
| C06 | C07 | H15 | 109.3° | 109.5° |
| C06 | C07 | H16 | 109.3° | 109.4° |
| C13 | N11 | C10 | 109.1° | 111.0° |
| C13 | N11 | C12 | 109.6° | 111.0° |
| N11 | C13 | H3 | 109.5° | 109.5° |
| N11 | C13 | H4 | 109.5° | 109.5° |
| N11 | C13 | H5 | 109.5° | 109.4° |
| C07 | N08 | C09 | 121.1° | 120.0° |
| C07 | N08 | C14 | 120.4° | 120.0° |
| N08 | C07 | H15 | 109.4° | 109.5° |
| N08 | C07 | H16 | 109.3° | 109.5° |
| N11 | C10 | C09 | 109.1° | 109.5° |
| C10 | N11 | C12 | 109.7° | 111.0° |
| N11 | C10 | H1 | 109.6° | 109.5° |
| N11 | C10 | H2 | 109.6° | 109.5° |
| C10 | C09 | N08 | 111.8° | 109.5° |
| C09 | C10 | H1 | 109.6° | 109.4° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C10 | C09 | H17 | 108.9° | 109.5° |
| C10 | C09 | H18 | 108.9° | 109.4° |
| N11 | C12 | H19 | 109.5° | 109.5° |
| N11 | C12 | H20 | 109.5° | 109.5° |
| N11 | C12 | H21 | 109.5° | 109.4° |
| C09 | N08 | C14 | 118.5° | 120.0° |
| N08 | C09 | H17 | 108.9° | 109.5° |
| N08 | C09 | H18 | 108.9° | 109.5° |
| N08 | C14 | N19 | 119.9° | 119.7° |
| N08 | C14 | C15 | 119.0° | 119.7° |
| C14 | N19 | C18 | 120.6° | 121.7° |
| N19 | C14 | C15 | 121.1° | 120.6° |
| N19 | C18 | C17 | 121.1° | 120.8° |
| N19 | C18 | H23 | 119.5° | 119.6° |
| C14 | C15 | C16 | 120.2° | 119.1° |
| C14 | C15 | H6 | 119.9° | 120.4° |
| C18 | C17 | C16 | 120.1° | 119.4° |
| C18 | C17 | H7 | 120.0° | 120.3° |
| C17 | C18 | H23 | 119.4° | 119.6° |
| C15 | C16 | C17 | 116.9° | 118.5° |
| C16 | C15 | H6 | 119.9° | 120.5° |
| C15 | C16 | H22 | 121.6° | 120.7° |
| C16 | C17 | H7 | 120.0° | 120.3° |
| C17 | C16 | H22 | 121.5° | 120.8° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H3 | C13 | H5 | 109.4° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H15 | C07 | H16 | 109.5° | 109.5° |
| H17 | C09 | H18 | 109.5° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| H19 | C12 | H21 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 105.6° | 180.0° |
| C01 | O02 | C03 | C21 | 74.0° | 0.0° |
| O02 | C01 | H10 | H11 | 120.0° | 120.0° |
| O02 | C01 | H10 | H12 | 120.0° | 120.0° |
| O02 | C01 | H11 | H12 | 120.0° | 119.9° |
| O02 | C03 | C04 | C21 | 179.6° | 180.0° |
| O02 | C03 | C04 | C05 | 179.9° | 180.0° |
| O02 | C03 | C21 | C20 | 179.8° | 180.0° |
| O02 | C03 | C21 | H9 | 0.1° | 0.0° |
| C03 | O02 | C01 | H10 | 180.0° | 60.0° |
| C03 | O02 | C01 | H11 | 60.0° | 60.1° |
| C03 | O02 | C01 | H12 | 60.0° | 180.0° |
| O02 | C03 | C04 | H13 | 0.0° | 0.1° |
| C03 | C04 | C05 | H13 | 180.0° | 179.9° |
| C04 | C03 | C21 | C20 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.0° |
| C04 | C03 | C21 | H9 | 179.8° | 180.0° |
| C03 | C04 | C05 | H14 | 179.4° | 180.0° |
| C21 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C21 | C20 | H9 | 180.0° | 180.0° |
| C03 | C21 | C20 | C06 | 0.1° | 0.1° |
| C03 | C21 | C20 | H8 | 179.9° | 179.8° |
| C21 | C03 | C04 | H13 | 179.6° | 180.0° |
| C04 | C05 | C06 | H14 | 180.0° | 180.0° |
| C04 | C05 | C06 | C20 | 0.5° | 0.0° |
| C04 | C05 | C06 | C07 | 179.9° | 179.7° |
| C21 | C20 | C06 | C05 | 0.3° | 0.0° |
| C21 | C20 | C06 | H8 | 180.0° | 179.8° |
| C21 | C20 | C06 | C07 | 179.9° | 179.8° |
| C05 | C06 | C20 | C07 | 179.6° | 179.7° |
| C05 | C06 | C07 | N08 | 123.5° | 90.3° |
| C05 | C06 | C20 | H8 | 179.7° | 179.8° |
| C06 | C05 | C04 | H13 | 179.4° | 180.0° |
| C05 | C06 | C07 | H15 | 116.4° | 29.7° |
| C05 | C06 | C07 | H16 | 3.4° | 149.7° |
| C20 | C06 | C07 | N08 | 56.1° | 90.0° |
| C06 | C20 | C21 | H9 | 179.8° | 180.0° |
| C20 | C06 | C05 | H14 | 179.5° | 180.0° |
| C20 | C06 | C07 | H15 | 64.0° | 150.0° |
| C20 | C06 | C07 | H16 | 176.2° | 30.0° |
| C06 | C07 | N08 | H15 | 120.1° | 120.0° |
| C06 | C07 | N08 | H16 | 120.1° | 119.9° |
| C06 | C07 | N08 | C09 | 105.8° | 90.0° |
| C06 | C07 | N08 | C14 | 74.2° | 90.0° |
| C07 | C06 | C20 | H8 | 0.1° | 0.1° |
| C07 | C06 | C05 | H14 | 0.1° | 0.3° |
| C06 | C07 | H15 | H16 | 119.7° | 120.0° |
| C13 | N11 | C10 | C12 | 120.0° | 124.0° |
| C13 | N11 | C10 | C09 | 160.1° | 66.0° |
| C13 | N11 | C10 | H1 | 80.0° | 53.9° |
| C13 | N11 | C10 | H2 | 40.2° | 173.9° |
| N11 | C13 | H3 | H4 | 120.0° | 120.0° |
| N11 | C13 | H3 | H5 | 120.0° | 120.0° |
| N11 | C13 | H4 | H5 | 120.0° | 120.0° |
| C13 | N11 | C12 | H19 | 180.0° | 176.1° |
| C13 | N11 | C12 | H20 | 60.0° | 56.1° |
| C13 | N11 | C12 | H21 | 60.0° | 63.9° |
| C07 | N08 | C09 | C10 | 1.5° | 90.0° |
| C07 | N08 | C09 | C14 | 180.0° | 180.0° |
| C07 | N08 | C14 | N19 | 39.0° | 174.9° |
| C07 | N08 | C14 | C15 | 141.5° | 5.0° |
| N08 | C07 | H15 | H16 | 119.8° | 120.0° |
| C07 | N08 | C09 | H17 | 121.9° | 30.0° |
| C07 | N08 | C09 | H18 | 118.8° | 150.0° |
| N11 | C10 | C09 | H1 | 119.9° | 120.0° |
| N11 | C10 | C09 | H2 | 119.9° | 120.0° |
| N11 | C10 | C09 | N08 | 178.2° | 180.0° |
| N11 | C10 | H1 | H2 | 120.2° | 120.0° |
| C10 | N11 | C13 | H3 | 180.0° | 60.0° |
| C10 | N11 | C13 | H4 | 60.0° | 180.0° |
| C10 | N11 | C13 | H5 | 60.0° | 60.0° |
| N11 | C10 | C09 | H17 | 61.4° | 60.0° |
| N11 | C10 | C09 | H18 | 57.9° | 60.0° |
| C10 | N11 | C12 | H19 | 60.3° | 60.0° |
| C10 | N11 | C12 | H20 | 179.7° | 180.0° |
| C10 | N11 | C12 | H21 | 59.7° | 60.0° |
| C09 | C10 | N11 | C12 | 79.9° | 170.0° |
| C10 | C09 | N08 | H17 | 120.4° | 120.0° |
| C10 | C09 | N08 | H18 | 120.3° | 120.0° |
| C10 | C09 | N08 | C14 | 178.4° | 90.0° |
| C09 | C10 | H1 | H2 | 120.2° | 120.0° |
| C10 | C09 | H17 | H18 | 118.9° | 120.0° |
| C12 | N11 | C10 | H1 | 40.0° | 70.0° |
| C12 | N11 | C10 | H2 | 160.2° | 50.0° |
| C12 | N11 | C13 | H3 | 59.9° | 64.0° |
| C12 | N11 | C13 | H4 | 179.9° | 56.1° |
| C12 | N11 | C13 | H5 | 60.1° | 176.1° |
| N11 | C12 | H19 | H20 | 120.0° | 120.0° |
| N11 | C12 | H19 | H21 | 120.0° | 120.0° |
| N11 | C12 | H20 | H21 | 120.0° | 120.0° |
| C09 | N08 | C14 | N19 | 140.9° | 5.1° |
| C09 | N08 | C14 | C15 | 38.6° | 175.0° |
| N08 | C09 | C10 | H1 | 58.3° | 60.0° |
| N08 | C09 | C10 | H2 | 61.8° | 60.0° |
| C09 | N08 | C07 | H15 | 14.3° | 30.0° |
| C09 | N08 | C07 | H16 | 134.2° | 150.0° |
| N08 | C09 | H17 | H18 | 118.9° | 120.0° |
| N08 | C14 | N19 | C15 | 179.5° | 179.9° |
| N08 | C14 | N19 | C18 | 179.9° | 180.0° |
| N08 | C14 | C15 | C16 | 179.8° | 179.9° |
| N08 | C14 | C15 | H6 | 0.2° | 0.3° |
| C14 | N08 | C07 | H15 | 165.7° | 150.0° |
| C14 | N08 | C07 | H16 | 45.9° | 30.0° |
| C14 | N08 | C09 | H17 | 58.1° | 150.0° |
| C14 | N08 | C09 | H18 | 61.2° | 30.0° |
| C14 | N19 | C18 | C17 | 0.2° | 0.2° |
| N19 | C14 | C15 | C16 | 0.3° | 0.0° |
| N19 | C14 | C15 | H6 | 179.7° | 179.6° |
| C14 | N19 | C18 | H23 | 179.8° | 179.7° |
| C18 | N19 | C14 | C15 | 0.3° | 0.1° |
| N19 | C18 | C17 | H23 | 180.0° | 179.5° |
| N19 | C18 | C17 | C16 | 0.0° | 0.5° |
| N19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H22 | 179.9° | 179.7° |
| C18 | C17 | C16 | C15 | 0.1° | 0.6° |
| C18 | C17 | C16 | H7 | 180.0° | 179.5° |
| C18 | C17 | C16 | H22 | 180.0° | 179.5° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C16 | C17 | C18 | H23 | 180.0° | 180.0° |
| H1 | C10 | C09 | H17 | 178.7° | 60.0° |
| H1 | C10 | C09 | H18 | 62.0° | 180.0° |
| H2 | C10 | C09 | H17 | 58.6° | 180.0° |
| H2 | C10 | C09 | H18 | 177.8° | 60.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H6 | C15 | C16 | H22 | 0.1° | 0.1° |
| H7 | C17 | C16 | H22 | 0.0° | 0.0° |
| H7 | C17 | C18 | H23 | 0.0° | 0.5° |
| H8 | C20 | C21 | H9 | 0.2° | 0.2° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H13 | C04 | C05 | H14 | 0.5° | 0.1° |
| H19 | C12 | H20 | H21 | 120.0° | 120.0° |
