YJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | N02 | sing | 1.42Å | 1.39Å | |
| N02 | C03 | sing | 1.35Å | 1.46Å | |
| O22 | C03 | doub | 1.22Å | 1.18Å | |
| C03 | C04 | sing | 1.48Å | 1.53Å | |
| C04 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | N09 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N09 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | O15 | doub | 1.21Å | 1.20Å | |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C05 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H24 | sing | 1.08Å | 1.08Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å | |
| O01 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | N02 | C03 | 123.6° | 120.0° |
| O01 | N02 | H25 | 118.2° | 120.0° |
| N02 | O01 | H26 | 109.5° | 114.0° |
| N02 | C03 | O22 | 120.3° | 120.0° |
| N02 | C03 | C04 | 117.3° | 120.0° |
| C03 | N02 | H25 | 118.2° | 120.0° |
| O22 | C03 | C04 | 122.3° | 120.0° |
| C03 | C04 | C21 | 121.6° | 120.2° |
| C03 | C04 | C05 | 118.6° | 120.1° |
| C21 | C04 | C05 | 119.7° | 119.7° |
| C04 | C21 | C20 | 120.9° | 119.9° |
| C04 | C21 | H24 | 119.6° | 120.1° |
| C04 | C05 | C06 | 119.4° | 119.8° |
| C04 | C05 | H1 | 120.3° | 120.1° |
| C21 | C20 | C07 | 118.7° | 120.1° |
| C21 | C20 | H23 | 120.6° | 120.0° |
| C20 | C21 | H24 | 119.6° | 120.0° |
| C05 | C06 | C07 | 121.2° | 120.2° |
| C06 | C05 | H1 | 120.3° | 120.1° |
| C05 | C06 | H2 | 119.4° | 120.0° |
| C20 | C07 | C06 | 120.1° | 120.3° |
| C20 | C07 | C08 | 119.4° | 119.9° |
| C07 | C20 | H23 | 120.7° | 119.9° |
| C06 | C07 | C08 | 120.5° | 119.8° |
| C07 | C06 | H2 | 119.4° | 119.9° |
| C07 | C08 | N09 | 107.8° | 109.5° |
| C07 | C08 | H3 | 109.9° | 109.5° |
| C07 | C08 | H4 | 109.9° | 109.5° |
| C19 | C18 | C17 | 112.1° | 109.5° |
| C19 | C18 | H18 | 108.8° | 109.5° |
| C19 | C18 | H19 | 108.8° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.4° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.4° |
| C08 | N09 | C16 | 117.0° | 120.0° |
| C08 | N09 | C10 | 121.7° | 120.0° |
| N09 | C08 | H3 | 109.9° | 109.4° |
| N09 | C08 | H4 | 109.9° | 109.4° |
| C18 | C17 | C16 | 106.3° | 109.5° |
| C18 | C17 | H16 | 110.3° | 109.5° |
| C18 | C17 | H17 | 110.3° | 109.5° |
| C17 | C18 | H18 | 108.8° | 109.5° |
| C17 | C18 | H19 | 108.8° | 109.4° |
| N09 | C16 | C17 | 109.3° | 109.5° |
| C16 | N09 | C10 | 121.1° | 120.0° |
| N09 | C16 | H14 | 109.5° | 109.5° |
| N09 | C16 | H15 | 109.5° | 109.4° |
| C17 | C16 | H14 | 109.5° | 109.5° |
| C17 | C16 | H15 | 109.5° | 109.5° |
| C16 | C17 | H16 | 110.2° | 109.5° |
| C16 | C17 | H17 | 110.2° | 109.5° |
| N09 | C10 | O15 | 119.3° | 120.0° |
| N09 | C10 | C11 | 115.7° | 120.0° |
| O15 | C10 | C11 | 124.8° | 119.9° |
| C10 | C11 | C12 | 111.8° | 109.5° |
| C10 | C11 | H5 | 108.9° | 109.5° |
| C10 | C11 | H6 | 108.9° | 109.5° |
| C11 | C12 | C13 | 107.4° | 109.5° |
| C12 | C11 | H5 | 108.9° | 109.5° |
| C12 | C11 | H6 | 108.9° | 109.4° |
| C11 | C12 | H7 | 110.0° | 109.5° |
| C11 | C12 | H8 | 110.0° | 109.4° |
| C12 | C13 | C14 | 110.5° | 109.5° |
| C13 | C12 | H7 | 110.0° | 109.5° |
| C13 | C12 | H8 | 109.9° | 109.5° |
| C12 | C13 | H9 | 109.2° | 109.5° |
| C12 | C13 | H10 | 109.2° | 109.5° |
| C14 | C13 | H9 | 109.2° | 109.4° |
| C14 | C13 | H10 | 109.2° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.5° | 109.4° |
| C13 | C14 | H13 | 109.4° | 109.5° |
| H3 | C08 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.4° | 109.4° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.4° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | N02 | C03 | H25 | 180.0° | 180.0° |
| O01 | N02 | C03 | O22 | 2.1° | 0.0° |
| O01 | N02 | C03 | C04 | 178.6° | 180.0° |
| N02 | C03 | O22 | C04 | 176.3° | 180.0° |
| N02 | C03 | C04 | C21 | 44.8° | 180.0° |
| N02 | C03 | C04 | C05 | 133.5° | 0.3° |
| C03 | N02 | O01 | H26 | 0.9° | 180.0° |
| O22 | C03 | C04 | C21 | 138.7° | 0.0° |
| O22 | C03 | C04 | C05 | 42.9° | 179.7° |
| O22 | C03 | N02 | H25 | 177.9° | 180.0° |
| C03 | C04 | C21 | C05 | 178.3° | 179.7° |
| C03 | C04 | C21 | C20 | 178.3° | 179.7° |
| C03 | C04 | C05 | C06 | 177.3° | 179.9° |
| C03 | C04 | C05 | H1 | 2.7° | 0.1° |
| C03 | C04 | C21 | H24 | 1.7° | 0.0° |
| C04 | C03 | N02 | H25 | 1.4° | 0.0° |
| C04 | C21 | C20 | H24 | 180.0° | 179.7° |
| C21 | C04 | C05 | C06 | 1.0° | 0.2° |
| C04 | C21 | C20 | C07 | 0.1° | 0.6° |
| C21 | C04 | C05 | H1 | 179.0° | 179.7° |
| C04 | C21 | C20 | H23 | 179.9° | 179.7° |
| C05 | C04 | C21 | C20 | 0.0° | 0.5° |
| C04 | C05 | C06 | H1 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 1.9° | 0.1° |
| C04 | C05 | C06 | H2 | 178.1° | 180.0° |
| C05 | C04 | C21 | H24 | 180.0° | 179.7° |
| C21 | C20 | C07 | H23 | 180.0° | 179.7° |
| C21 | C20 | C07 | C06 | 0.8° | 0.3° |
| C21 | C20 | C07 | C08 | 179.9° | 179.7° |
| C05 | C06 | C07 | C20 | 1.8° | 0.1° |
| C05 | C06 | C07 | H2 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.0° | 180.0° |
| C20 | C07 | C06 | C08 | 179.1° | 179.9° |
| C20 | C07 | C08 | N09 | 160.3° | 90.0° |
| C20 | C07 | C06 | H2 | 178.2° | 180.0° |
| C20 | C07 | C08 | H3 | 40.5° | 30.0° |
| C20 | C07 | C08 | H4 | 80.0° | 150.1° |
| C07 | C20 | C21 | H24 | 179.9° | 179.7° |
| C06 | C07 | C08 | N09 | 20.6° | 90.0° |
| C07 | C06 | C05 | H1 | 178.1° | 180.0° |
| C06 | C07 | C08 | H3 | 140.3° | 150.1° |
| C06 | C07 | C08 | H4 | 99.2° | 30.0° |
| C06 | C07 | C20 | H23 | 179.2° | 180.0° |
| C07 | C08 | N09 | H3 | 119.7° | 120.0° |
| C07 | C08 | N09 | H4 | 119.8° | 120.0° |
| C07 | C08 | N09 | C16 | 77.4° | 90.0° |
| C07 | C08 | N09 | C10 | 98.0° | 90.0° |
| C08 | C07 | C06 | H2 | 0.9° | 0.1° |
| C07 | C08 | H3 | H4 | 120.7° | 120.0° |
| C08 | C07 | C20 | H23 | 0.1° | 0.0° |
| C19 | C18 | C17 | H18 | 120.4° | 120.0° |
| C19 | C18 | C17 | H19 | 120.4° | 120.0° |
| C19 | C18 | C17 | C16 | 13.1° | 180.0° |
| C19 | C18 | C17 | H16 | 106.4° | 60.0° |
| C19 | C18 | C17 | H17 | 132.7° | 60.0° |
| C19 | C18 | H18 | H19 | 118.8° | 120.0° |
| C18 | C19 | H20 | H21 | 120.0° | 120.1° |
| C18 | C19 | H20 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H22 | 120.0° | 119.9° |
| C08 | N09 | C16 | C10 | 175.4° | 180.0° |
| C08 | N09 | C16 | C17 | 62.6° | 90.0° |
| C08 | N09 | C10 | O15 | 5.1° | 0.0° |
| C08 | N09 | C10 | C11 | 179.6° | 179.7° |
| N09 | C08 | H3 | H4 | 120.8° | 120.0° |
| C08 | N09 | C16 | H14 | 177.4° | 30.0° |
| C08 | N09 | C16 | H15 | 57.3° | 150.0° |
| C18 | C17 | C16 | N09 | 166.4° | 180.0° |
| C18 | C17 | C16 | H16 | 119.5° | 120.0° |
| C18 | C17 | C16 | H17 | 119.5° | 120.0° |
| C18 | C17 | C16 | H14 | 73.6° | 60.0° |
| C18 | C17 | C16 | H15 | 46.4° | 60.0° |
| C18 | C17 | H16 | H17 | 121.5° | 120.0° |
| C17 | C18 | H18 | H19 | 118.8° | 120.0° |
| C17 | C18 | C19 | H20 | 180.0° | 60.0° |
| C17 | C18 | C19 | H21 | 60.0° | 60.1° |
| C17 | C18 | C19 | H22 | 60.0° | 180.0° |
| N09 | C16 | C17 | H14 | 120.0° | 120.0° |
| N09 | C16 | C17 | H15 | 120.0° | 120.0° |
| C16 | N09 | C10 | O15 | 179.7° | 180.0° |
| C16 | N09 | C10 | C11 | 4.4° | 0.3° |
| C16 | N09 | C08 | H3 | 42.3° | 30.0° |
| C16 | N09 | C08 | H4 | 162.9° | 150.0° |
| N09 | C16 | H14 | H15 | 120.1° | 120.0° |
| N09 | C16 | C17 | H16 | 74.1° | 60.0° |
| N09 | C16 | C17 | H17 | 46.8° | 60.0° |
| C17 | C16 | N09 | C10 | 122.0° | 90.0° |
| C17 | C16 | H14 | H15 | 120.1° | 120.0° |
| C16 | C17 | H16 | H17 | 121.4° | 120.0° |
| C16 | C17 | C18 | H18 | 133.6° | 60.0° |
| C16 | C17 | C18 | H19 | 107.3° | 60.0° |
| N09 | C10 | O15 | C11 | 174.8° | 179.7° |
| N09 | C10 | C11 | C12 | 140.8° | 179.8° |
| C10 | N09 | C08 | H3 | 142.3° | 150.0° |
| C10 | N09 | C08 | H4 | 21.8° | 30.0° |
| N09 | C10 | C11 | H5 | 98.8° | 59.7° |
| N09 | C10 | C11 | H6 | 20.5° | 60.3° |
| C10 | N09 | C16 | H14 | 2.0° | 150.0° |
| C10 | N09 | C16 | H15 | 118.1° | 30.0° |
| O15 | C10 | C11 | C12 | 34.2° | 0.0° |
| O15 | C10 | C11 | H5 | 86.2° | 120.0° |
| O15 | C10 | C11 | H6 | 154.5° | 120.0° |
| C10 | C11 | C12 | H5 | 120.4° | 120.1° |
| C10 | C11 | C12 | H6 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 51.1° | 180.0° |
| C10 | C11 | H5 | H6 | 118.9° | 120.0° |
| C10 | C11 | C12 | H7 | 68.5° | 59.9° |
| C10 | C11 | C12 | H8 | 170.8° | 60.0° |
| C11 | C12 | C13 | H7 | 119.7° | 120.1° |
| C11 | C12 | C13 | H8 | 119.7° | 120.0° |
| C11 | C12 | C13 | C14 | 62.9° | 180.0° |
| C12 | C11 | H5 | H6 | 118.9° | 119.9° |
| C11 | C12 | H7 | H8 | 121.0° | 120.0° |
| C11 | C12 | C13 | H9 | 57.3° | 60.0° |
| C11 | C12 | C13 | H10 | 177.0° | 60.0° |
| C12 | C13 | C14 | H9 | 120.2° | 120.0° |
| C12 | C13 | C14 | H10 | 120.1° | 120.0° |
| C13 | C12 | C11 | H5 | 171.5° | 59.9° |
| C13 | C12 | C11 | H6 | 69.2° | 60.0° |
| C13 | C12 | H7 | H8 | 120.9° | 120.0° |
| C12 | C13 | H9 | H10 | 119.5° | 120.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H12 | 60.0° | 60.0° |
| C12 | C13 | C14 | H13 | 60.0° | 60.0° |
| C14 | C13 | C12 | H7 | 177.4° | 60.0° |
| C14 | C13 | C12 | H8 | 56.8° | 60.0° |
| C14 | C13 | H9 | H10 | 119.5° | 120.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| H1 | C05 | C06 | H2 | 1.9° | 0.1° |
| H5 | C11 | C12 | H7 | 51.8° | 180.0° |
| H5 | C11 | C12 | H8 | 68.9° | 60.1° |
| H6 | C11 | C12 | H7 | 171.1° | 60.0° |
| H6 | C11 | C12 | H8 | 50.4° | 180.0° |
| H7 | C12 | C13 | H9 | 62.4° | 179.9° |
| H7 | C12 | C13 | H10 | 57.3° | 60.1° |
| H8 | C12 | C13 | H9 | 177.0° | 60.0° |
| H8 | C12 | C13 | H10 | 63.3° | 180.0° |
| H9 | C13 | C14 | H11 | 59.8° | 60.0° |
| H9 | C13 | C14 | H12 | 179.8° | 180.0° |
| H9 | C13 | C14 | H13 | 60.2° | 60.0° |
| H10 | C13 | C14 | H11 | 59.9° | 59.9° |
| H10 | C13 | C14 | H12 | 60.1° | 60.0° |
| H10 | C13 | C14 | H13 | 179.9° | 179.9° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | C17 | H16 | 45.9° | 60.0° |
| H14 | C16 | C17 | H17 | 166.8° | 180.0° |
| H15 | C16 | C17 | H16 | 165.9° | 180.0° |
| H15 | C16 | C17 | H17 | 73.1° | 60.0° |
| H16 | C17 | C18 | H18 | 14.0° | 180.0° |
| H16 | C17 | C18 | H19 | 133.2° | 60.0° |
| H17 | C17 | C18 | H18 | 106.9° | 60.0° |
| H17 | C17 | C18 | H19 | 12.2° | 180.0° |
| H18 | C18 | C19 | H20 | 59.6° | 180.0° |
| H18 | C18 | C19 | H21 | 60.4° | 59.9° |
| H18 | C18 | C19 | H22 | 179.6° | 60.0° |
| H19 | C18 | C19 | H20 | 59.6° | 60.0° |
| H19 | C18 | C19 | H21 | 179.6° | 179.9° |
| H19 | C18 | C19 | H22 | 60.4° | 60.0° |
| H20 | C19 | H21 | H22 | 120.0° | 120.0° |
| H23 | C20 | C21 | H24 | 0.1° | 0.0° |
| H25 | N02 | O01 | H26 | 179.1° | 0.0° |
