YJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| C02 | C04 | sing | 1.48Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.43Å | 1.41Å | |
| C07 | C08 | sing | 1.51Å | 1.55Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.51Å | 1.52Å | |
| C08 | C13 | sing | 1.53Å | 1.53Å | |
| O12 | C10 | doub | 1.21Å | 1.19Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å | |
| O09 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 122.3° | 120.0° |
| O03 | C02 | C04 | 120.5° | 120.0° |
| O01 | C02 | C04 | 117.2° | 120.0° |
| C02 | O01 | H11 | 109.5° | 117.0° |
| C02 | C04 | C15 | 119.3° | 120.1° |
| C02 | C04 | C05 | 119.6° | 120.2° |
| C14 | C15 | C04 | 118.8° | 119.9° |
| C15 | C14 | C07 | 120.9° | 120.1° |
| C14 | C15 | H4 | 120.6° | 120.1° |
| C15 | C14 | H10 | 119.6° | 120.0° |
| C15 | C04 | C05 | 121.1° | 119.7° |
| C04 | C15 | H4 | 120.6° | 120.0° |
| C14 | C07 | C08 | 119.5° | 119.8° |
| C14 | C07 | C06 | 120.0° | 120.3° |
| C07 | C14 | H10 | 119.5° | 119.9° |
| C04 | C05 | C06 | 119.6° | 119.8° |
| C04 | C05 | H5 | 120.2° | 120.0° |
| O09 | C08 | C07 | 109.7° | 109.5° |
| O09 | C08 | C10 | 108.2° | 109.5° |
| O09 | C08 | C13 | 109.6° | 109.5° |
| C08 | O09 | H12 | 109.5° | 114.0° |
| C08 | C07 | C06 | 120.5° | 119.9° |
| C07 | C08 | C10 | 110.4° | 109.5° |
| C07 | C08 | C13 | 109.5° | 109.5° |
| C07 | C06 | C05 | 119.6° | 120.2° |
| C07 | C06 | H6 | 120.2° | 119.8° |
| C06 | C05 | H5 | 120.2° | 120.1° |
| C05 | C06 | H6 | 120.2° | 120.0° |
| C10 | C08 | C13 | 109.3° | 109.4° |
| C08 | C10 | O12 | 118.0° | 120.0° |
| C08 | C10 | C11 | 120.7° | 120.0° |
| C08 | C13 | H1 | 109.5° | 109.5° |
| C08 | C13 | H2 | 109.5° | 109.5° |
| C08 | C13 | H3 | 109.4° | 109.5° |
| O12 | C10 | C11 | 121.3° | 120.0° |
| C10 | C11 | H7 | 109.5° | 109.4° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.4° | 109.5° |
| H1 | C13 | H2 | 109.4° | 109.5° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H7 | C11 | H9 | 109.4° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.3° | 180.0° |
| O03 | C02 | C04 | C15 | 12.8° | 0.0° |
| O03 | C02 | C04 | C05 | 167.7° | 180.0° |
| O03 | C02 | O01 | H11 | 0.0° | 0.0° |
| O01 | C02 | C04 | C15 | 166.5° | 180.0° |
| O01 | C02 | C04 | C05 | 13.0° | 0.1° |
| C02 | C04 | C15 | C14 | 179.8° | 180.0° |
| C02 | C04 | C15 | C05 | 179.4° | 179.9° |
| C02 | C04 | C05 | C06 | 179.2° | 180.0° |
| C02 | C04 | C15 | H4 | 0.2° | 0.2° |
| C02 | C04 | C05 | H5 | 0.8° | 0.1° |
| C04 | C02 | O01 | H11 | 179.3° | 180.0° |
| C14 | C15 | C04 | H4 | 180.0° | 179.7° |
| C15 | C14 | C07 | H10 | 180.0° | 179.9° |
| C14 | C15 | C04 | C05 | 0.3° | 0.0° |
| C15 | C14 | C07 | C08 | 179.7° | 180.0° |
| C15 | C14 | C07 | C06 | 0.0° | 0.0° |
| C04 | C15 | C14 | C07 | 0.4° | 0.0° |
| C15 | C04 | C05 | C06 | 0.2° | 0.0° |
| C15 | C04 | C05 | H5 | 179.8° | 180.0° |
| C04 | C15 | C14 | H10 | 179.6° | 179.9° |
| C14 | C07 | C08 | O09 | 46.9° | 7.9° |
| C14 | C07 | C08 | C06 | 179.6° | 180.0° |
| C14 | C07 | C06 | C05 | 0.5° | 0.0° |
| C14 | C07 | C08 | C10 | 72.3° | 112.1° |
| C14 | C07 | C08 | C13 | 167.3° | 128.0° |
| C07 | C14 | C15 | H4 | 179.6° | 179.7° |
| C14 | C07 | C06 | H6 | 179.5° | 180.0° |
| C04 | C05 | C06 | C07 | 0.6° | 0.1° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C05 | C04 | C15 | H4 | 179.7° | 179.7° |
| C04 | C05 | C06 | H6 | 179.4° | 180.0° |
| O09 | C08 | C07 | C10 | 119.2° | 120.0° |
| O09 | C08 | C07 | C13 | 120.4° | 120.0° |
| O09 | C08 | C07 | C06 | 132.7° | 172.0° |
| O09 | C08 | C10 | C13 | 119.4° | 120.0° |
| O09 | C08 | C10 | O12 | 0.9° | 147.8° |
| O09 | C08 | C10 | C11 | 179.3° | 32.5° |
| O09 | C08 | C13 | H1 | 180.0° | 180.0° |
| O09 | C08 | C13 | H2 | 60.0° | 59.9° |
| O09 | C08 | C13 | H3 | 60.0° | 60.0° |
| C08 | C07 | C06 | C05 | 179.8° | 180.0° |
| C07 | C08 | C10 | C13 | 120.5° | 120.0° |
| C07 | C08 | C10 | O12 | 121.0° | 27.8° |
| C07 | C08 | C10 | C11 | 59.2° | 152.5° |
| C07 | C08 | C13 | H1 | 59.6° | 60.0° |
| C07 | C08 | C13 | H2 | 179.6° | 180.0° |
| C07 | C08 | C13 | H3 | 60.4° | 60.1° |
| C08 | C07 | C06 | H6 | 0.2° | 0.0° |
| C08 | C07 | C14 | H10 | 0.3° | 0.1° |
| C07 | C08 | O09 | H12 | 120.9° | 60.0° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C06 | C07 | C08 | C10 | 108.1° | 68.0° |
| C06 | C07 | C08 | C13 | 12.4° | 52.0° |
| C07 | C06 | C05 | H5 | 179.4° | 180.0° |
| C06 | C07 | C14 | H10 | 180.0° | 179.9° |
| C08 | C10 | O12 | C11 | 179.9° | 179.8° |
| C10 | C08 | C13 | H1 | 61.5° | 60.0° |
| C10 | C08 | C13 | H2 | 58.5° | 60.0° |
| C10 | C08 | C13 | H3 | 178.5° | 179.9° |
| C08 | C10 | C11 | H7 | 179.9° | 0.0° |
| C08 | C10 | C11 | H8 | 59.9° | 120.0° |
| C08 | C10 | C11 | H9 | 60.1° | 120.0° |
| C10 | C08 | O09 | H12 | 0.4° | 60.0° |
| C13 | C08 | C10 | O12 | 118.5° | 92.2° |
| C13 | C08 | C10 | C11 | 61.4° | 87.5° |
| C08 | C13 | H1 | H2 | 120.0° | 120.0° |
| C08 | C13 | H1 | H3 | 120.0° | 120.0° |
| C08 | C13 | H2 | H3 | 120.0° | 119.9° |
| C13 | C08 | O09 | H12 | 118.8° | 180.0° |
| O12 | C10 | C11 | H7 | 0.0° | 179.7° |
| O12 | C10 | C11 | H8 | 120.0° | 59.7° |
| O12 | C10 | C11 | H9 | 120.0° | 60.3° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.0° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | C14 | H10 | 0.4° | 0.3° |
| H5 | C05 | C06 | H6 | 0.6° | 0.0° |
| H7 | C11 | H8 | H9 | 120.0° | 120.0° |
