XHY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C25 | doub | 1.37Å | 1.40Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| O23 | C21 | doub | 1.21Å | 1.27Å | |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C24 | C19 | sing | 1.46Å | 1.44Å | Aromatic |
| C24 | C05 | doub | 1.41Å | 1.41Å | Aromatic |
| C21 | O22 | sing | 1.34Å | 1.27Å | |
| C19 | C07 | doub | 1.36Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | O06 | sing | 1.35Å | 1.36Å | Aromatic |
| C07 | O06 | sing | 1.35Å | 1.31Å | Aromatic |
| C07 | C08 | sing | 1.43Å | 1.49Å | |
| C08 | C09 | trip | 1.17Å | 1.15Å | |
| C09 | C10 | sing | 1.43Å | 1.49Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.51Å | |
| O18 | C16 | doub | 1.22Å | 1.27Å | |
| C16 | O17 | sing | 1.35Å | 1.26Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| O17 | H12 | sing | 0.97Å | 0.95Å | |
| O22 | H13 | sing | 0.97Å | 0.95Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C25 | 120.4° | 119.8° |
| C01 | C02 | C03 | 117.9° | 119.8° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C25 | C02 | C03 | 121.7° | 120.4° |
| C02 | C25 | C24 | 118.7° | 119.7° |
| C02 | C25 | H14 | 120.6° | 120.2° |
| C02 | C03 | C04 | 118.8° | 120.8° |
| C02 | C03 | H7 | 120.6° | 119.6° |
| C25 | C24 | C19 | 134.8° | 134.2° |
| C25 | C24 | C05 | 119.8° | 120.1° |
| C24 | C25 | H14 | 120.6° | 120.1° |
| O23 | C21 | C20 | 121.2° | 120.0° |
| O23 | C21 | O22 | 118.3° | 120.0° |
| C03 | C04 | C05 | 120.6° | 119.9° |
| C04 | C03 | H7 | 120.6° | 119.6° |
| C03 | C04 | H8 | 119.6° | 120.1° |
| C21 | C20 | C19 | 106.9° | 109.5° |
| C20 | C21 | O22 | 120.4° | 120.0° |
| C21 | C20 | H2 | 110.1° | 109.5° |
| C21 | C20 | H3 | 110.1° | 109.5° |
| C20 | C19 | C24 | 127.4° | 127.0° |
| C20 | C19 | C07 | 128.1° | 126.9° |
| C19 | C20 | H2 | 110.1° | 109.4° |
| C19 | C20 | H3 | 110.1° | 109.5° |
| C19 | C24 | C05 | 105.4° | 105.7° |
| C24 | C19 | C07 | 104.3° | 106.1° |
| C24 | C05 | C04 | 120.3° | 119.1° |
| C24 | C05 | O06 | 110.1° | 107.7° |
| C21 | O22 | H13 | 109.5° | 117.0° |
| C19 | C07 | O06 | 112.1° | 109.7° |
| C19 | C07 | C08 | 127.5° | 125.2° |
| C04 | C05 | O06 | 129.6° | 133.2° |
| C05 | C04 | H8 | 119.7° | 120.1° |
| C05 | O06 | C07 | 108.0° | 110.9° |
| O06 | C07 | C08 | 120.3° | 125.2° |
| C07 | C08 | C09 | 174.8° | 180.0° |
| C08 | C09 | C10 | 175.9° | 180.0° |
| C09 | C10 | C11 | 117.3° | 120.0° |
| C09 | C10 | C15 | 120.9° | 120.0° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | C15 | 121.8° | 119.9° |
| C10 | C11 | H9 | 120.4° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C12 | C11 | H9 | 120.4° | 120.0° |
| C11 | C12 | H10 | 120.3° | 120.0° |
| C10 | C15 | C14 | 118.6° | 120.0° |
| C10 | C15 | H1 | 120.7° | 120.0° |
| C12 | C13 | C14 | 121.0° | 120.0° |
| C12 | C13 | C16 | 119.3° | 120.0° |
| C13 | C12 | H10 | 120.3° | 120.0° |
| C15 | C14 | C13 | 120.0° | 120.1° |
| C14 | C15 | H1 | 120.7° | 120.0° |
| C15 | C14 | H11 | 120.0° | 120.0° |
| C14 | C13 | C16 | 119.7° | 120.0° |
| C13 | C14 | H11 | 120.0° | 119.9° |
| C13 | C16 | O18 | 120.3° | 120.0° |
| C13 | C16 | O17 | 117.4° | 120.0° |
| O18 | C16 | O17 | 122.4° | 120.0° |
| C16 | O17 | H12 | 109.5° | 117.0° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C25 | C03 | 179.1° | 180.0° |
| C01 | C02 | C25 | C24 | 179.4° | 180.0° |
| C01 | C02 | C03 | C04 | 178.2° | 179.7° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.0° |
| C01 | C02 | C03 | H7 | 1.8° | 0.1° |
| C01 | C02 | C25 | H14 | 0.6° | 0.0° |
| C02 | C25 | C24 | H14 | 180.0° | 180.0° |
| C25 | C02 | C03 | C04 | 1.0° | 0.4° |
| C02 | C25 | C24 | C19 | 180.0° | 180.0° |
| C02 | C25 | C24 | C05 | 2.6° | 0.3° |
| C25 | C02 | C01 | H4 | 90.5° | 90.0° |
| C25 | C02 | C01 | H5 | 149.6° | 150.0° |
| C25 | C02 | C01 | H6 | 29.5° | 30.0° |
| C25 | C02 | C03 | H7 | 179.0° | 179.9° |
| C03 | C02 | C25 | C24 | 1.4° | 0.0° |
| C02 | C03 | C04 | H7 | 180.0° | 179.6° |
| C02 | C03 | C04 | C05 | 2.2° | 0.4° |
| C03 | C02 | C01 | H4 | 90.4° | 90.0° |
| C03 | C02 | C01 | H5 | 29.6° | 30.0° |
| C03 | C02 | C01 | H6 | 149.6° | 150.0° |
| C02 | C03 | C04 | H8 | 177.8° | 179.9° |
| C03 | C02 | C25 | H14 | 178.5° | 180.0° |
| C25 | C24 | C19 | C20 | 3.7° | 0.3° |
| C25 | C24 | C19 | C05 | 177.7° | 179.7° |
| C25 | C24 | C19 | C07 | 179.2° | 179.7° |
| C25 | C24 | C05 | C04 | 1.4° | 0.2° |
| C25 | C24 | C05 | O06 | 179.6° | 179.8° |
| O23 | C21 | C20 | O22 | 177.2° | 179.9° |
| O23 | C21 | C20 | C19 | 106.1° | 0.1° |
| O23 | C21 | C20 | H2 | 134.3° | 120.0° |
| O23 | C21 | C20 | H3 | 13.6° | 119.9° |
| O23 | C21 | O22 | H13 | 0.0° | 0.0° |
| C03 | C04 | C05 | C24 | 1.0° | 0.1° |
| C03 | C04 | C05 | H8 | 180.0° | 179.7° |
| C03 | C04 | C05 | O06 | 177.7° | 179.9° |
| C21 | C20 | C19 | H2 | 119.6° | 120.0° |
| C21 | C20 | C19 | H3 | 119.6° | 120.0° |
| C21 | C20 | C19 | C24 | 73.6° | 90.0° |
| C21 | C20 | C19 | C07 | 102.8° | 90.0° |
| C21 | C20 | H2 | H3 | 121.2° | 120.0° |
| C20 | C21 | O22 | H13 | 177.3° | 180.0° |
| C20 | C19 | C24 | C07 | 177.1° | 180.0° |
| C20 | C19 | C24 | C05 | 178.6° | 180.0° |
| C19 | C20 | C21 | O22 | 71.1° | 180.0° |
| C20 | C19 | C07 | O06 | 178.2° | 180.0° |
| C20 | C19 | C07 | C08 | 1.5° | 0.1° |
| C19 | C20 | H2 | H3 | 121.2° | 120.0° |
| C19 | C24 | C05 | C04 | 179.5° | 180.0° |
| C19 | C24 | C05 | O06 | 1.5° | 0.0° |
| C24 | C19 | C07 | O06 | 1.1° | 0.0° |
| C24 | C19 | C07 | C08 | 178.6° | 180.0° |
| C24 | C19 | C20 | H2 | 166.8° | 30.0° |
| C24 | C19 | C20 | H3 | 46.0° | 150.0° |
| C19 | C24 | C25 | H14 | 0.1° | 0.0° |
| C05 | C24 | C19 | C07 | 1.5° | 0.0° |
| C24 | C05 | C04 | O06 | 178.7° | 180.0° |
| C24 | C05 | O06 | C07 | 0.9° | 0.0° |
| C24 | C05 | C04 | H8 | 179.0° | 179.7° |
| C05 | C24 | C25 | H14 | 177.3° | 179.7° |
| O22 | C21 | C20 | H2 | 48.5° | 60.1° |
| O22 | C21 | C20 | H3 | 169.2° | 60.0° |
| C19 | C07 | O06 | C05 | 0.2° | 0.0° |
| C19 | C07 | O06 | C08 | 179.7° | 179.9° |
| C19 | C07 | C08 | C09 | 155.9° | 149.4° |
| C07 | C19 | C20 | H2 | 16.8° | 150.0° |
| C07 | C19 | C20 | H3 | 137.6° | 30.0° |
| C04 | C05 | O06 | C07 | 179.7° | 180.0° |
| C05 | C04 | C03 | H7 | 177.8° | 180.0° |
| C05 | O06 | C07 | C08 | 179.5° | 180.0° |
| O06 | C05 | C04 | H8 | 2.3° | 0.2° |
| O06 | C07 | C08 | C09 | 23.8° | 30.6° |
| C07 | C08 | C09 | C10 | 94.6° | 48.0° |
| C08 | C09 | C10 | C11 | 52.2° | 78.4° |
| C08 | C09 | C10 | C15 | 129.1° | 101.4° |
| C09 | C10 | C11 | C15 | 178.7° | 179.8° |
| C09 | C10 | C11 | C12 | 179.8° | 179.8° |
| C09 | C10 | C15 | C14 | 179.0° | 180.0° |
| C09 | C10 | C15 | H1 | 0.9° | 0.0° |
| C09 | C10 | C11 | H9 | 0.2° | 0.3° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.2° | 0.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.3° |
| C11 | C10 | C15 | H1 | 179.6° | 179.8° |
| C10 | C11 | C12 | H10 | 177.8° | 180.0° |
| C12 | C11 | C10 | C15 | 1.5° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.9° | 0.3° |
| C11 | C12 | C13 | C16 | 179.8° | 179.7° |
| C10 | C15 | C14 | H1 | 180.0° | 179.9° |
| C10 | C15 | C14 | C13 | 0.0° | 0.6° |
| C15 | C10 | C11 | H9 | 178.6° | 180.0° |
| C10 | C15 | C14 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.6° |
| C12 | C13 | C14 | C16 | 178.2° | 179.4° |
| C12 | C13 | C16 | O18 | 50.1° | 179.5° |
| C12 | C13 | C16 | O17 | 129.1° | 0.6° |
| C13 | C12 | C11 | H9 | 177.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.2° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 179.4° |
| C15 | C14 | C13 | C16 | 179.0° | 180.0° |
| C14 | C13 | C16 | O18 | 131.6° | 0.0° |
| C14 | C13 | C16 | O17 | 49.2° | 180.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.5° |
| C14 | C13 | C12 | H10 | 178.1° | 179.7° |
| C13 | C16 | O18 | O17 | 179.2° | 180.0° |
| C16 | C13 | C12 | H10 | 0.1° | 0.3° |
| C16 | C13 | C14 | H11 | 1.0° | 0.6° |
| C13 | C16 | O17 | H12 | 179.2° | 180.0° |
| O18 | C16 | O17 | H12 | 0.0° | 0.0° |
| H1 | C15 | C14 | H11 | 0.0° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H7 | C03 | C04 | H8 | 2.2° | 0.4° |
| H9 | C11 | C12 | H10 | 2.2° | 0.1° |
