XOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C12 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.47Å | 1.51Å | |
| C08 | C07 | doub | 1.34Å | 1.34Å | |
| C07 | C04 | sing | 1.47Å | 1.51Å | |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C01 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C15 | sing | 1.48Å | 1.51Å | |
| O02 | C15 | doub | 1.21Å | 1.26Å | |
| C15 | O03 | sing | 1.35Å | 1.26Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å | |
| O03 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C12 | C13 | 121.4° | 119.9° |
| O01 | C12 | C11 | 118.1° | 119.9° |
| C12 | O01 | H11 | 109.5° | 114.0° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | C11 | 120.5° | 120.2° |
| C12 | C13 | H9 | 120.1° | 119.9° |
| C13 | C14 | C09 | 119.5° | 119.9° |
| C14 | C13 | H9 | 120.1° | 120.0° |
| C13 | C14 | H10 | 120.3° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.1° |
| C12 | C11 | H8 | 120.1° | 119.9° |
| C11 | C10 | C09 | 120.6° | 119.9° |
| C11 | C10 | H7 | 119.7° | 120.1° |
| C10 | C11 | H8 | 120.2° | 120.0° |
| C14 | C09 | C10 | 120.0° | 119.8° |
| C14 | C09 | C08 | 122.9° | 120.1° |
| C09 | C14 | H10 | 120.2° | 120.1° |
| C10 | C09 | C08 | 117.1° | 120.1° |
| C09 | C10 | H7 | 119.7° | 120.0° |
| C09 | C08 | C07 | 124.0° | 120.0° |
| C09 | C08 | H6 | 118.0° | 120.0° |
| C08 | C07 | C04 | 125.7° | 120.0° |
| C08 | C07 | H5 | 117.1° | 120.0° |
| C07 | C08 | H6 | 118.0° | 120.0° |
| C07 | C04 | C05 | 118.8° | 120.1° |
| C07 | C04 | C03 | 121.1° | 120.1° |
| C04 | C07 | H5 | 117.2° | 120.0° |
| C05 | C04 | C03 | 120.1° | 119.8° |
| C04 | C05 | C06 | 120.1° | 120.1° |
| C04 | C05 | H3 | 119.9° | 119.9° |
| C04 | C03 | C02 | 119.7° | 119.7° |
| C04 | C03 | H2 | 120.2° | 120.1° |
| C05 | C06 | C01 | 120.0° | 120.3° |
| C06 | C05 | H3 | 119.9° | 120.0° |
| C05 | C06 | H4 | 120.0° | 119.8° |
| C03 | C02 | C01 | 120.0° | 119.8° |
| C03 | C02 | C15 | 120.6° | 120.1° |
| C02 | C03 | H2 | 120.2° | 120.2° |
| C06 | C01 | C02 | 120.1° | 120.2° |
| C06 | C01 | H1 | 119.9° | 119.9° |
| C01 | C06 | H4 | 120.0° | 119.9° |
| C01 | C02 | C15 | 119.4° | 120.1° |
| C02 | C01 | H1 | 120.0° | 119.9° |
| C02 | C15 | O02 | 120.4° | 120.0° |
| C02 | C15 | O03 | 119.7° | 120.0° |
| O02 | C15 | O03 | 119.9° | 120.0° |
| C15 | O03 | H12 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C12 | C13 | C11 | 179.9° | 180.0° |
| O01 | C12 | C13 | C14 | 179.7° | 179.7° |
| O01 | C12 | C11 | C10 | 179.9° | 180.0° |
| O01 | C12 | C11 | H8 | 0.1° | 0.0° |
| O01 | C12 | C13 | H9 | 0.3° | 0.1° |
| C12 | C13 | C14 | H9 | 180.0° | 179.6° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C14 | C09 | 0.0° | 0.6° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C12 | O01 | H11 | 180.0° | 90.1° |
| C14 | C13 | C12 | C11 | 0.2° | 0.3° |
| C13 | C14 | C09 | H10 | 180.0° | 179.5° |
| C13 | C14 | C09 | C10 | 0.4° | 0.5° |
| C13 | C14 | C09 | C08 | 179.9° | 179.8° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.4° | 0.0° |
| C12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C11 | C12 | C13 | H9 | 179.8° | 180.0° |
| C11 | C12 | O01 | H11 | 0.1° | 90.0° |
| C11 | C10 | C09 | C14 | 0.6° | 0.2° |
| C11 | C10 | C09 | H7 | 180.0° | 180.0° |
| C11 | C10 | C09 | C08 | 179.9° | 180.0° |
| C14 | C09 | C10 | C08 | 179.5° | 179.7° |
| C14 | C09 | C08 | C07 | 141.4° | 0.3° |
| C14 | C09 | C08 | H6 | 38.6° | 179.7° |
| C14 | C09 | C10 | H7 | 179.4° | 179.7° |
| C09 | C14 | C13 | H9 | 180.0° | 179.8° |
| C10 | C09 | C08 | C07 | 39.2° | 180.0° |
| C10 | C09 | C08 | H6 | 140.8° | 0.0° |
| C09 | C10 | C11 | H8 | 179.6° | 180.0° |
| C10 | C09 | C14 | H10 | 179.6° | 180.0° |
| C09 | C08 | C07 | H6 | 180.0° | 180.0° |
| C09 | C08 | C07 | C04 | 178.5° | 180.0° |
| C09 | C08 | C07 | H5 | 1.5° | 0.0° |
| C08 | C09 | C10 | H7 | 0.1° | 0.0° |
| C08 | C09 | C14 | H10 | 0.1° | 0.3° |
| C08 | C07 | C04 | H5 | 180.0° | 180.0° |
| C08 | C07 | C04 | C05 | 16.7° | 0.0° |
| C08 | C07 | C04 | C03 | 164.5° | 179.7° |
| C07 | C04 | C05 | C03 | 178.8° | 179.7° |
| C07 | C04 | C05 | C06 | 179.4° | 180.0° |
| C07 | C04 | C03 | C02 | 179.4° | 179.8° |
| C07 | C04 | C03 | H2 | 0.6° | 0.3° |
| C07 | C04 | C05 | H3 | 0.6° | 0.2° |
| C04 | C07 | C08 | H6 | 1.5° | 0.0° |
| C04 | C05 | C06 | H3 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C04 | C05 | C06 | C01 | 0.3° | 0.5° |
| C05 | C04 | C03 | H2 | 179.4° | 180.0° |
| C04 | C05 | C06 | H4 | 179.7° | 179.9° |
| C05 | C04 | C07 | H5 | 163.3° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.3° |
| C04 | C03 | C02 | H2 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.2° | 0.0° |
| C04 | C03 | C02 | C15 | 179.6° | 180.0° |
| C03 | C04 | C05 | H3 | 179.4° | 180.0° |
| C03 | C04 | C07 | H5 | 15.5° | 0.3° |
| C05 | C06 | C01 | H4 | 180.0° | 179.5° |
| C05 | C06 | C01 | C02 | 0.1° | 0.5° |
| C05 | C06 | C01 | H1 | 179.9° | 179.8° |
| C03 | C02 | C01 | C06 | 0.1° | 0.3° |
| C03 | C02 | C01 | C15 | 179.8° | 180.0° |
| C03 | C02 | C15 | O02 | 7.9° | 0.0° |
| C03 | C02 | C15 | O03 | 172.6° | 179.9° |
| C03 | C02 | C01 | H1 | 179.9° | 180.0° |
| C06 | C01 | C02 | H1 | 180.0° | 179.7° |
| C06 | C01 | C02 | C15 | 179.9° | 179.8° |
| C01 | C06 | C05 | H3 | 179.7° | 179.7° |
| C01 | C02 | C15 | O02 | 171.8° | 179.9° |
| C01 | C02 | C15 | O03 | 7.6° | 0.0° |
| C01 | C02 | C03 | H2 | 179.8° | 180.0° |
| C02 | C01 | C06 | H4 | 179.9° | 179.9° |
| C02 | C15 | O02 | O03 | 179.5° | 179.9° |
| C15 | C02 | C01 | H1 | 0.1° | 0.1° |
| C15 | C02 | C03 | H2 | 0.5° | 0.0° |
| C02 | C15 | O03 | H12 | 179.5° | 180.0° |
| O02 | C15 | O03 | H12 | 0.0° | 0.1° |
| H1 | C01 | C06 | H4 | 0.1° | 0.2° |
| H3 | C05 | C06 | H4 | 0.3° | 0.2° |
| H5 | C07 | C08 | H6 | 178.5° | 180.0° |
| H7 | C10 | C11 | H8 | 0.4° | 0.0° |
| H9 | C13 | C14 | H10 | 0.0° | 0.3° |
