XFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.46Å | |
| C02 | C25 | doub | 1.37Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.37Å | Aromatic |
| O22 | C21 | doub | 1.21Å | 1.20Å | |
| C03 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.65Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C24 | C19 | sing | 1.46Å | 1.48Å | Aromatic |
| C24 | C05 | doub | 1.41Å | 1.42Å | Aromatic |
| C21 | O23 | sing | 1.34Å | 1.21Å | |
| C19 | C07 | doub | 1.36Å | 1.35Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C05 | O06 | sing | 1.35Å | 1.39Å | Aromatic |
| C07 | O06 | sing | 1.35Å | 1.47Å | Aromatic |
| C07 | C08 | sing | 1.43Å | 1.46Å | |
| C08 | C09 | trip | 1.17Å | 1.22Å | |
| C09 | C10 | sing | 1.43Å | 1.51Å | |
| C10 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.50Å | Aromatic |
| C18 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.26Å | |
| C11 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.61Å | |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | O17 | sing | 1.35Å | 1.24Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | 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 | |
| O17 | H11 | sing | 0.97Å | 0.95Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| O23 | 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 | 122.7° | 119.8° |
| C01 | C02 | C03 | 123.6° | 119.8° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.4° |
| C02 | C01 | H6 | 109.4° | 109.5° |
| C25 | C02 | C03 | 113.7° | 120.4° |
| C02 | C25 | C24 | 128.2° | 119.7° |
| C02 | C25 | H14 | 115.9° | 120.1° |
| C02 | C03 | C04 | 121.9° | 120.7° |
| C02 | C03 | H7 | 119.1° | 119.6° |
| C25 | C24 | C19 | 140.6° | 134.2° |
| C25 | C24 | C05 | 114.5° | 120.1° |
| C24 | C25 | H14 | 115.9° | 120.1° |
| O22 | C21 | C20 | 117.1° | 120.0° |
| O22 | C21 | O23 | 130.0° | 120.0° |
| C03 | C04 | C05 | 121.7° | 119.9° |
| C04 | C03 | H7 | 119.0° | 119.6° |
| C03 | C04 | H8 | 119.1° | 120.0° |
| C21 | C20 | C19 | 114.7° | 109.5° |
| C20 | C21 | O23 | 112.9° | 120.0° |
| C21 | C20 | H2 | 108.2° | 109.5° |
| C21 | C20 | H3 | 108.1° | 109.5° |
| C20 | C19 | C24 | 124.2° | 127.0° |
| C20 | C19 | C07 | 126.6° | 126.9° |
| C19 | C20 | H2 | 108.1° | 109.4° |
| C19 | C20 | H3 | 108.2° | 109.4° |
| C19 | C24 | C05 | 104.9° | 105.7° |
| C24 | C19 | C07 | 109.2° | 106.1° |
| C24 | C05 | C04 | 120.0° | 119.2° |
| C24 | C05 | O06 | 110.8° | 107.7° |
| C21 | O23 | H13 | 109.5° | 117.1° |
| C19 | C07 | O06 | 108.8° | 109.7° |
| C19 | C07 | C08 | 133.6° | 125.2° |
| C04 | C05 | O06 | 129.1° | 133.2° |
| C05 | C04 | H8 | 119.1° | 120.1° |
| C05 | O06 | C07 | 106.3° | 110.9° |
| O06 | C07 | C08 | 117.6° | 125.1° |
| C07 | C08 | C09 | 174.3° | 180.0° |
| C08 | C09 | C10 | 175.8° | 180.0° |
| C09 | C10 | C18 | 124.2° | 120.1° |
| C09 | C10 | C11 | 130.6° | 120.1° |
| C18 | C10 | C11 | 105.2° | 119.8° |
| C10 | C18 | C14 | 130.5° | 119.7° |
| C10 | C18 | H12 | 114.8° | 120.2° |
| C10 | C11 | C12 | 126.5° | 120.2° |
| C10 | C11 | H9 | 116.7° | 119.9° |
| C18 | C14 | C15 | 124.8° | 120.1° |
| C18 | C14 | C13 | 117.9° | 119.8° |
| C14 | C18 | H12 | 114.8° | 120.2° |
| O16 | C15 | C14 | 116.5° | 120.0° |
| O16 | C15 | O17 | 123.4° | 120.0° |
| C11 | C12 | C13 | 122.9° | 120.3° |
| C12 | C11 | H9 | 116.7° | 119.9° |
| C11 | C12 | H10 | 118.5° | 119.8° |
| C15 | C14 | C13 | 117.3° | 120.1° |
| C14 | C15 | O17 | 120.1° | 120.0° |
| C14 | C13 | C12 | 116.9° | 120.2° |
| C14 | C13 | H1 | 121.5° | 119.9° |
| C15 | O17 | H11 | 109.5° | 117.0° |
| C12 | C13 | H1 | 121.5° | 119.9° |
| C13 | C12 | H10 | 118.6° | 119.8° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C25 | C03 | 178.9° | 179.9° |
| C01 | C02 | C25 | C24 | 179.0° | 180.0° |
| C01 | C02 | C03 | C04 | 178.2° | 179.6° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 119.9° |
| C01 | C02 | C03 | H7 | 1.8° | 0.1° |
| C01 | C02 | C25 | H14 | 1.0° | 0.1° |
| C02 | C25 | C24 | H14 | 180.0° | 179.9° |
| C25 | C02 | C03 | C04 | 0.8° | 0.4° |
| C02 | C25 | C24 | C19 | 179.8° | 180.0° |
| C02 | C25 | C24 | C05 | 0.4° | 0.3° |
| C25 | C02 | C01 | H4 | 89.4° | 90.0° |
| C25 | C02 | C01 | H5 | 150.5° | 150.0° |
| C25 | C02 | C01 | H6 | 30.6° | 30.1° |
| C25 | C02 | C03 | H7 | 179.3° | 180.0° |
| C03 | C02 | C25 | C24 | 0.0° | 0.0° |
| C02 | C03 | C04 | H7 | 180.0° | 179.6° |
| C02 | C03 | C04 | C05 | 2.1° | 0.5° |
| C03 | C02 | C01 | H4 | 89.4° | 89.9° |
| C03 | C02 | C01 | H5 | 30.6° | 30.1° |
| C03 | C02 | C01 | H6 | 150.6° | 150.0° |
| C02 | C03 | C04 | H8 | 177.9° | 180.0° |
| C03 | C02 | C25 | H14 | 180.0° | 180.0° |
| C25 | C24 | C19 | C20 | 1.0° | 0.2° |
| C25 | C24 | C19 | C05 | 179.4° | 179.7° |
| C25 | C24 | C19 | C07 | 179.3° | 179.7° |
| C25 | C24 | C05 | C04 | 1.7° | 0.2° |
| C25 | C24 | C05 | O06 | 179.8° | 179.7° |
| O22 | C21 | C20 | O23 | 178.0° | 180.0° |
| O22 | C21 | C20 | C19 | 124.4° | 0.0° |
| O22 | C21 | C20 | H2 | 114.8° | 120.0° |
| O22 | C21 | C20 | H3 | 3.6° | 120.0° |
| O22 | C21 | O23 | H13 | 0.0° | 0.0° |
| C03 | C04 | C05 | C24 | 2.5° | 0.2° |
| C03 | C04 | C05 | H8 | 180.0° | 179.4° |
| C03 | C04 | C05 | O06 | 179.2° | 179.9° |
| C21 | C20 | C19 | H2 | 120.8° | 120.0° |
| C21 | C20 | C19 | H3 | 120.8° | 120.0° |
| C21 | C20 | C19 | C24 | 75.5° | 90.0° |
| C21 | C20 | C19 | C07 | 102.6° | 90.0° |
| C21 | C20 | H2 | H3 | 117.6° | 120.1° |
| C20 | C21 | O23 | H13 | 177.7° | 180.0° |
| C20 | C19 | C24 | C07 | 178.4° | 180.0° |
| C20 | C19 | C24 | C05 | 179.7° | 180.0° |
| C19 | C20 | C21 | O23 | 53.6° | 180.0° |
| C20 | C19 | C07 | O06 | 179.9° | 179.9° |
| C20 | C19 | C07 | C08 | 3.3° | 0.1° |
| C19 | C20 | H2 | H3 | 117.6° | 119.9° |
| C19 | C24 | C05 | C04 | 178.8° | 180.0° |
| C19 | C24 | C05 | O06 | 0.3° | 0.0° |
| C24 | C19 | C07 | O06 | 1.8° | 0.0° |
| C24 | C19 | C07 | C08 | 178.4° | 180.0° |
| C24 | C19 | C20 | H2 | 163.8° | 30.0° |
| C24 | C19 | C20 | H3 | 45.3° | 150.0° |
| C19 | C24 | C25 | H14 | 0.2° | 0.1° |
| C05 | C24 | C19 | C07 | 1.3° | 0.0° |
| C24 | C05 | C04 | O06 | 178.2° | 179.9° |
| C24 | C05 | O06 | C07 | 0.8° | 0.1° |
| C24 | C05 | C04 | H8 | 177.5° | 179.7° |
| C05 | C24 | C25 | H14 | 179.6° | 179.7° |
| O23 | C21 | C20 | H2 | 67.2° | 60.0° |
| O23 | C21 | C20 | H3 | 174.4° | 60.1° |
| C19 | C07 | O06 | C05 | 1.6° | 0.1° |
| C19 | C07 | O06 | C08 | 177.2° | 180.0° |
| C19 | C07 | C08 | C09 | 158.5° | 66.2° |
| C07 | C19 | C20 | H2 | 18.2° | 150.0° |
| C07 | C19 | C20 | H3 | 136.6° | 30.1° |
| C04 | C05 | O06 | C07 | 177.6° | 180.0° |
| C05 | C04 | C03 | H7 | 177.9° | 179.9° |
| C05 | O06 | C07 | C08 | 178.8° | 179.9° |
| O06 | C05 | C04 | H8 | 0.7° | 0.4° |
| O06 | C07 | C08 | C09 | 25.1° | 113.8° |
| C07 | C08 | C09 | C10 | 0.3° | 180.0° |
| C08 | C09 | C10 | C18 | 147.7° | 113.9° |
| C08 | C09 | C10 | C11 | 31.9° | 66.0° |
| C09 | C10 | C18 | C11 | 179.7° | 179.8° |
| C09 | C10 | C18 | C14 | 178.8° | 179.7° |
| C09 | C10 | C11 | C12 | 179.6° | 179.7° |
| C09 | C10 | C11 | H9 | 0.4° | 0.2° |
| C09 | C10 | C18 | H12 | 1.2° | 0.1° |
| C10 | C18 | C14 | H12 | 180.0° | 179.8° |
| C18 | C10 | C11 | C12 | 0.8° | 0.1° |
| C10 | C18 | C14 | C15 | 179.8° | 179.9° |
| C10 | C18 | C14 | C13 | 1.5° | 0.1° |
| C18 | C10 | C11 | H9 | 179.2° | 179.9° |
| C11 | C10 | C18 | C14 | 1.6° | 0.1° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H10 | 179.9° | 180.0° |
| C11 | C10 | C18 | H12 | 178.4° | 180.0° |
| C18 | C14 | C15 | O16 | 13.0° | 0.0° |
| C18 | C14 | C15 | C13 | 178.3° | 180.0° |
| C18 | C14 | C15 | O17 | 168.6° | 180.0° |
| C18 | C14 | C13 | C12 | 0.4° | 0.0° |
| C18 | C14 | C13 | H1 | 179.6° | 180.0° |
| O16 | C15 | C14 | O17 | 178.4° | 180.0° |
| O16 | C15 | C14 | C13 | 165.3° | 180.0° |
| O16 | C15 | O17 | H11 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | H1 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 178.8° | 180.0° |
| C15 | C14 | C13 | H1 | 1.2° | 0.0° |
| C14 | C15 | O17 | H11 | 178.2° | 179.9° |
| C15 | C14 | C18 | H12 | 0.1° | 0.1° |
| C13 | C14 | C15 | O17 | 13.1° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.9° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C13 | C14 | C18 | H12 | 178.4° | 179.9° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| H1 | C13 | C12 | H10 | 0.3° | 0.1° |
| H4 | C01 | H5 | H6 | 120.0° | 120.1° |
| H7 | C03 | C04 | H8 | 2.0° | 0.5° |
| H9 | C11 | C12 | H10 | 0.0° | 0.1° |
