ORE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C21 | sing | 1.35Å | 1.24Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C21 | O6 | doub | 1.21Å | 1.24Å | |
| C21 | C17 | sing | 1.48Å | 1.50Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.48Å | 1.48Å | |
| C19 | C14 | doub | 1.41Å | 1.49Å | Aromatic |
| C20 | O5 | doub | 1.35Å | 1.25Å | |
| C20 | O4 | sing | 1.21Å | 1.25Å | |
| O4 | HO4 | sing | 2.21Å | 0.95Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C14 | C10 | sing | 1.47Å | 1.51Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.51Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.48Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.45Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.34Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C7 | F2 | sing | 1.35Å | 1.30Å | |
| C7 | C6 | sing | 1.41Å | 1.49Å | Aromatic |
| C6 | O3 | doub | 1.23Å | 1.43Å | |
| C6 | C5 | sing | 1.40Å | 1.51Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C3 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C13 | sing | 1.36Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | F1 | sing | 1.35Å | 1.33Å | |
| C13 | C1 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | O2 | sing | 1.35Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C1 | O1 | sing | 1.36Å | 1.31Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | O7 | HO7 | 121.8° | 120.0° |
| O7 | C21 | O6 | 121.8° | 120.0° |
| O7 | C21 | C17 | 119.0° | 120.0° |
| O6 | C21 | C17 | 119.2° | 120.0° |
| C21 | C17 | C18 | 118.2° | 119.9° |
| C21 | C17 | C16 | 121.4° | 119.9° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C17 | C18 | C19 | 120.4° | 119.9° |
| C17 | C18 | H18 | 120.0° | 120.1° |
| C17 | C16 | C15 | 120.9° | 120.3° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C19 | C18 | H18 | 119.5° | 120.1° |
| C18 | C19 | C20 | 116.2° | 120.2° |
| C18 | C19 | C14 | 119.9° | 119.7° |
| C20 | C19 | C14 | 123.9° | 120.1° |
| C19 | C20 | O5 | 118.1° | 120.0° |
| C19 | C20 | O4 | 118.0° | 120.0° |
| C19 | C14 | C15 | 117.4° | 119.8° |
| C19 | C14 | C10 | 123.0° | 120.1° |
| O5 | C20 | O4 | 123.9° | 120.0° |
| C20 | O4 | HO4 | 118.0° | 83.9° |
| C15 | C16 | H16 | 119.1° | 119.8° |
| C16 | C15 | C14 | 121.0° | 120.2° |
| C16 | C15 | H15 | 119.6° | 119.9° |
| C14 | C15 | H15 | 119.4° | 119.9° |
| C15 | C14 | C10 | 119.6° | 120.1° |
| C14 | C10 | C9 | 123.0° | 121.2° |
| C14 | C10 | C11 | 117.2° | 121.1° |
| C9 | C10 | C11 | 119.8° | 117.6° |
| C10 | C9 | C8 | 122.5° | 120.3° |
| C10 | C9 | C4 | 120.5° | 119.5° |
| C10 | C11 | C12 | 123.1° | 120.9° |
| C10 | C11 | C3 | 118.3° | 119.0° |
| C8 | C9 | C4 | 116.9° | 120.3° |
| C9 | C8 | C7 | 121.2° | 120.0° |
| C9 | C8 | H8 | 124.2° | 120.0° |
| C9 | C4 | C5 | 122.2° | 119.3° |
| C9 | C4 | O2 | 120.7° | 121.1° |
| C7 | C8 | H8 | 114.6° | 120.0° |
| C8 | C7 | F2 | 119.4° | 119.9° |
| C8 | C7 | C6 | 123.6° | 120.1° |
| F2 | C7 | C6 | 116.9° | 119.9° |
| C7 | C6 | O3 | 111.9° | 119.8° |
| C7 | C6 | C5 | 112.9° | 120.4° |
| O3 | C6 | C5 | 113.3° | 119.8° |
| C6 | C5 | C4 | 123.1° | 119.9° |
| C6 | C5 | H5 | 125.1° | 120.0° |
| C5 | C4 | O2 | 117.1° | 119.6° |
| C4 | C5 | H5 | 111.8° | 120.1° |
| C4 | O2 | C3 | 120.9° | 122.4° |
| C12 | C11 | C3 | 118.5° | 120.1° |
| C11 | C12 | C13 | 120.5° | 119.8° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C11 | C3 | O2 | 119.7° | 120.5° |
| C11 | C3 | C2 | 120.7° | 119.2° |
| C13 | C12 | H12 | 119.5° | 120.1° |
| C12 | C13 | F1 | 123.4° | 119.8° |
| C12 | C13 | C1 | 120.0° | 120.3° |
| F1 | C13 | C1 | 116.5° | 119.9° |
| C13 | C1 | C2 | 120.2° | 120.6° |
| C13 | C1 | O1 | 118.2° | 119.7° |
| O2 | C3 | C2 | 119.5° | 120.3° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | H2 | 120.3° | 120.1° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C2 | C1 | O1 | 121.6° | 119.7° |
| C1 | O1 | HO1 | 118.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C21 | O6 | C17 | 179.6° | 179.9° |
| O7 | C21 | C17 | C18 | 1.9° | 179.7° |
| O7 | C21 | C17 | C16 | 178.4° | 0.0° |
| HO7 | O7 | C21 | O6 | 180.0° | 0.0° |
| HO7 | O7 | C21 | C17 | 0.3° | 180.0° |
| O6 | C21 | C17 | C18 | 177.7° | 0.2° |
| O6 | C21 | C17 | C16 | 1.9° | 180.0° |
| C21 | C17 | C18 | C16 | 179.6° | 179.7° |
| C21 | C17 | C18 | C19 | 179.8° | 179.8° |
| C21 | C17 | C18 | H18 | 0.2° | 0.2° |
| C21 | C17 | C16 | C15 | 180.0° | 180.0° |
| C21 | C17 | C16 | H16 | 0.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.5° |
| C17 | C18 | C19 | C20 | 179.8° | 179.7° |
| C17 | C18 | C19 | C14 | 0.3° | 0.5° |
| C18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C18 | C17 | C16 | H16 | 179.6° | 179.8° |
| C16 | C17 | C18 | C19 | 0.1° | 0.5° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.0° |
| C17 | C16 | C15 | H15 | 179.2° | 180.0° |
| C18 | C19 | C20 | C14 | 179.5° | 179.9° |
| C18 | C19 | C20 | O5 | 68.8° | 0.2° |
| C18 | C19 | C20 | O4 | 108.8° | 179.8° |
| C18 | C19 | C14 | C15 | 0.6° | 0.2° |
| C18 | C19 | C14 | C10 | 178.9° | 179.8° |
| H18 | C18 | C19 | C20 | 0.2° | 0.2° |
| H18 | C18 | C19 | C14 | 179.7° | 180.0° |
| C19 | C20 | O5 | O4 | 177.5° | 180.0° |
| C19 | C20 | O4 | HO4 | 180.0° | 0.7° |
| C20 | C19 | C14 | C15 | 179.9° | 180.0° |
| C20 | C19 | C14 | C10 | 1.7° | 0.1° |
| C14 | C19 | C20 | O5 | 111.7° | 180.0° |
| C14 | C19 | C20 | O4 | 70.6° | 0.0° |
| C19 | C14 | C15 | C16 | 0.9° | 0.1° |
| C19 | C14 | C15 | C10 | 178.3° | 179.9° |
| C19 | C14 | C15 | H15 | 179.1° | 180.0° |
| C19 | C14 | C10 | C9 | 104.7° | 74.9° |
| C19 | C14 | C10 | C11 | 76.0° | 104.7° |
| O5 | C20 | O4 | HO4 | 2.5° | 179.3° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C10 | 179.2° | 180.0° |
| H16 | C16 | C15 | C14 | 179.2° | 179.9° |
| H16 | C16 | C15 | H15 | 0.8° | 0.0° |
| C15 | C14 | C10 | C9 | 77.0° | 105.0° |
| C15 | C14 | C10 | C11 | 102.2° | 75.3° |
| H15 | C15 | C14 | C10 | 0.8° | 0.0° |
| C14 | C10 | C9 | C11 | 179.2° | 179.7° |
| C14 | C10 | C9 | C8 | 0.5° | 0.1° |
| C14 | C10 | C9 | C4 | 179.7° | 179.9° |
| C14 | C10 | C11 | C12 | 0.5° | 0.6° |
| C14 | C10 | C11 | C3 | 179.7° | 179.9° |
| C10 | C9 | C8 | C4 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 179.8° | 180.0° |
| C10 | C9 | C8 | H8 | 0.2° | 0.1° |
| C10 | C9 | C4 | C5 | 179.7° | 180.0° |
| C10 | C9 | C4 | O2 | 0.3° | 0.0° |
| C9 | C10 | C11 | C12 | 179.8° | 179.7° |
| C9 | C10 | C11 | C3 | 0.4° | 0.5° |
| C11 | C10 | C9 | C8 | 179.7° | 179.7° |
| C11 | C10 | C9 | C4 | 0.5° | 0.3° |
| C10 | C11 | C12 | C3 | 179.8° | 179.3° |
| C10 | C11 | C12 | C13 | 179.6° | 179.7° |
| C10 | C11 | C12 | H12 | 0.3° | 0.5° |
| C10 | C11 | C3 | O2 | 0.2° | 0.5° |
| C10 | C11 | C3 | C2 | 179.7° | 179.7° |
| C9 | C8 | C7 | H8 | 179.9° | 179.9° |
| C9 | C8 | C7 | F2 | 179.3° | 180.0° |
| C9 | C8 | C7 | C6 | 1.4° | 0.0° |
| C8 | C9 | C4 | C5 | 0.5° | 0.0° |
| C8 | C9 | C4 | O2 | 179.9° | 180.0° |
| C4 | C9 | C8 | C7 | 0.3° | 0.1° |
| C4 | C9 | C8 | H8 | 179.6° | 179.9° |
| C9 | C4 | C5 | C6 | 1.7° | 0.1° |
| C9 | C4 | C5 | O2 | 179.5° | 179.9° |
| C9 | C4 | C5 | H5 | 178.4° | 180.0° |
| C9 | C4 | O2 | C3 | 0.0° | 0.0° |
| C8 | C7 | F2 | C6 | 178.0° | 180.0° |
| C8 | C7 | C6 | O3 | 131.5° | 179.9° |
| C8 | C7 | C6 | C5 | 2.4° | 0.0° |
| H8 | C8 | C7 | F2 | 0.7° | 0.1° |
| H8 | C8 | C7 | C6 | 178.5° | 179.9° |
| F2 | C7 | C6 | O3 | 50.6° | 0.0° |
| F2 | C7 | C6 | C5 | 179.7° | 179.9° |
| C7 | C6 | O3 | C5 | 128.9° | 179.9° |
| C7 | C6 | C5 | C4 | 2.5° | 0.1° |
| C7 | C6 | C5 | H5 | 177.6° | 180.0° |
| O3 | C6 | C5 | C4 | 130.9° | 180.0° |
| O3 | C6 | C5 | H5 | 49.2° | 0.1° |
| C6 | C5 | C4 | H5 | 179.9° | 179.9° |
| C6 | C5 | C4 | O2 | 178.9° | 180.0° |
| C5 | C4 | O2 | C3 | 179.5° | 180.0° |
| O2 | C4 | C5 | H5 | 1.1° | 0.1° |
| C4 | O2 | C3 | C11 | 0.1° | 0.2° |
| C4 | O2 | C3 | C2 | 180.0° | 179.9° |
| C11 | C12 | C13 | H12 | 179.9° | 179.7° |
| C11 | C12 | C13 | F1 | 179.2° | 179.8° |
| C11 | C12 | C13 | C1 | 0.0° | 0.2° |
| C12 | C11 | C3 | O2 | 180.0° | 179.8° |
| C12 | C11 | C3 | C2 | 0.1° | 0.4° |
| C3 | C11 | C12 | C13 | 0.2° | 0.4° |
| C3 | C11 | C12 | H12 | 179.9° | 179.8° |
| C11 | C3 | O2 | C2 | 179.9° | 179.8° |
| C11 | C3 | C2 | C1 | 0.2° | 0.2° |
| C11 | C3 | C2 | H2 | 179.8° | 179.8° |
| C12 | C13 | F1 | C1 | 179.2° | 180.0° |
| C12 | C13 | C1 | C2 | 0.3° | 0.1° |
| C12 | C13 | C1 | O1 | 179.3° | 180.0° |
| H12 | C12 | C13 | F1 | 0.8° | 0.0° |
| H12 | C12 | C13 | C1 | 180.0° | 180.0° |
| F1 | C13 | C1 | C2 | 179.0° | 180.0° |
| F1 | C13 | C1 | O1 | 1.5° | 0.0° |
| C13 | C1 | C2 | C3 | 0.4° | 0.1° |
| C13 | C1 | C2 | O1 | 179.5° | 180.0° |
| C13 | C1 | C2 | H2 | 179.6° | 180.0° |
| C13 | C1 | O1 | HO1 | 180.0° | 89.9° |
| O2 | C3 | C2 | C1 | 179.7° | 180.0° |
| O2 | C3 | C2 | H2 | 0.3° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 179.2° | 180.0° |
| C2 | C1 | O1 | HO1 | 0.4° | 90.1° |
| H2 | C2 | C1 | O1 | 0.8° | 0.0° |
