R91
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| O4 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.54Å | 1.51Å | |
| C11 | O3 | sing | 1.44Å | 1.43Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | O2 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.55Å | 1.51Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| O3 | C10 | sing | 1.44Å | 1.43Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.55Å | 1.50Å | |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| F2 | C1 | sing | 1.40Å | 1.37Å | |
| C1 | F1 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | C15 | 112.4° | 109.4° |
| C16 | C14 | C13 | 111.1° | 109.5° |
| C16 | C14 | H14 | 107.9° | 109.5° |
| C14 | C16 | H15 | 109.5° | 109.5° |
| C14 | C16 | H16 | 109.5° | 109.5° |
| C14 | C16 | H17 | 109.5° | 109.5° |
| C15 | C14 | C13 | 109.3° | 109.4° |
| C15 | C14 | H14 | 108.0° | 109.5° |
| C14 | C15 | H18 | 109.5° | 109.4° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C14 | C13 | C12 | 110.0° | 109.5° |
| C14 | C13 | H12 | 109.3° | 109.5° |
| C14 | C13 | H13 | 109.3° | 109.5° |
| C13 | C14 | H14 | 108.0° | 109.5° |
| C13 | C12 | O4 | 119.2° | 120.0° |
| C13 | C12 | C5 | 122.6° | 120.1° |
| C12 | C13 | H12 | 109.4° | 109.4° |
| C12 | C13 | H13 | 109.3° | 109.4° |
| O4 | C12 | C5 | 118.2° | 120.0° |
| C12 | C5 | C4 | 116.9° | 120.1° |
| C12 | C5 | C6 | 123.8° | 120.1° |
| C4 | C5 | C6 | 119.3° | 119.8° |
| C5 | C4 | C3 | 120.6° | 119.8° |
| C5 | C4 | H11 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.2° | 119.9° |
| C5 | C6 | H10 | 119.9° | 120.0° |
| C4 | C3 | O2 | 120.7° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C3 | C4 | H11 | 119.7° | 120.1° |
| C8 | C11 | O3 | 103.8° | 104.8° |
| C11 | C8 | O2 | 108.5° | 110.5° |
| C11 | C8 | C9 | 104.6° | 104.1° |
| C11 | C8 | H2 | 111.1° | 110.7° |
| C8 | C11 | H3 | 110.9° | 110.3° |
| C8 | C11 | H4 | 110.9° | 110.4° |
| C11 | O3 | C10 | 110.4° | 105.3° |
| O3 | C11 | H3 | 110.8° | 110.4° |
| O3 | C11 | H4 | 110.9° | 110.4° |
| C6 | C7 | C2 | 120.1° | 120.2° |
| C6 | C7 | H9 | 119.9° | 119.9° |
| C7 | C6 | H10 | 119.9° | 120.1° |
| O2 | C8 | C9 | 109.0° | 110.5° |
| C8 | O2 | C3 | 121.9° | 117.0° |
| O2 | C8 | H2 | 112.2° | 110.4° |
| C8 | C9 | C10 | 103.2° | 104.0° |
| C9 | C8 | H2 | 111.2° | 110.5° |
| C8 | C9 | H7 | 111.0° | 110.5° |
| C8 | C9 | H8 | 111.0° | 110.5° |
| O2 | C3 | C2 | 118.9° | 120.0° |
| C3 | C2 | C7 | 119.3° | 120.2° |
| C3 | C2 | O1 | 116.9° | 119.9° |
| O3 | C10 | C9 | 107.8° | 104.8° |
| O3 | C10 | H5 | 109.9° | 110.4° |
| O3 | C10 | H6 | 109.9° | 110.4° |
| C7 | C2 | O1 | 123.8° | 119.9° |
| C2 | C7 | H9 | 119.9° | 119.9° |
| C9 | C10 | H5 | 109.9° | 110.3° |
| C9 | C10 | H6 | 109.9° | 110.4° |
| C10 | C9 | H7 | 111.0° | 110.5° |
| C10 | C9 | H8 | 111.0° | 110.6° |
| C2 | O1 | C1 | 124.7° | 117.0° |
| O1 | C1 | F2 | 108.4° | 109.5° |
| O1 | C1 | F1 | 110.4° | 109.4° |
| O1 | C1 | H1 | 108.8° | 109.4° |
| F2 | C1 | F1 | 109.9° | 109.5° |
| F2 | C1 | H1 | 109.6° | 109.5° |
| F1 | C1 | H1 | 109.6° | 109.5° |
| H3 | C11 | H4 | 109.5° | 110.4° |
| H5 | C10 | H6 | 109.5° | 110.3° |
| H7 | C9 | H8 | 109.5° | 110.6° |
| H12 | C13 | H13 | 109.4° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.6° |
| H15 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H18 | C15 | H20 | 109.4° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | C15 | C13 | 123.8° | 120.0° |
| C16 | C14 | C15 | H14 | 118.9° | 120.0° |
| C16 | C14 | C13 | H14 | 118.1° | 120.0° |
| C16 | C14 | C13 | C12 | 177.8° | 175.0° |
| C16 | C14 | C13 | H12 | 62.1° | 55.0° |
| C16 | C14 | C13 | H13 | 57.7° | 65.0° |
| C14 | C16 | H15 | H16 | 120.0° | 120.0° |
| C14 | C16 | H15 | H17 | 120.0° | 120.0° |
| C14 | C16 | H16 | H17 | 120.0° | 119.9° |
| C16 | C14 | C15 | H18 | 180.0° | 60.0° |
| C16 | C14 | C15 | H19 | 60.0° | 60.0° |
| C16 | C14 | C15 | H20 | 60.0° | 180.0° |
| C15 | C14 | C13 | H14 | 117.2° | 120.1° |
| C15 | C14 | C13 | C12 | 57.6° | 65.0° |
| C15 | C14 | C13 | H12 | 62.5° | 175.0° |
| C15 | C14 | C13 | H13 | 177.7° | 55.0° |
| C15 | C14 | C16 | H15 | 180.0° | 60.0° |
| C15 | C14 | C16 | H16 | 60.0° | 179.9° |
| C15 | C14 | C16 | H17 | 60.0° | 60.0° |
| C14 | C15 | H18 | H19 | 120.1° | 120.0° |
| C14 | C15 | H18 | H20 | 120.0° | 120.0° |
| C14 | C15 | H19 | H20 | 120.0° | 120.0° |
| C14 | C13 | C12 | H12 | 120.1° | 120.0° |
| C14 | C13 | C12 | H13 | 120.1° | 120.1° |
| C14 | C13 | C12 | O4 | 71.2° | 0.0° |
| C14 | C13 | C12 | C5 | 109.8° | 180.0° |
| C14 | C13 | H12 | H13 | 119.7° | 120.1° |
| C13 | C14 | C16 | H15 | 57.1° | 179.9° |
| C13 | C14 | C16 | H16 | 62.9° | 60.0° |
| C13 | C14 | C16 | H17 | 177.1° | 60.0° |
| C13 | C14 | C15 | H18 | 56.1° | 180.0° |
| C13 | C14 | C15 | H19 | 176.2° | 60.0° |
| C13 | C14 | C15 | H20 | 63.8° | 60.0° |
| C13 | C12 | O4 | C5 | 179.1° | 180.0° |
| C13 | C12 | C5 | C4 | 159.2° | 180.0° |
| C13 | C12 | C5 | C6 | 21.8° | 0.2° |
| C12 | C13 | H12 | H13 | 119.8° | 119.9° |
| C12 | C13 | C14 | H14 | 59.6° | 55.0° |
| O4 | C12 | C5 | C4 | 21.8° | 0.0° |
| O4 | C12 | C5 | C6 | 157.2° | 179.7° |
| O4 | C12 | C13 | H12 | 168.7° | 120.0° |
| O4 | C12 | C13 | H13 | 48.9° | 120.1° |
| C12 | C5 | C4 | C6 | 179.1° | 179.7° |
| C12 | C5 | C4 | C3 | 179.0° | 180.0° |
| C12 | C5 | C6 | C7 | 179.0° | 180.0° |
| C12 | C5 | C6 | H10 | 1.0° | 0.1° |
| C12 | C5 | C4 | H11 | 1.0° | 0.3° |
| C5 | C12 | C13 | H12 | 10.3° | 60.0° |
| C5 | C12 | C13 | H13 | 130.1° | 59.9° |
| C5 | C4 | C3 | H11 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C5 | C4 | C3 | O2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C7 | H10 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.1° |
| C5 | C6 | C7 | H9 | 179.9° | 180.0° |
| C6 | C5 | C4 | H11 | 179.9° | 179.9° |
| C4 | C3 | O2 | C8 | 14.6° | 5.5° |
| C4 | C3 | O2 | C2 | 179.8° | 179.9° |
| C4 | C3 | C2 | C7 | 0.3° | 0.2° |
| C4 | C3 | C2 | O1 | 179.5° | 180.0° |
| C8 | C11 | O3 | H3 | 119.1° | 118.8° |
| C8 | C11 | O3 | H4 | 119.1° | 118.9° |
| C11 | C8 | O2 | C9 | 113.3° | 114.6° |
| C11 | C8 | O2 | H2 | 123.1° | 122.8° |
| C11 | C8 | C9 | H2 | 120.0° | 118.8° |
| C11 | C8 | O2 | C3 | 108.6° | 89.1° |
| C8 | C11 | O3 | C10 | 22.5° | 40.5° |
| C11 | C8 | C9 | C10 | 28.9° | 0.0° |
| C8 | C11 | H3 | H4 | 122.6° | 122.3° |
| C11 | C8 | C9 | H7 | 147.9° | 118.6° |
| C11 | C8 | C9 | H8 | 90.1° | 118.7° |
| O3 | C11 | C8 | O2 | 84.4° | 94.7° |
| O3 | C11 | C8 | C9 | 31.8° | 23.9° |
| C11 | O3 | C10 | C9 | 4.3° | 40.5° |
| O3 | C11 | C8 | H2 | 151.8° | 142.7° |
| O3 | C11 | H3 | H4 | 122.6° | 122.3° |
| C11 | O3 | C10 | H5 | 115.4° | 78.3° |
| C11 | O3 | C10 | H6 | 124.1° | 159.4° |
| C6 | C7 | C2 | C3 | 0.3° | 0.3° |
| C6 | C7 | C2 | H9 | 180.0° | 180.0° |
| C6 | C7 | C2 | O1 | 179.4° | 180.0° |
| O2 | C8 | C9 | H2 | 124.1° | 122.5° |
| C8 | O2 | C3 | C2 | 165.6° | 174.4° |
| O2 | C8 | C9 | C10 | 87.0° | 118.6° |
| O2 | C8 | C11 | H3 | 156.5° | 146.5° |
| O2 | C8 | C11 | H4 | 34.6° | 24.2° |
| O2 | C8 | C9 | H7 | 32.0° | 0.0° |
| O2 | C8 | C9 | H8 | 154.0° | 122.7° |
| C9 | C8 | O2 | C3 | 138.1° | 156.2° |
| C8 | C9 | C10 | O3 | 15.8° | 24.0° |
| C8 | C9 | C10 | H7 | 119.0° | 118.6° |
| C8 | C9 | C10 | H8 | 119.0° | 118.6° |
| C9 | C8 | C11 | H3 | 87.3° | 94.8° |
| C9 | C8 | C11 | H4 | 150.8° | 142.8° |
| C8 | C9 | C10 | H5 | 135.5° | 94.9° |
| C8 | C9 | C10 | H6 | 104.0° | 142.9° |
| C8 | C9 | H7 | H8 | 122.9° | 122.6° |
| O2 | C3 | C2 | C7 | 179.9° | 179.7° |
| O2 | C3 | C2 | O1 | 0.7° | 0.0° |
| C3 | O2 | C8 | H2 | 14.5° | 33.6° |
| O2 | C3 | C4 | H11 | 0.1° | 0.4° |
| C3 | C2 | C7 | O1 | 179.1° | 179.7° |
| C3 | C2 | O1 | C1 | 178.6° | 179.9° |
| C3 | C2 | C7 | H9 | 179.7° | 179.8° |
| C2 | C3 | C4 | H11 | 179.7° | 179.7° |
| O3 | C10 | C9 | H5 | 119.7° | 118.9° |
| O3 | C10 | C9 | H6 | 119.7° | 118.9° |
| C10 | O3 | C11 | H3 | 96.6° | 78.3° |
| C10 | O3 | C11 | H4 | 141.6° | 159.4° |
| O3 | C10 | H5 | H6 | 120.8° | 122.3° |
| O3 | C10 | C9 | H7 | 134.8° | 94.6° |
| O3 | C10 | C9 | H8 | 103.2° | 142.6° |
| C7 | C2 | O1 | C1 | 0.5° | 0.3° |
| C2 | C7 | C6 | H10 | 179.9° | 179.9° |
| C10 | C9 | C8 | H2 | 148.8° | 118.8° |
| C9 | C10 | H5 | H6 | 120.8° | 122.3° |
| C10 | C9 | H7 | H8 | 122.9° | 122.8° |
| C2 | O1 | C1 | F2 | 63.9° | 60.0° |
| C2 | O1 | C1 | F1 | 56.6° | 60.1° |
| C2 | O1 | C1 | H1 | 177.0° | 180.0° |
| O1 | C2 | C7 | H9 | 0.6° | 0.0° |
| O1 | C1 | F2 | F1 | 120.8° | 120.0° |
| O1 | C1 | F2 | H1 | 118.7° | 120.0° |
| O1 | C1 | F1 | H1 | 119.9° | 119.9° |
| F2 | C1 | F1 | H1 | 120.6° | 120.0° |
| H2 | C8 | C11 | H3 | 32.7° | 23.9° |
| H2 | C8 | C11 | H4 | 89.1° | 98.4° |
| H2 | C8 | C9 | H7 | 92.2° | 122.6° |
| H2 | C8 | C9 | H8 | 29.9° | 0.2° |
| H5 | C10 | C9 | H7 | 105.5° | 146.6° |
| H5 | C10 | C9 | H8 | 16.5° | 23.7° |
| H6 | C10 | C9 | H7 | 15.0° | 24.3° |
| H6 | C10 | C9 | H8 | 137.0° | 98.5° |
| H9 | C7 | C6 | H10 | 0.1° | 0.1° |
| H12 | C13 | C14 | H14 | 179.7° | 65.0° |
| H13 | C13 | C14 | H14 | 60.5° | 175.0° |
| H14 | C14 | C16 | H15 | 61.1° | 60.0° |
| H14 | C14 | C16 | H16 | 178.9° | 60.1° |
| H14 | C14 | C16 | H17 | 58.9° | 180.0° |
| H14 | C14 | C15 | H18 | 61.1° | 60.0° |
| H14 | C14 | C15 | H19 | 58.9° | 180.0° |
| H14 | C14 | C15 | H20 | 178.9° | 60.0° |
| H15 | C16 | H16 | H17 | 120.0° | 120.0° |
| H18 | C15 | H19 | H20 | 119.9° | 120.0° |
