60R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| O2 | C2 | sing | 1.42Å | 1.41Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C1 | N | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N | C4 | sing | 1.40Å | 1.35Å | |
| C3 | C4 | doub | 1.40Å | 1.47Å | Aromatic |
| C3 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | doub | 1.36Å | 1.33Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C8 | C17 | sing | 1.48Å | 1.49Å | |
| C15 | O3 | sing | 1.40Å | 1.44Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.47Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | O3 | sing | 1.35Å | 1.39Å | |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | F | sing | 1.35Å | 1.36Å | |
| C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N | 124.1° | 120.1° |
| O1 | C1 | C2 | 117.2° | 120.1° |
| C2 | O2 | C3 | 116.4° | 116.8° |
| O2 | C2 | C1 | 110.8° | 109.8° |
| O2 | C2 | H15 | 109.2° | 109.1° |
| O2 | C2 | H16 | 109.2° | 109.6° |
| O2 | C3 | C4 | 116.2° | 119.4° |
| O2 | C3 | C23 | 123.4° | 120.5° |
| N | C1 | C2 | 118.7° | 119.8° |
| C1 | N | C4 | 120.7° | 119.0° |
| C1 | N | H14 | 119.7° | 120.5° |
| C1 | C2 | H15 | 109.1° | 109.5° |
| C1 | C2 | H16 | 109.1° | 109.5° |
| N | C4 | C3 | 119.3° | 119.2° |
| N | C4 | C5 | 122.2° | 120.6° |
| C4 | N | H14 | 119.7° | 120.5° |
| C4 | C3 | C23 | 120.4° | 120.2° |
| C3 | C4 | C5 | 118.5° | 120.2° |
| C3 | C23 | C22 | 119.6° | 120.1° |
| C3 | C23 | H8 | 120.2° | 119.9° |
| C4 | C5 | C6 | 119.7° | 119.7° |
| C4 | C5 | H13 | 120.1° | 120.2° |
| C23 | C22 | C6 | 119.2° | 120.1° |
| C23 | C22 | H7 | 120.4° | 119.9° |
| C22 | C23 | H8 | 120.2° | 120.0° |
| C5 | C6 | C22 | 122.7° | 119.8° |
| C5 | C6 | C7 | 112.7° | 120.1° |
| C6 | C5 | H13 | 120.1° | 120.1° |
| C22 | C6 | C7 | 124.7° | 120.1° |
| C6 | C22 | H7 | 120.4° | 120.0° |
| C6 | C7 | C8 | 131.4° | 120.1° |
| C6 | C7 | H12 | 114.3° | 120.0° |
| C7 | C8 | C9 | 119.9° | 119.5° |
| C7 | C8 | C17 | 122.7° | 119.5° |
| C8 | C7 | H12 | 114.3° | 120.0° |
| C9 | C8 | C17 | 117.0° | 121.0° |
| C8 | C9 | C10 | 118.4° | 121.9° |
| C8 | C9 | C14 | 121.0° | 117.2° |
| C8 | C17 | C16 | 118.6° | 123.7° |
| C8 | C17 | C18 | 121.1° | 116.4° |
| O3 | C15 | C16 | 106.0° | 115.0° |
| C15 | O3 | C14 | 125.5° | 120.8° |
| O3 | C15 | H3 | 110.4° | 108.4° |
| O3 | C15 | H4 | 110.3° | 108.4° |
| C15 | C16 | C17 | 119.1° | 126.4° |
| C15 | C16 | C21 | 122.8° | 115.1° |
| C16 | C15 | H3 | 110.3° | 108.4° |
| C16 | C15 | H4 | 110.3° | 108.4° |
| C10 | C9 | C14 | 120.4° | 121.0° |
| C9 | C10 | C11 | 121.6° | 119.1° |
| C9 | C10 | H1 | 119.2° | 120.5° |
| C9 | C14 | O3 | 125.8° | 119.6° |
| C9 | C14 | C13 | 115.9° | 119.4° |
| C10 | C11 | C12 | 117.3° | 120.1° |
| C11 | C10 | H1 | 119.2° | 120.4° |
| C10 | C11 | H9 | 121.3° | 119.9° |
| C11 | C12 | C13 | 122.2° | 120.7° |
| C11 | C12 | F | 120.9° | 119.7° |
| C12 | C11 | H9 | 121.3° | 119.9° |
| O3 | C14 | C13 | 118.3° | 121.0° |
| C14 | C13 | C12 | 122.5° | 119.6° |
| C14 | C13 | H2 | 118.7° | 120.1° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C17 | C16 | C21 | 118.0° | 118.5° |
| C17 | C18 | C19 | 120.7° | 120.7° |
| C17 | C18 | H5 | 119.7° | 119.6° |
| C16 | C21 | C20 | 119.5° | 121.4° |
| C16 | C21 | H10 | 120.2° | 119.3° |
| C13 | C12 | F | 116.8° | 119.6° |
| C12 | C13 | H2 | 118.8° | 120.2° |
| C18 | C19 | C20 | 118.3° | 119.5° |
| C19 | C18 | H5 | 119.7° | 119.7° |
| C18 | C19 | H6 | 120.8° | 120.2° |
| C21 | C20 | C19 | 123.1° | 120.1° |
| C20 | C21 | H10 | 120.2° | 119.3° |
| C21 | C20 | H11 | 118.4° | 120.0° |
| C20 | C19 | H6 | 120.8° | 120.3° |
| C19 | C20 | H11 | 118.4° | 120.0° |
| H3 | C15 | H4 | 109.5° | 108.1° |
| H15 | C2 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O2 | 148.3° | 148.9° |
| O1 | C1 | N | C2 | 179.7° | 180.0° |
| O1 | C1 | N | C4 | 179.6° | 178.4° |
| O1 | C1 | N | H14 | 0.4° | 1.6° |
| O1 | C1 | C2 | H15 | 28.1° | 91.3° |
| O1 | C1 | C2 | H16 | 91.5° | 28.5° |
| O2 | C2 | C1 | N | 32.0° | 31.1° |
| O2 | C2 | C1 | H15 | 120.2° | 119.7° |
| O2 | C2 | C1 | H16 | 120.2° | 120.4° |
| C2 | O2 | C3 | C4 | 34.6° | 33.0° |
| C2 | O2 | C3 | C23 | 145.9° | 147.7° |
| O2 | C2 | H15 | H16 | 119.4° | 119.9° |
| C3 | O2 | C2 | C1 | 49.1° | 46.3° |
| O2 | C3 | C4 | N | 0.4° | 0.3° |
| O2 | C3 | C4 | C23 | 179.6° | 179.3° |
| O2 | C3 | C4 | C5 | 179.7° | 179.9° |
| O2 | C3 | C23 | C22 | 179.4° | 179.8° |
| O2 | C3 | C23 | H8 | 0.6° | 0.2° |
| C3 | O2 | C2 | H15 | 169.3° | 73.7° |
| C3 | O2 | C2 | H16 | 71.1° | 166.6° |
| C1 | N | C4 | H14 | 180.0° | 180.0° |
| C1 | N | C4 | C3 | 16.8° | 15.1° |
| C1 | N | C4 | C5 | 163.1° | 164.5° |
| N | C1 | C2 | H15 | 152.2° | 88.7° |
| N | C1 | C2 | H16 | 88.2° | 151.5° |
| C2 | C1 | N | C4 | 0.1° | 1.6° |
| C2 | C1 | N | H14 | 180.0° | 178.4° |
| C1 | C2 | H15 | H16 | 119.4° | 119.9° |
| N | C4 | C3 | C5 | 179.9° | 179.6° |
| N | C4 | C3 | C23 | 180.0° | 179.6° |
| N | C4 | C5 | C6 | 179.7° | 180.0° |
| N | C4 | C5 | H13 | 0.3° | 0.2° |
| C4 | C3 | C23 | C22 | 0.1° | 0.5° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C4 | C3 | C23 | H8 | 179.9° | 179.5° |
| C3 | C4 | C5 | H13 | 179.8° | 179.4° |
| C3 | C4 | N | H14 | 163.2° | 164.9° |
| C23 | C3 | C4 | C5 | 0.1° | 0.8° |
| C3 | C23 | C22 | H8 | 180.0° | 180.0° |
| C3 | C23 | C22 | C6 | 0.7° | 0.0° |
| C3 | C23 | C22 | H7 | 179.3° | 179.7° |
| C4 | C5 | C6 | H13 | 180.0° | 179.9° |
| C4 | C5 | C6 | C22 | 0.9° | 0.1° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C5 | C4 | N | H14 | 16.8° | 15.5° |
| C23 | C22 | C6 | C5 | 1.1° | 0.3° |
| C23 | C22 | C6 | H7 | 180.0° | 179.7° |
| C23 | C22 | C6 | C7 | 179.7° | 179.8° |
| C5 | C6 | C22 | C7 | 178.6° | 180.0° |
| C5 | C6 | C7 | C8 | 144.3° | 144.3° |
| C5 | C6 | C22 | H7 | 178.9° | 180.0° |
| C5 | C6 | C7 | H12 | 35.7° | 35.7° |
| C22 | C6 | C7 | C8 | 37.0° | 35.6° |
| C6 | C22 | C23 | H8 | 179.3° | 180.0° |
| C22 | C6 | C7 | H12 | 143.0° | 144.4° |
| C22 | C6 | C5 | H13 | 179.1° | 180.0° |
| C6 | C7 | C8 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 176.8° | 170.8° |
| C6 | C7 | C8 | C17 | 4.1° | 9.2° |
| C7 | C6 | C22 | H7 | 0.3° | 0.0° |
| C7 | C6 | C5 | H13 | 0.4° | 0.1° |
| C7 | C8 | C9 | C17 | 173.1° | 180.0° |
| C7 | C8 | C9 | C10 | 41.6° | 58.4° |
| C7 | C8 | C9 | C14 | 143.4° | 120.1° |
| C7 | C8 | C17 | C16 | 121.7° | 137.4° |
| C7 | C8 | C17 | C18 | 58.7° | 42.5° |
| C8 | C9 | C10 | C14 | 175.0° | 178.5° |
| C8 | C9 | C10 | C11 | 176.0° | 177.5° |
| C8 | C9 | C14 | O3 | 4.6° | 3.2° |
| C8 | C9 | C14 | C13 | 175.7° | 177.1° |
| C9 | C8 | C17 | C16 | 65.4° | 42.5° |
| C9 | C8 | C17 | C18 | 114.2° | 137.5° |
| C8 | C9 | C10 | H1 | 4.0° | 2.3° |
| C9 | C8 | C7 | H12 | 3.2° | 9.2° |
| C8 | C17 | C16 | C15 | 1.8° | 0.2° |
| C17 | C8 | C9 | C10 | 131.5° | 121.7° |
| C17 | C8 | C9 | C14 | 43.5° | 59.8° |
| C8 | C17 | C16 | C18 | 179.6° | 179.9° |
| C8 | C17 | C16 | C21 | 179.1° | 179.7° |
| C8 | C17 | C18 | C19 | 179.8° | 179.8° |
| C8 | C17 | C18 | H5 | 0.2° | 0.2° |
| C17 | C8 | C7 | H12 | 175.8° | 170.8° |
| O3 | C15 | C16 | H3 | 119.5° | 121.5° |
| O3 | C15 | C16 | H4 | 119.4° | 121.4° |
| C15 | O3 | C14 | C9 | 13.8° | 72.3° |
| C15 | O3 | C14 | C13 | 165.9° | 107.4° |
| O3 | C15 | C16 | C17 | 70.0° | 11.8° |
| O3 | C15 | C16 | C21 | 107.1° | 168.1° |
| O3 | C15 | H3 | H4 | 121.6° | 117.3° |
| C16 | C15 | O3 | C14 | 70.7° | 69.9° |
| C15 | C16 | C17 | C21 | 177.3° | 179.9° |
| C15 | C16 | C17 | C18 | 177.8° | 179.9° |
| C15 | C16 | C21 | C20 | 178.6° | 179.9° |
| C16 | C15 | H3 | H4 | 121.6° | 117.3° |
| C15 | C16 | C21 | H10 | 1.4° | 0.0° |
| C9 | C10 | C11 | H1 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.2° |
| C10 | C9 | C14 | O3 | 179.5° | 178.3° |
| C10 | C9 | C14 | C13 | 0.8° | 1.4° |
| C9 | C10 | C11 | H9 | 179.2° | 179.7° |
| C14 | C9 | C10 | C11 | 1.0° | 1.0° |
| C9 | C14 | O3 | C13 | 179.6° | 179.7° |
| C9 | C14 | C13 | C12 | 0.5° | 1.2° |
| C14 | C9 | C10 | H1 | 179.0° | 179.2° |
| C9 | C14 | C13 | H2 | 179.5° | 179.1° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | F | 179.2° | 179.5° |
| C11 | C12 | C13 | C14 | 0.3° | 0.4° |
| C11 | C12 | C13 | F | 178.8° | 179.5° |
| C12 | C11 | C10 | H1 | 179.2° | 179.9° |
| C11 | C12 | C13 | H2 | 179.7° | 179.8° |
| O3 | C14 | C13 | C12 | 179.8° | 178.6° |
| O3 | C14 | C13 | H2 | 0.2° | 1.2° |
| C14 | O3 | C15 | H3 | 48.7° | 168.6° |
| C14 | O3 | C15 | H4 | 169.9° | 51.5° |
| C14 | C13 | C12 | H2 | 180.0° | 179.8° |
| C14 | C13 | C12 | F | 179.1° | 179.9° |
| C16 | C17 | C18 | C19 | 0.7° | 0.2° |
| C17 | C16 | C21 | C20 | 1.5° | 0.1° |
| C17 | C16 | C15 | H3 | 49.4° | 133.3° |
| C17 | C16 | C15 | H4 | 170.5° | 109.6° |
| C16 | C17 | C18 | H5 | 179.4° | 179.9° |
| C17 | C16 | C21 | H10 | 178.6° | 179.9° |
| C18 | C17 | C16 | C21 | 0.5° | 0.2° |
| C17 | C18 | C19 | H5 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.8° | 0.1° |
| C17 | C18 | C19 | H6 | 179.2° | 180.0° |
| C16 | C21 | C20 | H10 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 1.4° | 0.0° |
| C21 | C16 | C15 | H3 | 133.5° | 46.7° |
| C21 | C16 | C15 | H4 | 12.4° | 70.5° |
| C16 | C21 | C20 | H11 | 178.6° | 180.0° |
| C13 | C12 | C11 | H9 | 179.6° | 180.0° |
| F | C12 | C13 | H2 | 0.9° | 0.3° |
| F | C12 | C11 | H9 | 0.9° | 0.5° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H6 | 180.0° | 179.9° |
| C18 | C19 | C20 | H11 | 179.7° | 179.9° |
| C21 | C20 | C19 | H11 | 180.0° | 179.9° |
| C21 | C20 | C19 | H6 | 179.8° | 179.9° |
| C20 | C19 | C18 | H5 | 179.2° | 180.0° |
| C19 | C20 | C21 | H10 | 178.6° | 180.0° |
| H1 | C10 | C11 | H9 | 0.8° | 0.1° |
| H5 | C18 | C19 | H6 | 0.8° | 0.1° |
| H6 | C19 | C20 | H11 | 0.3° | 0.2° |
| H7 | C22 | C23 | H8 | 0.7° | 0.3° |
| H10 | C21 | C20 | H11 | 1.4° | 0.1° |
