87R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C24 | sing | 1.40Å | 1.36Å | |
| F27 | C24 | sing | 1.40Å | 1.36Å | |
| C24 | F25 | sing | 1.40Å | 1.36Å | |
| C24 | O23 | sing | 1.43Å | 1.42Å | |
| O23 | C20 | sing | 1.36Å | 1.38Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C14 | sing | 1.51Å | 1.49Å | |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C14 | N13 | sing | 1.47Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | N13 | sing | 1.35Å | 1.37Å | |
| C11 | C2 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | N5 | doub | 1.31Å | 1.34Å | Aromatic |
| N5 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| N9 | C8 | doub | 1.31Å | 1.30Å | Aromatic |
| N4 | C6 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.36Å | 1.47Å | Aromatic |
| C7 | C10 | sing | 1.51Å | 1.48Å | |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| N13 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C24 | F27 | 108.4° | 109.4° |
| F26 | C24 | F25 | 109.2° | 109.5° |
| F26 | C24 | O23 | 112.0° | 109.4° |
| F27 | C24 | F25 | 107.6° | 109.5° |
| F27 | C24 | O23 | 107.7° | 109.5° |
| F25 | C24 | O23 | 111.8° | 109.5° |
| C24 | O23 | C20 | 110.7° | 117.0° |
| O23 | C20 | C19 | 118.9° | 120.0° |
| O23 | C20 | C21 | 120.1° | 120.1° |
| C20 | C19 | C18 | 119.2° | 119.9° |
| C19 | C20 | C21 | 121.0° | 119.9° |
| C20 | C19 | H3 | 120.4° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C19 | C18 | H1 | 119.8° | 120.0° |
| C18 | C19 | H3 | 120.4° | 120.0° |
| C20 | C21 | C22 | 119.5° | 119.9° |
| C20 | C21 | H4 | 120.2° | 120.0° |
| C18 | C17 | C22 | 119.9° | 120.1° |
| C18 | C17 | C14 | 119.3° | 119.9° |
| C17 | C18 | H1 | 119.9° | 120.0° |
| C21 | C22 | C17 | 120.1° | 120.1° |
| C21 | C22 | H2 | 120.0° | 120.0° |
| C22 | C21 | H4 | 120.3° | 120.0° |
| C22 | C17 | C14 | 120.7° | 120.0° |
| C17 | C22 | H2 | 120.0° | 120.0° |
| C17 | C14 | N13 | 112.0° | 109.5° |
| C17 | C14 | C15 | 107.2° | 109.5° |
| C17 | C14 | H16 | 108.8° | 109.5° |
| O12 | C11 | N13 | 125.4° | 120.0° |
| O12 | C11 | C2 | 121.4° | 120.0° |
| N13 | C14 | C15 | 110.6° | 109.4° |
| C14 | N13 | C11 | 120.8° | 120.0° |
| N13 | C14 | H16 | 109.5° | 109.5° |
| C14 | N13 | H17 | 119.6° | 120.0° |
| C14 | C15 | C16 | 111.1° | 109.5° |
| C14 | C15 | H14 | 109.0° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.4° |
| C15 | C14 | H16 | 108.6° | 109.4° |
| N13 | C11 | C2 | 113.2° | 120.0° |
| C11 | N13 | H17 | 119.6° | 120.0° |
| C11 | C2 | C1 | 127.5° | 126.5° |
| C11 | C2 | C3 | 127.6° | 126.5° |
| C15 | C16 | H11 | 109.5° | 109.4° |
| C15 | C16 | H12 | 109.4° | 109.5° |
| C15 | C16 | H13 | 109.4° | 109.5° |
| C16 | C15 | H14 | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.1° | 109.5° |
| C1 | C2 | C3 | 104.9° | 107.0° |
| C2 | C1 | N5 | 112.3° | 108.7° |
| C2 | C1 | H5 | 123.8° | 125.7° |
| C2 | C3 | N9 | 133.6° | 132.5° |
| C2 | C3 | N4 | 105.1° | 106.7° |
| C1 | N5 | N4 | 103.0° | 109.5° |
| N5 | C1 | H5 | 123.9° | 125.6° |
| N5 | N4 | C3 | 114.7° | 108.1° |
| N5 | N4 | C6 | 118.9° | 132.1° |
| N9 | C3 | N4 | 121.3° | 120.8° |
| C3 | N9 | C8 | 116.4° | 120.9° |
| C3 | N4 | C6 | 126.5° | 119.7° |
| N9 | C8 | C7 | 124.3° | 120.1° |
| N9 | C8 | H7 | 117.9° | 120.0° |
| N4 | C6 | C7 | 108.2° | 119.1° |
| N4 | C6 | H6 | 125.9° | 120.4° |
| C8 | C7 | C6 | 123.3° | 119.4° |
| C8 | C7 | C10 | 119.9° | 120.3° |
| C7 | C8 | H7 | 117.8° | 119.9° |
| C6 | C7 | C10 | 116.7° | 120.3° |
| C7 | C6 | H6 | 125.9° | 120.4° |
| C7 | C10 | H8 | 109.5° | 109.5° |
| C7 | C10 | H9 | 109.5° | 109.5° |
| C7 | C10 | H10 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C24 | F27 | F25 | 118.0° | 120.1° |
| F26 | C24 | F27 | O23 | 121.3° | 119.9° |
| F26 | C24 | F25 | O23 | 124.4° | 120.0° |
| F26 | C24 | O23 | C20 | 62.8° | 180.0° |
| F27 | C24 | F25 | O23 | 118.1° | 120.0° |
| F27 | C24 | O23 | C20 | 178.1° | 60.0° |
| F25 | C24 | O23 | C20 | 60.1° | 59.9° |
| C24 | O23 | C20 | C19 | 98.4° | 180.0° |
| C24 | O23 | C20 | C21 | 82.8° | 0.0° |
| O23 | C20 | C19 | C21 | 178.8° | 180.0° |
| O23 | C20 | C19 | C18 | 179.5° | 180.0° |
| O23 | C20 | C21 | C22 | 179.5° | 179.8° |
| O23 | C20 | C19 | H3 | 0.4° | 0.0° |
| O23 | C20 | C21 | H4 | 0.5° | 0.2° |
| C20 | C19 | C18 | H3 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C21 | C22 | 0.7° | 0.2° |
| C20 | C19 | C18 | H1 | 179.7° | 179.7° |
| C19 | C20 | C21 | H4 | 179.3° | 179.8° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C19 | C18 | C17 | C22 | 0.1° | 0.2° |
| C19 | C18 | C17 | C14 | 179.6° | 179.8° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.3° | 0.5° |
| C20 | C21 | C22 | H2 | 179.7° | 180.0° |
| C21 | C20 | C19 | H3 | 179.3° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.5° |
| C18 | C17 | C22 | C14 | 179.5° | 180.0° |
| C18 | C17 | C14 | N13 | 151.1° | 140.0° |
| C18 | C17 | C14 | C15 | 87.4° | 100.0° |
| C18 | C17 | C22 | H2 | 179.9° | 180.0° |
| C17 | C18 | C19 | H3 | 179.7° | 180.0° |
| C18 | C17 | C14 | H16 | 29.8° | 20.0° |
| C21 | C22 | C17 | H2 | 180.0° | 179.5° |
| C21 | C22 | C17 | C14 | 179.6° | 179.5° |
| C22 | C17 | C14 | N13 | 29.5° | 40.0° |
| C22 | C17 | C14 | C15 | 92.0° | 80.0° |
| C22 | C17 | C18 | H1 | 179.9° | 180.0° |
| C17 | C22 | C21 | H4 | 179.7° | 179.5° |
| C22 | C17 | C14 | H16 | 150.7° | 160.0° |
| C17 | C14 | N13 | C15 | 119.5° | 120.0° |
| C17 | C14 | N13 | H16 | 120.9° | 120.1° |
| C17 | C14 | C15 | H16 | 117.4° | 120.1° |
| C17 | C14 | N13 | C11 | 111.8° | 155.0° |
| C17 | C14 | C15 | C16 | 175.5° | 175.0° |
| C14 | C17 | C18 | H1 | 0.4° | 0.0° |
| C14 | C17 | C22 | H2 | 0.4° | 0.0° |
| C17 | C14 | C15 | H14 | 55.2° | 64.9° |
| C17 | C14 | C15 | H15 | 64.3° | 55.0° |
| C17 | C14 | N13 | H17 | 68.1° | 24.9° |
| O12 | C11 | N13 | C14 | 11.3° | 0.1° |
| O12 | C11 | N13 | C2 | 179.9° | 180.0° |
| O12 | C11 | C2 | C1 | 1.9° | 180.0° |
| O12 | C11 | C2 | C3 | 178.1° | 0.0° |
| O12 | C11 | N13 | H17 | 168.7° | 179.9° |
| N13 | C14 | C15 | H16 | 120.2° | 119.9° |
| C14 | N13 | C11 | H17 | 180.0° | 179.9° |
| C14 | N13 | C11 | C2 | 168.6° | 180.0° |
| N13 | C14 | C15 | C16 | 62.1° | 65.0° |
| N13 | C14 | C15 | H14 | 177.6° | 55.1° |
| N13 | C14 | C15 | H15 | 58.1° | 175.0° |
| C15 | C14 | N13 | C11 | 128.7° | 85.0° |
| C14 | C15 | C16 | H14 | 120.2° | 120.0° |
| C14 | C15 | C16 | H15 | 120.2° | 120.0° |
| C14 | C15 | C16 | H11 | 180.0° | 60.0° |
| C14 | C15 | C16 | H12 | 60.0° | 60.0° |
| C14 | C15 | C16 | H13 | 60.0° | 180.0° |
| C14 | C15 | H14 | H15 | 119.2° | 119.9° |
| C15 | C14 | N13 | H17 | 51.4° | 95.1° |
| N13 | C11 | C2 | C1 | 177.9° | 0.1° |
| N13 | C11 | C2 | C3 | 2.0° | 180.0° |
| C11 | N13 | C14 | H16 | 9.0° | 34.9° |
| C11 | C2 | C1 | C3 | 180.0° | 180.0° |
| C11 | C2 | C1 | N5 | 179.9° | 180.0° |
| C11 | C2 | C3 | N9 | 0.1° | 0.0° |
| C11 | C2 | C3 | N4 | 179.9° | 179.9° |
| C11 | C2 | C1 | H5 | 0.1° | 0.3° |
| C2 | C11 | N13 | H17 | 11.5° | 0.1° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| C15 | C16 | H11 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C15 | H14 | H15 | 119.3° | 120.0° |
| C16 | C15 | C14 | H16 | 58.1° | 54.9° |
| C2 | C1 | N5 | H5 | 180.0° | 179.8° |
| C2 | C1 | N5 | N4 | 0.1° | 0.0° |
| C1 | C2 | C3 | N9 | 179.8° | 179.9° |
| C1 | C2 | C3 | N4 | 0.1° | 0.0° |
| C3 | C2 | C1 | N5 | 0.1° | 0.0° |
| C2 | C3 | N4 | N5 | 0.0° | 0.0° |
| C2 | C3 | N9 | N4 | 179.7° | 179.9° |
| C2 | C3 | N9 | C8 | 178.2° | 180.0° |
| C2 | C3 | N4 | C6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H5 | 179.9° | 179.8° |
| C1 | N5 | N4 | C3 | 0.0° | 0.0° |
| C1 | N5 | N4 | C6 | 180.0° | 180.0° |
| N5 | N4 | C3 | N9 | 179.8° | 180.0° |
| N5 | N4 | C3 | C6 | 180.0° | 180.0° |
| N5 | N4 | C6 | C7 | 178.0° | 180.0° |
| N4 | N5 | C1 | H5 | 179.9° | 179.8° |
| N5 | N4 | C6 | H6 | 2.0° | 0.1° |
| N9 | C3 | N4 | C6 | 0.2° | 0.1° |
| C3 | N9 | C8 | C7 | 1.1° | 0.1° |
| C3 | N9 | C8 | H7 | 178.9° | 180.0° |
| N4 | C3 | N9 | C8 | 1.5° | 0.0° |
| C3 | N4 | C6 | C7 | 2.0° | 0.0° |
| C3 | N4 | C6 | H6 | 178.1° | 179.9° |
| N9 | C8 | C7 | H7 | 180.0° | 179.9° |
| N9 | C8 | C7 | C6 | 1.0° | 0.1° |
| N9 | C8 | C7 | C10 | 179.8° | 179.9° |
| N4 | C6 | C7 | C8 | 2.4° | 0.1° |
| N4 | C6 | C7 | H6 | 180.0° | 179.9° |
| N4 | C6 | C7 | C10 | 178.4° | 179.9° |
| C8 | C7 | C6 | C10 | 179.2° | 180.0° |
| C8 | C7 | C6 | H6 | 177.6° | 180.0° |
| C8 | C7 | C10 | H8 | 89.6° | 90.0° |
| C8 | C7 | C10 | H9 | 150.4° | 30.0° |
| C8 | C7 | C10 | H10 | 30.4° | 150.0° |
| C6 | C7 | C8 | H7 | 179.0° | 180.0° |
| C6 | C7 | C10 | H8 | 89.6° | 90.0° |
| C6 | C7 | C10 | H9 | 30.4° | 150.0° |
| C6 | C7 | C10 | H10 | 150.4° | 30.0° |
| C10 | C7 | C6 | H6 | 1.6° | 0.0° |
| C10 | C7 | C8 | H7 | 0.2° | 0.0° |
| C7 | C10 | H8 | H9 | 120.0° | 120.0° |
| C7 | C10 | H8 | H10 | 120.0° | 120.0° |
| C7 | C10 | H9 | H10 | 120.0° | 120.0° |
| H1 | C18 | C19 | H3 | 0.3° | 0.3° |
| H2 | C22 | C21 | H4 | 0.3° | 0.0° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H11 | C16 | C15 | H14 | 59.8° | 60.0° |
| H11 | C16 | C15 | H15 | 59.8° | 180.0° |
| H12 | C16 | C15 | H14 | 179.7° | 180.0° |
| H12 | C16 | C15 | H15 | 60.2° | 60.0° |
| H13 | C16 | C15 | H14 | 60.3° | 60.0° |
| H13 | C16 | C15 | H15 | 179.8° | 60.0° |
| H14 | C15 | C14 | H16 | 62.2° | 175.0° |
| H15 | C15 | C14 | H16 | 178.3° | 65.1° |
| H16 | C14 | N13 | H17 | 171.0° | 145.0° |
