FBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | F21 | sing | 1.35Å | 1.37Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C17 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | S15 | sing | 1.81Å | 1.78Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| S15 | C14 | sing | 1.81Å | 1.78Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.46Å | 1.46Å | |
| C13 | C24 | sing | 1.51Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | O26 | doub | 1.21Å | 1.26Å | |
| C24 | O25 | sing | 1.34Å | 1.25Å | |
| O25 | HO25 | sing | 0.97Å | 0.95Å | |
| C11 | N12 | sing | 1.35Å | 1.33Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| O27 | C11 | doub | 1.22Å | 1.25Å | |
| N10 | C11 | sing | 1.35Å | 1.35Å | |
| C6 | N10 | sing | 1.46Å | 1.47Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C7 | C6 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O9 | C7 | doub | 1.21Å | 1.28Å | |
| C7 | O8 | sing | 1.34Å | 1.26Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| C2 | O3 | sing | 1.34Å | 1.25Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C20 | C19 | 122.9° | 120.0° |
| F21 | C20 | C22 | 116.9° | 120.0° |
| C19 | C20 | C22 | 120.1° | 119.9° |
| C20 | C19 | C18 | 119.4° | 120.0° |
| C20 | C19 | H19 | 120.3° | 120.0° |
| C20 | C22 | C23 | 120.5° | 120.0° |
| C20 | C22 | H22 | 119.8° | 120.0° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | C17 | 120.6° | 120.1° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C17 | C23 | H23 | 119.7° | 119.9° |
| C23 | C17 | C18 | 119.5° | 120.0° |
| C23 | C17 | C16 | 117.8° | 120.0° |
| C18 | C19 | H19 | 120.3° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.1° |
| C19 | C18 | H18 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.1° | 120.0° |
| C18 | C17 | C16 | 122.7° | 120.0° |
| C17 | C16 | S15 | 111.1° | 109.5° |
| C17 | C16 | H16 | 108.9° | 109.5° |
| C17 | C16 | H16A | 108.5° | 109.5° |
| S15 | C16 | H16 | 108.9° | 109.4° |
| S15 | C16 | H16A | 108.6° | 109.5° |
| C16 | S15 | C14 | 100.9° | 103.0° |
| H16 | C16 | H16A | 110.8° | 109.5° |
| S15 | C14 | C13 | 114.6° | 109.5° |
| S15 | C14 | H14 | 107.8° | 109.5° |
| S15 | C14 | H14A | 106.6° | 109.5° |
| C13 | C14 | H14 | 107.8° | 109.5° |
| C13 | C14 | H14A | 106.6° | 109.5° |
| C14 | C13 | N12 | 99.1° | 109.5° |
| C14 | C13 | C24 | 109.0° | 109.5° |
| C14 | C13 | H13 | 115.6° | 109.5° |
| H14 | C14 | H14A | 113.6° | 109.4° |
| N12 | C13 | C24 | 107.3° | 109.5° |
| N12 | C13 | H13 | 117.0° | 109.4° |
| C13 | N12 | C11 | 123.3° | 120.0° |
| C13 | N12 | HN12 | 118.3° | 120.0° |
| C24 | C13 | H13 | 108.3° | 109.5° |
| C13 | C24 | O26 | 118.9° | 120.0° |
| C13 | C24 | O25 | 116.8° | 120.0° |
| O26 | C24 | O25 | 124.2° | 120.0° |
| C24 | O25 | HO25 | 109.5° | 117.0° |
| C11 | N12 | HN12 | 118.3° | 120.0° |
| N12 | C11 | O27 | 122.9° | 120.0° |
| N12 | C11 | N10 | 117.4° | 120.0° |
| O27 | C11 | N10 | 119.6° | 120.0° |
| C11 | N10 | C6 | 117.1° | 120.0° |
| C11 | N10 | HN10 | 121.5° | 120.0° |
| C6 | N10 | HN10 | 121.5° | 120.0° |
| N10 | C6 | C7 | 102.0° | 109.5° |
| N10 | C6 | C5 | 110.3° | 109.5° |
| N10 | C6 | H6 | 111.9° | 109.5° |
| C7 | C6 | C5 | 103.5° | 109.5° |
| C7 | C6 | H6 | 117.9° | 109.5° |
| C6 | C7 | O9 | 120.0° | 120.0° |
| C6 | C7 | O8 | 122.0° | 120.0° |
| C5 | C6 | H6 | 110.6° | 109.5° |
| C6 | C5 | C4 | 113.3° | 109.5° |
| C6 | C5 | H5 | 108.2° | 109.5° |
| C6 | C5 | H5A | 107.4° | 109.5° |
| O9 | C7 | O8 | 118.0° | 120.0° |
| C7 | O8 | HO8 | 109.5° | 117.0° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C4 | C5 | H5A | 107.3° | 109.5° |
| C5 | C4 | C2 | 114.8° | 109.5° |
| C5 | C4 | H4 | 107.7° | 109.5° |
| C5 | C4 | H4A | 106.5° | 109.5° |
| H5 | C5 | H5A | 112.5° | 109.4° |
| C2 | C4 | H4 | 107.8° | 109.5° |
| C2 | C4 | H4A | 106.5° | 109.5° |
| C4 | C2 | O1 | 120.3° | 120.0° |
| C4 | C2 | O3 | 118.3° | 120.0° |
| H4 | C4 | H4A | 113.7° | 109.5° |
| O1 | C2 | O3 | 121.4° | 120.0° |
| C2 | O3 | HO3 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C20 | C19 | C22 | 177.9° | 179.7° |
| F21 | C20 | C22 | C23 | 178.5° | 180.0° |
| F21 | C20 | C22 | H22 | 1.5° | 0.1° |
| F21 | C20 | C19 | C18 | 178.6° | 179.9° |
| F21 | C20 | C19 | H19 | 1.4° | 0.0° |
| C19 | C20 | C22 | C23 | 0.4° | 0.3° |
| C19 | C20 | C22 | H22 | 179.6° | 179.8° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| C20 | C22 | C23 | H22 | 180.0° | 180.0° |
| C20 | C22 | C23 | C17 | 0.0° | 0.0° |
| C20 | C22 | C23 | H23 | 180.0° | 180.0° |
| C22 | C20 | C19 | C18 | 0.6° | 0.2° |
| C22 | C20 | C19 | H19 | 179.4° | 179.7° |
| C22 | C23 | C17 | H23 | 180.0° | 179.9° |
| C22 | C23 | C17 | C18 | 0.3° | 0.3° |
| C22 | C23 | C17 | C16 | 179.2° | 180.0° |
| H22 | C22 | C23 | C17 | 180.0° | 180.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
| C23 | C17 | C18 | C19 | 0.0° | 0.3° |
| C23 | C17 | C18 | C16 | 178.9° | 179.7° |
| C23 | C17 | C18 | H18 | 180.0° | 179.8° |
| C23 | C17 | C16 | S15 | 60.9° | 90.2° |
| C23 | C17 | C16 | H16 | 179.1° | 29.7° |
| C23 | C17 | C16 | H16A | 58.4° | 149.8° |
| H23 | C23 | C17 | C18 | 179.7° | 179.7° |
| H23 | C23 | C17 | C16 | 0.8° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 179.0° | 180.0° |
| H19 | C19 | C18 | C17 | 179.6° | 180.0° |
| H19 | C19 | C18 | H18 | 0.4° | 0.1° |
| C18 | C17 | C16 | S15 | 120.2° | 90.0° |
| C18 | C17 | C16 | H16 | 0.2° | 150.0° |
| C18 | C17 | C16 | H16A | 120.5° | 29.9° |
| H18 | C18 | C17 | C16 | 1.0° | 0.0° |
| C17 | C16 | S15 | H16 | 120.0° | 120.0° |
| C17 | C16 | S15 | H16A | 119.3° | 120.0° |
| C17 | C16 | H16 | H16A | 119.3° | 120.0° |
| C17 | C16 | S15 | C14 | 67.0° | 180.0° |
| S15 | C16 | H16 | H16A | 119.4° | 120.0° |
| C16 | S15 | C14 | C13 | 149.1° | 180.0° |
| C16 | S15 | C14 | H14 | 29.1° | 60.0° |
| C16 | S15 | C14 | H14A | 93.2° | 60.0° |
| H16 | C16 | S15 | C14 | 53.0° | 60.0° |
| H16A | C16 | S15 | C14 | 173.7° | 60.0° |
| S15 | C14 | C13 | H14 | 120.0° | 120.0° |
| S15 | C14 | C13 | H14A | 117.7° | 120.0° |
| S15 | C14 | H14 | H14A | 117.9° | 120.0° |
| S15 | C14 | C13 | N12 | 161.0° | 60.0° |
| S15 | C14 | C13 | C24 | 87.0° | 180.0° |
| S15 | C14 | C13 | H13 | 35.1° | 60.0° |
| C13 | C14 | H14 | H14A | 117.9° | 120.0° |
| C14 | C13 | N12 | C24 | 113.3° | 120.0° |
| C14 | C13 | N12 | H13 | 124.9° | 120.0° |
| C14 | C13 | C24 | H13 | 126.5° | 120.0° |
| C14 | C13 | C24 | O26 | 66.6° | 120.0° |
| C14 | C13 | C24 | O25 | 116.1° | 60.0° |
| C14 | C13 | N12 | C11 | 94.4° | 155.0° |
| C14 | C13 | N12 | HN12 | 85.5° | 25.0° |
| H14 | C14 | C13 | N12 | 79.0° | 180.0° |
| H14 | C14 | C13 | C24 | 33.0° | 60.0° |
| H14 | C14 | C13 | H13 | 155.1° | 60.0° |
| H14A | C14 | C13 | N12 | 43.3° | 60.0° |
| H14A | C14 | C13 | C24 | 155.3° | 60.0° |
| H14A | C14 | C13 | H13 | 82.6° | NaN° |
| N12 | C13 | C24 | H13 | 127.1° | 120.0° |
| N12 | C13 | C24 | O26 | 39.8° | 0.0° |
| N12 | C13 | C24 | O25 | 137.5° | 180.0° |
| C13 | N12 | C11 | HN12 | 180.0° | 180.0° |
| C13 | N12 | C11 | O27 | 1.3° | 0.1° |
| C13 | N12 | C11 | N10 | 176.2° | 180.0° |
| C13 | C24 | O26 | O25 | 177.1° | 179.9° |
| C13 | C24 | O25 | HO25 | 177.2° | 180.0° |
| C24 | C13 | N12 | C11 | 152.3° | 85.0° |
| C24 | C13 | N12 | HN12 | 27.7° | 95.0° |
| H13 | C13 | C24 | O26 | 166.9° | 120.0° |
| H13 | C13 | C24 | O25 | 10.4° | 60.1° |
| H13 | C13 | N12 | C11 | 30.4° | 35.0° |
| H13 | C13 | N12 | HN12 | 149.6° | 145.0° |
| O26 | C24 | O25 | HO25 | 0.0° | 0.1° |
| N12 | C11 | O27 | N10 | 177.5° | 179.9° |
| N12 | C11 | N10 | C6 | 172.2° | 179.9° |
| N12 | C11 | N10 | HN10 | 7.8° | 0.0° |
| HN12 | N12 | C11 | O27 | 178.7° | 179.9° |
| HN12 | N12 | C11 | N10 | 3.8° | 0.0° |
| O27 | C11 | N10 | C6 | 10.2° | 0.0° |
| O27 | C11 | N10 | HN10 | 169.8° | 179.9° |
| C11 | N10 | C6 | HN10 | 180.0° | 180.0° |
| C11 | N10 | C6 | C7 | 59.1° | 85.0° |
| C11 | N10 | C6 | C5 | 168.6° | 155.0° |
| C11 | N10 | C6 | H6 | 67.8° | 35.0° |
| N10 | C6 | C7 | C5 | 114.6° | 120.0° |
| N10 | C6 | C7 | H6 | 123.0° | 120.0° |
| N10 | C6 | C5 | H6 | 124.4° | 120.0° |
| N10 | C6 | C7 | O9 | 161.8° | 0.0° |
| N10 | C6 | C7 | O8 | 16.9° | 180.0° |
| N10 | C6 | C5 | C4 | 41.6° | 65.0° |
| N10 | C6 | C5 | H5 | 161.6° | 55.0° |
| N10 | C6 | C5 | H5A | 76.7° | 175.0° |
| HN10 | N10 | C6 | C7 | 120.9° | 95.0° |
| HN10 | N10 | C6 | C5 | 11.4° | 25.0° |
| HN10 | N10 | C6 | H6 | 112.2° | 145.0° |
| C7 | C6 | C5 | H6 | 127.2° | 120.0° |
| C6 | C7 | O9 | O8 | 178.8° | 179.9° |
| C6 | C7 | O8 | HO8 | 178.8° | 180.0° |
| C7 | C6 | C5 | C4 | 66.9° | 175.0° |
| C7 | C6 | C5 | H5 | 53.1° | 65.0° |
| C7 | C6 | C5 | H5A | 174.8° | 55.0° |
| C5 | C6 | C7 | O9 | 83.6° | 120.0° |
| C5 | C6 | C7 | O8 | 97.7° | 60.0° |
| C6 | C5 | C4 | H5 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5A | 118.3° | 120.0° |
| C6 | C5 | H5 | H5A | 118.4° | 120.0° |
| C6 | C5 | C4 | C2 | 168.6° | 180.0° |
| C6 | C5 | C4 | H4 | 71.4° | 60.0° |
| C6 | C5 | C4 | H4A | 50.9° | 60.0° |
| H6 | C6 | C7 | O9 | 38.8° | 120.0° |
| H6 | C6 | C7 | O8 | 139.9° | 59.9° |
| H6 | C6 | C5 | C4 | 165.9° | 55.0° |
| H6 | C6 | C5 | H5 | 74.0° | 175.1° |
| H6 | C6 | C5 | H5A | 47.6° | 65.0° |
| O9 | C7 | O8 | HO8 | 0.0° | 0.1° |
| C4 | C5 | H5 | H5A | 118.4° | 120.0° |
| C5 | C4 | C2 | H4 | 120.0° | 120.0° |
| C5 | C4 | C2 | H4A | 117.6° | 120.0° |
| C5 | C4 | H4 | H4A | 117.8° | 120.0° |
| C5 | C4 | C2 | O1 | 16.2° | 0.0° |
| C5 | C4 | C2 | O3 | 162.7° | 180.0° |
| H5 | C5 | C4 | C2 | 48.6° | 60.0° |
| H5 | C5 | C4 | H4 | 168.6° | 180.0° |
| H5 | C5 | C4 | H4A | 69.1° | 60.0° |
| H5A | C5 | C4 | C2 | 73.1° | 60.0° |
| H5A | C5 | C4 | H4 | 46.9° | 60.0° |
| H5A | C5 | C4 | H4A | 169.3° | 180.0° |
| C2 | C4 | H4 | H4A | 117.8° | 120.0° |
| C4 | C2 | O1 | O3 | 178.9° | 180.0° |
| C4 | C2 | O3 | HO3 | 179.0° | 180.0° |
| H4 | C4 | C2 | O1 | 136.2° | 120.0° |
| H4 | C4 | C2 | O3 | 42.8° | 60.0° |
| H4A | C4 | C2 | O1 | 101.4° | 120.0° |
| H4A | C4 | C2 | O3 | 79.6° | 60.0° |
| O1 | C2 | O3 | HO3 | 0.0° | 0.0° |
