FRY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | CL | sing | 1.77Å | 1.79Å | |
| C1 | C5 | sing | 1.51Å | 1.37Å | |
| C1 | S2 | sing | 1.85Å | 1.70Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | doub | 1.35Å | 1.43Å | |
| C7 | N8 | sing | 1.40Å | 1.39Å | |
| C7 | C10 | sing | 1.47Å | 1.52Å | |
| C6 | C4 | sing | 1.42Å | 1.38Å | |
| C6 | H6 | sing | 1.07Å | 1.08Å | |
| C5 | C4 | doub | 1.33Å | 1.47Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.46Å | 1.41Å | |
| C3 | S2 | sing | 1.71Å | 1.74Å | |
| C3 | N8 | doub | 1.30Å | 1.33Å | |
| C10 | N11 | sing | 1.38Å | 1.35Å | |
| C10 | O13 | doub | 1.23Å | 1.22Å | |
| C12 | N11 | sing | 1.44Å | 1.47Å | |
| C12 | C18 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.52Å | 1.51Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C16 | N17 | sing | 1.44Å | 1.41Å | |
| C16 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.50Å | 1.52Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | O19 | doub | 1.23Å | 1.45Å | |
| C18 | N17 | sing | 1.40Å | 1.35Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | N17 | sing | 1.46Å | 1.47Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| O22 | C21 | doub | 1.23Å | 1.23Å | |
| C21 | N23 | sing | 1.38Å | 1.34Å | |
| N23 | H231 | sing | 1.01Å | 1.00Å | |
| N23 | H232 | sing | 1.01Å | 1.00Å | |
| C24 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.09Å | 1.08Å | |
| C25 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.08Å | |
| C26 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.09Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.08Å | |
| N11 | HN11 | sing | 1.02Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | C5 | 122.7° | 110.4° |
| CL | C1 | S2 | 118.6° | 110.5° |
| CL | C1 | H1 | 71.7° | 109.1° |
| C5 | C1 | S2 | 118.7° | 106.0° |
| C5 | C1 | H1 | 69.7° | 111.1° |
| C1 | C5 | C4 | 107.3° | 115.4° |
| C1 | C5 | H5 | 126.4° | 121.8° |
| S2 | C1 | H1 | 135.9° | 109.8° |
| C1 | S2 | C3 | 89.2° | 91.9° |
| C6 | C7 | N8 | 111.3° | 116.2° |
| C6 | C7 | C10 | 127.6° | 122.3° |
| C7 | C6 | C4 | 103.8° | 103.8° |
| C7 | C6 | H6 | 128.1° | 128.7° |
| N8 | C7 | C10 | 121.0° | 121.5° |
| C7 | N8 | C3 | 105.5° | 102.3° |
| C7 | C10 | N11 | 123.6° | 112.8° |
| C7 | C10 | O13 | 116.8° | 120.6° |
| C4 | C6 | H6 | 128.1° | 127.5° |
| C6 | C4 | C5 | 139.0° | 141.9° |
| C6 | C4 | C3 | 108.4° | 104.3° |
| C4 | C5 | H5 | 126.3° | 122.8° |
| C5 | C4 | C3 | 112.6° | 113.8° |
| C4 | C3 | S2 | 112.2° | 112.9° |
| C4 | C3 | N8 | 110.9° | 113.4° |
| S2 | C3 | N8 | 136.8° | 133.7° |
| N11 | C10 | O13 | 119.6° | 126.6° |
| C10 | N11 | C12 | 120.8° | 123.2° |
| C10 | N11 | HN11 | 119.6° | 118.4° |
| N11 | C12 | C18 | 109.7° | 108.7° |
| N11 | C12 | C14 | 113.9° | 110.9° |
| N11 | C12 | H12 | 105.8° | 106.8° |
| C12 | N11 | HN11 | 119.6° | 118.4° |
| C18 | C12 | C14 | 108.1° | 111.9° |
| C18 | C12 | H12 | 111.8° | 107.5° |
| C12 | C18 | O19 | 119.1° | 121.0° |
| C12 | C18 | N17 | 123.7° | 114.9° |
| C14 | C12 | H12 | 107.5° | 110.9° |
| C12 | C14 | C15 | 107.0° | 109.5° |
| C12 | C14 | H141 | 110.3° | 111.1° |
| C12 | C14 | H142 | 110.9° | 109.5° |
| N17 | C16 | C15 | 118.3° | 119.5° |
| N17 | C16 | C24 | 121.6° | 122.0° |
| C16 | N17 | C18 | 117.0° | 122.2° |
| C16 | N17 | C20 | 120.4° | 118.9° |
| C15 | C16 | C24 | 120.1° | 118.5° |
| C16 | C15 | C14 | 120.1° | 119.8° |
| C16 | C15 | C27 | 120.1° | 120.3° |
| C16 | C24 | C25 | 119.6° | 120.9° |
| C16 | C24 | H24 | 120.2° | 121.2° |
| C15 | C14 | H141 | 110.3° | 108.6° |
| C15 | C14 | H142 | 110.9° | 110.7° |
| C14 | C15 | C27 | 119.8° | 119.8° |
| H141 | C14 | H142 | 107.5° | 107.4° |
| C15 | C27 | C26 | 119.3° | 120.4° |
| C15 | C27 | H27 | 120.3° | 120.4° |
| O19 | C18 | N17 | 117.1° | 123.9° |
| C18 | N17 | C20 | 122.6° | 119.0° |
| C21 | C20 | N17 | 111.7° | 109.7° |
| C21 | C20 | H201 | 108.8° | 111.0° |
| C21 | C20 | H202 | 108.2° | 109.6° |
| C20 | C21 | O22 | 120.1° | 124.0° |
| C20 | C21 | N23 | 116.6° | 112.3° |
| N17 | C20 | H201 | 108.7° | 108.0° |
| N17 | C20 | H202 | 108.2° | 108.6° |
| H201 | C20 | H202 | 111.2° | 110.0° |
| O22 | C21 | N23 | 123.2° | 123.7° |
| C21 | N23 | H231 | 109.6° | 120.9° |
| C21 | N23 | H232 | 125.2° | 122.4° |
| H231 | N23 | H232 | 125.2° | 116.7° |
| C25 | C24 | H24 | 120.2° | 118.0° |
| C24 | C25 | C26 | 119.7° | 120.2° |
| C24 | C25 | H25 | 120.2° | 119.9° |
| C26 | C25 | H25 | 120.1° | 119.9° |
| C25 | C26 | C27 | 121.2° | 119.7° |
| C25 | C26 | H26 | 119.4° | 120.1° |
| C27 | C26 | H26 | 119.4° | 120.1° |
| C26 | C27 | H27 | 120.3° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | C5 | S2 | 177.3° | 119.6° |
| CL | C1 | C5 | H1 | 50.6° | 121.1° |
| CL | C1 | S2 | H1 | 92.8° | 120.3° |
| CL | C1 | C5 | C4 | 175.6° | 119.7° |
| CL | C1 | C5 | H5 | 4.4° | 61.0° |
| CL | C1 | S2 | C3 | 175.6° | 119.6° |
| C5 | C1 | S2 | H1 | 89.9° | 120.1° |
| C1 | C5 | C4 | C6 | 178.2° | 179.8° |
| C1 | C5 | C4 | H5 | 180.0° | 179.4° |
| C1 | C5 | C4 | C3 | 0.7° | 0.1° |
| C5 | C1 | S2 | C3 | 1.8° | 0.0° |
| S2 | C1 | C5 | C4 | 1.7° | 0.0° |
| S2 | C1 | C5 | H5 | 178.3° | 179.4° |
| C1 | S2 | C3 | C4 | 1.2° | 0.1° |
| C1 | S2 | C3 | N8 | 178.8° | 179.9° |
| H1 | C1 | C5 | C4 | 133.8° | 119.2° |
| H1 | C1 | C5 | H5 | 46.2° | 60.2° |
| H1 | C1 | S2 | C3 | 91.6° | 120.1° |
| C6 | C7 | N8 | C10 | 178.3° | 179.9° |
| C7 | C6 | C4 | H6 | 180.0° | 179.9° |
| C7 | C6 | C4 | C5 | 179.2° | 180.0° |
| C7 | C6 | C4 | C3 | 2.0° | 0.1° |
| C6 | C7 | N8 | C3 | 0.1° | 0.1° |
| C6 | C7 | C10 | N11 | 1.0° | 180.0° |
| C6 | C7 | C10 | O13 | 178.5° | 0.1° |
| N8 | C7 | C6 | C4 | 1.3° | 0.1° |
| N8 | C7 | C6 | H6 | 178.6° | 180.0° |
| C7 | N8 | C3 | C4 | 1.1° | 0.0° |
| C7 | N8 | C3 | S2 | 178.7° | 179.9° |
| N8 | C7 | C10 | N11 | 179.0° | 0.1° |
| N8 | C7 | C10 | O13 | 0.5° | 179.8° |
| C10 | C7 | C6 | C4 | 179.5° | 180.0° |
| C10 | C7 | C6 | H6 | 0.5° | 0.1° |
| C10 | C7 | N8 | C3 | 178.4° | 180.0° |
| C7 | C10 | N11 | O13 | 179.5° | 179.9° |
| C7 | C10 | N11 | C12 | 178.6° | 179.9° |
| C7 | C10 | N11 | HN11 | 1.4° | 0.0° |
| C6 | C4 | C5 | C3 | 178.8° | 179.9° |
| C6 | C4 | C5 | H5 | 1.8° | 0.4° |
| C6 | C4 | C3 | S2 | 179.7° | 179.8° |
| C6 | C4 | C3 | N8 | 2.1° | 0.1° |
| H6 | C6 | C4 | C5 | 0.8° | 0.1° |
| H6 | C6 | C4 | C3 | 178.0° | 180.0° |
| C5 | C4 | C3 | S2 | 0.5° | 0.1° |
| C5 | C4 | C3 | N8 | 178.8° | 180.0° |
| H5 | C5 | C4 | C3 | 179.3° | 179.4° |
| C4 | C3 | S2 | N8 | 177.6° | 179.9° |
| C10 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C10 | N11 | C12 | C18 | 94.6° | 145.7° |
| C10 | N11 | C12 | C14 | 144.1° | 90.9° |
| C10 | N11 | C12 | H12 | 26.2° | 30.0° |
| O13 | C10 | N11 | C12 | 0.8° | 0.1° |
| O13 | C10 | N11 | HN11 | 179.1° | 180.0° |
| N11 | C12 | C18 | C14 | 124.7° | 122.8° |
| N11 | C12 | C18 | H12 | 117.1° | 115.3° |
| N11 | C12 | C14 | H12 | 116.9° | 118.5° |
| N11 | C12 | C14 | C15 | 174.5° | 175.2° |
| N11 | C12 | C14 | H141 | 65.5° | 55.3° |
| N11 | C12 | C14 | H142 | 53.5° | 63.1° |
| N11 | C12 | C18 | O19 | 27.9° | 19.9° |
| N11 | C12 | C18 | N17 | 154.6° | 165.7° |
| C18 | C12 | C14 | H12 | 120.9° | 120.0° |
| C12 | C18 | N17 | C16 | 11.6° | 10.0° |
| C18 | C12 | C14 | C15 | 52.3° | 53.7° |
| C18 | C12 | C14 | H141 | 172.3° | 66.2° |
| C18 | C12 | C14 | H142 | 68.7° | 175.3° |
| C12 | C18 | O19 | N17 | 177.6° | 173.8° |
| C12 | C18 | N17 | C20 | 171.3° | 170.4° |
| C18 | C12 | N11 | HN11 | 85.4° | 34.3° |
| C12 | C14 | C15 | C16 | 42.6° | 34.6° |
| C12 | C14 | C15 | H141 | 120.0° | 121.5° |
| C12 | C14 | C15 | H142 | 121.0° | 120.9° |
| C12 | C14 | H141 | H142 | 121.0° | 119.7° |
| C12 | C14 | C15 | C27 | 137.2° | 149.4° |
| C14 | C12 | C18 | O19 | 152.6° | 142.7° |
| C14 | C12 | C18 | N17 | 29.9° | 43.0° |
| C14 | C12 | N11 | HN11 | 35.9° | 89.1° |
| H12 | C12 | C14 | C15 | 68.6° | 66.3° |
| H12 | C12 | C14 | H141 | 51.4° | 173.7° |
| H12 | C12 | C14 | H142 | 170.4° | 55.3° |
| H12 | C12 | C18 | O19 | 89.2° | 95.3° |
| H12 | C12 | C18 | N17 | 88.2° | 79.0° |
| H12 | C12 | N11 | HN11 | 153.8° | 150.0° |
| N17 | C16 | C15 | C24 | 177.5° | 178.7° |
| N17 | C16 | C15 | C14 | 2.0° | 2.6° |
| N17 | C16 | C15 | C27 | 177.8° | 178.5° |
| C16 | N17 | C18 | O19 | 165.9° | 175.9° |
| C16 | N17 | C18 | C20 | 177.1° | 179.6° |
| C16 | N17 | C20 | C21 | 118.4° | 81.0° |
| C16 | N17 | C20 | H201 | 121.6° | 40.0° |
| C16 | N17 | C20 | H202 | 0.6° | 159.2° |
| N17 | C16 | C24 | C25 | 178.0° | 179.1° |
| N17 | C16 | C24 | H24 | 1.9° | 1.2° |
| C16 | C15 | C14 | C27 | 179.8° | 176.0° |
| C16 | C15 | C14 | H141 | 162.6° | 86.8° |
| C16 | C15 | C14 | H142 | 78.4° | 155.5° |
| C15 | C16 | N17 | C18 | 26.6° | 11.1° |
| C15 | C16 | N17 | C20 | 156.2° | 168.5° |
| C15 | C16 | C24 | C25 | 0.7° | 0.4° |
| C15 | C16 | C24 | H24 | 179.3° | 179.9° |
| C16 | C15 | C27 | C26 | 0.2° | 0.8° |
| C16 | C15 | C27 | H27 | 179.7° | 178.8° |
| C24 | C16 | C15 | C14 | 179.5° | 176.2° |
| C24 | C16 | C15 | C27 | 0.3° | 0.2° |
| C24 | C16 | N17 | C18 | 150.8° | 170.3° |
| C24 | C16 | N17 | C20 | 26.4° | 10.2° |
| C16 | C24 | C25 | H24 | 180.0° | 179.6° |
| C16 | C24 | C25 | C26 | 0.4° | 0.5° |
| C16 | C24 | C25 | H25 | 179.6° | 179.7° |
| C15 | C14 | H141 | H142 | 121.0° | 119.8° |
| C14 | C15 | C27 | C26 | 179.9° | 176.8° |
| C14 | C15 | C27 | H27 | 0.1° | 2.9° |
| H141 | C14 | C15 | C27 | 17.2° | 89.1° |
| H142 | C14 | C15 | C27 | 101.8° | 28.5° |
| C15 | C27 | C26 | C25 | 0.5° | 0.7° |
| C15 | C27 | C26 | H27 | 180.0° | 179.6° |
| C15 | C27 | C26 | H26 | 179.5° | 179.8° |
| O19 | C18 | N17 | C20 | 11.2° | 3.7° |
| C18 | N17 | C20 | C21 | 58.6° | 99.4° |
| C18 | N17 | C20 | H201 | 61.4° | 139.5° |
| C18 | N17 | C20 | H202 | 177.6° | 20.3° |
| C21 | C20 | N17 | H201 | 120.0° | 121.1° |
| C21 | C20 | N17 | H202 | 119.1° | 119.7° |
| C21 | C20 | H201 | H202 | 119.1° | 121.4° |
| C20 | C21 | O22 | N23 | 177.0° | 177.4° |
| C20 | C21 | N23 | H231 | 178.8° | 179.1° |
| C20 | C21 | N23 | H232 | 1.2° | 1.0° |
| N17 | C20 | H201 | H202 | 119.1° | 118.3° |
| N17 | C20 | C21 | O22 | 153.1° | 30.0° |
| N17 | C20 | C21 | N23 | 24.2° | 152.4° |
| H201 | C20 | C21 | O22 | 33.1° | 149.3° |
| H201 | C20 | C21 | N23 | 144.2° | 33.1° |
| H202 | C20 | C21 | O22 | 87.9° | 89.1° |
| H202 | C20 | C21 | N23 | 94.9° | 88.6° |
| O22 | C21 | N23 | H231 | 1.6° | 1.4° |
| O22 | C21 | N23 | H232 | 178.3° | 178.7° |
| C21 | N23 | H231 | H232 | 180.0° | 179.9° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H26 | 179.9° | 179.5° |
| H24 | C24 | C25 | C26 | 179.6° | 179.8° |
| H24 | C24 | C25 | H25 | 0.4° | 0.1° |
| C25 | C26 | C27 | H26 | 180.0° | 179.5° |
| C25 | C26 | C27 | H27 | 179.5° | 178.9° |
| H25 | C25 | C26 | C27 | 179.9° | 179.7° |
| H25 | C25 | C26 | H26 | 0.1° | 0.2° |
| H26 | C26 | C27 | H27 | 0.5° | 0.6° |
