FIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | F12 | sing | 1.35Å | 1.31Å | |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | S11 | sing | 1.78Å | 1.70Å | Aromatic |
| C7 | C14 | sing | 1.41Å | 1.48Å | |
| C8 | C9 | sing | 1.37Å | 1.44Å | Aromatic |
| C8 | N17 | sing | 1.39Å | 1.47Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | S11 | sing | 1.78Å | 1.71Å | Aromatic |
| C14 | O15 | sing | 1.35Å | 1.25Å | |
| C14 | O16 | doub | 1.22Å | 1.25Å | |
| O15 | H15 | sing | 0.97Å | 0.95Å | |
| N17 | S18 | sing | 1.66Å | 1.70Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| S18 | C20 | sing | 1.76Å | 1.81Å | |
| S18 | O26 | doub | 1.42Å | 1.46Å | |
| S18 | O27 | doub | 1.42Å | 1.46Å | |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.50Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.1° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | C3 | 118.8° | 120.3° |
| C1 | C2 | F12 | 121.0° | 119.9° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C1 | C6 | C5 | 120.7° | 119.9° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C3 | C2 | F12 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 121.4° | 119.9° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C5 | C4 | H4 | 119.3° | 120.1° |
| C4 | C5 | C6 | 118.0° | 119.8° |
| C4 | C5 | C10 | 120.1° | 120.1° |
| C6 | C5 | C10 | 121.9° | 120.1° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| C5 | C10 | C9 | 130.1° | 128.8° |
| C5 | C10 | S11 | 120.7° | 128.8° |
| C8 | C7 | S11 | 111.4° | 102.1° |
| C8 | C7 | C14 | 125.6° | 128.9° |
| C7 | C8 | C9 | 111.1° | 118.3° |
| C7 | C8 | N17 | 124.7° | 120.9° |
| S11 | C7 | C14 | 123.1° | 129.0° |
| C7 | S11 | C10 | 94.6° | 98.4° |
| C7 | C14 | O15 | 117.6° | 120.0° |
| C7 | C14 | O16 | 118.6° | 120.0° |
| C9 | C8 | N17 | 124.2° | 120.9° |
| C8 | C9 | C10 | 113.8° | 118.8° |
| C8 | C9 | H9 | 123.1° | 120.6° |
| C8 | N17 | S18 | 122.1° | 120.0° |
| C8 | N17 | H17 | 105.5° | 120.0° |
| C10 | C9 | H9 | 123.1° | 120.6° |
| C9 | C10 | S11 | 109.1° | 102.4° |
| O15 | C14 | O16 | 123.8° | 120.0° |
| C14 | O15 | H15 | 109.5° | 106.7° |
| S18 | N17 | H17 | 105.5° | 120.0° |
| N17 | S18 | C20 | 114.5° | 107.4° |
| N17 | S18 | O26 | 106.1° | 105.8° |
| N17 | S18 | O27 | 105.9° | 105.8° |
| C20 | S18 | O26 | 109.3° | 105.8° |
| C20 | S18 | O27 | 109.0° | 105.8° |
| S18 | C20 | C19 | 120.1° | 120.0° |
| S18 | C20 | C21 | 120.0° | 120.0° |
| O26 | S18 | O27 | 112.0° | 125.3° |
| C20 | C19 | C24 | 119.8° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C24 | C19 | H19 | 120.1° | 120.0° |
| C19 | C24 | C23 | 120.2° | 120.0° |
| C19 | C24 | H24 | 119.9° | 119.9° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H21 | 120.0° | 120.0° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C22 | C23 | C25 | 119.9° | 120.0° |
| C24 | C23 | C25 | 120.2° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.1° |
| C23 | C25 | H251 | 109.4° | 109.5° |
| C23 | C25 | H252 | 109.5° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | F12 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.2° |
| C6 | C1 | C2 | F12 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | C10 | 179.5° | 179.7° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | F12 | 0.2° | 0.1° |
| H1 | C1 | C6 | C5 | 179.9° | 179.7° |
| H1 | C1 | C6 | H6 | 0.1° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 179.9° |
| F12 | C2 | C3 | C4 | 179.9° | 180.0° |
| F12 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.4° |
| C3 | C4 | C5 | C10 | 179.4° | 180.0° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| C4 | C5 | C6 | C10 | 179.6° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C10 | C9 | 155.2° | 140.3° |
| C4 | C5 | C10 | S11 | 25.0° | 39.7° |
| H4 | C4 | C5 | C6 | 179.9° | 179.8° |
| H4 | C4 | C5 | C10 | 0.5° | 0.1° |
| C6 | C5 | C10 | C9 | 25.2° | 40.0° |
| C6 | C5 | C10 | S11 | 154.6° | 139.9° |
| C10 | C5 | C6 | H6 | 0.5° | 0.3° |
| C5 | C10 | S11 | C7 | 179.6° | 179.9° |
| C5 | C10 | C9 | C8 | 179.7° | 180.0° |
| C5 | C10 | C9 | S11 | 179.8° | 179.9° |
| C5 | C10 | C9 | H9 | 0.3° | 0.0° |
| C8 | C7 | S11 | C14 | 180.0° | 179.7° |
| C7 | C8 | C9 | N17 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | H9 | 180.0° | 179.8° |
| C8 | C7 | S11 | C10 | 0.3° | 0.3° |
| C8 | C7 | C14 | O15 | 166.3° | 179.6° |
| C8 | C7 | C14 | O16 | 14.5° | 0.3° |
| C7 | C8 | N17 | S18 | 133.1° | 144.7° |
| C7 | C8 | N17 | H17 | 13.1° | 35.2° |
| S11 | C7 | C8 | C9 | 0.3° | 0.4° |
| S11 | C7 | C8 | N17 | 179.7° | 180.0° |
| C7 | S11 | C10 | C9 | 0.3° | 0.2° |
| S11 | C7 | C14 | O15 | 13.7° | 0.1° |
| S11 | C7 | C14 | O16 | 165.5° | 180.0° |
| C14 | C7 | C8 | C9 | 179.8° | 179.9° |
| C14 | C7 | C8 | N17 | 0.3° | 0.2° |
| C14 | C7 | S11 | C10 | 179.7° | 179.9° |
| C7 | C14 | O15 | O16 | 179.2° | 179.9° |
| C7 | C14 | O15 | H15 | 179.2° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | S11 | 0.1° | 0.0° |
| C9 | C8 | N17 | S18 | 46.9° | 35.7° |
| C9 | C8 | N17 | H17 | 167.0° | 144.5° |
| N17 | C8 | C9 | C10 | 179.9° | 179.9° |
| N17 | C8 | C9 | H9 | 0.1° | 0.1° |
| C8 | N17 | S18 | H17 | 120.0° | 179.9° |
| C8 | N17 | S18 | C20 | 46.1° | 60.4° |
| C8 | N17 | S18 | O26 | 74.6° | 52.2° |
| C8 | N17 | S18 | O27 | 166.2° | 173.0° |
| H9 | C9 | C10 | S11 | 179.8° | 180.0° |
| O16 | C14 | O15 | H15 | 0.0° | 0.0° |
| N17 | S18 | C20 | O26 | 118.9° | 112.6° |
| N17 | S18 | C20 | O27 | 118.4° | 112.6° |
| N17 | S18 | O26 | O27 | 115.1° | 123.1° |
| N17 | S18 | C20 | C19 | 76.1° | 90.0° |
| N17 | S18 | C20 | C21 | 103.8° | 90.0° |
| H17 | N17 | S18 | C20 | 73.9° | 119.5° |
| H17 | N17 | S18 | O26 | 165.4° | 127.9° |
| H17 | N17 | S18 | O27 | 46.2° | 6.9° |
| C20 | S18 | O26 | O27 | 120.8° | 123.1° |
| S18 | C20 | C19 | C21 | 179.9° | 180.0° |
| S18 | C20 | C19 | C24 | 179.9° | 179.8° |
| S18 | C20 | C19 | H19 | 0.1° | 0.0° |
| S18 | C20 | C21 | C22 | 179.8° | 180.0° |
| S18 | C20 | C21 | H21 | 0.1° | 0.0° |
| O26 | S18 | C20 | C19 | 165.0° | 22.6° |
| O26 | S18 | C20 | C21 | 15.1° | 157.4° |
| O27 | S18 | C20 | C19 | 42.4° | 157.3° |
| O27 | S18 | C20 | C21 | 137.8° | 22.6° |
| C20 | C19 | C24 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.5° |
| C20 | C19 | C24 | H24 | 179.9° | 180.0° |
| C24 | C19 | C20 | C21 | 0.0° | 0.2° |
| C19 | C24 | C23 | C22 | 0.1° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.6° |
| C19 | C24 | C23 | C25 | 179.9° | 179.8° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C24 | C23 | 179.9° | 179.7° |
| H19 | C19 | C24 | H24 | 0.1° | 0.2° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C21 | C22 | C23 | C25 | 179.9° | 180.0° |
| H21 | C21 | C22 | C23 | 180.0° | 180.0° |
| H21 | C21 | C22 | H22 | 0.0° | 0.0° |
| C22 | C23 | C24 | C25 | 179.9° | 179.7° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C22 | C23 | C25 | H251 | 140.0° | 90.0° |
| C22 | C23 | C25 | H252 | 20.0° | 150.0° |
| C22 | C23 | C25 | H253 | 100.0° | 30.0° |
| H22 | C22 | C23 | C24 | 180.0° | 179.8° |
| H22 | C22 | C23 | C25 | 0.1° | 0.0° |
| C24 | C23 | C25 | H251 | 39.9° | 90.2° |
| C24 | C23 | C25 | H252 | 159.9° | 29.7° |
| C24 | C23 | C25 | H253 | 80.1° | 149.7° |
| C25 | C23 | C24 | H24 | 0.1° | 0.2° |
| C23 | C25 | H251 | H252 | 120.0° | 120.0° |
| C23 | C25 | H251 | H253 | 120.0° | 120.0° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.1° | 120.0° |
