F4D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| O4 | S1 | doub | 1.42Å | 1.44Å | |
| C18 | S1 | sing | 1.76Å | 1.61Å | |
| C18 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| S1 | O3 | doub | 1.42Å | 1.41Å | |
| S1 | N2 | sing | 1.66Å | 1.52Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C1 | sing | 1.40Å | 1.30Å | |
| C1 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.36Å | |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C8 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C25 | sing | 1.48Å | 1.50Å | |
| N6 | C25 | doub | 1.30Å | 1.26Å | |
| C3 | O2 | sing | 1.36Å | 1.35Å | |
| C25 | N5 | sing | 1.38Å | 1.33Å | |
| C17 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| O2 | C7 | sing | 1.36Å | 1.33Å | |
| C16 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C24 | sing | 1.48Å | 1.48Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C24 | doub | 1.30Å | 1.33Å | |
| C24 | N4 | sing | 1.38Å | 1.26Å | |
| C23 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N4 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C21 | 120.4° | 120.0° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | H3 | 119.8° | 120.0° |
| C20 | C19 | H4 | 119.9° | 120.0° |
| C20 | C21 | F1 | 121.3° | 120.0° |
| C20 | C21 | C22 | 119.8° | 120.0° |
| C21 | C20 | H3 | 119.8° | 120.0° |
| C19 | C18 | S1 | 123.7° | 120.0° |
| C19 | C18 | C23 | 118.6° | 120.1° |
| C18 | C19 | H4 | 119.9° | 120.0° |
| F1 | C21 | C22 | 118.9° | 120.0° |
| C21 | C22 | C23 | 119.6° | 120.0° |
| C21 | C22 | H2 | 120.2° | 120.0° |
| O4 | S1 | C18 | 119.6° | 106.4° |
| O4 | S1 | O3 | 99.2° | 123.2° |
| O4 | S1 | N2 | 133.6° | 106.4° |
| S1 | C18 | C23 | 117.7° | 119.9° |
| C18 | S1 | O3 | 101.0° | 106.4° |
| C18 | S1 | N2 | 103.5° | 107.2° |
| C18 | C23 | C22 | 121.4° | 120.0° |
| C18 | C23 | H1 | 119.3° | 120.0° |
| O3 | S1 | N2 | 87.7° | 106.4° |
| S1 | N2 | C1 | 151.8° | 120.0° |
| S1 | N2 | H5 | 98.1° | 120.0° |
| C22 | C23 | H1 | 119.3° | 120.0° |
| C23 | C22 | H2 | 120.2° | 120.0° |
| N2 | C1 | C5 | 112.4° | 120.5° |
| N2 | C1 | C2 | 122.6° | 120.4° |
| C1 | N2 | H5 | 98.1° | 120.0° |
| C5 | C1 | C2 | 121.9° | 119.1° |
| C1 | C5 | C4 | 119.2° | 118.5° |
| C1 | C5 | H13 | 120.4° | 120.8° |
| C1 | C2 | O1 | 119.3° | 119.7° |
| C1 | C2 | N1 | 117.9° | 120.6° |
| C2 | O1 | C6 | 117.5° | 118.0° |
| O1 | C2 | N1 | 122.8° | 119.7° |
| O1 | C6 | C8 | 121.7° | 119.9° |
| O1 | C6 | C12 | 118.1° | 119.9° |
| C6 | C8 | C9 | 120.0° | 120.1° |
| C8 | C6 | C12 | 120.2° | 120.2° |
| C6 | C8 | H12 | 120.0° | 120.0° |
| C8 | C9 | C10 | 119.5° | 119.9° |
| C8 | C9 | H11 | 120.2° | 120.1° |
| C9 | C8 | H12 | 120.0° | 119.9° |
| C5 | C4 | C3 | 117.0° | 119.3° |
| C4 | C5 | H13 | 120.4° | 120.7° |
| C5 | C4 | H14 | 121.5° | 120.4° |
| C2 | N1 | C3 | 121.4° | 121.6° |
| C6 | C12 | C11 | 119.8° | 120.1° |
| C6 | C12 | H6 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.7° | 119.8° |
| C9 | C10 | C25 | 120.3° | 120.1° |
| C10 | C9 | H11 | 120.2° | 120.0° |
| C4 | C3 | N1 | 122.2° | 120.9° |
| C4 | C3 | O2 | 119.9° | 119.6° |
| C3 | C4 | H14 | 121.5° | 120.3° |
| C12 | C11 | C10 | 120.7° | 119.9° |
| C11 | C12 | H6 | 120.1° | 119.9° |
| C12 | C11 | H7 | 119.7° | 120.1° |
| N1 | C3 | O2 | 117.7° | 119.6° |
| C11 | C10 | C25 | 120.0° | 120.1° |
| C10 | C11 | H7 | 119.6° | 120.0° |
| C10 | C25 | N6 | 119.8° | 120.0° |
| C10 | C25 | N5 | 120.9° | 120.0° |
| N6 | C25 | N5 | 119.3° | 120.0° |
| C25 | N6 | H8 | 112.0° | 119.9° |
| C3 | O2 | C7 | 128.8° | 118.0° |
| C25 | N5 | H9 | 120.0° | 120.0° |
| C25 | N5 | H10 | 120.0° | 120.0° |
| C16 | C17 | C7 | 118.1° | 120.1° |
| C17 | C16 | C15 | 119.1° | 119.9° |
| C16 | C17 | H15 | 121.0° | 120.0° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C17 | C7 | O2 | 121.5° | 120.0° |
| C17 | C7 | C13 | 123.4° | 120.1° |
| C7 | C17 | H15 | 120.9° | 119.9° |
| O2 | C7 | C13 | 115.0° | 119.9° |
| C16 | C15 | C24 | 118.3° | 120.0° |
| C16 | C15 | C14 | 122.5° | 119.9° |
| C15 | C16 | H16 | 120.4° | 120.1° |
| C7 | C13 | C14 | 118.1° | 120.1° |
| C7 | C13 | H21 | 121.0° | 120.0° |
| C24 | C15 | C14 | 119.2° | 120.1° |
| C15 | C24 | N3 | 119.6° | 120.0° |
| C15 | C24 | N4 | 118.0° | 120.0° |
| C15 | C14 | C13 | 118.8° | 119.9° |
| C15 | C14 | H20 | 120.6° | 120.0° |
| C13 | C14 | H20 | 120.6° | 120.1° |
| C14 | C13 | H21 | 121.0° | 119.9° |
| N3 | C24 | N4 | 122.4° | 120.0° |
| C24 | N3 | H19 | 112.0° | 120.0° |
| C24 | N4 | H17 | 120.0° | 120.0° |
| C24 | N4 | H18 | 120.0° | 120.0° |
| H9 | N5 | H10 | 120.0° | 120.0° |
| H17 | N4 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C21 | H3 | 180.0° | 179.5° |
| C20 | C19 | C18 | H4 | 180.0° | 179.6° |
| C19 | C20 | C21 | F1 | 179.6° | 179.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | S1 | 178.1° | 179.8° |
| C20 | C19 | C18 | C23 | 1.0° | 0.5° |
| C21 | C20 | C19 | C18 | 0.6° | 0.5° |
| C20 | C21 | F1 | C22 | 179.4° | 180.0° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | H2 | 179.4° | 180.0° |
| C21 | C20 | C19 | H4 | 179.4° | 180.0° |
| C19 | C18 | S1 | O4 | 37.5° | 23.3° |
| C19 | C18 | S1 | C23 | 177.1° | 179.7° |
| C19 | C18 | S1 | O3 | 144.9° | 156.2° |
| C19 | C18 | S1 | N2 | 124.8° | 90.3° |
| C19 | C18 | C23 | C22 | 0.6° | 0.3° |
| C19 | C18 | C23 | H1 | 179.4° | 179.7° |
| C18 | C19 | C20 | H3 | 179.4° | 180.0° |
| F1 | C21 | C22 | C23 | 180.0° | 180.0° |
| F1 | C21 | C22 | H2 | 0.0° | 0.0° |
| F1 | C21 | C20 | H3 | 0.4° | 0.2° |
| C21 | C22 | C23 | C18 | 0.2° | 0.0° |
| C21 | C22 | C23 | H2 | 180.0° | 180.0° |
| C21 | C22 | C23 | H1 | 179.8° | 179.9° |
| C22 | C21 | C20 | H3 | 179.8° | 179.8° |
| O4 | S1 | C18 | O3 | 107.4° | 132.9° |
| O4 | S1 | C18 | N2 | 162.3° | 113.5° |
| O4 | S1 | C18 | C23 | 145.4° | 156.5° |
| O4 | S1 | O3 | N2 | 133.8° | 123.0° |
| O4 | S1 | N2 | C1 | 94.3° | 48.5° |
| O4 | S1 | N2 | H5 | 141.2° | 131.4° |
| C18 | S1 | O3 | N2 | 103.3° | 114.1° |
| S1 | C18 | C23 | C22 | 177.9° | 180.0° |
| C18 | S1 | N2 | C1 | 107.1° | 65.0° |
| S1 | C18 | C23 | H1 | 2.1° | 0.0° |
| S1 | C18 | C19 | H4 | 1.9° | 0.2° |
| C18 | S1 | N2 | H5 | 17.4° | 115.0° |
| C23 | C18 | S1 | O3 | 38.0° | 23.5° |
| C23 | C18 | S1 | N2 | 52.3° | 90.0° |
| C18 | C23 | C22 | H1 | 180.0° | 180.0° |
| C18 | C23 | C22 | H2 | 179.8° | 180.0° |
| C23 | C18 | C19 | H4 | 179.0° | 179.9° |
| O3 | S1 | N2 | C1 | 6.3° | 178.5° |
| O3 | S1 | N2 | H5 | 118.2° | 1.5° |
| S1 | N2 | C1 | H5 | 124.5° | 180.0° |
| S1 | N2 | C1 | C5 | 112.5° | 35.0° |
| S1 | N2 | C1 | C2 | 86.9° | 144.7° |
| N2 | C1 | C5 | C2 | 160.8° | 179.7° |
| N2 | C1 | C2 | O1 | 16.3° | 0.0° |
| N2 | C1 | C5 | C4 | 167.9° | 180.0° |
| N2 | C1 | C2 | N1 | 165.5° | 180.0° |
| N2 | C1 | C5 | H13 | 12.1° | 0.1° |
| C5 | C1 | C2 | O1 | 175.1° | 179.7° |
| C1 | C5 | C4 | H13 | 180.0° | 179.9° |
| C5 | C1 | C2 | N1 | 6.7° | 0.3° |
| C1 | C5 | C4 | C3 | 4.2° | 0.0° |
| C5 | C1 | N2 | H5 | 12.0° | 145.0° |
| C1 | C5 | C4 | H14 | 175.8° | 180.0° |
| C1 | C2 | O1 | N1 | 178.0° | 180.0° |
| C1 | C2 | O1 | C6 | 172.5° | 173.4° |
| C2 | C1 | C5 | C4 | 7.2° | 0.2° |
| C1 | C2 | N1 | C3 | 3.6° | 0.0° |
| C2 | C1 | N2 | H5 | 148.6° | 35.3° |
| C2 | C1 | C5 | H13 | 172.8° | 179.7° |
| C2 | O1 | C6 | C8 | 112.8° | 29.8° |
| C2 | O1 | C6 | C12 | 67.3° | 150.5° |
| O1 | C2 | N1 | C3 | 178.3° | 180.0° |
| O1 | C6 | C8 | C12 | 180.0° | 179.7° |
| O1 | C6 | C8 | C9 | 179.3° | 179.8° |
| C6 | O1 | C2 | N1 | 9.5° | 6.6° |
| O1 | C6 | C12 | C11 | 179.8° | 180.0° |
| O1 | C6 | C12 | H6 | 0.2° | 0.0° |
| O1 | C6 | C8 | H12 | 0.7° | 0.0° |
| C6 | C8 | C9 | H12 | 180.0° | 179.7° |
| C6 | C8 | C9 | C10 | 0.4° | 0.5° |
| C8 | C6 | C12 | C11 | 0.2° | 0.3° |
| C8 | C6 | C12 | H6 | 179.8° | 179.8° |
| C6 | C8 | C9 | H11 | 179.6° | 179.7° |
| C9 | C8 | C6 | C12 | 0.7° | 0.5° |
| C8 | C9 | C10 | H11 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.4° | 0.2° |
| C8 | C9 | C10 | C25 | 179.8° | 179.7° |
| C5 | C4 | C3 | H14 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 1.3° | 0.3° |
| C5 | C4 | C3 | O2 | 176.1° | 180.0° |
| C2 | N1 | C3 | C4 | 1.0° | 0.3° |
| C2 | N1 | C3 | O2 | 175.9° | 180.0° |
| C6 | C12 | C11 | H6 | 180.0° | 180.0° |
| C6 | C12 | C11 | C10 | 0.7° | 0.0° |
| C6 | C12 | C11 | H7 | 179.3° | 179.9° |
| C12 | C6 | C8 | H12 | 179.3° | 179.7° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C9 | C10 | C11 | C25 | 179.9° | 179.9° |
| C9 | C10 | C25 | N6 | 2.8° | 173.7° |
| C9 | C10 | C25 | N5 | 178.7° | 6.4° |
| C9 | C10 | C11 | H7 | 179.1° | 179.9° |
| C10 | C9 | C8 | H12 | 179.6° | 179.8° |
| C4 | C3 | N1 | O2 | 174.9° | 179.7° |
| C4 | C3 | O2 | C7 | 60.1° | 134.4° |
| C3 | C4 | C5 | H13 | 175.8° | 180.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C25 | 179.2° | 180.0° |
| N1 | C3 | O2 | C7 | 124.8° | 45.8° |
| N1 | C3 | C4 | H14 | 178.7° | 179.7° |
| C11 | C10 | C25 | N6 | 177.3° | 6.3° |
| C11 | C10 | C25 | N5 | 1.2° | 173.7° |
| C10 | C11 | C12 | H6 | 179.3° | 180.0° |
| C11 | C10 | C9 | H11 | 179.6° | 180.0° |
| C10 | C25 | N6 | N5 | 178.6° | 180.0° |
| C25 | C10 | C11 | H7 | 0.8° | 0.1° |
| C10 | C25 | N6 | H8 | 178.6° | 180.0° |
| C10 | C25 | N5 | H9 | 178.5° | 5.2° |
| C10 | C25 | N5 | H10 | 1.5° | 174.7° |
| C25 | C10 | C9 | H11 | 0.3° | 0.1° |
| N6 | C25 | N5 | H9 | 0.0° | 174.8° |
| N6 | C25 | N5 | H10 | 180.0° | 5.2° |
| C3 | O2 | C7 | C17 | 9.1° | 1.6° |
| C3 | O2 | C7 | C13 | 169.2° | 178.6° |
| O2 | C3 | C4 | H14 | 3.9° | 0.0° |
| N5 | C25 | N6 | H8 | 0.0° | 0.0° |
| C25 | N5 | H9 | H10 | 180.0° | 180.0° |
| C16 | C17 | C7 | H15 | 180.0° | 179.9° |
| C16 | C17 | C7 | O2 | 178.5° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C7 | C13 | 0.4° | 0.3° |
| C17 | C16 | C15 | C24 | 179.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C7 | O2 | C13 | 178.3° | 179.7° |
| C7 | C17 | C16 | C15 | 0.1° | 0.0° |
| C17 | C7 | C13 | C14 | 0.5° | 0.5° |
| C7 | C17 | C16 | H16 | 179.9° | 179.9° |
| C17 | C7 | C13 | H21 | 179.5° | 179.7° |
| O2 | C7 | C13 | C14 | 178.8° | 179.7° |
| O2 | C7 | C17 | H15 | 1.5° | 0.1° |
| O2 | C7 | C13 | H21 | 1.2° | 0.0° |
| C16 | C15 | C24 | C14 | 179.1° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.3° |
| C16 | C15 | C24 | N3 | 36.7° | 6.8° |
| C16 | C15 | C24 | N4 | 141.3° | 173.3° |
| C15 | C16 | C17 | H15 | 179.9° | 180.0° |
| C16 | C15 | C14 | H20 | 179.8° | 179.9° |
| C7 | C13 | C14 | C15 | 0.4° | 0.5° |
| C7 | C13 | C14 | H21 | 180.0° | 179.8° |
| C13 | C7 | C17 | H15 | 179.6° | 179.8° |
| C7 | C13 | C14 | H20 | 179.6° | 179.7° |
| C24 | C15 | C14 | C13 | 178.8° | 179.8° |
| C15 | C24 | N3 | N4 | 177.9° | 179.9° |
| C24 | C15 | C16 | H16 | 1.0° | 0.0° |
| C15 | C24 | N4 | H17 | 178.0° | 0.0° |
| C15 | C24 | N4 | H18 | 2.1° | 179.9° |
| C15 | C24 | N3 | H19 | 177.9° | 175.0° |
| C24 | C15 | C14 | H20 | 1.2° | 0.0° |
| C15 | C14 | C13 | H20 | 180.0° | 179.8° |
| C14 | C15 | C24 | N3 | 144.2° | 173.3° |
| C14 | C15 | C24 | N4 | 37.8° | 6.7° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | H21 | 179.6° | 179.7° |
| N3 | C24 | N4 | H17 | 0.0° | 179.9° |
| N3 | C24 | N4 | H18 | 180.0° | 0.0° |
| C24 | N4 | H17 | H18 | 180.0° | 180.0° |
| N4 | C24 | N3 | H19 | 0.0° | 5.1° |
| H1 | C23 | C22 | H2 | 0.2° | 0.0° |
| H3 | C20 | C19 | H4 | 0.6° | 0.4° |
| H6 | C12 | C11 | H7 | 0.7° | 0.1° |
| H11 | C9 | C8 | H12 | 0.4° | 0.0° |
| H13 | C5 | C4 | H14 | 4.2° | 0.0° |
| H15 | C17 | C16 | H16 | 0.1° | 0.0° |
| H20 | C14 | C13 | H21 | 0.5° | 0.1° |
