IFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C21 | sing | 1.35Å | 1.36Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| F2 | C23 | sing | 1.35Å | 1.36Å | |
| C21 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C23 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| O4 | C16 | doub | 1.21Å | 1.20Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C15 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| O5 | C16 | sing | 1.34Å | 1.33Å | |
| O5 | C17 | sing | 1.45Å | 1.44Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C4 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O3 | sing | 1.36Å | 1.36Å | |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| C4 | C2 | sing | 1.53Å | 1.54Å | |
| N1 | C5 | sing | 1.37Å | 1.36Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C2 | S1 | sing | 1.81Å | 1.85Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| S1 | O6 | sing | 1.52Å | 1.48Å | |
| S1 | O7 | doub | 1.42Å | 1.59Å | |
| N2 | C8 | sing | 1.35Å | 1.36Å | |
| N2 | C6 | sing | 1.41Å | 1.42Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | doub | 1.36Å | 1.41Å | |
| C6 | C7 | sing | 1.41Å | 1.49Å | |
| C7 | O1 | doub | 1.22Å | 1.21Å | |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C21 | C22 | 118.3° | 120.0° |
| F1 | C21 | C20 | 118.2° | 120.0° |
| C21 | C22 | C23 | 117.0° | 120.0° |
| C22 | C21 | C20 | 123.5° | 120.0° |
| C21 | C22 | H24 | 121.5° | 120.0° |
| C22 | C23 | F2 | 118.6° | 120.0° |
| C22 | C23 | C18 | 122.4° | 119.9° |
| C23 | C22 | H24 | 121.5° | 120.0° |
| F2 | C23 | C18 | 119.0° | 120.0° |
| C21 | C20 | C19 | 117.7° | 120.0° |
| C21 | C20 | H23 | 121.2° | 120.0° |
| C23 | C18 | C19 | 118.3° | 120.0° |
| C23 | C18 | C17 | 122.6° | 120.0° |
| C13 | C14 | C15 | 120.6° | 120.0° |
| C14 | C13 | C12 | 119.5° | 120.1° |
| C14 | C13 | H17 | 120.3° | 119.9° |
| C13 | C14 | H18 | 119.7° | 120.0° |
| C14 | C15 | C10 | 119.5° | 119.9° |
| C15 | C14 | H18 | 119.7° | 120.0° |
| C14 | C15 | H19 | 120.3° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C13 | C12 | H16 | 119.6° | 120.0° |
| C12 | C13 | H17 | 120.2° | 120.0° |
| O4 | C16 | O5 | 123.2° | 120.0° |
| O4 | C16 | C4 | 124.8° | 120.0° |
| C20 | C19 | C18 | 121.1° | 120.1° |
| C20 | C19 | H22 | 119.5° | 120.0° |
| C19 | C20 | H23 | 121.1° | 120.0° |
| C19 | C18 | C17 | 119.0° | 120.0° |
| C18 | C19 | H22 | 119.4° | 119.9° |
| C18 | C17 | O5 | 113.0° | 109.5° |
| C18 | C17 | H20 | 108.6° | 109.5° |
| C18 | C17 | H21 | 108.6° | 109.4° |
| C15 | C10 | C11 | 120.4° | 119.9° |
| C15 | C10 | O3 | 116.3° | 120.0° |
| C10 | C15 | H19 | 120.3° | 120.0° |
| C16 | O5 | C17 | 114.4° | 117.0° |
| O5 | C16 | C4 | 111.9° | 120.0° |
| O5 | C17 | H20 | 108.6° | 109.5° |
| O5 | C17 | H21 | 108.6° | 109.5° |
| C12 | C11 | C10 | 119.2° | 119.9° |
| C12 | C11 | H15 | 120.4° | 120.0° |
| C11 | C12 | H16 | 119.6° | 120.0° |
| C16 | C4 | N1 | 111.6° | 109.5° |
| C16 | C4 | C2 | 111.7° | 109.5° |
| C16 | C4 | H5 | 107.0° | 109.5° |
| C11 | C10 | O3 | 123.3° | 120.1° |
| C10 | C11 | H15 | 120.4° | 120.1° |
| C10 | O3 | C9 | 117.6° | 117.0° |
| O3 | C9 | C8 | 106.5° | 109.5° |
| O3 | C9 | H13 | 110.2° | 109.4° |
| O3 | C9 | H14 | 110.2° | 109.5° |
| C1 | C2 | C4 | 115.0° | 109.5° |
| C1 | C2 | S1 | 107.2° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| N1 | C4 | C2 | 111.6° | 109.5° |
| C4 | N1 | C5 | 124.5° | 120.0° |
| N1 | C4 | H5 | 107.8° | 109.5° |
| C4 | N1 | H2 | 105.6° | 120.0° |
| C4 | C2 | S1 | 106.5° | 109.4° |
| C4 | C2 | C3 | 111.4° | 109.5° |
| C2 | C4 | H5 | 106.8° | 109.4° |
| N1 | C5 | C6 | 121.6° | 120.0° |
| N1 | C5 | H4 | 119.2° | 120.0° |
| C5 | N1 | H2 | 105.6° | 120.0° |
| C9 | C8 | N2 | 116.6° | 120.0° |
| C9 | C8 | O2 | 119.0° | 120.0° |
| C8 | C9 | H13 | 110.2° | 109.5° |
| C8 | C9 | H14 | 110.2° | 109.5° |
| S1 | C2 | C3 | 104.9° | 109.5° |
| C2 | S1 | O6 | 107.0° | 103.0° |
| C2 | S1 | O7 | 109.7° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.4° |
| C2 | C3 | H11 | 109.4° | 109.5° |
| O6 | S1 | O7 | 108.2° | 103.0° |
| S1 | O6 | H1 | 109.5° | 114.0° |
| C8 | N2 | C6 | 122.5° | 120.0° |
| N2 | C8 | O2 | 124.3° | 120.0° |
| C8 | N2 | H12 | 118.8° | 120.0° |
| N2 | C6 | C5 | 117.5° | 120.0° |
| N2 | C6 | C7 | 115.2° | 120.0° |
| C6 | N2 | H12 | 118.8° | 120.0° |
| C5 | C6 | C7 | 125.9° | 120.0° |
| C6 | C5 | H4 | 119.2° | 120.0° |
| C6 | C7 | O1 | 124.1° | 120.0° |
| C6 | C7 | H3 | 118.0° | 120.0° |
| O1 | C7 | H3 | 117.9° | 120.0° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H9 | C3 | H11 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C21 | C22 | C20 | 179.0° | 179.9° |
| F1 | C21 | C22 | C23 | 179.1° | 179.7° |
| F1 | C21 | C20 | C19 | 179.5° | 180.0° |
| F1 | C21 | C20 | H23 | 0.5° | 0.0° |
| F1 | C21 | C22 | H24 | 0.9° | 0.1° |
| C21 | C22 | C23 | H24 | 180.0° | 179.7° |
| C21 | C22 | C23 | F2 | 179.3° | 180.0° |
| C21 | C22 | C23 | C18 | 0.2° | 0.6° |
| C22 | C21 | C20 | C19 | 0.4° | 0.1° |
| C22 | C21 | C20 | H23 | 179.6° | 180.0° |
| C22 | C23 | F2 | C18 | 179.1° | 179.4° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C22 | C23 | C18 | C19 | 0.7° | 0.6° |
| C22 | C23 | C18 | C17 | 179.3° | 179.7° |
| F2 | C23 | C18 | C19 | 179.8° | 180.0° |
| F2 | C23 | C18 | C17 | 1.6° | 0.3° |
| F2 | C23 | C22 | H24 | 0.7° | 0.3° |
| C21 | C20 | C19 | H23 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.9° | 0.1° |
| C21 | C20 | C19 | H22 | 179.1° | 180.0° |
| C20 | C21 | C22 | H24 | 180.0° | 180.0° |
| C23 | C18 | C19 | C20 | 1.0° | 0.4° |
| C23 | C18 | C19 | C17 | 178.6° | 179.7° |
| C23 | C18 | C17 | O5 | 14.6° | 179.7° |
| C23 | C18 | C17 | H20 | 105.9° | 59.7° |
| C23 | C18 | C17 | H21 | 135.2° | 60.3° |
| C23 | C18 | C19 | H22 | 179.0° | 179.7° |
| C18 | C23 | C22 | H24 | 179.8° | 179.7° |
| C13 | C14 | C15 | H18 | 180.0° | 179.8° |
| C14 | C13 | C12 | H17 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.2° | 0.6° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C14 | C13 | C12 | H16 | 179.7° | 180.0° |
| C13 | C14 | C15 | H19 | 179.8° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.3° |
| C14 | C15 | C10 | H19 | 180.0° | 179.4° |
| C14 | C15 | C10 | C11 | 1.1° | 0.6° |
| C14 | C15 | C10 | O3 | 179.4° | 179.7° |
| C15 | C14 | C13 | H17 | 179.8° | 179.6° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 1.2° | 0.1° |
| C13 | C12 | C11 | H15 | 178.8° | 179.9° |
| C12 | C13 | C14 | H18 | 179.7° | 179.9° |
| O4 | C16 | O5 | C4 | 177.7° | 180.0° |
| O4 | C16 | O5 | C17 | 104.7° | 0.0° |
| O4 | C16 | C4 | N1 | 3.2° | 0.0° |
| O4 | C16 | C4 | C2 | 122.6° | 120.1° |
| O4 | C16 | C4 | H5 | 120.8° | 120.0° |
| C20 | C19 | C18 | H22 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 179.7° | 180.0° |
| C19 | C18 | C17 | O5 | 166.8° | 0.0° |
| C19 | C18 | C17 | H20 | 72.7° | 120.0° |
| C19 | C18 | C17 | H21 | 46.3° | 120.0° |
| C18 | C19 | C20 | H23 | 179.1° | 180.0° |
| C18 | C17 | O5 | C16 | 167.4° | 180.0° |
| C18 | C17 | O5 | H20 | 120.5° | 120.0° |
| C18 | C17 | O5 | H21 | 120.5° | 120.0° |
| C18 | C17 | H20 | H21 | 118.4° | 120.0° |
| C17 | C18 | C19 | H22 | 0.3° | 0.0° |
| C15 | C10 | C11 | C12 | 1.6° | 0.4° |
| C15 | C10 | C11 | O3 | 178.2° | 179.7° |
| C15 | C10 | O3 | C9 | 170.8° | 0.3° |
| C15 | C10 | C11 | H15 | 178.4° | 179.8° |
| C10 | C15 | C14 | H18 | 179.8° | 179.6° |
| O5 | C16 | C4 | N1 | 174.4° | 180.0° |
| O5 | C16 | C4 | C2 | 59.8° | 60.0° |
| O5 | C16 | C4 | H5 | 56.8° | 60.0° |
| C16 | O5 | C17 | H20 | 46.9° | 60.0° |
| C16 | O5 | C17 | H21 | 72.1° | 60.0° |
| C17 | O5 | C16 | C4 | 72.9° | 180.0° |
| O5 | C17 | H20 | H21 | 118.4° | 120.0° |
| C12 | C11 | C10 | H15 | 180.0° | 179.9° |
| C12 | C11 | C10 | O3 | 179.8° | 180.0° |
| C11 | C12 | C13 | H17 | 179.7° | 179.9° |
| C16 | C4 | C2 | C1 | 39.1° | 177.7° |
| C16 | C4 | N1 | C2 | 125.8° | 120.1° |
| C16 | C4 | N1 | H5 | 117.2° | 120.0° |
| C16 | C4 | C2 | H5 | 116.7° | 120.0° |
| C16 | C4 | N1 | C5 | 139.9° | 149.9° |
| C16 | C4 | C2 | S1 | 79.6° | 57.7° |
| C16 | C4 | C2 | C3 | 166.6° | 62.2° |
| C16 | C4 | N1 | H2 | 98.0° | 30.1° |
| C11 | C10 | O3 | C9 | 7.5° | 180.0° |
| C10 | C11 | C12 | H16 | 178.8° | 180.0° |
| C11 | C10 | C15 | H19 | 178.9° | 180.0° |
| C10 | O3 | C9 | C8 | 170.5° | 180.0° |
| C10 | O3 | C9 | H13 | 70.0° | 60.0° |
| C10 | O3 | C9 | H14 | 50.9° | 59.9° |
| O3 | C10 | C11 | H15 | 0.2° | 0.1° |
| O3 | C10 | C15 | H19 | 0.6° | 0.3° |
| O3 | C9 | C8 | H13 | 119.6° | 119.9° |
| O3 | C9 | C8 | H14 | 119.6° | 120.1° |
| O3 | C9 | C8 | N2 | 17.9° | 180.0° |
| O3 | C9 | C8 | O2 | 163.8° | 0.0° |
| O3 | C9 | H13 | H14 | 121.4° | 120.0° |
| C1 | C2 | C4 | N1 | 86.7° | 57.6° |
| C1 | C2 | C4 | S1 | 118.6° | 120.0° |
| C1 | C2 | C4 | C3 | 127.5° | 120.1° |
| C1 | C2 | S1 | C3 | 118.1° | 120.1° |
| C1 | C2 | S1 | O6 | 54.1° | 176.3° |
| C1 | C2 | S1 | O7 | 171.2° | 67.2° |
| C1 | C2 | C4 | H5 | 155.8° | 62.3° |
| C2 | C1 | H6 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 119.9° | 120.0° |
| C1 | C2 | C3 | H9 | 180.0° | 180.0° |
| C1 | C2 | C3 | H10 | 60.0° | 60.1° |
| C1 | C2 | C3 | H11 | 60.0° | 60.0° |
| N1 | C4 | C2 | H5 | 117.6° | 120.0° |
| C4 | N1 | C5 | H2 | 122.1° | 180.0° |
| N1 | C4 | C2 | S1 | 154.7° | 62.3° |
| N1 | C4 | C2 | C3 | 40.8° | 177.7° |
| C4 | N1 | C5 | C6 | 167.4° | 180.0° |
| C4 | N1 | C5 | H4 | 12.6° | 0.0° |
| C2 | C4 | N1 | C5 | 94.2° | 90.0° |
| C4 | C2 | S1 | C3 | 118.2° | 120.0° |
| C4 | C2 | S1 | O6 | 177.8° | 56.3° |
| C4 | C2 | S1 | O7 | 65.1° | 52.8° |
| C4 | C2 | C1 | H6 | 180.0° | 60.1° |
| C4 | C2 | C1 | H7 | 60.0° | 180.0° |
| C4 | C2 | C1 | H8 | 60.0° | 60.0° |
| C4 | C2 | C3 | H9 | 50.4° | 60.0° |
| C4 | C2 | C3 | H10 | 170.4° | 179.9° |
| C4 | C2 | C3 | H11 | 69.6° | 60.0° |
| C2 | C4 | N1 | H2 | 27.8° | 89.9° |
| N1 | C5 | C6 | N2 | 29.8° | 0.0° |
| N1 | C5 | C6 | H4 | 180.0° | 179.9° |
| N1 | C5 | C6 | C7 | 164.2° | 180.0° |
| C5 | N1 | C4 | H5 | 22.7° | 29.9° |
| C9 | C8 | N2 | O2 | 178.2° | 180.0° |
| C9 | C8 | N2 | C6 | 177.6° | 175.3° |
| C9 | C8 | N2 | H12 | 2.4° | 4.6° |
| C8 | C9 | H13 | H14 | 121.3° | 120.0° |
| C2 | S1 | O6 | O7 | 118.1° | 113.9° |
| C2 | S1 | O6 | H1 | 118.1° | 180.0° |
| S1 | C2 | C4 | H5 | 37.1° | 177.7° |
| S1 | C2 | C1 | H6 | 61.7° | 180.0° |
| S1 | C2 | C1 | H7 | 58.3° | 60.1° |
| S1 | C2 | C1 | H8 | 178.3° | 60.0° |
| S1 | C2 | C3 | H9 | 64.5° | 60.0° |
| S1 | C2 | C3 | H10 | 55.5° | 60.0° |
| S1 | C2 | C3 | H11 | 175.5° | 180.0° |
| C3 | C2 | S1 | O6 | 64.0° | 63.7° |
| C3 | C2 | S1 | O7 | 53.1° | 172.7° |
| C3 | C2 | C4 | H5 | 76.7° | 57.7° |
| C3 | C2 | C1 | H6 | 52.4° | 59.9° |
| C3 | C2 | C1 | H7 | 172.4° | 60.0° |
| C3 | C2 | C1 | H8 | 67.7° | 180.0° |
| C2 | C3 | H9 | H10 | 120.0° | 119.9° |
| C2 | C3 | H9 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| O7 | S1 | O6 | H1 | 0.0° | 66.1° |
| C8 | N2 | C6 | H12 | 180.0° | 179.9° |
| C8 | N2 | C6 | C5 | 51.2° | 121.1° |
| C8 | N2 | C6 | C7 | 116.4° | 59.0° |
| N2 | C8 | C9 | H13 | 137.5° | 60.0° |
| N2 | C8 | C9 | H14 | 101.6° | 60.0° |
| C6 | N2 | C8 | O2 | 0.6° | 4.8° |
| N2 | C6 | C5 | C7 | 166.0° | 180.0° |
| N2 | C6 | C7 | O1 | 145.2° | 4.5° |
| N2 | C6 | C7 | H3 | 34.8° | 175.5° |
| N2 | C6 | C5 | H4 | 150.2° | 180.0° |
| O2 | C8 | N2 | H12 | 179.4° | 175.3° |
| O2 | C8 | C9 | H13 | 44.2° | 120.0° |
| O2 | C8 | C9 | H14 | 76.7° | 120.0° |
| C5 | C6 | C7 | O1 | 48.5° | 175.6° |
| C5 | C6 | C7 | H3 | 131.5° | 4.5° |
| C5 | C6 | N2 | H12 | 128.8° | 59.0° |
| C6 | C5 | N1 | H2 | 70.5° | 0.0° |
| C6 | C7 | O1 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H4 | 15.8° | 0.1° |
| C7 | C6 | N2 | H12 | 63.6° | 120.9° |
| H4 | C5 | N1 | H2 | 109.5° | 179.9° |
| H5 | C4 | N1 | H2 | 144.8° | 150.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
| H15 | C11 | C12 | H16 | 1.2° | 0.1° |
| H16 | C12 | C13 | H17 | 0.3° | 0.1° |
| H17 | C13 | C14 | H18 | 0.3° | 0.1° |
| H18 | C14 | C15 | H19 | 0.2° | 0.2° |
| H22 | C19 | C20 | H23 | 0.9° | 0.0° |
