IYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| C18 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | CL1 | sing | 1.74Å | 1.78Å | |
| C21 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N15 | sing | 1.46Å | 1.47Å | |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C13 | sing | 1.38Å | 1.47Å | |
| C13 | N14 | doub | 1.30Å | 1.25Å | |
| C13 | N12 | sing | 1.37Å | 1.48Å | |
| N12 | N11 | sing | 1.40Å | 1.43Å | |
| N11 | C10 | doub | 1.30Å | 1.48Å | |
| C10 | C9 | sing | 1.47Å | 1.55Å | |
| C25 | C9 | doub | 1.36Å | 1.27Å | Aromatic |
| C25 | N26 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| N26 | C27 | sing | 1.38Å | 1.50Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C8 | C27 | sing | 1.41Å | 1.48Å | Aromatic |
| C7 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.39Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| N15 | H22 | sing | 0.97Å | 1.00Å | |
| N26 | H23 | sing | 0.97Å | 1.00Å | |
| O6 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 119.7° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C20 | C19 | H7 | 120.2° | 120.0° |
| C19 | C20 | H8 | 119.9° | 120.0° |
| C19 | C18 | C17 | 120.2° | 120.0° |
| C19 | C18 | C24 | 120.0° | 120.0° |
| C18 | C19 | H7 | 120.2° | 120.0° |
| C20 | C21 | CL1 | 120.2° | 120.0° |
| C20 | C21 | C23 | 120.1° | 120.0° |
| C21 | C20 | H8 | 119.9° | 120.0° |
| C18 | C17 | C16 | 109.1° | 109.4° |
| C17 | C18 | C24 | 119.8° | 120.0° |
| C18 | C17 | H5 | 109.6° | 109.5° |
| C18 | C17 | H6 | 109.6° | 109.5° |
| C17 | C16 | N15 | 109.6° | 109.5° |
| C17 | C16 | H3 | 109.5° | 109.4° |
| C17 | C16 | H4 | 109.4° | 109.5° |
| C16 | C17 | H5 | 109.6° | 109.4° |
| C16 | C17 | H6 | 109.6° | 109.4° |
| C18 | C24 | C23 | 120.2° | 120.0° |
| C18 | C24 | H10 | 119.9° | 120.0° |
| CL1 | C21 | C23 | 119.7° | 120.0° |
| C21 | C23 | C24 | 119.9° | 120.0° |
| C21 | C23 | H9 | 120.1° | 120.0° |
| C16 | N15 | C13 | 110.4° | 120.0° |
| N15 | C16 | H3 | 109.4° | 109.5° |
| N15 | C16 | H4 | 109.5° | 109.5° |
| C16 | N15 | H22 | 124.8° | 120.0° |
| C24 | C23 | H9 | 120.1° | 120.0° |
| C23 | C24 | H10 | 119.9° | 120.0° |
| N15 | C13 | N14 | 118.9° | 120.0° |
| N15 | C13 | N12 | 120.2° | 120.0° |
| C13 | N15 | H22 | 124.8° | 120.0° |
| N14 | C13 | N12 | 119.3° | 120.0° |
| C13 | N14 | H21 | 112.0° | 120.0° |
| C13 | N12 | N11 | 109.4° | 120.0° |
| C13 | N12 | H20 | 125.3° | 120.0° |
| N12 | N11 | C10 | 108.9° | 120.0° |
| N11 | N12 | H20 | 125.3° | 120.0° |
| N11 | C10 | C9 | 110.7° | 120.0° |
| N11 | C10 | H1 | 124.6° | 120.0° |
| C10 | C9 | C25 | 117.4° | 126.7° |
| C10 | C9 | C8 | 117.6° | 126.7° |
| C9 | C10 | H1 | 124.6° | 120.0° |
| C9 | C25 | N26 | 100.8° | 109.7° |
| C25 | C9 | C8 | 125.0° | 106.7° |
| C9 | C25 | H11 | 129.6° | 125.2° |
| C25 | N26 | C27 | 112.9° | 110.2° |
| N26 | C25 | H11 | 129.6° | 125.1° |
| C25 | N26 | H23 | 123.6° | 124.9° |
| C9 | C8 | C7 | 141.7° | 133.9° |
| C9 | C8 | C27 | 98.3° | 106.0° |
| N26 | C27 | C8 | 103.1° | 107.4° |
| N26 | C27 | C3 | 137.5° | 133.1° |
| C27 | N26 | H23 | 123.5° | 124.9° |
| C7 | C8 | C27 | 120.0° | 120.1° |
| C8 | C7 | C5 | 119.9° | 119.6° |
| C8 | C7 | H18 | 120.0° | 120.2° |
| C8 | C27 | C3 | 119.4° | 119.5° |
| C7 | C5 | C4 | 120.2° | 120.2° |
| C7 | C5 | O6 | 120.2° | 119.9° |
| C5 | C7 | H18 | 120.1° | 120.2° |
| C27 | C3 | C4 | 120.4° | 120.0° |
| C27 | C3 | C2 | 119.2° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.6° |
| C3 | C4 | H17 | 119.9° | 119.7° |
| C3 | C2 | C1 | 108.2° | 109.5° |
| C3 | C2 | H15 | 109.8° | 109.5° |
| C3 | C2 | H16 | 109.8° | 109.5° |
| C4 | C5 | O6 | 119.6° | 119.8° |
| C5 | C4 | H17 | 119.9° | 119.8° |
| C5 | O6 | H24 | 109.5° | 114.0° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.4° | 109.5° |
| C1 | C2 | H15 | 109.8° | 109.5° |
| C1 | C2 | H16 | 109.8° | 109.5° |
| H3 | C16 | H4 | 109.4° | 109.5° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H7 | 180.0° | 179.9° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 179.9° | 179.9° |
| C20 | C19 | C18 | C24 | 0.2° | 0.3° |
| C19 | C20 | C21 | CL1 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | C24 | 179.7° | 179.8° |
| C19 | C18 | C17 | C16 | 158.8° | 89.8° |
| C19 | C18 | C24 | C23 | 0.0° | 0.5° |
| C19 | C18 | C17 | H5 | 81.3° | 150.3° |
| C19 | C18 | C17 | H6 | 38.8° | 30.2° |
| C18 | C19 | C20 | H8 | 179.9° | 180.0° |
| C19 | C18 | C24 | H10 | 180.0° | 179.7° |
| C20 | C21 | CL1 | C23 | 179.8° | 180.0° |
| C20 | C21 | C23 | C24 | 0.3° | 0.3° |
| C21 | C20 | C19 | H7 | 179.8° | 180.0° |
| C20 | C21 | C23 | H9 | 179.7° | 180.0° |
| C18 | C17 | C16 | H5 | 120.0° | 120.0° |
| C18 | C17 | C16 | H6 | 119.9° | 120.0° |
| C18 | C17 | C16 | N15 | 89.9° | 180.0° |
| C17 | C18 | C24 | C23 | 179.7° | 179.7° |
| C18 | C17 | C16 | H3 | 150.0° | 60.0° |
| C18 | C17 | C16 | H4 | 30.1° | 60.0° |
| C18 | C17 | H5 | H6 | 120.2° | 120.1° |
| C17 | C18 | C19 | H7 | 0.1° | 0.0° |
| C17 | C18 | C24 | H10 | 0.3° | 0.1° |
| C16 | C17 | C18 | C24 | 20.9° | 90.0° |
| C17 | C16 | N15 | H3 | 120.0° | 120.0° |
| C17 | C16 | N15 | H4 | 120.0° | 120.0° |
| C17 | C16 | N15 | C13 | 151.3° | 180.0° |
| C17 | C16 | H3 | H4 | 119.9° | 120.0° |
| C16 | C17 | H5 | H6 | 120.2° | 120.0° |
| C17 | C16 | N15 | H22 | 28.7° | 0.0° |
| C18 | C24 | C23 | C21 | 0.3° | 0.5° |
| C18 | C24 | C23 | H10 | 180.0° | 179.8° |
| C24 | C18 | C17 | H5 | 99.0° | 29.9° |
| C24 | C18 | C17 | H6 | 140.9° | 150.0° |
| C24 | C18 | C19 | H7 | 179.8° | 179.8° |
| C18 | C24 | C23 | H9 | 179.8° | 179.7° |
| CL1 | C21 | C23 | C24 | 179.9° | 179.7° |
| CL1 | C21 | C20 | H8 | 0.0° | 0.0° |
| CL1 | C21 | C23 | H9 | 0.1° | 0.0° |
| C21 | C23 | C24 | H9 | 180.0° | 179.8° |
| C23 | C21 | C20 | H8 | 179.9° | 180.0° |
| C21 | C23 | C24 | H10 | 179.8° | 179.7° |
| C16 | N15 | C13 | H22 | 180.0° | 180.0° |
| C16 | N15 | C13 | N14 | 101.4° | 0.0° |
| C16 | N15 | C13 | N12 | 93.6° | 180.0° |
| N15 | C16 | H3 | H4 | 120.0° | 120.0° |
| N15 | C16 | C17 | H5 | 30.0° | 60.0° |
| N15 | C16 | C17 | H6 | 150.1° | 60.0° |
| N15 | C13 | N14 | N12 | 165.1° | 179.9° |
| N15 | C13 | N12 | N11 | 173.5° | 180.0° |
| C13 | N15 | C16 | H3 | 88.7° | 60.0° |
| C13 | N15 | C16 | H4 | 31.2° | 60.0° |
| N15 | C13 | N12 | H20 | 6.6° | 0.0° |
| N15 | C13 | N14 | H21 | 165.1° | 180.0° |
| N14 | C13 | N12 | N11 | 21.6° | 0.0° |
| N14 | C13 | N12 | H20 | 158.4° | 180.0° |
| N14 | C13 | N15 | H22 | 78.5° | 180.0° |
| C13 | N12 | N11 | H20 | 180.0° | 180.0° |
| C13 | N12 | N11 | C10 | 90.9° | 179.9° |
| N12 | C13 | N14 | H21 | 0.0° | 0.1° |
| N12 | C13 | N15 | H22 | 86.4° | 0.0° |
| N12 | N11 | C10 | C9 | 134.8° | 180.0° |
| N12 | N11 | C10 | H1 | 45.2° | 0.2° |
| N11 | C10 | C9 | H1 | 180.0° | 179.8° |
| N11 | C10 | C9 | C25 | 39.5° | 179.7° |
| N11 | C10 | C9 | C8 | 140.8° | 0.2° |
| C10 | N11 | N12 | H20 | 89.1° | 0.1° |
| C10 | C9 | C25 | C8 | 179.7° | 180.0° |
| C10 | C9 | C25 | N26 | 179.9° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | C27 | 179.9° | 179.9° |
| C10 | C9 | C25 | H11 | 0.1° | 0.3° |
| C9 | C25 | N26 | H11 | 180.0° | 179.7° |
| C9 | C25 | N26 | C27 | 0.1° | 0.0° |
| C25 | C9 | C8 | C7 | 179.8° | 180.0° |
| C25 | C9 | C8 | C27 | 0.3° | 0.0° |
| C25 | C9 | C10 | H1 | 140.5° | 0.1° |
| C9 | C25 | N26 | H23 | 179.9° | 180.0° |
| N26 | C25 | C9 | C8 | 0.2° | 0.0° |
| C25 | N26 | C27 | H23 | 180.0° | 180.0° |
| C25 | N26 | C27 | C8 | 0.2° | 0.0° |
| C25 | N26 | C27 | C3 | 179.7° | 180.0° |
| C9 | C8 | C27 | N26 | 0.3° | 0.0° |
| C9 | C8 | C7 | C27 | 179.8° | 180.0° |
| C9 | C8 | C7 | C5 | 179.8° | 180.0° |
| C9 | C8 | C27 | C3 | 179.9° | 180.0° |
| C8 | C9 | C10 | H1 | 39.2° | 179.9° |
| C8 | C9 | C25 | H11 | 179.8° | 179.7° |
| C9 | C8 | C7 | H18 | 0.2° | 0.0° |
| N26 | C27 | C8 | C7 | 179.8° | 180.0° |
| N26 | C27 | C8 | C3 | 179.6° | 180.0° |
| N26 | C27 | C3 | C4 | 179.6° | 180.0° |
| N26 | C27 | C3 | C2 | 0.7° | 0.0° |
| C27 | N26 | C25 | H11 | 180.0° | 179.7° |
| C8 | C7 | C5 | H18 | 180.0° | 180.0° |
| C7 | C8 | C27 | C3 | 0.2° | 0.0° |
| C8 | C7 | C5 | C4 | 0.2° | 0.1° |
| C8 | C7 | C5 | O6 | 179.7° | 180.0° |
| C27 | C8 | C7 | C5 | 0.0° | 0.0° |
| C8 | C27 | C3 | C4 | 0.2° | 0.0° |
| C8 | C27 | C3 | C2 | 179.9° | 180.0° |
| C27 | C8 | C7 | H18 | 180.0° | 180.0° |
| C8 | C27 | N26 | H23 | 179.8° | 180.0° |
| C7 | C5 | C4 | C3 | 0.2° | 0.1° |
| C7 | C5 | C4 | O6 | 179.9° | 180.0° |
| C7 | C5 | C4 | H17 | 179.8° | 180.0° |
| C7 | C5 | O6 | H24 | 180.0° | 90.0° |
| C27 | C3 | C4 | C2 | 179.7° | 180.0° |
| C27 | C3 | C4 | C5 | 0.0° | 0.1° |
| C27 | C3 | C2 | C1 | 54.5° | 85.0° |
| C27 | C3 | C2 | H15 | 174.3° | 35.0° |
| C27 | C3 | C2 | H16 | 65.3° | 155.0° |
| C27 | C3 | C4 | H17 | 180.0° | 180.0° |
| C3 | C27 | N26 | H23 | 0.3° | 0.0° |
| C3 | C4 | C5 | H17 | 180.0° | 179.9° |
| C3 | C4 | C5 | O6 | 179.7° | 180.0° |
| C4 | C3 | C2 | C1 | 125.2° | 95.0° |
| C4 | C3 | C2 | H15 | 5.4° | 145.0° |
| C4 | C3 | C2 | H16 | 115.0° | 25.0° |
| C2 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | C2 | C1 | H15 | 119.8° | 120.1° |
| C3 | C2 | C1 | H16 | 119.8° | 120.0° |
| C3 | C2 | C1 | H12 | 180.0° | 60.0° |
| C3 | C2 | C1 | H13 | 60.0° | 60.0° |
| C3 | C2 | C1 | H14 | 60.0° | 179.9° |
| C3 | C2 | H15 | H16 | 120.6° | 120.0° |
| C2 | C3 | C4 | H17 | 0.3° | 0.0° |
| C4 | C5 | C7 | H18 | 179.8° | 180.0° |
| C4 | C5 | O6 | H24 | 0.1° | 90.0° |
| O6 | C5 | C4 | H17 | 0.3° | 0.0° |
| O6 | C5 | C7 | H18 | 0.3° | 0.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.6° | 120.0° |
| H3 | C16 | C17 | H5 | 90.0° | 60.0° |
| H3 | C16 | C17 | H6 | 30.1° | 180.0° |
| H3 | C16 | N15 | H22 | 91.3° | 120.0° |
| H4 | C16 | C17 | H5 | 150.1° | 180.0° |
| H4 | C16 | C17 | H6 | 89.8° | 60.0° |
| H4 | C16 | N15 | H22 | 148.7° | 120.0° |
| H7 | C19 | C20 | H8 | 0.1° | 0.1° |
| H9 | C23 | C24 | H10 | 0.2° | 0.1° |
| H11 | C25 | N26 | H23 | 0.0° | 0.2° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H12 | C1 | C2 | H15 | 60.2° | 60.0° |
| H12 | C1 | C2 | H16 | 60.2° | 180.0° |
| H13 | C1 | C2 | H15 | 179.8° | 180.0° |
| H13 | C1 | C2 | H16 | 59.8° | 60.0° |
| H14 | C1 | C2 | H15 | 59.8° | 60.0° |
| H14 | C1 | C2 | H16 | 179.8° | 59.9° |
