IFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.37Å | Aromatic |
| C3 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.46Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.50Å | |
| C9 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C25 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C18 | sing | 1.48Å | 1.45Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.42Å | Aromatic |
| C18 | N22 | sing | 1.35Å | 1.40Å | Aromatic |
| C19 | N20 | sing | 1.37Å | 1.39Å | Aromatic |
| N20 | C21 | sing | 1.35Å | 1.42Å | Aromatic |
| N20 | C24 | sing | 1.47Å | 1.42Å | |
| C21 | N22 | doub | 1.30Å | 1.36Å | Aromatic |
| C21 | C23 | sing | 1.51Å | 1.50Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 121.0° | 121.0° |
| C1 | C2 | C3 | 120.8° | 121.0° |
| C2 | C1 | H16 | 119.5° | 119.5° |
| C1 | C2 | H17 | 119.6° | 119.5° |
| C1 | C4 | C5 | 120.0° | 119.7° |
| C4 | C1 | H16 | 119.5° | 119.5° |
| C1 | C4 | H19 | 120.0° | 120.1° |
| C2 | C3 | C6 | 120.0° | 119.7° |
| C3 | C2 | H17 | 119.6° | 119.5° |
| C2 | C3 | H18 | 120.0° | 120.1° |
| C3 | C6 | C5 | 119.5° | 119.3° |
| C3 | C6 | N7 | 120.1° | 121.1° |
| C6 | C3 | H18 | 120.0° | 120.2° |
| C4 | C5 | C6 | 118.7° | 119.3° |
| C4 | C5 | N10 | 120.8° | 121.1° |
| C5 | C4 | H19 | 120.0° | 120.2° |
| C6 | C5 | N10 | 120.5° | 119.5° |
| C5 | C6 | N7 | 120.3° | 119.6° |
| C5 | N10 | C9 | 118.2° | 119.7° |
| C6 | N7 | C8 | 118.3° | 119.7° |
| N7 | C8 | C9 | 121.8° | 120.7° |
| N7 | C8 | C11 | 119.8° | 119.6° |
| C9 | C8 | C11 | 118.5° | 119.6° |
| C8 | C9 | N10 | 120.9° | 120.7° |
| C8 | C9 | C25 | 119.3° | 119.7° |
| C8 | C11 | H1 | 109.5° | 109.5° |
| C8 | C11 | H2 | 109.5° | 109.5° |
| C8 | C11 | H3 | 109.5° | 109.4° |
| N10 | C9 | C25 | 119.8° | 119.6° |
| C9 | C25 | C23 | 110.9° | 109.5° |
| C9 | C25 | H14 | 109.1° | 109.4° |
| C9 | C25 | H15 | 109.1° | 109.5° |
| C13 | C12 | C17 | 118.3° | 119.8° |
| C13 | C12 | C18 | 121.2° | 120.1° |
| C12 | C13 | C14 | 120.7° | 119.9° |
| C12 | C13 | H4 | 119.7° | 120.1° |
| C17 | C12 | C18 | 120.5° | 120.1° |
| C12 | C17 | C16 | 120.8° | 119.9° |
| C12 | C17 | H7 | 119.6° | 120.0° |
| C12 | C18 | C19 | 127.5° | 126.1° |
| C12 | C18 | N22 | 123.4° | 126.2° |
| C13 | C14 | C15 | 120.7° | 120.1° |
| C14 | C13 | H4 | 119.6° | 120.1° |
| C13 | C14 | H20 | 119.7° | 119.9° |
| C14 | C15 | C16 | 118.7° | 120.3° |
| C14 | C15 | H5 | 120.6° | 119.8° |
| C15 | C14 | H20 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.1° |
| C16 | C15 | H5 | 120.6° | 119.9° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C17 | C16 | H6 | 119.6° | 119.9° |
| C16 | C17 | H7 | 119.6° | 120.1° |
| C19 | C18 | N22 | 109.1° | 107.7° |
| C18 | C19 | N20 | 106.6° | 106.7° |
| C18 | C19 | H8 | 126.7° | 126.6° |
| C18 | N22 | C21 | 107.0° | 109.2° |
| C19 | N20 | C21 | 107.0° | 107.4° |
| C19 | N20 | C24 | 126.4° | 126.3° |
| N20 | C19 | H8 | 126.7° | 126.7° |
| C21 | N20 | C24 | 126.5° | 126.3° |
| N20 | C21 | N22 | 110.2° | 109.0° |
| N20 | C21 | C23 | 124.6° | 125.4° |
| N20 | C24 | H11 | 109.5° | 109.4° |
| N20 | C24 | H12 | 109.4° | 109.5° |
| N20 | C24 | H13 | 109.5° | 109.4° |
| N22 | C21 | C23 | 125.2° | 125.5° |
| C21 | C23 | C25 | 111.8° | 109.4° |
| C21 | C23 | H9 | 108.9° | 109.5° |
| C21 | C23 | H10 | 108.9° | 109.5° |
| C25 | C23 | H9 | 108.9° | 109.4° |
| C25 | C23 | H10 | 108.9° | 109.5° |
| C23 | C25 | H14 | 109.1° | 109.5° |
| C23 | C25 | H15 | 109.1° | 109.5° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H11 | C24 | H12 | 109.5° | 109.5° |
| H11 | C24 | H13 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.4° | 109.5° |
| H14 | C25 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H16 | 180.0° | 179.8° |
| C1 | C2 | C3 | H17 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 1.0° | 0.0° |
| C2 | C1 | C4 | C5 | 1.6° | 0.0° |
| C1 | C2 | C3 | H18 | 179.0° | 180.0° |
| C2 | C1 | C4 | H19 | 178.5° | 180.0° |
| C4 | C1 | C2 | C3 | 1.4° | 0.0° |
| C1 | C4 | C5 | H19 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 1.4° | 0.0° |
| C1 | C4 | C5 | N10 | 179.8° | 180.0° |
| C4 | C1 | C2 | H17 | 178.6° | 180.0° |
| C2 | C3 | C6 | H18 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.8° | 0.0° |
| C2 | C3 | C6 | N7 | 179.6° | 179.9° |
| C3 | C2 | C1 | H16 | 178.6° | 179.8° |
| C3 | C6 | C5 | C4 | 1.0° | 0.0° |
| C3 | C6 | C5 | N7 | 179.6° | 179.9° |
| C3 | C6 | C5 | N10 | 179.5° | 180.0° |
| C3 | C6 | N7 | C8 | 179.3° | 180.0° |
| C6 | C3 | C2 | H17 | 179.0° | 180.0° |
| C4 | C5 | C6 | N10 | 178.5° | 180.0° |
| C4 | C5 | C6 | N7 | 179.4° | 179.9° |
| C4 | C5 | N10 | C9 | 179.9° | 180.0° |
| C5 | C4 | C1 | H16 | 178.5° | 179.8° |
| C5 | C6 | N7 | C8 | 0.3° | 0.0° |
| C6 | C5 | N10 | C9 | 1.4° | 0.1° |
| C5 | C6 | C3 | H18 | 179.2° | 180.0° |
| C6 | C5 | C4 | H19 | 178.7° | 180.0° |
| N10 | C5 | C6 | N7 | 0.9° | 0.1° |
| C5 | N10 | C9 | C8 | 0.8° | 0.0° |
| C5 | N10 | C9 | C25 | 179.3° | 180.0° |
| N10 | C5 | C4 | H19 | 0.2° | 0.0° |
| C6 | N7 | C8 | C9 | 1.0° | 0.0° |
| C6 | N7 | C8 | C11 | 180.0° | 180.0° |
| N7 | C6 | C3 | H18 | 0.4° | 0.1° |
| N7 | C8 | C9 | C11 | 179.0° | 180.0° |
| N7 | C8 | C9 | N10 | 0.5° | 0.0° |
| N7 | C8 | C9 | C25 | 179.5° | 180.0° |
| N7 | C8 | C11 | H1 | 0.0° | 90.0° |
| N7 | C8 | C11 | H2 | 120.0° | 150.0° |
| N7 | C8 | C11 | H3 | 120.0° | 30.0° |
| C8 | C9 | N10 | C25 | 180.0° | 180.0° |
| C8 | C9 | C25 | C23 | 96.6° | 90.0° |
| C9 | C8 | C11 | H1 | 179.0° | 90.0° |
| C9 | C8 | C11 | H2 | 61.0° | 30.1° |
| C9 | C8 | C11 | H3 | 59.0° | 150.0° |
| C8 | C9 | C25 | H14 | 143.2° | 30.0° |
| C8 | C9 | C25 | H15 | 23.6° | 150.0° |
| C11 | C8 | C9 | N10 | 179.5° | 180.0° |
| C11 | C8 | C9 | C25 | 0.5° | 0.0° |
| C8 | C11 | H1 | H2 | 120.0° | 120.0° |
| C8 | C11 | H1 | H3 | 120.0° | 120.0° |
| C8 | C11 | H2 | H3 | 120.0° | 119.9° |
| N10 | C9 | C25 | C23 | 83.4° | 90.0° |
| N10 | C9 | C25 | H14 | 36.8° | 150.0° |
| N10 | C9 | C25 | H15 | 156.3° | 30.0° |
| C9 | C25 | C23 | C21 | 175.1° | 180.0° |
| C9 | C25 | C23 | H14 | 120.2° | 120.0° |
| C9 | C25 | C23 | H15 | 120.2° | 120.0° |
| C9 | C25 | C23 | H9 | 64.6° | 60.0° |
| C9 | C25 | C23 | H10 | 54.7° | 60.0° |
| C9 | C25 | H14 | H15 | 119.3° | 120.0° |
| C13 | C12 | C17 | C18 | 179.3° | 180.0° |
| C12 | C13 | C14 | H4 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C13 | C12 | C17 | C16 | 0.6° | 0.5° |
| C13 | C12 | C18 | C19 | 177.8° | 180.0° |
| C13 | C12 | C18 | N22 | 0.9° | 0.3° |
| C13 | C12 | C17 | H7 | 179.4° | 179.8° |
| C12 | C13 | C14 | H20 | 179.7° | 179.8° |
| C17 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C17 | C16 | C15 | 0.8° | 0.8° |
| C12 | C17 | C16 | H7 | 180.0° | 179.3° |
| C17 | C12 | C18 | C19 | 1.5° | 0.1° |
| C17 | C12 | C18 | N22 | 178.4° | 179.7° |
| C17 | C12 | C13 | H4 | 179.6° | 179.7° |
| C12 | C17 | C16 | H6 | 179.2° | 179.3° |
| C18 | C12 | C13 | C14 | 179.7° | 180.0° |
| C18 | C12 | C17 | C16 | 179.9° | 179.4° |
| C12 | C18 | C19 | N22 | 177.3° | 179.7° |
| C12 | C18 | C19 | N20 | 178.1° | 179.7° |
| C12 | C18 | N22 | C21 | 178.7° | 179.7° |
| C18 | C12 | C13 | H4 | 0.3° | 0.3° |
| C18 | C12 | C17 | H7 | 0.1° | 0.2° |
| C12 | C18 | C19 | H8 | 1.9° | 0.3° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H5 | 179.5° | 179.5° |
| C14 | C15 | C16 | H5 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 0.7° | 0.5° |
| C15 | C14 | C13 | H4 | 179.7° | 180.0° |
| C14 | C15 | C16 | H6 | 179.3° | 179.5° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 179.2° | 179.9° |
| C16 | C15 | C14 | H20 | 179.6° | 179.9° |
| C17 | C16 | C15 | H5 | 179.3° | 180.0° |
| C18 | C19 | N20 | H8 | 180.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.0° | 0.0° |
| C18 | C19 | N20 | C24 | 178.0° | 180.0° |
| C19 | C18 | N22 | C21 | 1.2° | 0.0° |
| N22 | C18 | C19 | N20 | 0.7° | 0.0° |
| C18 | N22 | C21 | N20 | 1.3° | 0.0° |
| C18 | N22 | C21 | C23 | 180.0° | 179.9° |
| N22 | C18 | C19 | H8 | 179.2° | 180.0° |
| C19 | N20 | C21 | C24 | 178.1° | 180.0° |
| C19 | N20 | C21 | N22 | 0.8° | 0.0° |
| C19 | N20 | C21 | C23 | 179.6° | 179.9° |
| C19 | N20 | C24 | H11 | 180.0° | 90.0° |
| C19 | N20 | C24 | H12 | 60.0° | 150.0° |
| C19 | N20 | C24 | H13 | 60.0° | 30.0° |
| N20 | C21 | N22 | C23 | 178.8° | 179.9° |
| N20 | C21 | C23 | C25 | 119.5° | 90.1° |
| C21 | N20 | C19 | H8 | 180.0° | 180.0° |
| N20 | C21 | C23 | H9 | 120.2° | 29.9° |
| N20 | C21 | C23 | H10 | 0.9° | 149.9° |
| C21 | N20 | C24 | H11 | 2.3° | 90.0° |
| C21 | N20 | C24 | H12 | 122.3° | 30.0° |
| C21 | N20 | C24 | H13 | 117.7° | 150.0° |
| C24 | N20 | C21 | N22 | 177.2° | 180.0° |
| C24 | N20 | C21 | C23 | 1.5° | 0.1° |
| C24 | N20 | C19 | H8 | 2.0° | 0.0° |
| N20 | C24 | H11 | H12 | 120.0° | 120.0° |
| N20 | C24 | H11 | H13 | 120.0° | 120.0° |
| N20 | C24 | H12 | H13 | 120.0° | 120.0° |
| N22 | C21 | C23 | C25 | 59.1° | 90.0° |
| N22 | C21 | C23 | H9 | 61.3° | 150.0° |
| N22 | C21 | C23 | H10 | 179.5° | 30.0° |
| C21 | C23 | C25 | H9 | 120.3° | 120.0° |
| C21 | C23 | C25 | H10 | 120.4° | 120.0° |
| C21 | C23 | H9 | H10 | 118.9° | 120.1° |
| C21 | C23 | C25 | H14 | 64.7° | 60.0° |
| C21 | C23 | C25 | H15 | 54.9° | 60.0° |
| C25 | C23 | H9 | H10 | 118.9° | 120.0° |
| C23 | C25 | H14 | H15 | 119.4° | 120.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.0° |
| H4 | C13 | C14 | H20 | 0.3° | 0.0° |
| H5 | C15 | C16 | H6 | 0.8° | 0.0° |
| H5 | C15 | C14 | H20 | 0.5° | 0.5° |
| H6 | C16 | C17 | H7 | 0.8° | 0.0° |
| H9 | C23 | C25 | H14 | 55.6° | 180.0° |
| H9 | C23 | C25 | H15 | 175.2° | 60.0° |
| H10 | C23 | C25 | H14 | 174.9° | 60.0° |
| H10 | C23 | C25 | H15 | 65.5° | 180.0° |
| H11 | C24 | H12 | H13 | 120.0° | 120.1° |
| H16 | C1 | C2 | H17 | 1.4° | 0.2° |
| H16 | C1 | C4 | H19 | 1.5° | 0.2° |
| H17 | C2 | C3 | H18 | 1.0° | 0.0° |
