IBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C5 | N10 | sing | 1.34Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.43Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C24 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.48Å | 1.44Å | |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | N21 | sing | 1.35Å | 1.40Å | Aromatic |
| C18 | N19 | sing | 1.37Å | 1.38Å | Aromatic |
| N19 | C20 | sing | 1.35Å | 1.43Å | Aromatic |
| N19 | C23 | sing | 1.46Å | 1.42Å | |
| C20 | N21 | doub | 1.30Å | 1.36Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.49Å | |
| C22 | C24 | sing | 1.53Å | 1.56Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.3° | 121.0° |
| C1 | C2 | C3 | 120.4° | 120.9° |
| C2 | C1 | H12 | 119.8° | 119.4° |
| C1 | C2 | H13 | 119.8° | 119.6° |
| C1 | C4 | C5 | 120.7° | 119.8° |
| C4 | C1 | H12 | 119.8° | 119.5° |
| C1 | C4 | H15 | 119.7° | 120.1° |
| C2 | C3 | C6 | 120.6° | 119.6° |
| C3 | C2 | H13 | 119.8° | 119.5° |
| C2 | C3 | H14 | 119.7° | 120.2° |
| C3 | C6 | C5 | 119.9° | 119.6° |
| C3 | C6 | C7 | 123.3° | 121.4° |
| C6 | C3 | H14 | 119.7° | 120.2° |
| C4 | C5 | C6 | 118.0° | 119.1° |
| C4 | C5 | N10 | 119.8° | 121.1° |
| C5 | C4 | H15 | 119.6° | 120.1° |
| C6 | C5 | N10 | 122.2° | 119.8° |
| C5 | C6 | C7 | 116.9° | 119.0° |
| C5 | N10 | C9 | 119.8° | 121.3° |
| C6 | C7 | C8 | 119.6° | 118.2° |
| C6 | C7 | H16 | 120.2° | 120.9° |
| C7 | C8 | C9 | 120.0° | 119.9° |
| C8 | C7 | H16 | 120.2° | 120.9° |
| C7 | C8 | H17 | 120.0° | 120.0° |
| C8 | C9 | N10 | 121.5° | 121.8° |
| C8 | C9 | C24 | 117.8° | 119.1° |
| C9 | C8 | H17 | 120.0° | 120.1° |
| N10 | C9 | C24 | 120.7° | 119.1° |
| C9 | C24 | C22 | 109.4° | 109.5° |
| C9 | C24 | H10 | 109.5° | 109.5° |
| C9 | C24 | H11 | 109.5° | 109.5° |
| C12 | C11 | C16 | 119.1° | 119.8° |
| C12 | C11 | C17 | 120.0° | 120.1° |
| C11 | C12 | C13 | 121.0° | 119.9° |
| C11 | C12 | H18 | 119.5° | 120.0° |
| C16 | C11 | C17 | 120.9° | 120.1° |
| C11 | C16 | C15 | 119.2° | 119.8° |
| C11 | C16 | H3 | 120.4° | 120.0° |
| C11 | C17 | C18 | 127.2° | 126.1° |
| C11 | C17 | N21 | 122.3° | 126.2° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C13 | C12 | H18 | 119.5° | 120.1° |
| C13 | C14 | C15 | 118.6° | 120.2° |
| C14 | C13 | H1 | 120.0° | 119.9° |
| C13 | C14 | H19 | 120.7° | 119.9° |
| C14 | C15 | C16 | 122.2° | 120.2° |
| C14 | C15 | H2 | 118.9° | 119.9° |
| C15 | C14 | H19 | 120.7° | 119.9° |
| C16 | C15 | H2 | 118.9° | 119.9° |
| C15 | C16 | H3 | 120.4° | 120.1° |
| C18 | C17 | N21 | 110.2° | 107.7° |
| C17 | C18 | N19 | 106.8° | 106.7° |
| C17 | C18 | H4 | 126.6° | 126.7° |
| C17 | N21 | C20 | 106.1° | 109.2° |
| C18 | N19 | C20 | 106.7° | 107.4° |
| C18 | N19 | C23 | 124.8° | 126.3° |
| N19 | C18 | H4 | 126.6° | 126.6° |
| C20 | N19 | C23 | 128.5° | 126.3° |
| N19 | C20 | N21 | 110.0° | 109.0° |
| N19 | C20 | C22 | 127.0° | 125.5° |
| N19 | C23 | H7 | 109.5° | 109.5° |
| N19 | C23 | H8 | 109.5° | 109.5° |
| N19 | C23 | H9 | 109.5° | 109.5° |
| N21 | C20 | C22 | 122.9° | 125.5° |
| C20 | C22 | C24 | 112.1° | 109.5° |
| C20 | C22 | H5 | 108.8° | 109.5° |
| C20 | C22 | H6 | 108.8° | 109.4° |
| C24 | C22 | H5 | 108.8° | 109.5° |
| C24 | C22 | H6 | 108.8° | 109.4° |
| C22 | C24 | H10 | 109.5° | 109.5° |
| C22 | C24 | H11 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.4° |
| H7 | C23 | H9 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H12 | 180.0° | 179.7° |
| C1 | C2 | C3 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.4° | 0.0° |
| C2 | C1 | C4 | C5 | 1.0° | 0.0° |
| C1 | C2 | C3 | H14 | 179.5° | 179.9° |
| C2 | C1 | C4 | H15 | 178.9° | 180.0° |
| C4 | C1 | C2 | C3 | 1.3° | 0.0° |
| C1 | C4 | C5 | H15 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.0° | 0.0° |
| C1 | C4 | C5 | N10 | 180.0° | 179.9° |
| C4 | C1 | C2 | H13 | 178.7° | 180.0° |
| C2 | C3 | C6 | H14 | 180.0° | 180.0° |
| C2 | C3 | C6 | C5 | 0.7° | 0.0° |
| C2 | C3 | C6 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H12 | 178.7° | 179.7° |
| C3 | C6 | C5 | C4 | 0.9° | 0.0° |
| C3 | C6 | C5 | C7 | 179.0° | 180.0° |
| C3 | C6 | C5 | N10 | 179.2° | 179.9° |
| C3 | C6 | C7 | C8 | 178.7° | 180.0° |
| C6 | C3 | C2 | H13 | 179.6° | 180.0° |
| C3 | C6 | C7 | H16 | 1.3° | 0.0° |
| C4 | C5 | C6 | N10 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | N10 | C9 | 179.7° | 180.0° |
| C5 | C4 | C1 | H12 | 178.9° | 179.7° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | N10 | C9 | 0.3° | 0.0° |
| C5 | C6 | C3 | H14 | 179.3° | 179.9° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C5 | C6 | C7 | H16 | 179.8° | 180.0° |
| N10 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | N10 | C9 | C8 | 1.1° | 0.0° |
| C5 | N10 | C9 | C24 | 178.5° | 180.0° |
| N10 | C5 | C4 | H15 | 0.0° | 0.1° |
| C6 | C7 | C8 | H16 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | C6 | C3 | H14 | 0.4° | 0.0° |
| C6 | C7 | C8 | H17 | 178.9° | 179.9° |
| C7 | C8 | C9 | H17 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 1.6° | 0.0° |
| C7 | C8 | C9 | C24 | 179.0° | 180.0° |
| C8 | C9 | N10 | C24 | 177.3° | 179.9° |
| C8 | C9 | C24 | C22 | 92.5° | 125.0° |
| C8 | C9 | C24 | H10 | 147.5° | 5.0° |
| C8 | C9 | C24 | H11 | 27.4° | 115.0° |
| C9 | C8 | C7 | H16 | 178.9° | 180.0° |
| N10 | C9 | C24 | C22 | 84.9° | 55.1° |
| N10 | C9 | C24 | H10 | 35.1° | 175.1° |
| N10 | C9 | C24 | H11 | 155.1° | 64.9° |
| N10 | C9 | C8 | H17 | 178.4° | 179.9° |
| C9 | C24 | C22 | C20 | 168.4° | 180.0° |
| C9 | C24 | C22 | H10 | 120.0° | 120.0° |
| C9 | C24 | C22 | H11 | 120.0° | 120.0° |
| C9 | C24 | C22 | H5 | 71.2° | 60.0° |
| C9 | C24 | C22 | H6 | 48.0° | 60.0° |
| C9 | C24 | H10 | H11 | 120.1° | 120.0° |
| C24 | C9 | C8 | H17 | 1.0° | 0.0° |
| C12 | C11 | C16 | C17 | 176.5° | 179.7° |
| C11 | C12 | C13 | H18 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.9° | 0.0° |
| C12 | C11 | C16 | C15 | 2.1° | 0.0° |
| C12 | C11 | C17 | C18 | 164.2° | 180.0° |
| C12 | C11 | C17 | N21 | 9.4° | 0.3° |
| C11 | C12 | C13 | H1 | 178.1° | 179.9° |
| C12 | C11 | C16 | H3 | 177.9° | 180.0° |
| C16 | C11 | C12 | C13 | 2.5° | 0.0° |
| C11 | C16 | C15 | C14 | 1.2° | 0.0° |
| C11 | C16 | C15 | H3 | 180.0° | 180.0° |
| C16 | C11 | C17 | C18 | 12.2° | 0.3° |
| C16 | C11 | C17 | N21 | 174.1° | 179.4° |
| C11 | C16 | C15 | H2 | 178.8° | 179.9° |
| C16 | C11 | C12 | H18 | 177.5° | 180.0° |
| C17 | C11 | C12 | C13 | 179.0° | 179.7° |
| C17 | C11 | C16 | C15 | 178.6° | 179.7° |
| C11 | C17 | C18 | N21 | 174.3° | 179.8° |
| C11 | C17 | C18 | N19 | 177.3° | 180.0° |
| C11 | C17 | N21 | C20 | 176.7° | 179.9° |
| C17 | C11 | C16 | H3 | 1.4° | 0.3° |
| C11 | C17 | C18 | H4 | 2.7° | 0.0° |
| C17 | C11 | C12 | H18 | 1.0° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H19 | 179.1° | 179.9° |
| C13 | C14 | C15 | H19 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H2 | 179.4° | 179.9° |
| C14 | C13 | C12 | H18 | 178.1° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 179.1° | 179.9° |
| C14 | C15 | C16 | H3 | 178.8° | 179.9° |
| C16 | C15 | C14 | H19 | 179.4° | 180.0° |
| C17 | C18 | N19 | H4 | 180.0° | 179.9° |
| C17 | C18 | N19 | C20 | 2.7° | 0.0° |
| C17 | C18 | N19 | C23 | 176.9° | 180.0° |
| C18 | C17 | N21 | C20 | 2.1° | 0.4° |
| N21 | C17 | C18 | N19 | 3.0° | 0.2° |
| C17 | N21 | C20 | N19 | 0.4° | 0.4° |
| C17 | N21 | C20 | C22 | 179.1° | 179.9° |
| N21 | C17 | C18 | H4 | 177.0° | 179.7° |
| C18 | N19 | C20 | C23 | 179.5° | 180.0° |
| C18 | N19 | C20 | N21 | 1.5° | 0.2° |
| C18 | N19 | C20 | C22 | 177.2° | 179.9° |
| C18 | N19 | C23 | H7 | 180.0° | 90.1° |
| C18 | N19 | C23 | H8 | 60.0° | 150.0° |
| C18 | N19 | C23 | H9 | 60.0° | 30.0° |
| N19 | C20 | N21 | C22 | 178.7° | 179.7° |
| N19 | C20 | C22 | C24 | 120.0° | 90.4° |
| C20 | N19 | C18 | H4 | 177.3° | 179.9° |
| N19 | C20 | C22 | H5 | 119.7° | 29.6° |
| N19 | C20 | C22 | H6 | 0.4° | 149.6° |
| C20 | N19 | C23 | H7 | 0.6° | 89.9° |
| C20 | N19 | C23 | H8 | 119.4° | 30.0° |
| C20 | N19 | C23 | H9 | 120.6° | 150.0° |
| C23 | N19 | C20 | N21 | 178.1° | 179.8° |
| C23 | N19 | C20 | C22 | 3.3° | 0.1° |
| C23 | N19 | C18 | H4 | 3.1° | 0.0° |
| N19 | C23 | H7 | H8 | 120.0° | 120.0° |
| N19 | C23 | H7 | H9 | 120.0° | 120.1° |
| N19 | C23 | H8 | H9 | 120.0° | 120.0° |
| N21 | C20 | C22 | C24 | 58.5° | 89.9° |
| N21 | C20 | C22 | H5 | 61.9° | 150.0° |
| N21 | C20 | C22 | H6 | 178.9° | 30.0° |
| C20 | C22 | C24 | H5 | 120.4° | 120.1° |
| C20 | C22 | C24 | H6 | 120.4° | 120.0° |
| C20 | C22 | H5 | H6 | 118.8° | 120.0° |
| C20 | C22 | C24 | H10 | 71.6° | 60.0° |
| C20 | C22 | C24 | H11 | 48.4° | 60.0° |
| C24 | C22 | H5 | H6 | 118.8° | 120.0° |
| C22 | C24 | H10 | H11 | 120.0° | 120.0° |
| H1 | C13 | C12 | H18 | 1.9° | 0.1° |
| H1 | C13 | C14 | H19 | 1.0° | 0.0° |
| H2 | C15 | C16 | H3 | 1.2° | 0.1° |
| H2 | C15 | C14 | H19 | 0.6° | 0.1° |
| H5 | C22 | C24 | H10 | 48.8° | 180.0° |
| H5 | C22 | C24 | H11 | 168.8° | 60.0° |
| H6 | C22 | C24 | H10 | 168.0° | 60.0° |
| H6 | C22 | C24 | H11 | 72.0° | 180.0° |
| H7 | C23 | H8 | H9 | 120.0° | 120.0° |
| H12 | C1 | C2 | H13 | 1.3° | 0.3° |
| H12 | C1 | C4 | H15 | 1.1° | 0.3° |
| H13 | C2 | C3 | H14 | 0.4° | 0.0° |
| H16 | C7 | C8 | H17 | 1.1° | 0.0° |
