IQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C17 | C16 | sing | 1.50Å | 1.51Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C9 | sing | 1.50Å | 1.50Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C9 | N | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.50Å | |
| C13 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.45Å | 1.47Å | Aromatic |
| C8 | C11 | doub | 1.42Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | N2 | sing | 1.38Å | 1.33Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.43Å | 1.44Å | |
| C | C1 | sing | 1.53Å | 1.49Å | |
| C4 | C3 | trip | 1.17Å | 1.20Å | |
| C3 | C2 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | O | sing | 1.43Å | 1.44Å | |
| C2 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 113.7° | 113.6° |
| C17 | C18 | C19 | 112.3° | 109.6° |
| C18 | C17 | H18 | 108.4° | 108.7° |
| C18 | C17 | H19 | 108.4° | 108.7° |
| C17 | C18 | H20 | 108.8° | 109.5° |
| C17 | C18 | H21 | 108.7° | 109.4° |
| C17 | C16 | C15 | 119.4° | 122.4° |
| C17 | C16 | C13 | 124.7° | 118.9° |
| C16 | C17 | H18 | 108.4° | 108.6° |
| C16 | C17 | H19 | 108.4° | 108.6° |
| C18 | C19 | C9 | 116.7° | 111.2° |
| C19 | C18 | H20 | 108.8° | 109.5° |
| C19 | C18 | H21 | 108.8° | 109.4° |
| C18 | C19 | H22 | 107.6° | 109.1° |
| C18 | C19 | H23 | 107.6° | 109.2° |
| C19 | C9 | N | 120.0° | 127.7° |
| C19 | C9 | C10 | 131.1° | 123.1° |
| C9 | C19 | H22 | 107.6° | 109.1° |
| C9 | C19 | H23 | 107.6° | 109.2° |
| C15 | C16 | C13 | 115.9° | 118.5° |
| C16 | C15 | N3 | 124.6° | 118.7° |
| C16 | C15 | H15 | 117.7° | 120.6° |
| C16 | C13 | C10 | 120.8° | 117.3° |
| C16 | C13 | N1 | 121.3° | 119.6° |
| C15 | N3 | C14 | 115.4° | 121.4° |
| N3 | C15 | H15 | 117.7° | 120.7° |
| N | C9 | C10 | 108.8° | 109.2° |
| C9 | N | C8 | 109.5° | 110.2° |
| C9 | N | H24 | 125.2° | 124.9° |
| C9 | C10 | C13 | 132.4° | 120.8° |
| C9 | C10 | C11 | 106.0° | 107.6° |
| N3 | C14 | N1 | 125.6° | 121.9° |
| N3 | C14 | N2 | 117.1° | 119.1° |
| N | C8 | C11 | 108.8° | 107.6° |
| N | C8 | C7 | 129.4° | 131.5° |
| C8 | N | H24 | 125.2° | 124.9° |
| C10 | C13 | N1 | 118.0° | 123.1° |
| C13 | C10 | C11 | 121.5° | 131.7° |
| C13 | N1 | C14 | 117.2° | 119.8° |
| C10 | C11 | C8 | 106.8° | 105.5° |
| C10 | C11 | C12 | 134.6° | 133.2° |
| C11 | C8 | C7 | 121.8° | 120.9° |
| C8 | C11 | C12 | 118.6° | 121.2° |
| C8 | C7 | C6 | 118.9° | 117.4° |
| C8 | C7 | H14 | 120.5° | 121.3° |
| N1 | C14 | N2 | 117.2° | 119.1° |
| C14 | N2 | H16 | 109.5° | 120.0° |
| C14 | N2 | H17 | 109.5° | 120.0° |
| C11 | C12 | C5 | 119.7° | 116.7° |
| C11 | C12 | H13 | 120.1° | 121.7° |
| C7 | C6 | C5 | 120.6° | 122.2° |
| C7 | C6 | H1 | 119.7° | 118.9° |
| C6 | C7 | H14 | 120.5° | 121.3° |
| C12 | C5 | C6 | 120.2° | 121.5° |
| C12 | C5 | C4 | 120.2° | 119.2° |
| C5 | C12 | H13 | 120.1° | 121.6° |
| C6 | C5 | C4 | 119.5° | 119.2° |
| C5 | C6 | H1 | 119.7° | 118.9° |
| C5 | C4 | C3 | 178.2° | 180.0° |
| C | C1 | C2 | 115.0° | 109.4° |
| C | C1 | H3 | 108.1° | 109.4° |
| C | C1 | H4 | 108.1° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.4° | 109.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C4 | C3 | C2 | 175.9° | 180.0° |
| C3 | C2 | C1 | 110.6° | 109.4° |
| C3 | C2 | O | 109.4° | 109.4° |
| C3 | C2 | C20 | 109.0° | 109.5° |
| C1 | C2 | O | 108.2° | 109.4° |
| C1 | C2 | C20 | 111.3° | 109.5° |
| C2 | C1 | H3 | 108.1° | 109.4° |
| C2 | C1 | H4 | 108.1° | 109.5° |
| O | C2 | C20 | 108.2° | 109.5° |
| C2 | O | H2 | 109.5° | 114.0° |
| C2 | C20 | C21 | 114.4° | 109.5° |
| C2 | C20 | H8 | 108.2° | 109.5° |
| C2 | C20 | H9 | 108.2° | 109.4° |
| C21 | C20 | H8 | 108.2° | 109.5° |
| C21 | C20 | H9 | 108.2° | 109.5° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.4° |
| C20 | C21 | H12 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.4° | 109.5° |
| H6 | C | H7 | 109.5° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.4° | 109.4° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H16 | N2 | H17 | 109.4° | 120.0° |
| H18 | C17 | H19 | 109.4° | 108.5° |
| H20 | C18 | H21 | 109.4° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H18 | 120.6° | 121.1° |
| C18 | C17 | C16 | H19 | 120.6° | 121.1° |
| C17 | C18 | C19 | H20 | 120.5° | 120.1° |
| C17 | C18 | C19 | H21 | 120.4° | 120.0° |
| C17 | C18 | C19 | C9 | 51.8° | 42.5° |
| C18 | C17 | C16 | C15 | 122.9° | 103.6° |
| C18 | C17 | C16 | C13 | 61.1° | 81.1° |
| C18 | C17 | H18 | H19 | 118.0° | 118.0° |
| C17 | C18 | H20 | H21 | 118.7° | 120.0° |
| C17 | C18 | C19 | H22 | 172.8° | 162.9° |
| C17 | C18 | C19 | H23 | 69.2° | 78.0° |
| C16 | C17 | C18 | C19 | 88.1° | 44.0° |
| C17 | C16 | C15 | C13 | 176.4° | 175.4° |
| C17 | C16 | C15 | N3 | 173.4° | 172.7° |
| C17 | C16 | C13 | C10 | 6.0° | 9.2° |
| C17 | C16 | C13 | N1 | 173.4° | 171.6° |
| C17 | C16 | C15 | H15 | 6.6° | 7.4° |
| C16 | C17 | H18 | H19 | 118.1° | 117.9° |
| C16 | C17 | C18 | H20 | 32.4° | 164.1° |
| C16 | C17 | C18 | H21 | 151.5° | 76.0° |
| C18 | C19 | C9 | H22 | 121.0° | 120.4° |
| C18 | C19 | C9 | H23 | 121.0° | 120.5° |
| C18 | C19 | C9 | N | 174.1° | 106.2° |
| C18 | C19 | C9 | C10 | 6.0° | 74.0° |
| C19 | C18 | C17 | H18 | 32.6° | 77.1° |
| C19 | C18 | C17 | H19 | 151.3° | 165.1° |
| C19 | C18 | H20 | H21 | 118.7° | 119.9° |
| C18 | C19 | H22 | H23 | 116.7° | 119.2° |
| C19 | C9 | N | C10 | 179.9° | 179.8° |
| C19 | C9 | N | C8 | 179.7° | 179.5° |
| C19 | C9 | C10 | C13 | 1.5° | 1.3° |
| C19 | C9 | C10 | C11 | 179.3° | 179.3° |
| C9 | C19 | C18 | H20 | 68.7° | 77.5° |
| C9 | C19 | C18 | H21 | 172.2° | 162.5° |
| C9 | C19 | H22 | H23 | 116.7° | 119.1° |
| C19 | C9 | N | H24 | 0.3° | 0.5° |
| C16 | C15 | N3 | H15 | 180.0° | 180.0° |
| C16 | C15 | N3 | C14 | 1.2° | 0.0° |
| C15 | C16 | C13 | C10 | 177.8° | 175.3° |
| C15 | C16 | C13 | N1 | 2.7° | 4.0° |
| C15 | C16 | C17 | H18 | 116.5° | 135.3° |
| C15 | C16 | C17 | H19 | 2.3° | 17.5° |
| C13 | C16 | C15 | N3 | 3.0° | 2.7° |
| C16 | C13 | C10 | C9 | 14.6° | 44.6° |
| C16 | C13 | C10 | N1 | 179.5° | 179.3° |
| C16 | C13 | C10 | C11 | 164.5° | 134.7° |
| C16 | C13 | N1 | C14 | 0.8° | 2.5° |
| C13 | C16 | C15 | H15 | 177.0° | 177.3° |
| C13 | C16 | C17 | H18 | 59.5° | 40.0° |
| C13 | C16 | C17 | H19 | 178.3° | 157.8° |
| C15 | N3 | C14 | N1 | 1.1° | 1.6° |
| C15 | N3 | C14 | N2 | 175.4° | 178.4° |
| C9 | N | C8 | H24 | 180.0° | 179.9° |
| N | C9 | C10 | C13 | 178.4° | 178.9° |
| N | C9 | C10 | C11 | 0.8° | 0.5° |
| C9 | N | C8 | C11 | 0.2° | 0.0° |
| C9 | N | C8 | C7 | 178.9° | 180.0° |
| N | C9 | C19 | H22 | 53.1° | 14.2° |
| N | C9 | C19 | H23 | 64.8° | 133.2° |
| C10 | C9 | N | C8 | 0.4° | 0.3° |
| C9 | C10 | C13 | C11 | 179.1° | 179.2° |
| C9 | C10 | C13 | N1 | 166.0° | 134.7° |
| C9 | C10 | C11 | C8 | 1.0° | 0.5° |
| C9 | C10 | C11 | C12 | 179.4° | 179.7° |
| C10 | C9 | C19 | H22 | 127.0° | 165.6° |
| C10 | C9 | C19 | H23 | 115.1° | 46.6° |
| C10 | C9 | N | H24 | 179.6° | 179.6° |
| N3 | C14 | N1 | C13 | 1.2° | 0.3° |
| N3 | C14 | N1 | N2 | 176.5° | 179.9° |
| C14 | N3 | C15 | H15 | 178.8° | 180.0° |
| N3 | C14 | N2 | H16 | 0.0° | 0.0° |
| N3 | C14 | N2 | H17 | 120.0° | 179.9° |
| N | C8 | C11 | C10 | 0.7° | 0.4° |
| N | C8 | C11 | C7 | 179.2° | 180.0° |
| N | C8 | C11 | C12 | 179.6° | 179.8° |
| N | C8 | C7 | C6 | 179.1° | 179.9° |
| N | C8 | C7 | H14 | 0.9° | 0.1° |
| C13 | C10 | C11 | C8 | 178.4° | 178.8° |
| C10 | C13 | N1 | C14 | 179.7° | 176.7° |
| C13 | C10 | C11 | C12 | 1.2° | 1.0° |
| N1 | C13 | C10 | C11 | 14.9° | 46.1° |
| C13 | N1 | C14 | N2 | 175.2° | 179.7° |
| C10 | C11 | C8 | C12 | 179.7° | 179.8° |
| C10 | C11 | C8 | C7 | 178.5° | 179.6° |
| C10 | C11 | C12 | C5 | 178.9° | 179.6° |
| C10 | C11 | C12 | H13 | 1.1° | 0.5° |
| C11 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C11 | C12 | C5 | 0.7° | 0.1° |
| C8 | C11 | C12 | H13 | 179.3° | 179.8° |
| C11 | C8 | C7 | H14 | 179.9° | 179.9° |
| C11 | C8 | N | H24 | 179.8° | 180.0° |
| C7 | C8 | C11 | C12 | 1.2° | 0.2° |
| C8 | C7 | C6 | H14 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 1.6° | 0.1° |
| C8 | C7 | C6 | H1 | 178.4° | 179.9° |
| C7 | C8 | N | H24 | 1.1° | 0.0° |
| N1 | C14 | N2 | H16 | 176.8° | 179.9° |
| N1 | C14 | N2 | H17 | 63.2° | 0.0° |
| C14 | N2 | H16 | H17 | 120.0° | 179.9° |
| C11 | C12 | C5 | H13 | 180.0° | 179.9° |
| C11 | C12 | C5 | C6 | 0.9° | 0.0° |
| C11 | C12 | C5 | C4 | 176.2° | 180.0° |
| C7 | C6 | C5 | C12 | 2.1° | 0.1° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 175.1° | 179.9° |
| C12 | C5 | C6 | C4 | 177.2° | 180.0° |
| C12 | C5 | C4 | C3 | 59.8° | 165.1° |
| C12 | C5 | C6 | H1 | 177.9° | 179.9° |
| C6 | C5 | C4 | C3 | 123.0° | 14.9° |
| C6 | C5 | C12 | H13 | 179.1° | 179.9° |
| C5 | C6 | C7 | H14 | 178.4° | 180.0° |
| C5 | C4 | C3 | C2 | 134.3° | 44.4° |
| C4 | C5 | C6 | H1 | 4.9° | 0.1° |
| C4 | C5 | C12 | H13 | 3.7° | 0.1° |
| C | C1 | C2 | C3 | 35.0° | 175.0° |
| C | C1 | C2 | H3 | 120.8° | 119.9° |
| C | C1 | C2 | H4 | 120.8° | 120.0° |
| C | C1 | C2 | O | 84.8° | 65.1° |
| C | C1 | C2 | C20 | 156.4° | 55.0° |
| C | C1 | H3 | H4 | 117.5° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C4 | C3 | C2 | C1 | 153.1° | 119.3° |
| C4 | C3 | C2 | O | 34.0° | 120.8° |
| C4 | C3 | C2 | C20 | 84.2° | 0.8° |
| C3 | C2 | C1 | O | 119.8° | 119.9° |
| C3 | C2 | C1 | C20 | 121.4° | 120.0° |
| C3 | C2 | O | C20 | 118.7° | 120.0° |
| C3 | C2 | C20 | C21 | 167.9° | 55.0° |
| C3 | C2 | O | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 155.8° | 55.1° |
| C3 | C2 | C1 | H4 | 85.8° | 65.0° |
| C3 | C2 | C20 | H8 | 47.2° | 65.0° |
| C3 | C2 | C20 | H9 | 71.4° | 175.0° |
| C1 | C2 | O | C20 | 120.8° | 120.1° |
| C1 | C2 | C20 | C21 | 45.6° | 175.0° |
| C1 | C2 | O | H2 | 59.5° | 59.9° |
| C2 | C1 | H3 | H4 | 117.5° | 120.1° |
| C2 | C1 | C | H5 | 180.0° | 179.9° |
| C2 | C1 | C | H6 | 60.0° | 60.0° |
| C2 | C1 | C | H7 | 60.0° | 59.9° |
| C1 | C2 | C20 | H8 | 75.1° | 55.0° |
| C1 | C2 | C20 | H9 | 166.3° | 65.0° |
| O | C2 | C20 | C21 | 73.2° | 65.0° |
| O | C2 | C1 | H3 | 36.1° | 175.0° |
| O | C2 | C1 | H4 | 154.4° | 55.0° |
| O | C2 | C20 | H8 | 166.1° | 175.0° |
| O | C2 | C20 | H9 | 47.5° | 55.0° |
| C2 | C20 | C21 | H8 | 120.7° | 120.0° |
| C2 | C20 | C21 | H9 | 120.7° | 120.0° |
| C20 | C2 | O | H2 | 61.3° | 180.0° |
| C20 | C2 | C1 | H3 | 82.8° | 65.0° |
| C20 | C2 | C1 | H4 | 35.6° | 175.0° |
| C2 | C20 | H8 | H9 | 117.8° | 120.0° |
| C2 | C20 | C21 | H10 | 180.0° | 180.0° |
| C2 | C20 | C21 | H11 | 60.0° | 60.0° |
| C2 | C20 | C21 | H12 | 60.0° | 60.0° |
| C21 | C20 | H8 | H9 | 117.7° | 120.0° |
| C20 | C21 | H10 | H11 | 120.0° | 119.9° |
| C20 | C21 | H10 | H12 | 120.0° | 120.1° |
| C20 | C21 | H11 | H12 | 120.0° | 120.0° |
| H1 | C6 | C7 | H14 | 1.5° | 0.0° |
| H3 | C1 | C | H5 | 59.2° | 60.0° |
| H3 | C1 | C | H6 | 60.8° | 179.9° |
| H3 | C1 | C | H7 | 179.2° | 60.0° |
| H4 | C1 | C | H5 | 59.2° | 60.0° |
| H4 | C1 | C | H6 | 179.2° | 60.0° |
| H4 | C1 | C | H7 | 60.8° | 180.0° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
| H8 | C20 | C21 | H10 | 59.3° | 60.0° |
| H8 | C20 | C21 | H11 | 179.3° | 180.0° |
| H8 | C20 | C21 | H12 | 60.7° | 60.1° |
| H9 | C20 | C21 | H10 | 59.3° | 60.0° |
| H9 | C20 | C21 | H11 | 60.7° | 60.0° |
| H9 | C20 | C21 | H12 | 179.3° | 180.0° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H18 | C17 | C18 | H20 | 153.0° | 43.0° |
| H18 | C17 | C18 | H21 | 87.9° | 163.0° |
| H19 | C17 | C18 | H20 | 88.3° | 74.9° |
| H19 | C17 | C18 | H21 | 30.8° | 45.1° |
| H20 | C18 | C19 | H22 | 52.4° | 42.8° |
| H20 | C18 | C19 | H23 | 170.3° | 161.9° |
| H21 | C18 | C19 | H22 | 66.8° | 77.1° |
| H21 | C18 | C19 | H23 | 51.2° | 42.0° |
