60Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.76Å | 1.71Å | Aromatic |
| C | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.72Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C15 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C12 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| N4 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C4 | sing | 1.55Å | 1.54Å | |
| C10 | N3 | sing | 1.48Å | 1.47Å | |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C21 | sing | 1.43Å | 1.44Å | |
| C4 | C8 | sing | 1.54Å | 1.56Å | |
| C4 | N | sing | 1.47Å | 1.48Å | |
| C13 | F | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | N3 | sing | 1.39Å | 1.36Å | |
| C11 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.54Å | 1.53Å | |
| C8 | C7 | sing | 1.50Å | 1.52Å | |
| C14 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | N6 | trip | 1.14Å | 1.14Å | |
| N | C5 | sing | 1.39Å | 1.34Å | |
| C7 | O | doub | 1.21Å | 1.22Å | |
| C7 | N2 | sing | 1.34Å | 1.38Å | |
| C5 | N2 | sing | 1.38Å | 1.38Å | |
| C5 | N1 | doub | 1.30Å | 1.27Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | C | C1 | 112.5° | 109.5° |
| C | S | C3 | 91.8° | 91.2° |
| S | C | H9 | 123.8° | 125.3° |
| C | C1 | C15 | 124.9° | 122.8° |
| C | C1 | C2 | 111.2° | 114.5° |
| C1 | C | H9 | 123.7° | 125.2° |
| C19 | C20 | C15 | 120.4° | 120.2° |
| C20 | C19 | C18 | 120.3° | 120.3° |
| C19 | C20 | H1 | 119.8° | 119.9° |
| C20 | C19 | H8 | 119.9° | 119.8° |
| C20 | C15 | C1 | 121.4° | 120.0° |
| C20 | C15 | C16 | 119.3° | 119.9° |
| C15 | C20 | H1 | 119.8° | 120.0° |
| S | C3 | C2 | 112.6° | 109.9° |
| S | C3 | C4 | 119.6° | 125.0° |
| C19 | C18 | C17 | 119.6° | 120.0° |
| C19 | C18 | H5 | 120.2° | 120.0° |
| C18 | C19 | H8 | 119.8° | 119.8° |
| C15 | C1 | C2 | 123.8° | 122.8° |
| C1 | C15 | C16 | 119.1° | 120.0° |
| C1 | C2 | C3 | 111.9° | 114.9° |
| C1 | C2 | H10 | 124.0° | 122.6° |
| C15 | C16 | C17 | 120.3° | 119.7° |
| C15 | C16 | H7 | 119.9° | 120.2° |
| C18 | C17 | C16 | 120.2° | 119.8° |
| C18 | C17 | C21 | 120.3° | 120.1° |
| C17 | C18 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | 127.8° | 125.0° |
| C3 | C2 | H10 | 124.1° | 122.6° |
| C3 | C4 | C10 | 118.1° | 112.3° |
| C3 | C4 | C8 | 108.7° | 112.3° |
| C3 | C4 | N | 112.1° | 112.1° |
| N4 | C12 | C13 | 120.3° | 119.2° |
| C12 | N4 | C11 | 115.8° | 120.8° |
| N4 | C12 | H4 | 119.9° | 120.4° |
| C12 | C13 | F | 119.7° | 120.8° |
| C12 | C13 | C14 | 120.9° | 118.5° |
| C13 | C12 | H4 | 119.9° | 120.4° |
| N4 | C11 | N3 | 116.7° | 119.2° |
| N4 | C11 | N5 | 126.7° | 121.6° |
| C4 | C10 | N3 | 103.1° | 105.1° |
| C10 | C4 | C8 | 102.6° | 102.2° |
| C10 | C4 | N | 106.3° | 108.1° |
| C4 | C10 | H2 | 111.0° | 110.3° |
| C4 | C10 | H3 | 111.0° | 110.3° |
| C10 | N3 | C11 | 123.8° | 111.0° |
| C10 | N3 | C9 | 113.7° | 108.6° |
| N3 | C10 | H2 | 111.0° | 110.3° |
| N3 | C10 | H3 | 111.0° | 110.3° |
| C16 | C17 | C21 | 119.5° | 120.1° |
| C17 | C16 | H7 | 119.9° | 120.1° |
| C17 | C21 | N6 | 178.2° | 180.0° |
| C8 | C4 | N | 108.2° | 109.4° |
| C4 | C8 | C9 | 103.6° | 103.9° |
| C4 | C8 | C7 | 113.2° | 111.5° |
| C4 | C8 | H13 | 109.7° | 110.2° |
| C4 | N | C5 | 122.2° | 117.3° |
| C4 | N | H18 | 118.9° | 121.2° |
| F | C13 | C14 | 119.3° | 120.7° |
| C13 | C14 | N5 | 120.4° | 119.2° |
| C13 | C14 | H6 | 119.8° | 120.4° |
| N3 | C11 | N5 | 116.6° | 119.2° |
| C11 | N3 | C9 | 122.4° | 111.0° |
| C11 | N5 | C14 | 115.8° | 120.8° |
| N3 | C9 | C8 | 103.3° | 107.4° |
| N3 | C9 | H11 | 111.0° | 109.9° |
| N3 | C9 | H12 | 111.0° | 109.8° |
| C9 | C8 | C7 | 109.6° | 110.3° |
| C8 | C9 | H11 | 111.0° | 109.9° |
| C8 | C9 | H12 | 111.0° | 110.0° |
| C9 | C8 | H13 | 110.2° | 110.2° |
| C8 | C7 | O | 120.7° | 118.1° |
| C8 | C7 | N2 | 117.2° | 123.8° |
| C7 | C8 | H13 | 110.3° | 110.5° |
| N5 | C14 | H6 | 119.8° | 120.4° |
| N | C5 | N2 | 121.6° | 117.9° |
| N | C5 | N1 | 119.5° | 120.8° |
| C5 | N | H18 | 118.9° | 121.4° |
| O | C7 | N2 | 122.0° | 118.1° |
| C7 | N2 | C5 | 122.2° | 120.6° |
| C7 | N2 | C6 | 117.6° | 119.7° |
| N2 | C5 | N1 | 118.8° | 121.3° |
| C5 | N2 | C6 | 120.2° | 119.7° |
| C5 | N1 | H17 | 112.0° | 120.0° |
| N2 | C6 | H14 | 109.5° | 109.5° |
| N2 | C6 | H15 | 109.5° | 109.5° |
| N2 | C6 | H16 | 109.5° | 109.5° |
| H2 | C10 | H3 | 109.5° | 110.4° |
| H11 | C9 | H12 | 109.5° | 109.9° |
| H14 | C6 | H15 | 109.5° | 109.4° |
| H14 | C6 | H16 | 109.4° | 109.4° |
| H15 | C6 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C | C1 | H9 | 180.0° | 180.0° |
| S | C | C1 | C15 | 177.8° | 180.0° |
| S | C | C1 | C2 | 0.1° | 0.3° |
| C | S | C3 | C2 | 0.3° | 0.0° |
| C | S | C3 | C4 | 178.0° | 179.8° |
| C | C1 | C15 | C20 | 5.7° | 179.7° |
| C1 | C | S | C3 | 0.1° | 0.2° |
| C | C1 | C15 | C2 | 177.6° | 179.7° |
| C | C1 | C15 | C16 | 178.8° | 0.3° |
| C | C1 | C2 | C3 | 0.3° | 0.3° |
| C | C1 | C2 | H10 | 179.8° | 179.7° |
| C19 | C20 | C15 | H1 | 180.0° | 179.7° |
| C20 | C19 | C18 | H8 | 180.0° | 180.0° |
| C19 | C20 | C15 | C1 | 174.9° | 180.0° |
| C19 | C20 | C15 | C16 | 0.6° | 0.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C20 | C19 | C18 | H5 | 179.1° | 180.0° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C1 | C16 | 175.5° | 180.0° |
| C20 | C15 | C1 | C2 | 171.9° | 0.0° |
| C20 | C15 | C16 | C17 | 1.2° | 0.0° |
| C20 | C15 | C16 | H7 | 178.8° | 180.0° |
| C15 | C20 | C19 | H8 | 179.5° | 180.0° |
| S | C3 | C2 | C1 | 0.4° | 0.1° |
| S | C3 | C2 | C4 | 178.1° | 179.8° |
| S | C3 | C4 | C10 | 35.7° | 88.4° |
| S | C3 | C4 | C8 | 80.5° | 26.1° |
| S | C3 | C4 | N | 159.8° | 149.7° |
| C3 | S | C | H9 | 179.9° | 179.9° |
| S | C3 | C2 | H10 | 179.7° | 179.8° |
| C19 | C18 | C17 | H5 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C19 | C18 | C17 | C21 | 179.5° | 180.0° |
| C18 | C19 | C20 | H1 | 179.5° | 179.7° |
| C15 | C1 | C2 | C3 | 177.6° | 180.0° |
| C1 | C15 | C16 | C17 | 174.4° | 180.0° |
| C1 | C15 | C20 | H1 | 5.1° | 0.3° |
| C1 | C15 | C16 | H7 | 5.6° | 0.0° |
| C15 | C1 | C | H9 | 2.2° | 0.0° |
| C15 | C1 | C2 | H10 | 2.4° | 0.0° |
| C2 | C1 | C15 | C16 | 3.6° | 180.0° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 177.7° | 180.0° |
| C2 | C1 | C | H9 | 179.9° | 179.8° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | C21 | 179.5° | 180.0° |
| C16 | C15 | C20 | H1 | 179.4° | 179.7° |
| C18 | C17 | C16 | C21 | 179.7° | 180.0° |
| C18 | C17 | C21 | N6 | 164.3° | 68.9° |
| C18 | C17 | C16 | H7 | 179.2° | 180.0° |
| C17 | C18 | C19 | H8 | 179.1° | 180.0° |
| C2 | C3 | C4 | C10 | 146.3° | 91.4° |
| C2 | C3 | C4 | C8 | 97.4° | 154.1° |
| C2 | C3 | C4 | N | 22.2° | 30.5° |
| C3 | C4 | C10 | C8 | 119.5° | 120.5° |
| C3 | C4 | C10 | N | 126.9° | 124.1° |
| C3 | C4 | C10 | N3 | 149.7° | 155.5° |
| C3 | C4 | C8 | N | 122.0° | 125.1° |
| C3 | C4 | C8 | C9 | 163.2° | 153.5° |
| C3 | C4 | C8 | C7 | 78.1° | 87.7° |
| C3 | C4 | N | C5 | 83.5° | 73.5° |
| C3 | C4 | C10 | H2 | 30.7° | 36.6° |
| C3 | C4 | C10 | H3 | 91.4° | 85.5° |
| C4 | C3 | C2 | H10 | 2.2° | 0.0° |
| C3 | C4 | C8 | H13 | 45.6° | 35.5° |
| C3 | C4 | N | H18 | 96.5° | 107.3° |
| N4 | C12 | C13 | H4 | 180.0° | 180.0° |
| N4 | C12 | C13 | F | 175.3° | 180.0° |
| N4 | C12 | C13 | C14 | 0.9° | 0.2° |
| C12 | N4 | C11 | N3 | 176.6° | 180.0° |
| C12 | N4 | C11 | N5 | 1.5° | 0.2° |
| C13 | C12 | N4 | C11 | 0.7° | 0.0° |
| C12 | C13 | F | C14 | 176.3° | 179.7° |
| C12 | C13 | C14 | N5 | 1.9° | 0.2° |
| C12 | C13 | C14 | H6 | 178.1° | 179.7° |
| N4 | C11 | N3 | C10 | 0.2° | 0.3° |
| N4 | C11 | N3 | N5 | 178.4° | 179.7° |
| N4 | C11 | N3 | C9 | 175.7° | 120.6° |
| N4 | C11 | N5 | C14 | 0.6° | 0.2° |
| C11 | N4 | C12 | H4 | 179.3° | 180.0° |
| C4 | C10 | N3 | H2 | 119.0° | 118.9° |
| C4 | C10 | N3 | H3 | 119.0° | 118.9° |
| C10 | C4 | C8 | N | 112.1° | 114.4° |
| C4 | C10 | N3 | C11 | 171.0° | 145.9° |
| C4 | C10 | N3 | C9 | 12.8° | 23.6° |
| C10 | C4 | C8 | C9 | 37.3° | 33.0° |
| C10 | C4 | C8 | C7 | 156.0° | 151.8° |
| C10 | C4 | N | C5 | 146.0° | 162.3° |
| C4 | C10 | H2 | H3 | 123.0° | 122.1° |
| C10 | C4 | C8 | H13 | 80.3° | 85.0° |
| C10 | C4 | N | H18 | 34.0° | 16.9° |
| N3 | C10 | C4 | C8 | 30.2° | 35.0° |
| N3 | C10 | C4 | N | 83.4° | 80.4° |
| C10 | N3 | C11 | C9 | 175.9° | 120.9° |
| C10 | N3 | C11 | N5 | 178.1° | 180.0° |
| C10 | N3 | C9 | C8 | 10.8° | 2.3° |
| N3 | C10 | H2 | H3 | 123.0° | 122.2° |
| C10 | N3 | C9 | H11 | 129.8° | 117.2° |
| C10 | N3 | C9 | H12 | 108.2° | 121.8° |
| C16 | C17 | C21 | N6 | 15.5° | 111.1° |
| C16 | C17 | C18 | H5 | 179.7° | 180.0° |
| C21 | C17 | C18 | H5 | 0.6° | 0.0° |
| C21 | C17 | C16 | H7 | 0.5° | 0.1° |
| C4 | C8 | C9 | N3 | 29.4° | 19.8° |
| C4 | C8 | C9 | C7 | 121.2° | 119.6° |
| C4 | C8 | C9 | H13 | 117.2° | 118.0° |
| C4 | C8 | C7 | H13 | 123.3° | 123.0° |
| C8 | C4 | N | C5 | 36.4° | 51.7° |
| C4 | C8 | C7 | O | 145.2° | 164.3° |
| C4 | C8 | C7 | N2 | 32.1° | 15.6° |
| C8 | C4 | C10 | H2 | 88.8° | 83.8° |
| C8 | C4 | C10 | H3 | 149.1° | 154.0° |
| C4 | C8 | C9 | H11 | 148.4° | 139.3° |
| C4 | C8 | C9 | H12 | 89.6° | 99.6° |
| C8 | C4 | N | H18 | 143.6° | 127.5° |
| N | C4 | C8 | C9 | 74.8° | 81.4° |
| N | C4 | C8 | C7 | 43.9° | 37.4° |
| C4 | N | C5 | H18 | 180.0° | 179.2° |
| C4 | N | C5 | N2 | 13.2° | 40.2° |
| C4 | N | C5 | N1 | 170.7° | 139.4° |
| N | C4 | C10 | H2 | 157.7° | 160.8° |
| N | C4 | C10 | H3 | 35.6° | 38.6° |
| N | C4 | C8 | H13 | 167.6° | 160.6° |
| F | C13 | C14 | N5 | 174.3° | 180.0° |
| F | C13 | C12 | H4 | 4.7° | 0.1° |
| F | C13 | C14 | H6 | 5.7° | 0.0° |
| C13 | C14 | N5 | C11 | 1.2° | 0.0° |
| C13 | C14 | N5 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | H4 | 179.1° | 179.8° |
| C11 | N3 | C9 | C8 | 165.5° | 124.6° |
| N3 | C11 | N5 | C14 | 177.6° | 180.0° |
| C11 | N3 | C10 | H2 | 70.0° | 27.0° |
| C11 | N3 | C10 | H3 | 52.0° | 95.2° |
| C11 | N3 | C9 | H11 | 46.5° | 5.1° |
| C11 | N3 | C9 | H12 | 75.5° | 115.9° |
| N5 | C11 | N3 | C9 | 6.0° | 59.1° |
| C11 | N5 | C14 | H6 | 178.8° | 179.9° |
| N3 | C9 | C8 | H11 | 119.0° | 119.5° |
| N3 | C9 | C8 | H12 | 119.0° | 119.5° |
| N3 | C9 | C8 | C7 | 150.6° | 139.5° |
| C9 | N3 | C10 | H2 | 106.2° | 95.3° |
| C9 | N3 | C10 | H3 | 131.7° | 142.5° |
| N3 | C9 | H11 | H12 | 122.8° | 120.9° |
| N3 | C9 | C8 | H13 | 87.8° | 98.2° |
| C9 | C8 | C7 | H13 | 121.5° | 122.1° |
| C9 | C8 | C7 | O | 99.6° | 80.8° |
| C9 | C8 | C7 | N2 | 83.1° | 99.3° |
| C8 | C9 | H11 | H12 | 122.9° | 121.1° |
| C8 | C7 | O | N2 | 177.1° | 180.0° |
| C8 | C7 | N2 | C5 | 7.4° | 2.2° |
| C8 | C7 | N2 | C6 | 172.0° | 177.7° |
| C7 | C8 | C9 | H11 | 90.4° | 101.1° |
| C7 | C8 | C9 | H12 | 31.6° | 20.0° |
| N | C5 | N2 | C7 | 3.7° | 13.4° |
| N | C5 | N2 | N1 | 176.0° | 179.5° |
| N | C5 | N2 | C6 | 177.0° | 166.6° |
| N | C5 | N1 | H17 | 176.1° | 179.6° |
| O | C7 | N2 | C5 | 169.9° | 177.8° |
| O | C7 | N2 | C6 | 10.8° | 2.3° |
| O | C7 | C8 | H13 | 21.9° | 41.3° |
| C7 | N2 | C5 | C6 | 179.3° | 179.9° |
| C7 | N2 | C5 | N1 | 172.4° | 166.2° |
| N2 | C7 | C8 | H13 | 155.4° | 138.6° |
| C7 | N2 | C6 | H14 | 180.0° | 90.0° |
| C7 | N2 | C6 | H15 | 60.0° | 150.1° |
| C7 | N2 | C6 | H16 | 60.0° | 30.0° |
| C5 | N2 | C6 | H14 | 0.6° | 90.0° |
| C5 | N2 | C6 | H15 | 120.7° | 30.0° |
| C5 | N2 | C6 | H16 | 119.3° | 150.1° |
| N2 | C5 | N1 | H17 | 0.0° | 0.1° |
| N2 | C5 | N | H18 | 166.8° | 139.0° |
| N1 | C5 | N2 | C6 | 7.0° | 13.9° |
| N1 | C5 | N | H18 | 9.2° | 41.5° |
| N2 | C6 | H14 | H15 | 120.0° | 120.0° |
| N2 | C6 | H14 | H16 | 120.0° | 120.0° |
| N2 | C6 | H15 | H16 | 120.0° | 120.1° |
| H1 | C20 | C19 | H8 | 0.5° | 0.3° |
| H5 | C18 | C19 | H8 | 0.9° | 0.0° |
| H11 | C9 | C8 | H13 | 31.2° | 21.3° |
| H12 | C9 | C8 | H13 | 153.2° | 142.3° |
| H14 | C6 | H15 | H16 | 120.0° | 119.9° |
