4Y1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| CL | C | sing | 1.74Å | 1.72Å | |
| C4 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C | N | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | C3 | sing | 1.39Å | 1.41Å | |
| N6 | C7 | sing | 1.47Å | 1.46Å | |
| C3 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.72Å | Aromatic |
| S | C9 | sing | 1.71Å | 1.71Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| N2 | C1 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | O | sing | 1.35Å | 1.38Å | |
| C8 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C12 | C9 | sing | 1.51Å | 1.47Å | |
| C9 | N10 | doub | 1.29Å | 1.31Å | Aromatic |
| O | C14 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | N10 | sing | 1.32Å | 1.37Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.47Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| N6 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C | 121.4° | 120.8° |
| C5 | C4 | C3 | 122.2° | 120.8° |
| C4 | C5 | H1 | 109.5° | 109.5° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| CL | C | C4 | 121.9° | 120.4° |
| CL | C | N | 113.4° | 120.4° |
| C | C4 | C3 | 116.4° | 118.4° |
| C4 | C | N | 124.7° | 119.2° |
| C4 | C3 | N6 | 117.9° | 120.5° |
| C4 | C3 | N2 | 120.7° | 119.1° |
| C | N | C1 | 114.0° | 121.0° |
| C3 | N6 | C7 | 114.5° | 120.0° |
| N6 | C3 | N2 | 121.4° | 120.5° |
| C3 | N6 | H4 | 108.2° | 120.0° |
| N6 | C7 | C8 | 119.3° | 109.4° |
| C7 | N6 | H4 | 108.2° | 120.0° |
| N6 | C7 | H5 | 107.0° | 109.5° |
| N6 | C7 | H6 | 107.0° | 109.5° |
| C3 | N2 | C1 | 117.6° | 120.7° |
| N | C1 | N2 | 126.6° | 121.7° |
| N | C1 | O | 120.5° | 119.2° |
| C8 | S | C9 | 90.0° | 90.3° |
| S | C8 | C7 | 121.8° | 126.0° |
| S | C8 | C11 | 108.9° | 107.9° |
| S | C9 | C12 | 120.1° | 124.9° |
| S | C9 | N10 | 114.9° | 110.2° |
| C7 | C8 | C11 | 129.3° | 126.0° |
| C8 | C7 | H5 | 106.9° | 109.5° |
| C8 | C7 | H6 | 106.9° | 109.4° |
| N2 | C1 | O | 112.9° | 119.1° |
| C1 | O | C14 | 112.0° | 117.0° |
| C8 | C11 | N10 | 115.8° | 114.5° |
| C8 | C11 | C13 | 127.1° | 122.7° |
| C12 | C9 | N10 | 125.0° | 124.9° |
| C9 | C12 | H7 | 109.5° | 109.4° |
| C9 | C12 | H8 | 109.5° | 109.5° |
| C9 | C12 | H9 | 109.4° | 109.5° |
| C9 | N10 | C11 | 110.4° | 117.1° |
| O | C14 | C15 | 107.0° | 109.5° |
| O | C14 | H18 | 110.1° | 109.5° |
| O | C14 | H19 | 110.1° | 109.4° |
| C14 | C15 | C16 | 111.3° | 109.5° |
| C14 | C15 | H13 | 109.0° | 109.5° |
| C14 | C15 | H14 | 109.0° | 109.5° |
| C15 | C14 | H18 | 110.1° | 109.4° |
| C15 | C14 | H19 | 110.1° | 109.4° |
| N10 | C11 | C13 | 117.1° | 122.7° |
| C11 | C13 | H10 | 109.5° | 109.5° |
| C11 | C13 | H11 | 109.5° | 109.5° |
| C11 | C13 | H12 | 109.5° | 109.4° |
| C15 | C16 | N17 | 116.1° | 119.6° |
| C15 | C16 | C21 | 120.6° | 119.6° |
| C16 | C15 | H13 | 109.0° | 109.5° |
| C16 | C15 | H14 | 109.0° | 109.4° |
| N17 | C16 | C21 | 123.3° | 120.8° |
| C16 | N17 | C18 | 116.2° | 121.8° |
| C16 | C21 | C20 | 119.0° | 119.1° |
| C16 | C21 | H17 | 120.5° | 120.5° |
| N17 | C18 | C19 | 124.6° | 120.7° |
| N17 | C18 | H15 | 117.7° | 119.6° |
| C21 | C20 | C19 | 118.9° | 118.4° |
| C21 | C20 | H16 | 120.6° | 120.8° |
| C20 | C21 | H17 | 120.5° | 120.4° |
| C18 | C19 | C20 | 118.0° | 119.2° |
| C19 | C18 | H15 | 117.7° | 119.6° |
| C18 | C19 | H20 | 121.0° | 120.5° |
| C19 | C20 | H16 | 120.5° | 120.8° |
| C20 | C19 | H20 | 121.0° | 120.4° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.4° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.6° |
| H10 | C13 | H12 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C | CL | 0.0° | 0.4° |
| C5 | C4 | C | C3 | 179.7° | 180.0° |
| C5 | C4 | C | N | 179.7° | 180.0° |
| C5 | C4 | C3 | N6 | 0.6° | 0.3° |
| C5 | C4 | C3 | N2 | 179.8° | 180.0° |
| C4 | C5 | H1 | H2 | 120.0° | 120.1° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| CL | C | C4 | N | 179.7° | 179.7° |
| CL | C | C4 | C3 | 179.7° | 179.7° |
| CL | C | N | C1 | 179.9° | 180.0° |
| C | C4 | C3 | N6 | 179.1° | 179.8° |
| C | C4 | C3 | N2 | 0.1° | 0.0° |
| C4 | C | N | C1 | 0.2° | 0.3° |
| C | C4 | C5 | H1 | 90.2° | 90.0° |
| C | C4 | C5 | H2 | 149.8° | 149.9° |
| C | C4 | C5 | H3 | 29.9° | 30.0° |
| C3 | C4 | C | N | 0.0° | 0.0° |
| C4 | C3 | N6 | N2 | 179.2° | 179.7° |
| C4 | C3 | N6 | C7 | 170.8° | 179.7° |
| C4 | C3 | N2 | C1 | 0.0° | 0.3° |
| C3 | C4 | C5 | H1 | 90.2° | 90.1° |
| C3 | C4 | C5 | H2 | 29.9° | 30.0° |
| C3 | C4 | C5 | H3 | 149.8° | 150.0° |
| C4 | C3 | N6 | H4 | 50.1° | 0.3° |
| C | N | C1 | N2 | 0.3° | 0.6° |
| C | N | C1 | O | 179.4° | 180.0° |
| C3 | N6 | C7 | H4 | 120.7° | 180.0° |
| C3 | N6 | C7 | C8 | 73.0° | 180.0° |
| N6 | C3 | N2 | C1 | 179.2° | 180.0° |
| C3 | N6 | C7 | H5 | 165.6° | 60.0° |
| C3 | N6 | C7 | H6 | 48.4° | 60.0° |
| C7 | N6 | C3 | N2 | 8.4° | 0.0° |
| N6 | C7 | C8 | S | 3.3° | 90.1° |
| N6 | C7 | C8 | H5 | 121.4° | 120.0° |
| N6 | C7 | C8 | H6 | 121.4° | 120.0° |
| N6 | C7 | C8 | C11 | 177.4° | 90.0° |
| N6 | C7 | H5 | H6 | 115.6° | 120.1° |
| C3 | N2 | C1 | N | 0.2° | 0.6° |
| C3 | N2 | C1 | O | 179.4° | 180.0° |
| N2 | C3 | N6 | H4 | 129.1° | 179.9° |
| N | C1 | N2 | O | 179.2° | 179.4° |
| N | C1 | O | C14 | 10.1° | 0.1° |
| S | C8 | C7 | C11 | 179.4° | 179.9° |
| C8 | S | C9 | C12 | 179.8° | 179.7° |
| C8 | S | C9 | N10 | 0.3° | 0.0° |
| S | C8 | C11 | N10 | 0.1° | 0.0° |
| S | C8 | C11 | C13 | 179.8° | 180.0° |
| S | C8 | C7 | H5 | 124.6° | 149.9° |
| S | C8 | C7 | H6 | 118.1° | 29.9° |
| C9 | S | C8 | C7 | 179.4° | 180.0° |
| C9 | S | C8 | C11 | 0.1° | 0.0° |
| S | C9 | C12 | N10 | 179.5° | 179.7° |
| S | C9 | N10 | C11 | 0.4° | 0.0° |
| S | C9 | C12 | H7 | 0.0° | 89.7° |
| S | C9 | C12 | H8 | 120.0° | 30.3° |
| S | C9 | C12 | H9 | 120.0° | 150.3° |
| C7 | C8 | C11 | N10 | 179.5° | 179.9° |
| C7 | C8 | C11 | C13 | 0.7° | 0.1° |
| C8 | C7 | N6 | H4 | 47.7° | 0.0° |
| C8 | C7 | H5 | H6 | 115.5° | 120.0° |
| N2 | C1 | O | C14 | 170.7° | 179.5° |
| C1 | O | C14 | C15 | 179.5° | 179.9° |
| C1 | O | C14 | H18 | 60.9° | 60.0° |
| C1 | O | C14 | H19 | 59.9° | 60.1° |
| C8 | C11 | N10 | C9 | 0.3° | 0.0° |
| C8 | C11 | N10 | C13 | 179.8° | 180.0° |
| C11 | C8 | C7 | H5 | 56.0° | 30.0° |
| C11 | C8 | C7 | H6 | 61.3° | 150.0° |
| C8 | C11 | C13 | H10 | 179.8° | 90.0° |
| C8 | C11 | C13 | H11 | 59.8° | 30.1° |
| C8 | C11 | C13 | H12 | 60.2° | 150.0° |
| C12 | C9 | N10 | C11 | 179.9° | 179.7° |
| C9 | C12 | H7 | H8 | 120.0° | 120.0° |
| C9 | C12 | H7 | H9 | 120.0° | 120.0° |
| C9 | C12 | H8 | H9 | 120.0° | 120.0° |
| C9 | N10 | C11 | C13 | 179.9° | 180.0° |
| N10 | C9 | C12 | H7 | 179.5° | 90.0° |
| N10 | C9 | C12 | H8 | 59.5° | 150.1° |
| N10 | C9 | C12 | H9 | 60.5° | 30.0° |
| O | C14 | C15 | H18 | 119.6° | 120.0° |
| O | C14 | C15 | H19 | 119.6° | 119.9° |
| O | C14 | C15 | C16 | 73.6° | 180.0° |
| O | C14 | C15 | H13 | 166.2° | 60.0° |
| O | C14 | C15 | H14 | 46.7° | 60.0° |
| O | C14 | H18 | H19 | 121.2° | 120.1° |
| C14 | C15 | C16 | H13 | 120.3° | 120.0° |
| C14 | C15 | C16 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | N17 | 100.6° | 55.0° |
| C14 | C15 | C16 | C21 | 79.6° | 125.0° |
| C14 | C15 | H13 | H14 | 119.2° | 120.0° |
| C15 | C14 | H18 | H19 | 121.2° | 120.0° |
| N10 | C11 | C13 | H10 | 0.0° | 89.9° |
| N10 | C11 | C13 | H11 | 120.0° | 150.0° |
| N10 | C11 | C13 | H12 | 120.0° | 30.0° |
| C11 | C13 | H10 | H11 | 120.0° | 120.0° |
| C11 | C13 | H10 | H12 | 120.0° | 120.0° |
| C11 | C13 | H11 | H12 | 120.0° | 119.9° |
| C15 | C16 | N17 | C21 | 179.8° | 179.9° |
| C15 | C16 | N17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C21 | C20 | 179.8° | 180.0° |
| C16 | C15 | H13 | H14 | 119.2° | 119.9° |
| C15 | C16 | C21 | H17 | 0.3° | 0.0° |
| C16 | C15 | C14 | H18 | 46.1° | 60.0° |
| C16 | C15 | C14 | H19 | 166.8° | 60.0° |
| N17 | C16 | C21 | C20 | 0.4° | 0.0° |
| C16 | N17 | C18 | C19 | 0.1° | 0.1° |
| N17 | C16 | C15 | H13 | 19.7° | 175.0° |
| N17 | C16 | C15 | H14 | 139.1° | 65.0° |
| C16 | N17 | C18 | H15 | 179.9° | 180.0° |
| N17 | C16 | C21 | H17 | 179.6° | 180.0° |
| C21 | C16 | N17 | C18 | 0.3° | 0.0° |
| C16 | C21 | C20 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.3° | 0.0° |
| C21 | C16 | C15 | H13 | 160.2° | 4.9° |
| C21 | C16 | C15 | H14 | 40.7° | 115.0° |
| C16 | C21 | C20 | H16 | 179.7° | 180.0° |
| N17 | C18 | C19 | H15 | 180.0° | 179.9° |
| N17 | C18 | C19 | C20 | 0.0° | 0.1° |
| N17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C21 | C20 | C19 | H16 | 180.0° | 179.9° |
| C21 | C20 | C19 | H20 | 179.9° | 180.0° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| C18 | C19 | C20 | H16 | 179.9° | 180.0° |
| C20 | C19 | C18 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | H17 | 179.7° | 180.0° |
| H1 | C5 | H2 | H3 | 120.0° | 119.9° |
| H4 | N6 | C7 | H5 | 73.7° | 120.0° |
| H4 | N6 | C7 | H6 | 169.1° | 119.9° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
| H13 | C15 | C14 | H18 | 74.2° | 60.0° |
| H13 | C15 | C14 | H19 | 46.6° | 179.9° |
| H14 | C15 | C14 | H18 | 166.4° | 180.0° |
| H14 | C15 | C14 | H19 | 72.9° | 60.0° |
| H15 | C18 | C19 | H20 | 0.0° | 0.0° |
| H16 | C20 | C21 | H17 | 0.3° | 0.0° |
| H16 | C20 | C19 | H20 | 0.1° | 0.0° |
