60W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C12 | sing | 1.36Å | 1.34Å | |
| C | S | sing | 1.76Å | 1.70Å | Aromatic |
| C | C1 | doub | 1.35Å | 1.38Å | Aromatic |
| S | C3 | sing | 1.76Å | 1.73Å | Aromatic |
| C12 | N4 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C14 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C16 | sing | 1.48Å | 1.49Å | |
| C1 | C2 | sing | 1.39Å | 1.46Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N3 | sing | 1.48Å | 1.46Å | |
| C10 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.39Å | 1.36Å | |
| C11 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C9 | sing | 1.47Å | 1.46Å | |
| C4 | C8 | sing | 1.54Å | 1.56Å | |
| C4 | N | sing | 1.47Å | 1.48Å | |
| C18 | C22 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.50Å | 1.52Å | |
| N | C5 | sing | 1.37Å | 1.34Å | |
| C22 | N6 | trip | 1.14Å | 1.14Å | |
| 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 | 1.29Å | |
| N2 | C6 | sing | 1.46Å | 1.47Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O1 | C12 | 117.3° | 117.0° |
| O1 | C13 | H6 | 109.5° | 109.5° |
| O1 | C13 | H7 | 109.5° | 109.5° |
| O1 | C13 | H8 | 109.4° | 109.4° |
| O1 | C12 | N4 | 119.3° | 120.5° |
| O1 | C12 | C14 | 118.5° | 120.5° |
| S | C | C1 | 112.8° | 109.5° |
| C | S | C3 | 91.8° | 91.2° |
| S | C | H14 | 123.6° | 125.2° |
| C | C1 | C16 | 125.1° | 122.8° |
| C | C1 | C2 | 111.1° | 114.5° |
| C1 | C | H14 | 123.6° | 125.2° |
| S | C3 | C2 | 112.6° | 109.9° |
| S | C3 | C4 | 120.9° | 125.1° |
| N4 | C12 | C14 | 122.2° | 119.0° |
| C12 | N4 | C11 | 117.0° | 120.7° |
| C12 | C14 | F | 120.1° | 120.8° |
| C12 | C14 | C15 | 116.5° | 118.4° |
| C20 | C21 | C16 | 120.5° | 120.2° |
| C21 | C20 | C19 | 120.3° | 120.3° |
| C21 | C20 | H11 | 119.8° | 119.8° |
| C20 | C21 | H12 | 119.8° | 119.9° |
| C21 | C16 | C1 | 121.0° | 120.1° |
| C21 | C16 | C17 | 119.2° | 119.9° |
| C16 | C21 | H12 | 119.8° | 119.9° |
| F | C14 | C15 | 123.4° | 120.8° |
| C20 | C19 | C18 | 119.6° | 120.1° |
| C19 | C20 | H11 | 119.9° | 119.9° |
| C20 | C19 | H13 | 120.2° | 119.9° |
| N4 | C11 | N3 | 116.6° | 119.2° |
| N4 | C11 | N5 | 126.2° | 121.7° |
| C14 | C15 | N5 | 122.5° | 119.3° |
| C14 | C15 | H9 | 118.7° | 120.3° |
| C16 | C1 | C2 | 123.6° | 122.7° |
| C1 | C16 | C17 | 119.6° | 120.0° |
| C1 | C2 | C3 | 111.8° | 114.9° |
| C1 | C2 | H1 | 124.1° | 122.6° |
| C16 | C17 | C18 | 120.2° | 119.7° |
| C16 | C17 | H10 | 119.9° | 120.1° |
| N3 | C10 | C4 | 102.8° | 105.2° |
| C10 | N3 | C11 | 118.0° | 111.0° |
| C10 | N3 | C9 | 112.3° | 108.6° |
| N3 | C10 | H15 | 111.1° | 110.3° |
| N3 | C10 | H16 | 111.1° | 110.3° |
| C10 | C4 | C3 | 111.3° | 112.3° |
| C10 | C4 | C8 | 99.5° | 102.2° |
| C10 | C4 | N | 111.6° | 108.7° |
| C4 | C10 | H15 | 111.1° | 110.3° |
| C4 | C10 | H16 | 111.1° | 110.3° |
| C2 | C3 | C4 | 126.5° | 125.0° |
| C3 | C2 | H1 | 124.1° | 122.5° |
| C3 | C4 | C8 | 112.7° | 112.2° |
| C3 | C4 | N | 113.5° | 112.1° |
| C19 | C18 | C17 | 120.2° | 119.9° |
| C19 | C18 | C22 | 120.2° | 120.1° |
| C18 | C19 | H13 | 120.2° | 120.0° |
| N3 | C11 | N5 | 117.1° | 119.2° |
| C11 | N3 | C9 | 124.1° | 111.0° |
| C11 | N5 | C15 | 115.6° | 120.9° |
| N5 | C15 | H9 | 118.7° | 120.4° |
| C17 | C18 | C22 | 119.5° | 120.1° |
| C18 | C17 | H10 | 119.9° | 120.2° |
| N3 | C9 | C8 | 102.8° | 107.3° |
| N3 | C9 | H17 | 111.1° | 109.9° |
| N3 | C9 | H18 | 111.1° | 109.9° |
| C8 | C4 | N | 107.4° | 108.9° |
| C4 | C8 | C9 | 103.7° | 103.8° |
| C4 | C8 | C7 | 112.8° | 111.5° |
| C4 | C8 | H5 | 109.4° | 110.2° |
| C4 | N | C5 | 122.0° | 118.3° |
| C4 | N | H20 | 119.0° | 121.2° |
| C18 | C22 | N6 | 178.2° | 180.0° |
| C9 | C8 | C7 | 111.3° | 110.3° |
| C9 | C8 | H5 | 109.6° | 110.2° |
| C8 | C9 | H17 | 111.1° | 109.9° |
| C8 | C9 | H18 | 111.1° | 109.8° |
| C8 | C7 | O | 120.8° | 118.1° |
| C8 | C7 | N2 | 117.3° | 123.8° |
| C7 | C8 | H5 | 109.9° | 110.6° |
| N | C5 | N2 | 120.6° | 117.5° |
| N | C5 | N1 | 121.7° | 121.2° |
| C5 | N | H20 | 119.0° | 120.5° |
| O | C7 | N2 | 121.8° | 118.1° |
| C7 | N2 | C5 | 121.9° | 120.6° |
| C7 | N2 | C6 | 117.3° | 119.7° |
| N2 | C5 | N1 | 117.7° | 121.3° |
| C5 | N2 | C6 | 120.2° | 119.7° |
| C5 | N1 | H19 | 112.0° | 120.0° |
| N2 | C6 | H2 | 109.5° | 109.5° |
| N2 | C6 | H3 | 109.5° | 109.4° |
| N2 | C6 | H4 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.4° |
| H2 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H8 | 109.4° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 110.3° |
| H17 | C9 | H18 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | O1 | C12 | N4 | 5.6° | 0.0° |
| C13 | O1 | C12 | C14 | 173.5° | 180.0° |
| O1 | C13 | H6 | H7 | 120.0° | 120.1° |
| O1 | C13 | H6 | H8 | 120.0° | 120.0° |
| O1 | C13 | H7 | H8 | 120.0° | 119.9° |
| O1 | C12 | N4 | C14 | 179.0° | 180.0° |
| O1 | C12 | C14 | F | 0.7° | 0.1° |
| O1 | C12 | N4 | C11 | 178.9° | 180.0° |
| O1 | C12 | C14 | C15 | 178.4° | 179.8° |
| C12 | O1 | C13 | H6 | 180.0° | 180.0° |
| C12 | O1 | C13 | H7 | 60.0° | 59.9° |
| C12 | O1 | C13 | H8 | 60.0° | 60.0° |
| S | C | C1 | H14 | 180.0° | 179.7° |
| S | C | C1 | C16 | 173.3° | 179.9° |
| S | C | C1 | C2 | 1.3° | 0.3° |
| C | S | C3 | C2 | 0.7° | 0.2° |
| C | S | C3 | C4 | 179.9° | 179.9° |
| C1 | C | S | C3 | 1.2° | 0.3° |
| C | C1 | C16 | C21 | 7.8° | 180.0° |
| C | C1 | C16 | C2 | 174.0° | 179.8° |
| C | C1 | C16 | C17 | 177.5° | 0.3° |
| C | C1 | C2 | C3 | 0.8° | 0.2° |
| C | C1 | C2 | H1 | 179.2° | 179.7° |
| S | C3 | C2 | C1 | 0.1° | 0.0° |
| S | C3 | C4 | C10 | 42.8° | 84.5° |
| S | C3 | C2 | C4 | 179.4° | 180.0° |
| S | C3 | C4 | C8 | 68.1° | 29.9° |
| S | C3 | C4 | N | 169.6° | 152.8° |
| S | C3 | C2 | H1 | 179.9° | 180.0° |
| C3 | S | C | H14 | 178.8° | 180.0° |
| N4 | C12 | C14 | F | 179.7° | 180.0° |
| N4 | C12 | C14 | C15 | 0.7° | 0.3° |
| C12 | N4 | C11 | N3 | 176.1° | 180.0° |
| C12 | N4 | C11 | N5 | 0.4° | 0.3° |
| C12 | C14 | F | C15 | 179.0° | 179.7° |
| C14 | C12 | N4 | C11 | 0.2° | 0.0° |
| C12 | C14 | C15 | N5 | 0.7° | 0.3° |
| C12 | C14 | C15 | H9 | 179.4° | 180.0° |
| C20 | C21 | C16 | H12 | 180.0° | 179.9° |
| C21 | C20 | C19 | H11 | 180.0° | 179.7° |
| C20 | C21 | C16 | C1 | 173.8° | 180.0° |
| C20 | C21 | C16 | C17 | 0.9° | 0.3° |
| C21 | C20 | C19 | C18 | 0.5° | 0.3° |
| C21 | C20 | C19 | H13 | 179.4° | 180.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C16 | C1 | C17 | 174.8° | 179.7° |
| C21 | C16 | C1 | C2 | 166.2° | 0.3° |
| C21 | C16 | C17 | C18 | 1.7° | 0.3° |
| C21 | C16 | C17 | H10 | 178.3° | 179.7° |
| C16 | C21 | C20 | H11 | 179.9° | 179.7° |
| F | C14 | C15 | N5 | 179.7° | 180.0° |
| F | C14 | C15 | H9 | 0.3° | 0.3° |
| C20 | C19 | C18 | H13 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.2° | 0.3° |
| C20 | C19 | C18 | C22 | 178.0° | 179.6° |
| C19 | C20 | C21 | H12 | 179.8° | 180.0° |
| N4 | C11 | N3 | C10 | 10.2° | 179.7° |
| N4 | C11 | N3 | N5 | 176.8° | 179.8° |
| N4 | C11 | N5 | C15 | 0.4° | 0.2° |
| N4 | C11 | N3 | C9 | 161.9° | 59.3° |
| C14 | C15 | N5 | C11 | 0.1° | 0.0° |
| C14 | C15 | N5 | H9 | 180.0° | 179.7° |
| C16 | C1 | C2 | C3 | 173.9° | 180.0° |
| C1 | C16 | C17 | C18 | 173.2° | 180.0° |
| C16 | C1 | C2 | H1 | 6.1° | 0.0° |
| C1 | C16 | C17 | H10 | 6.8° | 0.0° |
| C1 | C16 | C21 | H12 | 6.1° | 0.0° |
| C16 | C1 | C | H14 | 6.7° | 0.2° |
| C2 | C1 | C16 | C17 | 8.5° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.4° | 180.0° |
| C2 | C1 | C | H14 | 178.7° | 179.9° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | C22 | 176.9° | 180.0° |
| C17 | C16 | C21 | H12 | 179.1° | 179.7° |
| N3 | C10 | C4 | H15 | 118.9° | 119.0° |
| N3 | C10 | C4 | H16 | 118.9° | 118.9° |
| N3 | C10 | C4 | C3 | 158.7° | 155.5° |
| C10 | N3 | C11 | C9 | 151.7° | 120.9° |
| C10 | N3 | C11 | N5 | 172.9° | 0.0° |
| N3 | C10 | C4 | C8 | 39.6° | 35.1° |
| N3 | C10 | C4 | N | 73.5° | 79.9° |
| C10 | N3 | C9 | C8 | 2.6° | 2.3° |
| N3 | C10 | H15 | H16 | 123.1° | 122.1° |
| C10 | N3 | C9 | H17 | 121.5° | 121.7° |
| C10 | N3 | C9 | H18 | 116.3° | 117.1° |
| C10 | C4 | C3 | C2 | 137.9° | 95.6° |
| C10 | C4 | C3 | C8 | 110.8° | 114.4° |
| C10 | C4 | C3 | N | 126.9° | 122.7° |
| C4 | C10 | N3 | C11 | 179.1° | 145.9° |
| C4 | C10 | N3 | C9 | 24.3° | 23.6° |
| C10 | C4 | C8 | N | 116.3° | 114.8° |
| C10 | C4 | C8 | C9 | 41.9° | 33.1° |
| C10 | C4 | C8 | C7 | 162.4° | 151.8° |
| C10 | C4 | N | C5 | 147.2° | 162.5° |
| C10 | C4 | C8 | H5 | 74.9° | 85.0° |
| C4 | C10 | H15 | H16 | 123.1° | 122.1° |
| C10 | C4 | N | H20 | 32.8° | 17.4° |
| C2 | C3 | C4 | C8 | 111.2° | 150.0° |
| C2 | C3 | C4 | N | 11.1° | 27.1° |
| C3 | C4 | C8 | N | 125.7° | 124.7° |
| C3 | C4 | C8 | C9 | 159.9° | 153.5° |
| C3 | C4 | C8 | C7 | 79.6° | 87.7° |
| C3 | C4 | N | C5 | 86.1° | 72.8° |
| C4 | C3 | C2 | H1 | 0.6° | 0.1° |
| C3 | C4 | C8 | H5 | 43.1° | 35.5° |
| C3 | C4 | C10 | H15 | 82.4° | 36.5° |
| C3 | C4 | C10 | H16 | 39.8° | 85.6° |
| C3 | C4 | N | H20 | 93.9° | 107.3° |
| C19 | C18 | C17 | C22 | 178.2° | 180.0° |
| C19 | C18 | C22 | N6 | 161.3° | 57.5° |
| C19 | C18 | C17 | H10 | 178.7° | 179.9° |
| C18 | C19 | C20 | H11 | 179.5° | 180.0° |
| N3 | C11 | N5 | C15 | 176.0° | 180.0° |
| C11 | N3 | C9 | C8 | 150.5° | 124.6° |
| C11 | N3 | C10 | H15 | 61.9° | 27.0° |
| C11 | N3 | C10 | H16 | 60.2° | 95.2° |
| C11 | N3 | C9 | H17 | 31.6° | 116.0° |
| C11 | N3 | C9 | H18 | 90.6° | 5.2° |
| N5 | C11 | N3 | C9 | 21.2° | 120.9° |
| C11 | N5 | C15 | H9 | 179.9° | 179.7° |
| C17 | C18 | C22 | N6 | 20.4° | 122.5° |
| C17 | C18 | C19 | H13 | 179.8° | 180.0° |
| N3 | C9 | C8 | C4 | 28.1° | 19.9° |
| N3 | C9 | C8 | H17 | 118.9° | 119.5° |
| N3 | C9 | C8 | H18 | 118.9° | 119.4° |
| N3 | C9 | C8 | C7 | 149.5° | 139.4° |
| N3 | C9 | C8 | H5 | 88.6° | 98.1° |
| C9 | N3 | C10 | H15 | 143.2° | 95.3° |
| C9 | N3 | C10 | H16 | 94.7° | 142.5° |
| N3 | C9 | H17 | H18 | 123.1° | 121.1° |
| C4 | C8 | C9 | C7 | 121.5° | 119.5° |
| C4 | C8 | C9 | H5 | 116.7° | 118.0° |
| C4 | C8 | C7 | H5 | 122.3° | 123.0° |
| C8 | C4 | N | C5 | 39.2° | 51.9° |
| C4 | C8 | C7 | O | 156.0° | 164.4° |
| C4 | C8 | C7 | N2 | 27.2° | 15.6° |
| C8 | C4 | C10 | H15 | 158.5° | 83.9° |
| C8 | C4 | C10 | H16 | 79.3° | 154.0° |
| C4 | C8 | C9 | H17 | 147.0° | 99.6° |
| C4 | C8 | C9 | H18 | 90.9° | 139.3° |
| C8 | C4 | N | H20 | 140.9° | 127.9° |
| N | C4 | C8 | C9 | 74.4° | 81.8° |
| N | C4 | C8 | C7 | 46.1° | 37.0° |
| C4 | N | C5 | H20 | 180.0° | 179.8° |
| C4 | N | C5 | N2 | 8.9° | 40.5° |
| C4 | N | C5 | N1 | 172.8° | 138.9° |
| N | C4 | C8 | H5 | 168.8° | 160.2° |
| N | C4 | C10 | H15 | 45.4° | 161.2° |
| N | C4 | C10 | H16 | 167.6° | 39.1° |
| C22 | C18 | C17 | H10 | 3.1° | 0.1° |
| C22 | C18 | C19 | H13 | 2.0° | 0.0° |
| C9 | C8 | C7 | H5 | 121.6° | 122.2° |
| C9 | C8 | C7 | O | 88.0° | 80.8° |
| C9 | C8 | C7 | N2 | 88.8° | 99.2° |
| C8 | C9 | H17 | H18 | 123.1° | 121.0° |
| C8 | C7 | O | N2 | 176.7° | 180.0° |
| C8 | C7 | N2 | C5 | 5.3° | 2.1° |
| C8 | C7 | N2 | C6 | 176.6° | 177.2° |
| C7 | C8 | C9 | H17 | 91.6° | 20.0° |
| C7 | C8 | C9 | H18 | 30.6° | 101.1° |
| N | C5 | N2 | C7 | 16.4° | 13.2° |
| N | C5 | N2 | N1 | 178.4° | 179.4° |
| N | C5 | N2 | C6 | 172.5° | 166.1° |
| N | C5 | N1 | H19 | 178.4° | 179.5° |
| O | C7 | N2 | C5 | 171.6° | 177.8° |
| O | C7 | N2 | C6 | 0.3° | 2.8° |
| O | C7 | C8 | H5 | 33.6° | 41.4° |
| C7 | N2 | C5 | C6 | 171.0° | 179.4° |
| C7 | N2 | C5 | N1 | 162.0° | 166.2° |
| C7 | N2 | C6 | H2 | 180.0° | 179.5° |
| C7 | N2 | C6 | H3 | 60.0° | 60.6° |
| C7 | N2 | C6 | H4 | 60.0° | 59.5° |
| N2 | C7 | C8 | H5 | 149.5° | 138.6° |
| C5 | N2 | C6 | H2 | 8.6° | 0.1° |
| C5 | N2 | C6 | H3 | 128.6° | 120.0° |
| C5 | N2 | C6 | H4 | 111.4° | 119.9° |
| N2 | C5 | N1 | H19 | 0.0° | 0.1° |
| N2 | C5 | N | H20 | 171.2° | 139.4° |
| N1 | C5 | N2 | C6 | 9.1° | 14.4° |
| N1 | C5 | N | H20 | 7.2° | 41.2° |
| N2 | C6 | H2 | H3 | 120.0° | 120.0° |
| N2 | C6 | H2 | H4 | 120.0° | 120.1° |
| N2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H2 | C6 | H3 | H4 | 120.0° | 119.9° |
| H5 | C8 | C9 | H17 | 30.3° | 142.4° |
| H5 | C8 | C9 | H18 | 152.4° | 21.3° |
| H6 | C13 | H7 | H8 | 120.0° | 120.0° |
| H11 | C20 | C21 | H12 | 0.2° | 0.3° |
| H11 | C20 | C19 | H13 | 0.5° | 0.3° |
