60U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C10 | doub | 1.34Å | 1.39Å | Aromatic |
| C28 | C17 | sing | 1.51Å | 1.50Å | |
| C22 | N20 | trip | 1.14Å | 1.16Å | |
| C22 | C19 | sing | 1.43Å | 1.41Å | |
| C19 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
| C10 | S16 | sing | 1.71Å | 1.72Å | Aromatic |
| C10 | C1 | sing | 1.51Å | 1.49Å | |
| N12 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| N12 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C1 | sing | 1.55Å | 1.54Å | |
| C13 | N9 | sing | 1.48Å | 1.46Å | |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | N6 | sing | 1.47Å | 1.46Å | |
| C7 | N9 | sing | 1.39Å | 1.44Å | |
| C7 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| N9 | C14 | sing | 1.47Å | 1.44Å | |
| C15 | F25 | sing | 1.35Å | 1.34Å | |
| C15 | C11 | doub | 1.40Å | 1.36Å | Aromatic |
| C2 | C14 | sing | 1.54Å | 1.50Å | |
| C2 | C5 | sing | 1.49Å | 1.50Å | |
| N8 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | O27 | sing | 1.36Å | 1.38Å | |
| N6 | C4 | sing | 1.38Å | 1.37Å | |
| C5 | O24 | doub | 1.21Å | 1.22Å | |
| C5 | N3 | sing | 1.34Å | 1.38Å | |
| C29 | O27 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.51Å | |
| C4 | N3 | sing | 1.40Å | 1.38Å | |
| C4 | N21 | doub | 1.30Å | 1.30Å | |
| N3 | C26 | sing | 1.47Å | 1.45Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N21 | H7 | sing | 0.97Å | 1.00Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C30 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C23 | C19 | 112.7° | 113.3° |
| C23 | C18 | C10 | 113.4° | 115.1° |
| C23 | C18 | H5 | 123.3° | 122.4° |
| C18 | C23 | H9 | 123.6° | 123.3° |
| C23 | C19 | C22 | 128.2° | 125.5° |
| C23 | C19 | S16 | 110.7° | 109.1° |
| C19 | C23 | H9 | 123.7° | 123.4° |
| C18 | C10 | S16 | 109.6° | 111.0° |
| C18 | C10 | C1 | 130.6° | 124.5° |
| C10 | C18 | H5 | 123.3° | 122.5° |
| C28 | C17 | N12 | 118.8° | 120.4° |
| C28 | C17 | C15 | 119.0° | 120.4° |
| C17 | C28 | H13 | 109.5° | 109.5° |
| C17 | C28 | H14 | 109.5° | 109.5° |
| C17 | C28 | H15 | 109.4° | 109.4° |
| N20 | C22 | C19 | 174.9° | 180.0° |
| C22 | C19 | S16 | 121.1° | 125.4° |
| C19 | S16 | C10 | 93.6° | 91.5° |
| S16 | C10 | C1 | 119.8° | 124.4° |
| C10 | C1 | C13 | 117.8° | 112.3° |
| C10 | C1 | C2 | 109.2° | 112.3° |
| C10 | C1 | N6 | 112.5° | 112.1° |
| C17 | N12 | C7 | 117.9° | 120.9° |
| N12 | C17 | C15 | 122.2° | 119.2° |
| N12 | C7 | N9 | 121.2° | 119.2° |
| N12 | C7 | N8 | 122.6° | 121.7° |
| C17 | C15 | F25 | 124.0° | 120.8° |
| C17 | C15 | C11 | 116.7° | 118.5° |
| C1 | C13 | N9 | 101.4° | 105.2° |
| C13 | C1 | C2 | 101.4° | 102.2° |
| C13 | C1 | N6 | 106.3° | 108.1° |
| C1 | C13 | H1 | 111.4° | 110.4° |
| C1 | C13 | H2 | 111.4° | 110.3° |
| C13 | N9 | C7 | 128.2° | 111.0° |
| C13 | N9 | C14 | 114.5° | 108.5° |
| N9 | C13 | H1 | 111.5° | 110.3° |
| N9 | C13 | H2 | 111.4° | 110.3° |
| C2 | C1 | N6 | 108.8° | 109.4° |
| C1 | C2 | C14 | 108.1° | 103.9° |
| C1 | C2 | C5 | 115.4° | 111.5° |
| C1 | C2 | H6 | 108.5° | 110.2° |
| C1 | N6 | C4 | 123.3° | 117.6° |
| C1 | N6 | H21 | 118.3° | 121.2° |
| N9 | C7 | N8 | 116.1° | 119.2° |
| C7 | N9 | C14 | 115.3° | 111.0° |
| C7 | N8 | C11 | 118.5° | 120.7° |
| N9 | C14 | C2 | 102.3° | 107.4° |
| N9 | C14 | H3 | 111.2° | 109.8° |
| N9 | C14 | H4 | 111.2° | 110.0° |
| F25 | C15 | C11 | 119.3° | 120.8° |
| C15 | C11 | N8 | 122.0° | 119.0° |
| C15 | C11 | O27 | 116.6° | 120.4° |
| C14 | C2 | C5 | 107.4° | 110.4° |
| C2 | C14 | H3 | 111.2° | 109.8° |
| C2 | C14 | H4 | 111.2° | 109.9° |
| C14 | C2 | H6 | 108.7° | 110.2° |
| C2 | C5 | O24 | 119.2° | 118.1° |
| C2 | C5 | N3 | 116.4° | 123.8° |
| C5 | C2 | H6 | 108.7° | 110.5° |
| N8 | C11 | O27 | 121.2° | 120.5° |
| C11 | O27 | C29 | 107.8° | 117.0° |
| N6 | C4 | N3 | 117.7° | 117.0° |
| N6 | C4 | N21 | 121.3° | 121.7° |
| C4 | N6 | H21 | 118.4° | 121.2° |
| O24 | C5 | N3 | 124.4° | 118.1° |
| C5 | N3 | C4 | 124.4° | 120.7° |
| C5 | N3 | C26 | 115.9° | 119.6° |
| O27 | C29 | C30 | 107.7° | 109.5° |
| O27 | C29 | H16 | 109.9° | 109.5° |
| O27 | C29 | H17 | 109.9° | 109.5° |
| C30 | C29 | H16 | 109.9° | 109.5° |
| C30 | C29 | H17 | 109.9° | 109.4° |
| C29 | C30 | H18 | 109.5° | 109.5° |
| C29 | C30 | H19 | 109.4° | 109.5° |
| C29 | C30 | H20 | 109.4° | 109.5° |
| N3 | C4 | N21 | 121.0° | 121.3° |
| C4 | N3 | C26 | 119.6° | 119.7° |
| C4 | N21 | H7 | 112.0° | 120.0° |
| N3 | C26 | H10 | 109.5° | 109.4° |
| N3 | C26 | H11 | 109.5° | 109.4° |
| N3 | C26 | H12 | 109.5° | 109.5° |
| H1 | C13 | H2 | 109.5° | 110.3° |
| H3 | C14 | H4 | 109.5° | 109.8° |
| H10 | C26 | H11 | 109.5° | 109.5° |
| H10 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.5° | 109.5° |
| H13 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.4° |
| H18 | C30 | H19 | 109.5° | 109.5° |
| H18 | C30 | H20 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C23 | C19 | H9 | 180.0° | 179.7° |
| C23 | C18 | C10 | H5 | 180.0° | 180.0° |
| C18 | C23 | C19 | C22 | 177.4° | 179.9° |
| C18 | C23 | C19 | S16 | 0.8° | 0.5° |
| C23 | C18 | C10 | S16 | 0.0° | 0.0° |
| C23 | C18 | C10 | C1 | 178.1° | 179.7° |
| C19 | C23 | C18 | C10 | 0.5° | 0.3° |
| C23 | C19 | C22 | N20 | 120.0° | 11.0° |
| C23 | C19 | C22 | S16 | 178.0° | 179.5° |
| C23 | C19 | S16 | C10 | 0.7° | 0.4° |
| C19 | C23 | C18 | H5 | 179.5° | 179.7° |
| C18 | C10 | S16 | C19 | 0.4° | 0.3° |
| C18 | C10 | S16 | C1 | 178.4° | 179.7° |
| C18 | C10 | C1 | C13 | 50.9° | 91.7° |
| C18 | C10 | C1 | C2 | 63.9° | 153.8° |
| C18 | C10 | C1 | N6 | 175.1° | 30.2° |
| C10 | C18 | C23 | H9 | 179.5° | 179.9° |
| C28 | C17 | N12 | C15 | 179.1° | 180.0° |
| C28 | C17 | N12 | C7 | 179.3° | 179.7° |
| C28 | C17 | C15 | F25 | 2.5° | 0.0° |
| C28 | C17 | C15 | C11 | 178.2° | 180.0° |
| C17 | C28 | H13 | H14 | 120.0° | 120.0° |
| C17 | C28 | H13 | H15 | 120.0° | 119.9° |
| C17 | C28 | H14 | H15 | 120.0° | 119.9° |
| N20 | C22 | C19 | S16 | 58.0° | 168.5° |
| C22 | C19 | S16 | C10 | 177.6° | 180.0° |
| C22 | C19 | C23 | H9 | 2.6° | 0.2° |
| C19 | S16 | C10 | C1 | 178.0° | 180.0° |
| S16 | C19 | C23 | H9 | 179.2° | 179.8° |
| S16 | C10 | C1 | C13 | 131.1° | 88.6° |
| S16 | C10 | C1 | C2 | 114.1° | 25.8° |
| S16 | C10 | C1 | N6 | 6.9° | 149.5° |
| S16 | C10 | C18 | H5 | 179.9° | 179.9° |
| C10 | C1 | C13 | C2 | 119.0° | 120.5° |
| C10 | C1 | C13 | N6 | 127.3° | 124.1° |
| C10 | C1 | C13 | N9 | 152.2° | 155.6° |
| C10 | C1 | C2 | N6 | 123.2° | 125.1° |
| C10 | C1 | C2 | C14 | 157.8° | 153.5° |
| C10 | C1 | C2 | C5 | 82.0° | 87.6° |
| C10 | C1 | N6 | C4 | 83.8° | 72.7° |
| C10 | C1 | C13 | H1 | 33.5° | 36.6° |
| C10 | C1 | C13 | H2 | 89.1° | 85.5° |
| C1 | C10 | C18 | H5 | 1.9° | 0.2° |
| C10 | C1 | C2 | H6 | 40.1° | 35.4° |
| C10 | C1 | N6 | H21 | 96.1° | 107.3° |
| C17 | N12 | C7 | N9 | 178.7° | 179.7° |
| C17 | N12 | C7 | N8 | 0.1° | 0.3° |
| N12 | C17 | C15 | F25 | 178.4° | 180.0° |
| N12 | C17 | C15 | C11 | 0.9° | 0.0° |
| N12 | C17 | C28 | H13 | 0.0° | 90.0° |
| N12 | C17 | C28 | H14 | 120.0° | 30.0° |
| N12 | C17 | C28 | H15 | 120.0° | 150.0° |
| C7 | N12 | C17 | C15 | 0.2° | 0.2° |
| N12 | C7 | N9 | C13 | 3.3° | 179.9° |
| N12 | C7 | N9 | N8 | 178.9° | 180.0° |
| N12 | C7 | N9 | C14 | 159.2° | 59.1° |
| N12 | C7 | N8 | C11 | 1.1° | 0.0° |
| C17 | C15 | F25 | C11 | 179.3° | 180.0° |
| C17 | C15 | C11 | N8 | 2.2° | 0.3° |
| C17 | C15 | C11 | O27 | 177.6° | 180.0° |
| C15 | C17 | C28 | H13 | 179.2° | 90.0° |
| C15 | C17 | C28 | H14 | 60.8° | 150.0° |
| C15 | C17 | C28 | H15 | 59.1° | 30.0° |
| C1 | C13 | N9 | H1 | 118.7° | 119.0° |
| C1 | C13 | N9 | H2 | 118.7° | 119.0° |
| C13 | C1 | C2 | N6 | 111.8° | 114.4° |
| C1 | C13 | N9 | C7 | 172.5° | 145.8° |
| C1 | C13 | N9 | C14 | 24.8° | 23.6° |
| C13 | C1 | C2 | C14 | 32.8° | 33.0° |
| C13 | C1 | C2 | C5 | 153.0° | 151.9° |
| C13 | C1 | N6 | C4 | 145.8° | 163.1° |
| C1 | C13 | H1 | H2 | 123.7° | 122.2° |
| C13 | C1 | C2 | H6 | 84.9° | 85.0° |
| C13 | C1 | N6 | H21 | 34.2° | 16.9° |
| N9 | C13 | C1 | C2 | 33.2° | 35.1° |
| N9 | C13 | C1 | N6 | 80.5° | 80.3° |
| C13 | N9 | C7 | C14 | 162.6° | 120.8° |
| C13 | N9 | C7 | N8 | 175.5° | 0.1° |
| C13 | N9 | C14 | C2 | 4.7° | 2.3° |
| N9 | C13 | H1 | H2 | 123.7° | 122.0° |
| C13 | N9 | C14 | H3 | 114.2° | 121.7° |
| C13 | N9 | C14 | H4 | 123.5° | 117.3° |
| C1 | C2 | C14 | N9 | 18.3° | 19.8° |
| C1 | C2 | C14 | C5 | 125.0° | 119.6° |
| C1 | C2 | C14 | H6 | 117.5° | 118.0° |
| C1 | C2 | C5 | H6 | 122.0° | 122.9° |
| C2 | C1 | N6 | C4 | 37.3° | 52.6° |
| C1 | C2 | C5 | O24 | 159.5° | 164.3° |
| C1 | C2 | C5 | N3 | 23.5° | 15.7° |
| C2 | C1 | C13 | H1 | 85.5° | 83.9° |
| C2 | C1 | C13 | H2 | 151.9° | 154.0° |
| C1 | C2 | C14 | H3 | 137.2° | 99.6° |
| C1 | C2 | C14 | H4 | 100.5° | 139.5° |
| C2 | C1 | N6 | H21 | 142.7° | 127.4° |
| N6 | C1 | C2 | C14 | 79.0° | 81.4° |
| N6 | C1 | C2 | C5 | 41.1° | 37.5° |
| C1 | N6 | C4 | H21 | 180.0° | 180.0° |
| C1 | N6 | C4 | N3 | 12.3° | 41.2° |
| C1 | N6 | C4 | N21 | 167.5° | 138.8° |
| N6 | C1 | C13 | H1 | 160.8° | 160.8° |
| N6 | C1 | C13 | H2 | 38.2° | 38.6° |
| N6 | C1 | C2 | H6 | 163.3° | 160.6° |
| C7 | N9 | C14 | C2 | 169.7° | 124.6° |
| N9 | C7 | N8 | C11 | 180.0° | 180.0° |
| C7 | N9 | C13 | H1 | 68.8° | 26.8° |
| C7 | N9 | C13 | H2 | 53.9° | 95.2° |
| C7 | N9 | C14 | H3 | 50.9° | 116.1° |
| C7 | N9 | C14 | H4 | 71.4° | 5.0° |
| N8 | C7 | N9 | C14 | 21.9° | 120.9° |
| C7 | N8 | C11 | C15 | 2.3° | 0.3° |
| C7 | N8 | C11 | O27 | 177.6° | 180.0° |
| N9 | C14 | C2 | H3 | 118.8° | 119.4° |
| N9 | C14 | C2 | H4 | 118.8° | 119.7° |
| N9 | C14 | C2 | C5 | 143.4° | 139.5° |
| C14 | N9 | C13 | H1 | 93.9° | 95.4° |
| C14 | N9 | C13 | H2 | 143.5° | 142.6° |
| N9 | C14 | H3 | H4 | 123.3° | 121.1° |
| N9 | C14 | C2 | H6 | 99.2° | 98.2° |
| F25 | C15 | C11 | N8 | 177.1° | 179.8° |
| F25 | C15 | C11 | O27 | 1.7° | 0.0° |
| C15 | C11 | N8 | O27 | 175.2° | 179.8° |
| C15 | C11 | O27 | C29 | 130.1° | 180.0° |
| C14 | C2 | C5 | H6 | 117.4° | 122.2° |
| C14 | C2 | C5 | O24 | 79.9° | 80.7° |
| C14 | C2 | C5 | N3 | 97.0° | 99.2° |
| C2 | C14 | H3 | H4 | 123.3° | 121.0° |
| C2 | C5 | O24 | N3 | 176.7° | 179.9° |
| C2 | C5 | N3 | C4 | 4.2° | 2.7° |
| C2 | C5 | N3 | C26 | 173.9° | 177.6° |
| C5 | C2 | C14 | H3 | 97.8° | 20.1° |
| C5 | C2 | C14 | H4 | 24.5° | 100.9° |
| N8 | C11 | O27 | C29 | 54.4° | 0.3° |
| C11 | O27 | C29 | C30 | 158.9° | 180.0° |
| C11 | O27 | C29 | H16 | 39.2° | 60.0° |
| C11 | O27 | C29 | H17 | 81.3° | 60.0° |
| N6 | C4 | N3 | C5 | 11.0° | 14.2° |
| N6 | C4 | N3 | N21 | 179.8° | 180.0° |
| N6 | C4 | N3 | C26 | 167.1° | 166.1° |
| N6 | C4 | N21 | H7 | 179.8° | 180.0° |
| O24 | C5 | N3 | C4 | 172.6° | 177.3° |
| O24 | C5 | N3 | C26 | 9.3° | 2.4° |
| O24 | C5 | C2 | H6 | 37.5° | 41.4° |
| C5 | N3 | C4 | C26 | 178.0° | 179.7° |
| C5 | N3 | C4 | N21 | 169.3° | 165.8° |
| N3 | C5 | C2 | H6 | 145.5° | 138.6° |
| C5 | N3 | C26 | H10 | 180.0° | 179.7° |
| C5 | N3 | C26 | H11 | 60.0° | 59.7° |
| C5 | N3 | C26 | H12 | 60.0° | 60.3° |
| O27 | C29 | C30 | H16 | 119.7° | 120.1° |
| O27 | C29 | C30 | H17 | 119.7° | 120.0° |
| O27 | C29 | H16 | H17 | 120.8° | 120.0° |
| O27 | C29 | C30 | H18 | 180.0° | 60.0° |
| O27 | C29 | C30 | H19 | 60.0° | 60.0° |
| O27 | C29 | C30 | H20 | 60.0° | 180.0° |
| C30 | C29 | H16 | H17 | 120.8° | 119.9° |
| C29 | C30 | H18 | H19 | 120.0° | 120.0° |
| C29 | C30 | H18 | H20 | 120.0° | 120.1° |
| C29 | C30 | H19 | H20 | 120.0° | 120.0° |
| N3 | C4 | N21 | H7 | 0.0° | 0.0° |
| C4 | N3 | C26 | H10 | 1.8° | 0.0° |
| C4 | N3 | C26 | H11 | 118.2° | 120.0° |
| C4 | N3 | C26 | H12 | 121.8° | 120.0° |
| N3 | C4 | N6 | H21 | 167.7° | 138.8° |
| N21 | C4 | N3 | C26 | 12.7° | 13.9° |
| N21 | C4 | N6 | H21 | 12.5° | 41.2° |
| N3 | C26 | H10 | H11 | 120.0° | 120.0° |
| N3 | C26 | H10 | H12 | 120.0° | 120.0° |
| N3 | C26 | H11 | H12 | 120.0° | 120.0° |
| H3 | C14 | C2 | H6 | 19.6° | 142.4° |
| H4 | C14 | C2 | H6 | 142.0° | 21.4° |
| H5 | C18 | C23 | H9 | 0.5° | 0.0° |
| H10 | C26 | H11 | H12 | 120.0° | 120.0° |
| H13 | C28 | H14 | H15 | 120.0° | 120.1° |
| H16 | C29 | C30 | H18 | 60.3° | 180.0° |
| H16 | C29 | C30 | H19 | 179.7° | 60.1° |
| H16 | C29 | C30 | H20 | 59.8° | 59.9° |
| H17 | C29 | C30 | H18 | 60.3° | 60.0° |
| H17 | C29 | C30 | H19 | 59.7° | 180.0° |
| H17 | C29 | C30 | H20 | 179.7° | 60.0° |
| H18 | C30 | H19 | H20 | 120.0° | 120.0° |
