41S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C28 | sing | 1.53Å | 1.52Å | |
| O9 | S7 | doub | 1.42Å | 1.44Å | |
| C7 | C28 | sing | 1.53Å | 1.52Å | |
| C28 | C1 | sing | 1.53Å | 1.52Å | |
| S7 | O8 | doub | 1.42Å | 1.44Å | |
| S7 | C10 | sing | 1.76Å | 1.60Å | |
| S7 | N6 | sing | 1.66Å | 1.52Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N6 | sing | 1.46Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O17 | sing | 1.36Å | 1.37Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| O17 | C3 | sing | 1.43Å | 1.43Å | |
| N6 | C18 | sing | 1.47Å | 1.46Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | F16 | sing | 1.35Å | 1.34Å | |
| C2 | N4 | sing | 1.35Å | 1.34Å | |
| C2 | O3 | doub | 1.21Å | 1.45Å | |
| N4 | O5 | sing | 1.42Å | 1.34Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C5 | sing | 1.53Å | 1.52Å | |
| C19 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C28 | C7 | 111.0° | 109.5° |
| C8 | C28 | C1 | 111.0° | 109.5° |
| C28 | C8 | H9 | 109.5° | 109.5° |
| C28 | C8 | H10 | 109.5° | 109.4° |
| C28 | C8 | H11 | 109.5° | 109.5° |
| C8 | C28 | H18 | 107.9° | 109.4° |
| O9 | S7 | O8 | 109.5° | 123.2° |
| O9 | S7 | C10 | 109.4° | 106.4° |
| O9 | S7 | N6 | 109.5° | 106.4° |
| C7 | C28 | C1 | 111.0° | 109.5° |
| C28 | C7 | H6 | 109.5° | 109.4° |
| C28 | C7 | H7 | 109.4° | 109.5° |
| C28 | C7 | H8 | 109.5° | 109.5° |
| C7 | C28 | H18 | 107.9° | 109.5° |
| C28 | C1 | N6 | 105.0° | 109.5° |
| C28 | C1 | C2 | 109.4° | 109.5° |
| C28 | C1 | H1 | 109.8° | 109.4° |
| C1 | C28 | H18 | 107.9° | 109.5° |
| O8 | S7 | C10 | 109.5° | 106.4° |
| O8 | S7 | N6 | 109.5° | 106.4° |
| C10 | S7 | N6 | 109.5° | 107.2° |
| S7 | C10 | C11 | 120.0° | 119.9° |
| S7 | C10 | C15 | 120.0° | 120.0° |
| S7 | N6 | C1 | 122.7° | 120.1° |
| S7 | N6 | C18 | 122.6° | 120.0° |
| C11 | C10 | C15 | 120.0° | 120.1° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H12 | 120.0° | 120.1° |
| C10 | C15 | C14 | 119.9° | 120.2° |
| C10 | C15 | H14 | 120.1° | 119.9° |
| C11 | C12 | O17 | 120.0° | 120.1° |
| C11 | C12 | C13 | 120.1° | 119.8° |
| C12 | C11 | H12 | 120.0° | 120.0° |
| N6 | C1 | C2 | 111.6° | 109.5° |
| C1 | N6 | C18 | 114.7° | 120.0° |
| N6 | C1 | H1 | 110.8° | 109.5° |
| C1 | C2 | N4 | 119.7° | 120.0° |
| C1 | C2 | O3 | 123.2° | 120.0° |
| C2 | C1 | H1 | 110.1° | 109.4° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H13 | 119.9° | 120.0° |
| C14 | C15 | H14 | 120.0° | 119.9° |
| O17 | C12 | C13 | 120.0° | 120.1° |
| C12 | O17 | C3 | 120.0° | 117.0° |
| C12 | C13 | C14 | 120.0° | 119.9° |
| C12 | C13 | F16 | 120.0° | 120.1° |
| O17 | C3 | H2 | 109.5° | 109.5° |
| O17 | C3 | H3 | 109.5° | 109.5° |
| O17 | C3 | H4 | 109.5° | 109.5° |
| N6 | C18 | C19 | 105.0° | 109.5° |
| N6 | C18 | H16 | 110.6° | 109.5° |
| N6 | C18 | H17 | 110.6° | 109.5° |
| C14 | C13 | F16 | 120.0° | 120.0° |
| C13 | C14 | H13 | 120.0° | 120.0° |
| N4 | C2 | O3 | 117.2° | 120.0° |
| C2 | N4 | O5 | 117.9° | 120.0° |
| C2 | N4 | H19 | 121.0° | 120.0° |
| N4 | O5 | H5 | 109.5° | 114.0° |
| O5 | N4 | H19 | 121.1° | 120.0° |
| C18 | C19 | C5 | 111.0° | 109.5° |
| C18 | C19 | C6 | 111.0° | 109.5° |
| C18 | C19 | H15 | 107.9° | 109.5° |
| C19 | C18 | H16 | 110.5° | 109.5° |
| C19 | C18 | H17 | 110.6° | 109.5° |
| C5 | C19 | C6 | 111.0° | 109.4° |
| C5 | C19 | H15 | 107.9° | 109.4° |
| C19 | C5 | H20 | 109.5° | 109.5° |
| C19 | C5 | H21 | 109.5° | 109.5° |
| C19 | C5 | H22 | 109.5° | 109.5° |
| C6 | C19 | H15 | 107.9° | 109.5° |
| C19 | C6 | H23 | 109.5° | 109.5° |
| C19 | C6 | H24 | 109.5° | 109.5° |
| C19 | C6 | H25 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H2 | C3 | H4 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H11 | 109.5° | 109.5° |
| H10 | C8 | H11 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.5° | 109.5° |
| H20 | C5 | H22 | 109.4° | 109.5° |
| H21 | C5 | H22 | 109.5° | 109.4° |
| H23 | C6 | H24 | 109.4° | 109.4° |
| H23 | C6 | H25 | 109.4° | 109.5° |
| H24 | C6 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C28 | C7 | C1 | 124.0° | 120.0° |
| C8 | C28 | C7 | H18 | 118.0° | 120.0° |
| C8 | C28 | C1 | H18 | 118.0° | 120.0° |
| C8 | C28 | C1 | N6 | 65.1° | 47.7° |
| C8 | C28 | C1 | C2 | 174.9° | 167.7° |
| C8 | C28 | C1 | H1 | 53.9° | 72.3° |
| C8 | C28 | C7 | H6 | 180.0° | 65.3° |
| C8 | C28 | C7 | H7 | 60.0° | 174.8° |
| C8 | C28 | C7 | H8 | 60.0° | 54.7° |
| C28 | C8 | H9 | H10 | 120.0° | 120.0° |
| C28 | C8 | H9 | H11 | 120.0° | 120.0° |
| C28 | C8 | H10 | H11 | 120.0° | 120.0° |
| O9 | S7 | O8 | C10 | 120.0° | 122.9° |
| O9 | S7 | O8 | N6 | 120.0° | 122.9° |
| O9 | S7 | C10 | N6 | 120.0° | 113.5° |
| O9 | S7 | C10 | C11 | 102.1° | 156.5° |
| O9 | S7 | C10 | C15 | 78.0° | 23.2° |
| O9 | S7 | N6 | C1 | 26.0° | 23.5° |
| O9 | S7 | N6 | C18 | 154.0° | 156.5° |
| C7 | C28 | C1 | H18 | 118.0° | 120.0° |
| C7 | C28 | C1 | N6 | 170.9° | 72.3° |
| C7 | C28 | C1 | C2 | 50.9° | 47.7° |
| C7 | C28 | C1 | H1 | 70.0° | 167.7° |
| C28 | C7 | H6 | H7 | 120.0° | 120.0° |
| C28 | C7 | H6 | H8 | 120.0° | 120.0° |
| C28 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | C28 | C8 | H9 | 180.0° | 31.5° |
| C7 | C28 | C8 | H10 | 60.0° | 88.5° |
| C7 | C28 | C8 | H11 | 60.0° | 151.5° |
| C28 | C1 | N6 | S7 | 91.3° | 143.9° |
| C28 | C1 | N6 | C2 | 118.5° | 120.0° |
| C28 | C1 | N6 | H1 | 118.4° | 120.0° |
| C28 | C1 | C2 | H1 | 120.8° | 120.0° |
| C28 | C1 | N6 | C18 | 88.7° | 36.1° |
| C28 | C1 | C2 | N4 | 132.7° | 68.5° |
| C28 | C1 | C2 | O3 | 47.4° | 111.5° |
| C1 | C28 | C7 | H6 | 56.1° | 174.7° |
| C1 | C28 | C7 | H7 | 176.1° | 54.8° |
| C1 | C28 | C7 | H8 | 63.9° | 65.3° |
| C1 | C28 | C8 | H9 | 56.0° | 151.5° |
| C1 | C28 | C8 | H10 | 64.0° | 31.5° |
| C1 | C28 | C8 | H11 | 176.1° | 88.5° |
| O8 | S7 | C10 | N6 | 120.0° | 113.6° |
| O8 | S7 | C10 | C11 | 17.9° | 23.5° |
| O8 | S7 | C10 | C15 | 162.0° | 156.2° |
| O8 | S7 | N6 | C1 | 146.1° | 156.4° |
| O8 | S7 | N6 | C18 | 33.9° | 23.6° |
| S7 | C10 | C11 | C15 | 179.9° | 179.7° |
| S7 | C10 | C11 | C12 | 180.0° | 179.7° |
| C10 | S7 | N6 | C1 | 93.9° | 90.0° |
| S7 | C10 | C15 | C14 | 180.0° | 179.7° |
| C10 | S7 | N6 | C18 | 86.1° | 90.0° |
| S7 | C10 | C11 | H12 | 0.0° | 0.3° |
| S7 | C10 | C15 | H14 | 0.0° | 0.3° |
| N6 | S7 | C10 | C11 | 137.9° | 90.0° |
| N6 | S7 | C10 | C15 | 42.0° | 90.2° |
| S7 | N6 | C1 | C18 | 180.0° | 180.0° |
| S7 | N6 | C1 | C2 | 150.2° | 96.1° |
| S7 | N6 | C18 | C19 | 44.6° | 115.6° |
| S7 | N6 | C1 | H1 | 27.1° | 23.9° |
| S7 | N6 | C18 | H16 | 74.7° | 4.4° |
| S7 | N6 | C18 | H17 | 163.9° | 124.4° |
| C10 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | O17 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | H14 | 180.0° | 180.0° |
| C15 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | C11 | H12 | 180.0° | 180.0° |
| C10 | C15 | C14 | H13 | 179.9° | 180.0° |
| C11 | C12 | O17 | C13 | 179.9° | 179.9° |
| C11 | C12 | O17 | C3 | 18.2° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | F16 | 180.0° | 180.0° |
| N6 | C1 | C2 | H1 | 123.5° | 120.0° |
| N6 | C1 | C2 | N4 | 111.6° | 171.5° |
| N6 | C1 | C2 | O3 | 68.4° | 8.5° |
| C1 | N6 | C18 | C19 | 135.4° | 64.4° |
| C1 | N6 | C18 | H16 | 105.4° | 175.6° |
| C1 | N6 | C18 | H17 | 16.0° | 55.6° |
| N6 | C1 | C28 | H18 | 52.8° | 167.7° |
| C2 | C1 | N6 | C18 | 29.8° | 83.9° |
| C1 | C2 | N4 | O3 | 180.0° | 180.0° |
| C1 | C2 | N4 | O5 | 180.0° | 180.0° |
| C2 | C1 | C28 | H18 | 67.1° | 72.3° |
| C1 | C2 | N4 | H19 | 0.0° | 0.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | F16 | 180.0° | 180.0° |
| O17 | C12 | C13 | C14 | 180.0° | 180.0° |
| O17 | C12 | C13 | F16 | 0.0° | 0.0° |
| C12 | O17 | C3 | H2 | 180.0° | 60.0° |
| C12 | O17 | C3 | H3 | 60.0° | 180.0° |
| C12 | O17 | C3 | H4 | 60.0° | 60.0° |
| O17 | C12 | C11 | H12 | 0.1° | 0.0° |
| C13 | C12 | O17 | C3 | 161.9° | 180.0° |
| C12 | C13 | C14 | F16 | 180.0° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| O17 | C3 | H2 | H3 | 120.0° | 120.0° |
| O17 | C3 | H2 | H4 | 120.0° | 120.0° |
| O17 | C3 | H3 | H4 | 120.0° | 120.0° |
| N6 | C18 | C19 | H16 | 119.3° | 120.0° |
| N6 | C18 | C19 | H17 | 119.3° | 120.0° |
| N6 | C18 | C19 | C5 | 141.2° | 67.9° |
| N6 | C18 | C19 | C6 | 94.8° | 172.1° |
| C18 | N6 | C1 | H1 | 152.9° | 156.1° |
| N6 | C18 | C19 | H15 | 23.2° | 52.1° |
| N6 | C18 | H16 | H17 | 122.1° | 120.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| F16 | C13 | C14 | H13 | 0.0° | 0.0° |
| C2 | N4 | O5 | H19 | 180.0° | 180.0° |
| N4 | C2 | C1 | H1 | 11.9° | 51.5° |
| C2 | N4 | O5 | H5 | 0.0° | 180.0° |
| O3 | C2 | N4 | O5 | 0.1° | 0.1° |
| O3 | C2 | C1 | H1 | 168.2° | 128.5° |
| O3 | C2 | N4 | H19 | 180.0° | 180.0° |
| C18 | C19 | C5 | C6 | 124.0° | 120.0° |
| C18 | C19 | C5 | H15 | 118.0° | 120.0° |
| C18 | C19 | C6 | H15 | 118.0° | 120.1° |
| C19 | C18 | H16 | H17 | 122.1° | 120.0° |
| C18 | C19 | C5 | H20 | 180.0° | 60.0° |
| C18 | C19 | C5 | H21 | 60.0° | 179.9° |
| C18 | C19 | C5 | H22 | 60.0° | 60.0° |
| C18 | C19 | C6 | H23 | 180.0° | 60.0° |
| C18 | C19 | C6 | H24 | 60.0° | 60.0° |
| C18 | C19 | C6 | H25 | 60.0° | 180.0° |
| C5 | C19 | C6 | H15 | 118.0° | 119.9° |
| C5 | C19 | C18 | H16 | 21.9° | 52.1° |
| C5 | C19 | C18 | H17 | 99.5° | 172.1° |
| C19 | C5 | H20 | H21 | 120.0° | 120.0° |
| C19 | C5 | H20 | H22 | 120.0° | 120.0° |
| C19 | C5 | H21 | H22 | 120.0° | 120.0° |
| C5 | C19 | C6 | H23 | 56.0° | 60.0° |
| C5 | C19 | C6 | H24 | 63.9° | 180.0° |
| C5 | C19 | C6 | H25 | 176.0° | 60.0° |
| C6 | C19 | C18 | H16 | 145.9° | 67.9° |
| C6 | C19 | C18 | H17 | 24.5° | 52.1° |
| C6 | C19 | C5 | H20 | 56.0° | 60.0° |
| C6 | C19 | C5 | H21 | 176.0° | 60.0° |
| C6 | C19 | C5 | H22 | 64.0° | 180.0° |
| C19 | C6 | H23 | H24 | 120.0° | 120.0° |
| C19 | C6 | H23 | H25 | 120.0° | 120.1° |
| C19 | C6 | H24 | H25 | 120.0° | 120.0° |
| H1 | C1 | C28 | H18 | 171.9° | 47.6° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
| H5 | O5 | N4 | H19 | 180.0° | 0.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
| H6 | C7 | C28 | H18 | 62.0° | 54.7° |
| H7 | C7 | C28 | H18 | 58.0° | 65.3° |
| H8 | C7 | C28 | H18 | 178.0° | 174.7° |
| H9 | C8 | H10 | H11 | 120.0° | 120.0° |
| H9 | C8 | C28 | H18 | 62.0° | 88.5° |
| H10 | C8 | C28 | H18 | 178.0° | 151.5° |
| H11 | C8 | C28 | H18 | 58.1° | 31.5° |
| H13 | C14 | C15 | H14 | 0.0° | 0.0° |
| H15 | C19 | C18 | H16 | 96.1° | 172.1° |
| H15 | C19 | C18 | H17 | 142.5° | 67.9° |
| H15 | C19 | C5 | H20 | 62.0° | 180.0° |
| H15 | C19 | C5 | H21 | 58.0° | 59.9° |
| H15 | C19 | C5 | H22 | 178.0° | 60.0° |
| H15 | C19 | C6 | H23 | 62.0° | 180.0° |
| H15 | C19 | C6 | H24 | 178.0° | 60.1° |
| H15 | C19 | C6 | H25 | 58.0° | 59.9° |
| H20 | C5 | H21 | H22 | 120.0° | 120.0° |
| H23 | C6 | H24 | H25 | 120.0° | 119.9° |
