J95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | S4 | doub | 1.42Å | 1.42Å | |
| CL1 | C8 | sing | 1.74Å | 1.76Å | |
| S4 | N1 | sing | 1.66Å | 1.61Å | |
| S4 | O5 | doub | 1.42Å | 1.44Å | |
| S4 | C7 | sing | 1.76Å | 1.68Å | |
| C7 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.53Å | 1.56Å | |
| C11 | C10 | sing | 1.40Å | 1.48Å | Aromatic |
| C11 | C22 | sing | 1.47Å | 1.49Å | |
| C10 | N14 | sing | 1.39Å | 1.36Å | |
| O23 | C22 | doub | 1.22Å | 1.25Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C22 | N24 | sing | 1.35Å | 1.31Å | |
| N14 | C16 | sing | 1.47Å | 1.43Å | |
| C16 | C21 | sing | 1.53Å | 1.51Å | |
| C26 | C25 | sing | 1.53Å | 1.55Å | |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C16 | H24 | sing | 1.09Å | 1.10Å | |
| N14 | H25 | sing | 0.97Å | 1.00Å | |
| N24 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | S4 | N1 | 118.9° | 106.4° |
| O6 | S4 | O5 | 112.0° | 123.1° |
| O6 | S4 | C7 | 106.3° | 106.4° |
| CL1 | C8 | C7 | 118.4° | 119.8° |
| CL1 | C8 | C9 | 116.2° | 119.8° |
| N1 | S4 | O5 | 110.5° | 106.4° |
| N1 | S4 | C7 | 97.2° | 107.2° |
| S4 | N1 | H10 | 109.5° | 120.0° |
| S4 | N1 | H11 | 109.5° | 119.9° |
| O5 | S4 | C7 | 110.7° | 106.4° |
| S4 | C7 | C8 | 123.5° | 119.8° |
| S4 | C7 | C12 | 120.7° | 119.8° |
| C8 | C7 | C12 | 115.6° | 120.4° |
| C7 | C8 | C9 | 125.1° | 120.4° |
| C7 | C12 | C11 | 120.9° | 119.9° |
| C7 | C12 | H1 | 119.6° | 120.1° |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C8 | C9 | H12 | 120.3° | 120.0° |
| C28 | C27 | C26 | 110.0° | 109.5° |
| C28 | C27 | H19 | 109.3° | 109.5° |
| C28 | C27 | H20 | 109.3° | 109.5° |
| C27 | C28 | H21 | 109.5° | 109.5° |
| C27 | C28 | H22 | 109.5° | 109.5° |
| C27 | C28 | H23 | 109.5° | 109.5° |
| C18 | C17 | C16 | 112.1° | 109.5° |
| C17 | C18 | C19 | 108.6° | 109.5° |
| C18 | C17 | H2 | 108.8° | 109.5° |
| C18 | C17 | H3 | 108.8° | 109.5° |
| C17 | C18 | H4 | 109.7° | 109.5° |
| C17 | C18 | H5 | 109.7° | 109.5° |
| C17 | C16 | N14 | 113.0° | 109.5° |
| C17 | C16 | C21 | 107.2° | 109.4° |
| C16 | C17 | H2 | 108.8° | 109.4° |
| C16 | C17 | H3 | 108.8° | 109.5° |
| C17 | C16 | H24 | 109.1° | 109.5° |
| C18 | C19 | C20 | 107.8° | 109.5° |
| C19 | C18 | H4 | 109.7° | 109.5° |
| C19 | C18 | H5 | 109.7° | 109.4° |
| C18 | C19 | H6 | 109.9° | 109.5° |
| C18 | C19 | H7 | 109.9° | 109.5° |
| C9 | C10 | C11 | 116.5° | 119.7° |
| C9 | C10 | N14 | 122.2° | 120.2° |
| C10 | C9 | H12 | 120.2° | 119.9° |
| C12 | C11 | C10 | 121.9° | 119.6° |
| C12 | C11 | C22 | 116.1° | 120.2° |
| C11 | C12 | H1 | 119.5° | 120.0° |
| C27 | C26 | C25 | 118.2° | 109.5° |
| C27 | C26 | H17 | 107.3° | 109.5° |
| C27 | C26 | H18 | 107.2° | 109.5° |
| C26 | C27 | H19 | 109.3° | 109.4° |
| C26 | C27 | H20 | 109.4° | 109.5° |
| C10 | C11 | C22 | 121.9° | 120.2° |
| C11 | C10 | N14 | 121.0° | 120.1° |
| C11 | C22 | O23 | 117.8° | 120.0° |
| C11 | C22 | N24 | 118.0° | 120.0° |
| C10 | N14 | C16 | 124.3° | 120.0° |
| C10 | N14 | H25 | 105.7° | 120.0° |
| O23 | C22 | N24 | 124.2° | 120.0° |
| C19 | C20 | C21 | 109.2° | 109.5° |
| C20 | C19 | H6 | 109.9° | 109.4° |
| C20 | C19 | H7 | 109.9° | 109.5° |
| C19 | C20 | H8 | 109.6° | 109.4° |
| C19 | C20 | H9 | 109.6° | 109.4° |
| C22 | N24 | C25 | 122.1° | 120.0° |
| C22 | N24 | H26 | 119.0° | 120.0° |
| N14 | C16 | C21 | 107.7° | 109.4° |
| N14 | C16 | H24 | 110.4° | 109.5° |
| C16 | N14 | H25 | 105.6° | 120.1° |
| C16 | C21 | C20 | 105.2° | 109.5° |
| C16 | C21 | H13 | 110.5° | 109.5° |
| C16 | C21 | H14 | 110.5° | 109.5° |
| C21 | C16 | H24 | 109.3° | 109.5° |
| C26 | C25 | N24 | 114.2° | 109.5° |
| C26 | C25 | H15 | 108.2° | 109.5° |
| C26 | C25 | H16 | 108.3° | 109.5° |
| C25 | C26 | H17 | 107.2° | 109.5° |
| C25 | C26 | H18 | 107.3° | 109.5° |
| N24 | C25 | H15 | 108.3° | 109.5° |
| N24 | C25 | H16 | 108.3° | 109.4° |
| C25 | N24 | H26 | 119.0° | 120.0° |
| C21 | C20 | H8 | 109.5° | 109.5° |
| C21 | C20 | H9 | 109.5° | 109.5° |
| C20 | C21 | H13 | 110.5° | 109.4° |
| C20 | C21 | H14 | 110.5° | 109.4° |
| H2 | C17 | H3 | 109.5° | 109.4° |
| H4 | C18 | H5 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.4° |
| H10 | N1 | H11 | 109.5° | 120.1° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H17 | C26 | H18 | 109.5° | 109.5° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H21 | C28 | H22 | 109.4° | 109.5° |
| H21 | C28 | H23 | 109.5° | 109.5° |
| H22 | C28 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | S4 | N1 | O5 | 131.4° | 132.9° |
| O6 | S4 | N1 | C7 | 113.2° | 113.5° |
| O6 | S4 | O5 | C7 | 118.5° | 122.9° |
| O6 | S4 | C7 | C8 | 68.3° | 178.6° |
| O6 | S4 | C7 | C12 | 117.6° | 1.5° |
| O6 | S4 | N1 | H10 | 180.0° | 23.5° |
| O6 | S4 | N1 | H11 | 60.0° | 156.4° |
| CL1 | C8 | C7 | S4 | 6.7° | 0.0° |
| CL1 | C8 | C7 | C9 | 173.9° | 179.5° |
| CL1 | C8 | C7 | C12 | 178.9° | 179.9° |
| CL1 | C8 | C9 | C10 | 179.9° | 179.8° |
| CL1 | C8 | C9 | H12 | 0.1° | 0.3° |
| N1 | S4 | O5 | C7 | 106.6° | 114.1° |
| N1 | S4 | C7 | C8 | 168.6° | 65.0° |
| N1 | S4 | C7 | C12 | 5.5° | 115.0° |
| S4 | N1 | H10 | H11 | 120.0° | 179.9° |
| O5 | S4 | C7 | C8 | 53.5° | 48.5° |
| O5 | S4 | C7 | C12 | 120.6° | 131.4° |
| O5 | S4 | N1 | H10 | 48.6° | 156.4° |
| O5 | S4 | N1 | H11 | 71.4° | 23.5° |
| S4 | C7 | C8 | C12 | 174.4° | 179.9° |
| S4 | C7 | C8 | C9 | 179.3° | 179.5° |
| S4 | C7 | C12 | C11 | 178.7° | 180.0° |
| S4 | C7 | C12 | H1 | 1.3° | 0.3° |
| C7 | S4 | N1 | H10 | 66.8° | 90.0° |
| C7 | S4 | N1 | H11 | 173.2° | 90.0° |
| C7 | C8 | C9 | C10 | 5.9° | 0.8° |
| C8 | C7 | C12 | C11 | 4.1° | 0.0° |
| C8 | C7 | C12 | H1 | 175.8° | 179.8° |
| C7 | C8 | C9 | H12 | 174.1° | 179.7° |
| C12 | C7 | C8 | C9 | 5.0° | 0.5° |
| C7 | C12 | C11 | H1 | 180.0° | 179.7° |
| C7 | C12 | C11 | C10 | 4.5° | 0.3° |
| C7 | C12 | C11 | C22 | 176.8° | 179.7° |
| C8 | C9 | C10 | H12 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 5.5° | 0.5° |
| C8 | C9 | C10 | N14 | 178.8° | 180.0° |
| C28 | C27 | C26 | H19 | 120.1° | 120.0° |
| C28 | C27 | C26 | H20 | 120.1° | 120.0° |
| C28 | C27 | C26 | C25 | 87.2° | NaN° |
| C28 | C27 | C26 | H17 | 151.5° | 60.0° |
| C28 | C27 | C26 | H18 | 34.0° | 60.0° |
| C28 | C27 | H19 | H20 | 119.7° | 120.0° |
| C27 | C28 | H21 | H22 | 120.0° | 120.0° |
| C27 | C28 | H21 | H23 | 120.0° | 120.0° |
| C27 | C28 | H22 | H23 | 120.0° | 120.0° |
| C18 | C17 | C16 | H2 | 120.4° | 120.0° |
| C18 | C17 | C16 | H3 | 120.4° | 120.1° |
| C17 | C18 | C19 | H4 | 119.9° | 120.0° |
| C17 | C18 | C19 | H5 | 119.9° | 120.0° |
| C17 | C18 | C19 | C20 | 57.2° | 59.9° |
| C18 | C17 | C16 | N14 | 179.4° | 180.0° |
| C18 | C17 | C16 | C21 | 60.9° | 60.1° |
| C18 | C17 | H2 | H3 | 118.8° | 120.0° |
| C17 | C18 | H4 | H5 | 120.4° | 120.0° |
| C17 | C18 | C19 | H6 | 62.6° | 60.0° |
| C17 | C18 | C19 | H7 | 177.0° | 180.0° |
| C18 | C17 | C16 | H24 | 57.4° | 60.0° |
| C16 | C17 | C18 | C19 | 56.5° | 60.0° |
| C17 | C16 | N14 | C10 | 81.8° | 155.0° |
| C17 | C16 | N14 | C21 | 118.2° | 119.9° |
| C17 | C16 | N14 | H24 | 122.5° | 120.0° |
| C17 | C16 | C21 | H24 | 118.1° | 120.0° |
| C17 | C16 | C21 | C20 | 64.5° | 60.1° |
| C16 | C17 | H2 | H3 | 118.8° | 120.0° |
| C16 | C17 | C18 | H4 | 176.3° | 180.0° |
| C16 | C17 | C18 | H5 | 63.4° | 59.9° |
| C17 | C16 | C21 | H13 | 176.2° | 60.0° |
| C17 | C16 | C21 | H14 | 54.8° | 180.0° |
| C17 | C16 | N14 | H25 | 156.2° | 25.0° |
| C18 | C19 | C20 | H6 | 119.7° | 120.0° |
| C18 | C19 | C20 | H7 | 119.8° | 120.0° |
| C18 | C19 | C20 | C21 | 65.6° | 60.0° |
| C19 | C18 | C17 | H2 | 176.8° | 180.0° |
| C19 | C18 | C17 | H3 | 63.9° | 60.1° |
| C19 | C18 | H4 | H5 | 120.4° | 120.0° |
| C18 | C19 | H6 | H7 | 120.7° | 120.0° |
| C18 | C19 | C20 | H8 | 174.4° | 180.0° |
| C18 | C19 | C20 | H9 | 54.3° | 60.1° |
| C9 | C10 | C11 | C12 | 5.0° | 0.0° |
| C9 | C10 | C11 | N14 | 173.5° | 179.4° |
| C9 | C10 | C11 | C22 | 176.3° | 179.9° |
| C9 | C10 | N14 | C16 | 2.0° | 5.3° |
| C9 | C10 | N14 | H25 | 124.0° | 174.7° |
| C12 | C11 | C10 | C22 | 178.6° | 179.9° |
| C12 | C11 | C10 | N14 | 178.5° | 179.5° |
| C12 | C11 | C22 | O23 | 131.5° | 174.2° |
| C12 | C11 | C22 | N24 | 50.2° | 5.8° |
| C27 | C26 | C25 | H17 | 121.3° | 120.0° |
| C27 | C26 | C25 | H18 | 121.2° | 120.0° |
| C27 | C26 | C25 | N24 | 13.8° | 180.0° |
| C27 | C26 | C25 | H15 | 134.5° | 60.0° |
| C27 | C26 | C25 | H16 | 106.9° | 60.0° |
| C27 | C26 | H17 | H18 | 116.0° | 120.0° |
| C26 | C27 | H19 | H20 | 119.8° | 120.0° |
| C26 | C27 | C28 | H21 | 180.0° | 60.0° |
| C26 | C27 | C28 | H22 | 60.0° | 60.0° |
| C26 | C27 | C28 | H23 | 60.0° | 180.0° |
| C10 | C11 | C22 | O23 | 49.8° | 5.9° |
| C10 | C11 | C22 | N24 | 128.5° | 174.1° |
| C11 | C10 | N14 | C16 | 175.1° | 175.2° |
| C10 | C11 | C12 | H1 | 175.5° | 180.0° |
| C11 | C10 | C9 | H12 | 174.5° | 180.0° |
| C11 | C10 | N14 | H25 | 62.9° | 4.7° |
| C22 | C11 | C10 | N14 | 2.9° | 0.6° |
| C11 | C22 | O23 | N24 | 178.2° | 179.9° |
| C11 | C22 | N24 | C25 | 175.2° | 180.0° |
| C22 | C11 | C12 | H1 | 3.2° | 0.1° |
| C11 | C22 | N24 | H26 | 4.8° | 0.1° |
| C10 | N14 | C16 | H25 | 122.0° | 180.0° |
| C10 | N14 | C16 | C21 | 160.0° | 85.0° |
| N14 | C10 | C9 | H12 | 1.2° | 0.5° |
| C10 | N14 | C16 | H24 | 40.7° | 35.0° |
| O23 | C22 | N24 | C25 | 3.0° | 0.1° |
| O23 | C22 | N24 | H26 | 177.0° | 180.0° |
| C19 | C20 | C21 | C16 | 69.4° | 60.0° |
| C19 | C20 | C21 | H8 | 120.0° | 120.0° |
| C19 | C20 | C21 | H9 | 120.0° | 120.0° |
| C20 | C19 | C18 | H4 | 177.0° | 180.0° |
| C20 | C19 | C18 | H5 | 62.7° | 60.0° |
| C20 | C19 | H6 | H7 | 120.8° | 120.0° |
| C19 | C20 | H8 | H9 | 120.1° | 119.9° |
| C19 | C20 | C21 | H13 | 171.3° | 60.0° |
| C19 | C20 | C21 | H14 | 50.0° | 180.0° |
| C22 | N24 | C25 | C26 | 87.7° | 180.0° |
| C22 | N24 | C25 | H26 | 180.0° | 179.9° |
| C22 | N24 | C25 | H15 | 151.7° | 59.9° |
| C22 | N24 | C25 | H16 | 33.0° | 60.1° |
| N14 | C16 | C21 | H24 | 120.0° | 120.0° |
| N14 | C16 | C21 | C20 | 173.6° | 180.0° |
| N14 | C16 | C17 | H2 | 60.3° | 60.0° |
| N14 | C16 | C17 | H3 | 58.9° | 59.9° |
| N14 | C16 | C21 | H13 | 54.3° | 60.0° |
| N14 | C16 | C21 | H14 | 67.0° | 60.1° |
| C16 | C21 | C20 | H13 | 119.3° | 120.1° |
| C16 | C21 | C20 | H14 | 119.3° | 120.0° |
| C21 | C16 | C17 | H2 | 178.8° | 179.9° |
| C21 | C16 | C17 | H3 | 59.6° | 60.0° |
| C16 | C21 | C20 | H8 | 170.7° | 180.0° |
| C16 | C21 | C20 | H9 | 50.6° | 60.0° |
| C16 | C21 | H13 | H14 | 122.0° | 120.0° |
| C21 | C16 | N14 | H25 | 38.0° | 94.9° |
| C26 | C25 | N24 | H15 | 120.7° | 120.0° |
| C26 | C25 | N24 | H16 | 120.7° | 120.0° |
| C26 | C25 | H15 | H16 | 117.8° | 120.0° |
| C25 | C26 | H17 | H18 | 116.1° | 120.0° |
| C25 | C26 | C27 | H19 | 32.8° | 60.0° |
| C25 | C26 | C27 | H20 | 152.7° | 60.0° |
| C26 | C25 | N24 | H26 | 92.3° | 0.0° |
| N24 | C25 | H15 | H16 | 117.9° | 120.0° |
| N24 | C25 | C26 | H17 | 107.5° | 60.0° |
| N24 | C25 | C26 | H18 | 135.0° | 60.0° |
| C21 | C20 | C19 | H6 | 54.1° | 60.0° |
| C21 | C20 | C19 | H7 | 174.6° | 180.0° |
| C21 | C20 | H8 | H9 | 120.1° | 120.1° |
| C20 | C21 | H13 | H14 | 122.0° | 120.0° |
| C20 | C21 | C16 | H24 | 53.6° | 60.0° |
| H2 | C17 | C18 | H4 | 63.3° | 60.0° |
| H2 | C17 | C18 | H5 | 57.0° | 60.0° |
| H2 | C17 | C16 | H24 | 63.0° | 60.0° |
| H3 | C17 | C18 | H4 | 55.9° | 60.0° |
| H3 | C17 | C18 | H5 | 176.2° | 180.0° |
| H3 | C17 | C16 | H24 | 177.8° | 180.0° |
| H4 | C18 | C19 | H6 | 57.3° | 60.0° |
| H4 | C18 | C19 | H7 | 63.2° | 60.0° |
| H5 | C18 | C19 | H6 | 177.6° | 180.0° |
| H5 | C18 | C19 | H7 | 57.1° | 60.0° |
| H6 | C19 | C20 | H8 | 65.8° | 60.0° |
| H6 | C19 | C20 | H9 | 174.1° | 180.0° |
| H7 | C19 | C20 | H8 | 54.7° | 59.9° |
| H7 | C19 | C20 | H9 | 65.4° | 60.0° |
| H8 | C20 | C21 | H13 | 51.3° | 59.9° |
| H8 | C20 | C21 | H14 | 70.0° | 60.0° |
| H9 | C20 | C21 | H13 | 68.7° | 180.0° |
| H9 | C20 | C21 | H14 | 169.9° | 60.0° |
| H13 | C21 | C16 | H24 | 65.7° | 180.0° |
| H14 | C21 | C16 | H24 | 172.9° | 60.0° |
| H15 | C25 | C26 | H17 | 13.2° | 60.0° |
| H15 | C25 | C26 | H18 | 104.3° | 180.0° |
| H15 | C25 | N24 | H26 | 28.4° | 120.0° |
| H16 | C25 | C26 | H17 | 131.8° | 180.0° |
| H16 | C25 | C26 | H18 | 14.3° | 60.0° |
| H16 | C25 | N24 | H26 | 147.0° | 120.0° |
| H17 | C26 | C27 | H19 | 88.4° | 180.0° |
| H17 | C26 | C27 | H20 | 31.4° | 60.0° |
| H18 | C26 | C27 | H19 | 154.1° | 60.0° |
| H18 | C26 | C27 | H20 | 86.1° | 180.0° |
| H19 | C27 | C28 | H21 | 59.9° | 179.9° |
| H19 | C27 | C28 | H22 | 60.1° | 59.9° |
| H19 | C27 | C28 | H23 | 179.9° | 60.0° |
| H20 | C27 | C28 | H21 | 59.9° | 60.0° |
| H20 | C27 | C28 | H22 | 179.9° | 180.0° |
| H20 | C27 | C28 | H23 | 60.1° | 60.0° |
| H21 | C28 | H22 | H23 | 120.0° | 120.0° |
| H24 | C16 | N14 | H25 | 81.3° | 145.0° |
