J8S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | sing | 1.47Å | 1.49Å | |
| C11 | N13 | sing | 1.35Å | 1.37Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | S6 | sing | 1.76Å | 1.77Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C25 | sing | 1.47Å | 1.45Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| S6 | C7 | sing | 1.81Å | 1.79Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | C24 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C23 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | C10 | 118.3° | 120.0° |
| O12 | C11 | N13 | 124.6° | 120.0° |
| C10 | C11 | N13 | 117.1° | 120.0° |
| C11 | C10 | C9 | 116.0° | 120.1° |
| C11 | C10 | C3 | 123.5° | 120.1° |
| C11 | N13 | C14 | 121.8° | 120.7° |
| C11 | N13 | C25 | 121.9° | 120.6° |
| C8 | C9 | C10 | 118.9° | 120.1° |
| C9 | C8 | C5 | 120.8° | 120.3° |
| C9 | C8 | H5 | 119.6° | 119.8° |
| C8 | C9 | H25 | 120.6° | 120.0° |
| C9 | C10 | C3 | 120.6° | 119.8° |
| C10 | C9 | H25 | 120.5° | 119.9° |
| C8 | C5 | C4 | 120.6° | 120.2° |
| C8 | C5 | S6 | 117.1° | 119.9° |
| C5 | C8 | H5 | 119.6° | 119.9° |
| C10 | C3 | O2 | 116.4° | 120.2° |
| C10 | C3 | C4 | 120.5° | 119.7° |
| N13 | C14 | C15 | 110.3° | 108.8° |
| C14 | N13 | C25 | 115.7° | 118.7° |
| N13 | C14 | H18 | 109.2° | 109.6° |
| N13 | C14 | H19 | 109.3° | 109.7° |
| C14 | C15 | C16 | 110.1° | 109.3° |
| C14 | C15 | H6 | 109.3° | 109.5° |
| C14 | C15 | H7 | 109.3° | 109.5° |
| C15 | C14 | H18 | 109.3° | 109.6° |
| C15 | C14 | H19 | 109.3° | 109.6° |
| C4 | C5 | S6 | 122.3° | 119.9° |
| C5 | C4 | C3 | 118.6° | 119.9° |
| C5 | C4 | H1 | 120.7° | 120.0° |
| C5 | S6 | C7 | 106.5° | 103.0° |
| O2 | C3 | C4 | 123.1° | 120.1° |
| C3 | O2 | C1 | 116.6° | 117.0° |
| C3 | C4 | H1 | 120.7° | 120.1° |
| N13 | C25 | C24 | 108.8° | 108.8° |
| N13 | C25 | H23 | 109.6° | 109.6° |
| N13 | C25 | H24 | 109.6° | 109.7° |
| O2 | C1 | H15 | 109.5° | 109.5° |
| O2 | C1 | H16 | 109.5° | 109.5° |
| O2 | C1 | H17 | 109.4° | 109.5° |
| S6 | C7 | H2 | 109.5° | 109.4° |
| S6 | C7 | H3 | 109.5° | 109.5° |
| S6 | C7 | H4 | 109.5° | 109.5° |
| C15 | C16 | C24 | 111.1° | 109.5° |
| C15 | C16 | C17 | 109.8° | 109.5° |
| C16 | C15 | H6 | 109.3° | 109.5° |
| C16 | C15 | H7 | 109.3° | 109.5° |
| C15 | C16 | H20 | 108.8° | 109.5° |
| C25 | C24 | C16 | 113.6° | 109.3° |
| C25 | C24 | H13 | 108.4° | 109.5° |
| C25 | C24 | H14 | 108.4° | 109.5° |
| C24 | C25 | H23 | 109.6° | 109.5° |
| C24 | C25 | H24 | 109.6° | 109.6° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C22 | C23 | C18 | 122.1° | 120.0° |
| C23 | C22 | H12 | 120.0° | 120.0° |
| C22 | C23 | H22 | 119.0° | 120.0° |
| C22 | C21 | C20 | 118.9° | 120.0° |
| C22 | C21 | H11 | 120.6° | 120.0° |
| C21 | C22 | H12 | 120.0° | 120.0° |
| C24 | C16 | C17 | 109.8° | 109.4° |
| C16 | C24 | H13 | 108.4° | 109.5° |
| C16 | C24 | H14 | 108.4° | 109.5° |
| C24 | C16 | H20 | 108.6° | 109.5° |
| C16 | C17 | C18 | 110.3° | 109.5° |
| C16 | C17 | H8 | 109.3° | 109.5° |
| C16 | C17 | H9 | 109.3° | 109.5° |
| C17 | C16 | H20 | 108.6° | 109.5° |
| C23 | C18 | C17 | 118.6° | 120.0° |
| C23 | C18 | C19 | 117.8° | 120.0° |
| C18 | C23 | H22 | 119.0° | 120.0° |
| C21 | C20 | C19 | 120.7° | 120.0° |
| C21 | C20 | H10 | 119.6° | 120.0° |
| C20 | C21 | H11 | 120.5° | 120.0° |
| C17 | C18 | C19 | 123.5° | 120.0° |
| C18 | C17 | H8 | 109.3° | 109.5° |
| C18 | C17 | H9 | 109.3° | 109.5° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C18 | C19 | H21 | 119.7° | 120.0° |
| C19 | C20 | H10 | 119.7° | 120.0° |
| C20 | C19 | H21 | 119.7° | 120.0° |
| H2 | C7 | H3 | 109.4° | 109.5° |
| H2 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.6° |
| H23 | C25 | H24 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | C10 | N13 | 176.4° | 180.0° |
| O12 | C11 | C10 | C9 | 58.8° | 126.1° |
| O12 | C11 | C10 | C3 | 121.0° | 53.9° |
| O12 | C11 | N13 | C14 | 9.4° | 174.2° |
| O12 | C11 | N13 | C25 | 179.5° | 5.8° |
| C11 | C10 | C9 | C8 | 179.0° | 179.7° |
| C11 | C10 | C9 | C3 | 179.9° | 179.9° |
| C10 | C11 | N13 | C14 | 174.4° | 5.8° |
| C11 | C10 | C3 | O2 | 1.1° | 0.1° |
| C11 | C10 | C3 | C4 | 179.6° | 180.0° |
| C10 | C11 | N13 | C25 | 4.4° | 174.2° |
| C11 | C10 | C9 | H25 | 1.0° | 0.1° |
| N13 | C11 | C10 | C9 | 117.6° | 53.9° |
| N13 | C11 | C10 | C3 | 62.5° | 126.1° |
| C11 | N13 | C14 | C25 | 170.7° | 180.0° |
| C11 | N13 | C14 | C15 | 129.7° | 126.3° |
| C11 | N13 | C25 | C24 | 133.4° | 126.4° |
| C11 | N13 | C14 | H18 | 110.1° | 6.6° |
| C11 | N13 | C14 | H19 | 9.6° | 113.8° |
| C11 | N13 | C25 | H23 | 13.5° | 113.9° |
| C11 | N13 | C25 | H24 | 106.8° | 6.5° |
| C8 | C9 | C10 | H25 | 180.0° | 179.8° |
| C9 | C8 | C5 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C3 | 1.1° | 0.3° |
| C9 | C8 | C5 | C4 | 0.1° | 0.0° |
| C9 | C8 | C5 | S6 | 179.5° | 180.0° |
| C10 | C9 | C8 | C5 | 0.9° | 0.3° |
| C9 | C10 | C3 | O2 | 178.7° | 180.0° |
| C9 | C10 | C3 | C4 | 0.5° | 0.0° |
| C10 | C9 | C8 | H5 | 179.0° | 179.8° |
| C8 | C5 | C4 | S6 | 179.6° | 180.0° |
| C8 | C5 | C4 | C3 | 0.5° | 0.3° |
| C8 | C5 | S6 | C7 | 173.6° | 0.0° |
| C8 | C5 | C4 | H1 | 179.6° | 180.0° |
| C5 | C8 | C9 | H25 | 179.1° | 180.0° |
| C10 | C3 | C4 | C5 | 0.3° | 0.3° |
| C10 | C3 | O2 | C4 | 179.2° | 180.0° |
| C10 | C3 | O2 | C1 | 170.0° | 180.0° |
| C10 | C3 | C4 | H1 | 179.7° | 180.0° |
| C3 | C10 | C9 | H25 | 178.9° | 180.0° |
| N13 | C14 | C15 | H18 | 120.1° | 119.8° |
| N13 | C14 | C15 | H19 | 120.1° | 119.9° |
| N13 | C14 | C15 | C16 | 55.4° | 54.7° |
| C14 | N13 | C25 | C24 | 56.0° | 53.6° |
| N13 | C14 | C15 | H6 | 175.5° | 174.6° |
| N13 | C14 | C15 | H7 | 64.7° | 65.3° |
| N13 | C14 | H18 | H19 | 119.6° | 120.4° |
| C14 | N13 | C25 | H23 | 175.9° | 66.1° |
| C14 | N13 | C25 | H24 | 63.9° | 173.5° |
| C15 | C14 | N13 | C25 | 59.6° | 53.6° |
| C14 | C15 | C16 | H6 | 120.1° | 119.9° |
| C14 | C15 | C16 | H7 | 120.1° | 120.0° |
| C14 | C15 | C16 | C24 | 52.4° | 61.4° |
| C14 | C15 | C16 | C17 | 174.0° | 178.6° |
| C14 | C15 | H6 | H7 | 119.7° | 120.1° |
| C15 | C14 | H18 | H19 | 119.6° | 120.3° |
| C14 | C15 | C16 | H20 | 67.1° | 58.6° |
| C5 | C4 | C3 | O2 | 179.5° | 179.7° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | S6 | C7 | 6.7° | 180.0° |
| C4 | C5 | C8 | H5 | 179.8° | 180.0° |
| S6 | C5 | C4 | C3 | 179.9° | 179.7° |
| S6 | C5 | C4 | H1 | 0.1° | 0.0° |
| C5 | S6 | C7 | H2 | 180.0° | 60.0° |
| C5 | S6 | C7 | H3 | 60.0° | 180.0° |
| C5 | S6 | C7 | H4 | 60.0° | 60.0° |
| S6 | C5 | C8 | H5 | 0.5° | 0.0° |
| O2 | C3 | C4 | H1 | 0.5° | 0.0° |
| C3 | O2 | C1 | H15 | 180.0° | 60.0° |
| C3 | O2 | C1 | H16 | 60.0° | 60.1° |
| C3 | O2 | C1 | H17 | 60.0° | 180.0° |
| C4 | C3 | O2 | C1 | 10.8° | 0.0° |
| N13 | C25 | C24 | H23 | 119.9° | 119.7° |
| N13 | C25 | C24 | H24 | 119.9° | 120.0° |
| N13 | C25 | C24 | C16 | 51.1° | 54.6° |
| N13 | C25 | C24 | H13 | 69.5° | 174.6° |
| N13 | C25 | C24 | H14 | 171.7° | 65.4° |
| C25 | N13 | C14 | H18 | 60.5° | 173.4° |
| C25 | N13 | C14 | H19 | 179.7° | 66.2° |
| N13 | C25 | H23 | H24 | 120.3° | 120.5° |
| O2 | C1 | H15 | H16 | 120.0° | 120.0° |
| O2 | C1 | H15 | H17 | 120.0° | 120.0° |
| O2 | C1 | H16 | H17 | 120.0° | 119.9° |
| S6 | C7 | H2 | H3 | 120.0° | 120.0° |
| S6 | C7 | H2 | H4 | 120.0° | 120.0° |
| S6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C15 | C16 | C24 | C25 | 51.5° | 61.4° |
| C15 | C16 | C24 | C17 | 121.6° | 120.0° |
| C15 | C16 | C24 | H20 | 119.7° | 120.0° |
| C15 | C16 | C17 | H20 | 118.9° | 120.0° |
| C15 | C16 | C17 | C18 | 57.5° | 175.0° |
| C16 | C15 | H6 | H7 | 119.7° | 120.1° |
| C15 | C16 | C17 | H8 | 62.6° | 55.0° |
| C15 | C16 | C17 | H9 | 177.6° | 64.9° |
| C15 | C16 | C24 | H13 | 69.1° | 178.7° |
| C15 | C16 | C24 | H14 | 172.1° | 58.6° |
| C16 | C15 | C14 | H18 | 64.7° | 174.5° |
| C16 | C15 | C14 | H19 | 175.5° | 65.2° |
| C25 | C24 | C16 | H13 | 120.6° | 119.9° |
| C25 | C24 | C16 | H14 | 120.6° | 120.0° |
| C25 | C24 | C16 | C17 | 173.1° | 178.6° |
| C25 | C24 | H13 | H14 | 118.1° | 120.0° |
| C25 | C24 | C16 | H20 | 68.2° | 58.6° |
| C24 | C25 | H23 | H24 | 120.3° | 120.3° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C22 | C23 | C18 | H22 | 180.0° | 179.6° |
| C23 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | C23 | C18 | C17 | 179.8° | 180.0° |
| C22 | C23 | C18 | C19 | 1.8° | 0.6° |
| C23 | C22 | C21 | H11 | 179.9° | 179.9° |
| C21 | C22 | C23 | C18 | 1.1° | 0.4° |
| C22 | C21 | C20 | H11 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H10 | 179.7° | 179.8° |
| C21 | C22 | C23 | H22 | 178.9° | 180.0° |
| C24 | C16 | C17 | H20 | 118.7° | 120.0° |
| C24 | C16 | C17 | C18 | 179.9° | 64.9° |
| C24 | C16 | C15 | H6 | 172.5° | 178.7° |
| C24 | C16 | C15 | H7 | 67.7° | 58.6° |
| C24 | C16 | C17 | H8 | 59.7° | 175.1° |
| C24 | C16 | C17 | H9 | 60.0° | 55.1° |
| C16 | C24 | H13 | H14 | 118.1° | 120.1° |
| C16 | C24 | C25 | H23 | 171.0° | 65.1° |
| C16 | C24 | C25 | H24 | 68.8° | 174.6° |
| C16 | C17 | C18 | C23 | 116.7° | 90.6° |
| C16 | C17 | C18 | H8 | 120.1° | 120.0° |
| C16 | C17 | C18 | H9 | 120.1° | 120.0° |
| C16 | C17 | C18 | C19 | 65.5° | 90.0° |
| C17 | C16 | C15 | H6 | 65.9° | 58.7° |
| C17 | C16 | C15 | H7 | 54.0° | 61.4° |
| C16 | C17 | H8 | H9 | 119.6° | 120.0° |
| C17 | C16 | C24 | H13 | 52.5° | 58.7° |
| C17 | C16 | C24 | H14 | 66.2° | 61.4° |
| C23 | C18 | C17 | C19 | 177.8° | 179.4° |
| C23 | C18 | C19 | C20 | 1.5° | 0.6° |
| C23 | C18 | C17 | H8 | 3.4° | 149.4° |
| C23 | C18 | C17 | H9 | 123.2° | 29.4° |
| C18 | C23 | C22 | H12 | 178.9° | 179.7° |
| C23 | C18 | C19 | H21 | 178.5° | 179.4° |
| C21 | C20 | C19 | C18 | 0.5° | 0.3° |
| C21 | C20 | C19 | H10 | 180.0° | 179.8° |
| C20 | C21 | C22 | H12 | 179.9° | 180.0° |
| C21 | C20 | C19 | H21 | 179.5° | 179.7° |
| C17 | C18 | C19 | C20 | 179.3° | 180.0° |
| C18 | C17 | H8 | H9 | 119.6° | 120.0° |
| C18 | C17 | C16 | H20 | 61.5° | 55.0° |
| C17 | C18 | C19 | H21 | 0.7° | 0.0° |
| C17 | C18 | C23 | H22 | 0.2° | 0.4° |
| C18 | C19 | C20 | H21 | 180.0° | 180.0° |
| C19 | C18 | C17 | H8 | 174.4° | 30.0° |
| C19 | C18 | C17 | H9 | 54.6° | 150.0° |
| C18 | C19 | C20 | H10 | 179.5° | 180.0° |
| C19 | C18 | C23 | H22 | 178.1° | 179.7° |
| C19 | C20 | C21 | H11 | 179.7° | 180.0° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C8 | C9 | H25 | 0.9° | 0.0° |
| H6 | C15 | C14 | H18 | 55.4° | 65.6° |
| H6 | C15 | C14 | H19 | 64.4° | 54.7° |
| H6 | C15 | C16 | H20 | 52.9° | 61.3° |
| H7 | C15 | C14 | H18 | 175.2° | 54.4° |
| H7 | C15 | C14 | H19 | 55.4° | 174.8° |
| H7 | C15 | C16 | H20 | 172.8° | 178.6° |
| H8 | C17 | C16 | H20 | 178.4° | 65.0° |
| H9 | C17 | C16 | H20 | 58.7° | 175.1° |
| H10 | C20 | C21 | H11 | 0.2° | 0.2° |
| H10 | C20 | C19 | H21 | 0.5° | 0.0° |
| H11 | C21 | C22 | H12 | 0.1° | 0.0° |
| H12 | C22 | C23 | H22 | 1.2° | 0.1° |
| H13 | C24 | C16 | H20 | 171.2° | 61.3° |
| H13 | C24 | C25 | H23 | 50.4° | 54.9° |
| H13 | C24 | C25 | H24 | 170.6° | 65.4° |
| H14 | C24 | C16 | H20 | 52.4° | 178.6° |
| H14 | C24 | C25 | H23 | 68.4° | 174.9° |
| H14 | C24 | C25 | H24 | 51.8° | 54.6° |
| H15 | C1 | H16 | H17 | 120.0° | 120.0° |
