J8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | N25 | sing | 1.47Å | 1.45Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| O24 | C23 | doub | 1.22Å | 1.21Å | |
| N25 | C23 | sing | 1.35Å | 1.34Å | |
| N1 | S4 | sing | 1.66Å | 1.60Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C23 | C11 | sing | 1.47Å | 1.49Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| O5 | S4 | doub | 1.42Å | 1.45Å | |
| C11 | C10 | sing | 1.40Å | 1.50Å | Aromatic |
| S4 | C7 | sing | 1.76Å | 1.66Å | |
| S4 | O6 | doub | 1.42Å | 1.42Å | |
| C7 | C8 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.75Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| S14 | C15 | sing | 1.81Å | 1.77Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.81Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N25 | H1 | sing | 0.97Å | 1.00Å | |
| C27 | H2 | sing | 1.09Å | 1.10Å | |
| C27 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C29 | H6 | sing | 1.09Å | 1.10Å | |
| C29 | H7 | sing | 1.09Å | 1.10Å | |
| C30 | H8 | sing | 1.09Å | 1.10Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C30 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C27 | C28 | 111.9° | 109.4° |
| C27 | N25 | C23 | 119.7° | 120.0° |
| C27 | N25 | H1 | 120.1° | 120.0° |
| N25 | C27 | H2 | 108.9° | 109.5° |
| N25 | C27 | H3 | 108.9° | 109.5° |
| C27 | C28 | C29 | 112.7° | 109.4° |
| C28 | C27 | H2 | 108.9° | 109.5° |
| C28 | C27 | H3 | 108.9° | 109.5° |
| C27 | C28 | H4 | 108.7° | 109.5° |
| C27 | C28 | H5 | 108.6° | 109.5° |
| O24 | C23 | N25 | 121.9° | 120.0° |
| O24 | C23 | C11 | 117.3° | 120.0° |
| N25 | C23 | C11 | 120.8° | 120.0° |
| C23 | N25 | H1 | 120.1° | 120.0° |
| N1 | S4 | O5 | 104.3° | 106.4° |
| N1 | S4 | C7 | 115.1° | 107.2° |
| N1 | S4 | O6 | 108.6° | 106.4° |
| S4 | N1 | H12 | 109.5° | 119.9° |
| S4 | N1 | H13 | 109.5° | 120.0° |
| C28 | C29 | C30 | 112.5° | 109.5° |
| C29 | C28 | H4 | 108.7° | 109.5° |
| C29 | C28 | H5 | 108.7° | 109.4° |
| C28 | C29 | H6 | 108.7° | 109.4° |
| C28 | C29 | H7 | 108.7° | 109.5° |
| C23 | C11 | C12 | 118.5° | 120.2° |
| C23 | C11 | C10 | 120.2° | 120.2° |
| C30 | C29 | H6 | 108.7° | 109.5° |
| C30 | C29 | H7 | 108.7° | 109.5° |
| C29 | C30 | H8 | 109.5° | 109.5° |
| C29 | C30 | H9 | 109.5° | 109.4° |
| C29 | C30 | H10 | 109.5° | 109.5° |
| C11 | C12 | C7 | 123.1° | 119.9° |
| C12 | C11 | C10 | 121.3° | 119.6° |
| C11 | C12 | H11 | 118.4° | 120.1° |
| C12 | C7 | S4 | 126.5° | 119.8° |
| C12 | C7 | C8 | 114.8° | 120.3° |
| C7 | C12 | H11 | 118.4° | 120.0° |
| O5 | S4 | C7 | 106.0° | 106.4° |
| O5 | S4 | O6 | 103.8° | 123.2° |
| C11 | C10 | S14 | 125.7° | 120.2° |
| C11 | C10 | C9 | 114.9° | 119.7° |
| C7 | S4 | O6 | 117.5° | 106.4° |
| S4 | C7 | C8 | 118.4° | 119.9° |
| C7 | C8 | C9 | 122.2° | 120.4° |
| C7 | C8 | CL1 | 118.8° | 119.8° |
| S14 | C10 | C9 | 119.3° | 120.2° |
| C10 | S14 | C15 | 111.9° | 103.0° |
| C10 | C9 | C8 | 123.5° | 120.0° |
| C10 | C9 | H14 | 118.2° | 120.0° |
| S14 | C15 | C16 | 112.9° | 109.4° |
| S14 | C15 | H15 | 108.6° | 109.5° |
| S14 | C15 | H16 | 108.6° | 109.5° |
| C9 | C8 | CL1 | 118.9° | 119.7° |
| C8 | C9 | H14 | 118.2° | 120.0° |
| C15 | C16 | C17 | 111.5° | 109.5° |
| C16 | C15 | H15 | 108.6° | 109.5° |
| C16 | C15 | H16 | 108.6° | 109.4° |
| C15 | C16 | H17 | 109.0° | 109.5° |
| C15 | C16 | H18 | 109.0° | 109.4° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | H22 | 120.0° | 120.0° |
| C19 | C18 | H23 | 119.7° | 120.0° |
| C18 | C17 | C16 | 120.7° | 120.0° |
| C18 | C17 | C22 | 118.5° | 120.0° |
| C17 | C18 | H23 | 119.7° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | H21 | 120.1° | 120.0° |
| C20 | C19 | H22 | 120.0° | 120.0° |
| C16 | C17 | C22 | 120.8° | 120.0° |
| C17 | C16 | H17 | 109.0° | 109.5° |
| C17 | C16 | H18 | 109.0° | 109.4° |
| C17 | C22 | C21 | 121.1° | 120.0° |
| C17 | C22 | H19 | 119.4° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H20 | 120.0° | 120.0° |
| C21 | C20 | H21 | 120.1° | 120.0° |
| C21 | C22 | H19 | 119.5° | 120.0° |
| C22 | C21 | H20 | 120.0° | 120.0° |
| H2 | C27 | H3 | 109.5° | 109.5° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H6 | C29 | H7 | 109.5° | 109.5° |
| H8 | C30 | H9 | 109.5° | 109.5° |
| H8 | C30 | H10 | 109.5° | 109.5° |
| H9 | C30 | H10 | 109.5° | 109.5° |
| H12 | N1 | H13 | 109.5° | 120.0° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C27 | C28 | H2 | 120.4° | 120.0° |
| N25 | C27 | C28 | H3 | 120.4° | 120.0° |
| C27 | N25 | C23 | O24 | 3.3° | 0.1° |
| C27 | N25 | C23 | H1 | 180.0° | 179.9° |
| N25 | C27 | C28 | C29 | 112.1° | 180.0° |
| C27 | N25 | C23 | C11 | 175.1° | 179.7° |
| N25 | C27 | H2 | H3 | 118.9° | 120.0° |
| N25 | C27 | C28 | H4 | 127.4° | 60.0° |
| N25 | C27 | C28 | H5 | 8.4° | 60.0° |
| C28 | C27 | N25 | C23 | 70.8° | 180.0° |
| C27 | C28 | C29 | H4 | 120.5° | 120.0° |
| C27 | C28 | C29 | H5 | 120.5° | 120.0° |
| C27 | C28 | C29 | C30 | 165.6° | 180.0° |
| C28 | C27 | N25 | H1 | 109.2° | 0.0° |
| C28 | C27 | H2 | H3 | 118.9° | 120.1° |
| C27 | C28 | H4 | H5 | 118.5° | 120.1° |
| C27 | C28 | C29 | H6 | 45.1° | 60.0° |
| C27 | C28 | C29 | H7 | 74.0° | 59.9° |
| O24 | C23 | N25 | C11 | 178.4° | 179.7° |
| O24 | C23 | C11 | C12 | 128.7° | 179.7° |
| O24 | C23 | C11 | C10 | 52.0° | 0.0° |
| O24 | C23 | N25 | H1 | 176.7° | 180.0° |
| N25 | C23 | C11 | C12 | 52.8° | 0.0° |
| N25 | C23 | C11 | C10 | 126.5° | 179.7° |
| C23 | N25 | C27 | H2 | 168.9° | 60.0° |
| C23 | N25 | C27 | H3 | 49.6° | 60.0° |
| N1 | S4 | C7 | C12 | 2.3° | 115.0° |
| N1 | S4 | O5 | C7 | 121.9° | 114.1° |
| N1 | S4 | O5 | O6 | 113.7° | 122.9° |
| N1 | S4 | C7 | O6 | 129.9° | 113.6° |
| N1 | S4 | C7 | C8 | 176.6° | 64.9° |
| S4 | N1 | H12 | H13 | 120.0° | 179.9° |
| C28 | C29 | C30 | H6 | 120.4° | 120.0° |
| C28 | C29 | C30 | H7 | 120.5° | 120.0° |
| C29 | C28 | C27 | H2 | 8.3° | 60.0° |
| C29 | C28 | C27 | H3 | 127.5° | 60.0° |
| C29 | C28 | H4 | H5 | 118.6° | 120.0° |
| C28 | C29 | H6 | H7 | 118.6° | 119.9° |
| C28 | C29 | C30 | H8 | 180.0° | 180.0° |
| C28 | C29 | C30 | H9 | 60.0° | 60.0° |
| C28 | C29 | C30 | H10 | 60.0° | 60.0° |
| C23 | C11 | C12 | C10 | 179.3° | 179.7° |
| C23 | C11 | C12 | C7 | 178.9° | 180.0° |
| C23 | C11 | C10 | S14 | 2.8° | 0.0° |
| C23 | C11 | C10 | C9 | 178.9° | 180.0° |
| C11 | C23 | N25 | H1 | 4.9° | 0.3° |
| C23 | C11 | C12 | H11 | 1.1° | 0.0° |
| C30 | C29 | C28 | H4 | 73.9° | 60.0° |
| C30 | C29 | C28 | H5 | 45.1° | 60.0° |
| C30 | C29 | H6 | H7 | 118.6° | 120.1° |
| C29 | C30 | H8 | H9 | 120.0° | 120.0° |
| C29 | C30 | H8 | H10 | 120.0° | 120.0° |
| C29 | C30 | H9 | H10 | 120.0° | 119.9° |
| C11 | C12 | C7 | H11 | 180.0° | 180.0° |
| C11 | C12 | C7 | S4 | 176.6° | 180.0° |
| C11 | C12 | C7 | C8 | 2.2° | 0.0° |
| C12 | C11 | C10 | S14 | 178.0° | 179.7° |
| C12 | C11 | C10 | C9 | 1.9° | 0.3° |
| C12 | C7 | S4 | O5 | 112.4° | 131.5° |
| C7 | C12 | C11 | C10 | 0.3° | 0.3° |
| C12 | C7 | S4 | C8 | 174.2° | 180.0° |
| C12 | C7 | S4 | O6 | 132.2° | 1.4° |
| C12 | C7 | C8 | C9 | 2.1° | 0.3° |
| C12 | C7 | C8 | CL1 | 178.8° | 180.0° |
| O5 | S4 | C7 | O6 | 115.4° | 132.9° |
| O5 | S4 | C7 | C8 | 61.9° | 48.6° |
| O5 | S4 | N1 | H12 | 180.0° | 113.6° |
| O5 | S4 | N1 | H13 | 60.0° | 66.5° |
| C11 | C10 | S14 | C9 | 176.0° | 180.0° |
| C11 | C10 | S14 | C15 | 163.7° | 180.0° |
| C11 | C10 | C9 | C8 | 2.0° | 0.0° |
| C10 | C11 | C12 | H11 | 179.7° | 179.7° |
| C11 | C10 | C9 | H14 | 178.0° | 180.0° |
| S4 | C7 | C8 | C9 | 177.0° | 179.7° |
| S4 | C7 | C8 | CL1 | 3.9° | 0.0° |
| S4 | C7 | C12 | H11 | 3.4° | 0.0° |
| C7 | S4 | N1 | H12 | 64.4° | 0.1° |
| C7 | S4 | N1 | H13 | 175.6° | 180.0° |
| O6 | S4 | C7 | C8 | 53.5° | 178.5° |
| O6 | S4 | N1 | H12 | 69.7° | 113.5° |
| O6 | S4 | N1 | H13 | 50.3° | 66.4° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C7 | C8 | C9 | CL1 | 179.1° | 179.7° |
| C8 | C7 | C12 | H11 | 177.8° | 180.0° |
| C7 | C8 | C9 | H14 | 179.9° | 179.7° |
| S14 | C10 | C9 | C8 | 178.4° | 180.0° |
| C10 | S14 | C15 | C16 | 67.5° | 180.0° |
| S14 | C10 | C9 | H14 | 1.6° | 0.1° |
| C10 | S14 | C15 | H15 | 172.0° | 60.0° |
| C10 | S14 | C15 | H16 | 53.0° | 60.0° |
| C9 | C10 | S14 | C15 | 20.3° | 0.1° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | CL1 | 179.0° | 180.0° |
| S14 | C15 | C16 | H15 | 120.5° | 120.0° |
| S14 | C15 | C16 | H16 | 120.5° | 120.0° |
| S14 | C15 | C16 | C17 | 65.4° | 180.0° |
| S14 | C15 | H15 | H16 | 118.4° | 120.0° |
| S14 | C15 | C16 | H17 | 174.3° | 59.9° |
| S14 | C15 | C16 | H18 | 54.9° | 60.0° |
| CL1 | C8 | C9 | H14 | 1.0° | 0.0° |
| C15 | C16 | C17 | C18 | 87.5° | 90.2° |
| C15 | C16 | C17 | H17 | 120.3° | 120.1° |
| C15 | C16 | C17 | H18 | 120.3° | 120.0° |
| C15 | C16 | C17 | C22 | 91.9° | 90.0° |
| C16 | C15 | H15 | H16 | 118.4° | 120.0° |
| C15 | C16 | H17 | H18 | 119.1° | 120.0° |
| C19 | C18 | C17 | H23 | 180.0° | 179.5° |
| C18 | C19 | C20 | H22 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 179.3° | 179.7° |
| C19 | C18 | C17 | C22 | 0.2° | 0.5° |
| C18 | C19 | C20 | C21 | 1.1° | 0.2° |
| C18 | C19 | C20 | H21 | 178.9° | 179.8° |
| C17 | C18 | C19 | C20 | 1.2° | 0.5° |
| C18 | C17 | C16 | C22 | 179.4° | 179.8° |
| C18 | C17 | C22 | C21 | 0.9° | 0.3° |
| C18 | C17 | C16 | H17 | 152.2° | 149.7° |
| C18 | C17 | C16 | H18 | 32.8° | 29.7° |
| C18 | C17 | C22 | H19 | 179.0° | 179.8° |
| C17 | C18 | C19 | H22 | 178.8° | 179.7° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | H23 | 178.8° | 180.0° |
| C16 | C17 | C22 | C21 | 179.6° | 180.0° |
| C17 | C16 | C15 | H15 | 55.1° | 60.0° |
| C17 | C16 | C15 | H16 | 174.1° | 60.0° |
| C17 | C16 | H17 | H18 | 119.1° | 120.0° |
| C16 | C17 | C22 | H19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H23 | 0.7° | 0.2° |
| C17 | C22 | C21 | C20 | 1.0° | 0.0° |
| C17 | C22 | C21 | H19 | 180.0° | 179.9° |
| C22 | C17 | C16 | H17 | 28.4° | 30.1° |
| C22 | C17 | C16 | H18 | 147.8° | 150.0° |
| C17 | C22 | C21 | H20 | 179.0° | 179.9° |
| C22 | C17 | C18 | H23 | 179.8° | 180.0° |
| C20 | C21 | C22 | H20 | 180.0° | 179.9° |
| C20 | C21 | C22 | H19 | 179.0° | 179.9° |
| C21 | C20 | C19 | H22 | 178.9° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| H1 | N25 | C27 | H2 | 11.1° | 120.0° |
| H1 | N25 | C27 | H3 | 130.4° | 120.1° |
| H2 | C27 | C28 | H4 | 112.2° | 180.0° |
| H2 | C27 | C28 | H5 | 128.8° | 59.9° |
| H3 | C27 | C28 | H4 | 7.1° | 60.0° |
| H3 | C27 | C28 | H5 | 111.9° | 180.0° |
| H4 | C28 | C29 | H6 | 165.6° | 180.0° |
| H4 | C28 | C29 | H7 | 46.5° | 60.0° |
| H5 | C28 | C29 | H6 | 75.3° | 60.0° |
| H5 | C28 | C29 | H7 | 165.6° | 180.0° |
| H6 | C29 | C30 | H8 | 59.6° | 60.0° |
| H6 | C29 | C30 | H9 | 179.6° | 179.9° |
| H6 | C29 | C30 | H10 | 60.4° | 60.0° |
| H7 | C29 | C30 | H8 | 59.5° | 60.0° |
| H7 | C29 | C30 | H9 | 60.5° | 60.0° |
| H7 | C29 | C30 | H10 | 179.5° | 180.0° |
| H8 | C30 | H9 | H10 | 120.0° | 120.1° |
| H15 | C15 | C16 | H17 | 65.2° | 180.0° |
| H15 | C15 | C16 | H18 | 175.4° | 60.0° |
| H16 | C15 | C16 | H17 | 53.8° | 60.0° |
| H16 | C15 | C16 | H18 | 65.6° | 180.0° |
| H19 | C22 | C21 | H20 | 1.1° | 0.0° |
| H20 | C21 | C20 | H21 | 0.0° | 0.0° |
| H21 | C20 | C19 | H22 | 1.1° | 0.0° |
| H22 | C19 | C18 | H23 | 1.2° | 0.2° |
