JRX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | N4 | sing | 1.66Å | 1.71Å | |
| S1 | C8 | sing | 1.76Å | 1.80Å | |
| S1 | O10 | doub | 1.42Å | 1.47Å | |
| S1 | O11 | doub | 1.42Å | 1.44Å | |
| C2 | N6 | sing | 1.39Å | 1.43Å | |
| C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.52Å | Aromatic |
| N3 | C9 | sing | 1.34Å | 1.37Å | Aromatic |
| N4 | C12 | sing | 1.47Å | 1.52Å | |
| N4 | C13 | sing | 1.47Å | 1.51Å | |
| N5 | C7 | doub | 1.31Å | 1.32Å | Aromatic |
| N5 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| N6 | C15 | sing | 1.47Å | 1.51Å | |
| N6 | C16 | sing | 1.47Å | 1.51Å | |
| C7 | C22 | sing | 1.51Å | 1.54Å | |
| C8 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C24 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.48Å | Aromatic |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C26 | sing | 1.53Å | 1.54Å | |
| C24 | C27 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | C28 | sing | 1.36Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | S1 | C8 | 106.4° | 107.2° |
| N4 | S1 | O10 | 110.3° | 106.4° |
| N4 | S1 | O11 | 106.2° | 106.4° |
| S1 | N4 | C12 | 116.1° | 120.9° |
| S1 | N4 | C13 | 120.1° | 120.9° |
| C8 | S1 | O10 | 111.2° | 106.4° |
| C8 | S1 | O11 | 100.3° | 106.4° |
| S1 | C8 | C17 | 119.9° | 120.0° |
| S1 | C8 | C18 | 120.1° | 120.0° |
| O10 | S1 | O11 | 121.2° | 123.2° |
| N6 | C2 | N3 | 111.6° | 119.7° |
| N6 | C2 | C7 | 125.4° | 119.8° |
| C2 | N6 | C15 | 115.0° | 111.0° |
| C2 | N6 | C16 | 113.8° | 111.0° |
| N3 | C2 | C7 | 123.0° | 120.5° |
| C2 | N3 | C9 | 115.1° | 119.6° |
| C2 | C7 | N5 | 121.5° | 120.7° |
| C2 | C7 | C22 | 126.1° | 119.6° |
| N3 | C9 | C24 | 117.4° | 121.0° |
| N3 | C9 | C14 | 120.9° | 119.7° |
| C12 | N4 | C13 | 117.3° | 118.3° |
| N4 | C12 | C16 | 106.5° | 108.5° |
| N4 | C12 | H15 | 110.2° | 109.6° |
| N4 | C12 | H16 | 110.2° | 109.6° |
| N4 | C13 | C15 | 106.4° | 108.5° |
| N4 | C13 | H1 | 110.3° | 109.6° |
| N4 | C13 | H2 | 110.2° | 109.8° |
| C7 | N5 | C14 | 115.4° | 119.9° |
| N5 | C7 | C22 | 112.3° | 119.7° |
| N5 | C14 | C9 | 124.1° | 119.7° |
| N5 | C14 | C25 | 117.1° | 121.0° |
| C15 | N6 | C16 | 113.8° | 111.3° |
| N6 | C15 | C13 | 104.4° | 109.4° |
| N6 | C15 | H3 | 110.7° | 109.5° |
| N6 | C15 | H4 | 110.7° | 109.5° |
| N6 | C16 | C12 | 109.9° | 109.4° |
| N6 | C16 | H17 | 109.4° | 109.5° |
| N6 | C16 | H18 | 109.4° | 109.5° |
| C7 | C22 | C26 | 115.2° | 109.5° |
| C7 | C22 | H8 | 108.0° | 109.5° |
| C7 | C22 | H9 | 108.0° | 109.5° |
| C17 | C8 | C18 | 119.9° | 120.0° |
| C8 | C17 | C21 | 119.7° | 120.0° |
| C8 | C17 | H5 | 120.1° | 119.9° |
| C8 | C18 | C20 | 119.5° | 120.0° |
| C8 | C18 | H19 | 120.3° | 120.0° |
| C24 | C9 | C14 | 121.7° | 119.3° |
| C9 | C24 | C27 | 116.8° | 119.7° |
| C9 | C24 | H10 | 121.6° | 120.1° |
| C9 | C14 | C25 | 118.8° | 119.3° |
| C16 | C12 | H15 | 110.2° | 109.7° |
| C16 | C12 | H16 | 110.2° | 109.7° |
| C12 | C16 | H17 | 109.4° | 109.5° |
| C12 | C16 | H18 | 109.3° | 109.5° |
| C15 | C13 | H1 | 110.3° | 109.6° |
| C15 | C13 | H2 | 110.3° | 109.7° |
| C13 | C15 | H3 | 110.7° | 109.5° |
| C13 | C15 | H4 | 110.7° | 109.5° |
| C14 | C25 | C28 | 117.6° | 119.7° |
| C14 | C25 | H23 | 121.2° | 120.1° |
| C17 | C21 | C19 | 121.4° | 120.0° |
| C21 | C17 | H5 | 120.1° | 120.0° |
| C17 | C21 | H7 | 119.3° | 120.0° |
| C18 | C20 | C19 | 120.6° | 120.0° |
| C18 | C20 | H6 | 119.7° | 120.0° |
| C20 | C18 | H19 | 120.3° | 120.0° |
| C20 | C19 | C23 | 122.2° | 120.0° |
| C20 | C19 | C21 | 118.8° | 120.0° |
| C19 | C20 | H6 | 119.7° | 120.0° |
| C23 | C19 | C21 | 118.9° | 119.9° |
| C19 | C23 | H20 | 109.5° | 109.5° |
| C19 | C23 | H21 | 109.4° | 109.5° |
| C19 | C23 | H22 | 109.5° | 109.4° |
| C19 | C21 | H7 | 119.3° | 120.0° |
| C26 | C22 | H8 | 108.0° | 109.5° |
| C26 | C22 | H9 | 108.0° | 109.5° |
| C22 | C26 | H11 | 109.5° | 109.5° |
| C22 | C26 | H12 | 109.5° | 109.5° |
| C22 | C26 | H13 | 109.5° | 109.5° |
| C24 | C27 | C28 | 121.4° | 120.9° |
| C27 | C24 | H10 | 121.6° | 120.1° |
| C24 | C27 | H24 | 119.3° | 119.5° |
| C25 | C28 | C27 | 123.6° | 121.0° |
| C25 | C28 | H14 | 118.2° | 119.5° |
| C28 | C25 | H23 | 121.2° | 120.1° |
| C27 | C28 | H14 | 118.2° | 119.5° |
| C28 | C27 | H24 | 119.3° | 119.6° |
| H1 | C13 | H2 | 109.4° | 109.6° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.4° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H13 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.8° |
| H17 | C16 | H18 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H22 | 109.5° | 109.5° |
| H21 | C23 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | S1 | C8 | O10 | 120.1° | 113.5° |
| N4 | S1 | C8 | O11 | 110.4° | 113.5° |
| N4 | S1 | O10 | O11 | 124.9° | 123.0° |
| S1 | N4 | C12 | C13 | 151.9° | 180.0° |
| N4 | S1 | C8 | C17 | 98.9° | 90.0° |
| N4 | S1 | C8 | C18 | 83.4° | 89.7° |
| S1 | N4 | C12 | C16 | 152.4° | 128.8° |
| S1 | N4 | C13 | C15 | 147.4° | 128.8° |
| S1 | N4 | C13 | H1 | 27.9° | 111.5° |
| S1 | N4 | C13 | H2 | 93.1° | 9.0° |
| S1 | N4 | C12 | H15 | 88.0° | 111.5° |
| S1 | N4 | C12 | H16 | 32.9° | 9.1° |
| C8 | S1 | O10 | O11 | 117.4° | 122.9° |
| C8 | S1 | N4 | C12 | 66.1° | 90.0° |
| C8 | S1 | N4 | C13 | 85.0° | 90.0° |
| S1 | C8 | C17 | C18 | 177.7° | 179.7° |
| S1 | C8 | C17 | C21 | 177.8° | 179.7° |
| S1 | C8 | C18 | C20 | 177.4° | 179.7° |
| S1 | C8 | C17 | H5 | 2.2° | 0.3° |
| S1 | C8 | C18 | H19 | 2.6° | 0.3° |
| O10 | S1 | N4 | C12 | 173.3° | 23.6° |
| O10 | S1 | N4 | C13 | 35.6° | 156.4° |
| O10 | S1 | C8 | C17 | 21.2° | 156.5° |
| O10 | S1 | C8 | C18 | 156.5° | 23.8° |
| O11 | S1 | N4 | C12 | 40.2° | 156.5° |
| O11 | S1 | N4 | C13 | 168.7° | 23.5° |
| O11 | S1 | C8 | C17 | 150.7° | 23.6° |
| O11 | S1 | C8 | C18 | 27.0° | 156.7° |
| N6 | C2 | N3 | C7 | 179.9° | 180.0° |
| N6 | C2 | N3 | C9 | 178.9° | 180.0° |
| N6 | C2 | C7 | N5 | 179.4° | 179.9° |
| C2 | N6 | C15 | C16 | 133.8° | 124.2° |
| N6 | C2 | C7 | C22 | 2.1° | 0.0° |
| C2 | N6 | C16 | C12 | 163.8° | 172.7° |
| C2 | N6 | C15 | C13 | 161.0° | 172.7° |
| C2 | N6 | C15 | H3 | 41.8° | 67.3° |
| C2 | N6 | C15 | H4 | 79.8° | 52.7° |
| C2 | N6 | C16 | H17 | 76.1° | 67.3° |
| C2 | N6 | C16 | H18 | 43.8° | 52.7° |
| N3 | C2 | C7 | N5 | 0.5° | 0.0° |
| N3 | C2 | N6 | C15 | 13.4° | 62.8° |
| N3 | C2 | N6 | C16 | 120.4° | 61.5° |
| N3 | C2 | C7 | C22 | 178.0° | 180.0° |
| C2 | N3 | C9 | C24 | 178.8° | 179.9° |
| C2 | N3 | C9 | C14 | 1.5° | 0.1° |
| C7 | C2 | N3 | C9 | 1.0° | 0.0° |
| C2 | C7 | N5 | C22 | 178.7° | 179.9° |
| C2 | C7 | N5 | C14 | 0.5° | 0.1° |
| C7 | C2 | N6 | C15 | 166.7° | 117.2° |
| C7 | C2 | N6 | C16 | 59.5° | 118.4° |
| C2 | C7 | C22 | C26 | 124.7° | 94.1° |
| C2 | C7 | C22 | H8 | 114.5° | 145.9° |
| C2 | C7 | C22 | H9 | 3.8° | 25.9° |
| N3 | C9 | C14 | N5 | 1.7° | 0.0° |
| N3 | C9 | C24 | C14 | 179.7° | 180.0° |
| N3 | C9 | C14 | C25 | 179.9° | 180.0° |
| N3 | C9 | C24 | C27 | 179.2° | 180.0° |
| N3 | C9 | C24 | H10 | 0.7° | 0.0° |
| N4 | C12 | C16 | N6 | 50.9° | 53.8° |
| N4 | C12 | C16 | H15 | 119.5° | 119.7° |
| N4 | C12 | C16 | H16 | 119.5° | 119.7° |
| C12 | N4 | C13 | C15 | 61.8° | 51.2° |
| C12 | N4 | C13 | H1 | 178.6° | 68.5° |
| C12 | N4 | C13 | H2 | 57.7° | 171.0° |
| N4 | C12 | H15 | H16 | 121.4° | 120.4° |
| N4 | C12 | C16 | H17 | 69.2° | 66.1° |
| N4 | C12 | C16 | H18 | 171.0° | 173.8° |
| N4 | C13 | C15 | N6 | 60.3° | 53.8° |
| C13 | N4 | C12 | C16 | 55.6° | 51.2° |
| N4 | C13 | C15 | H1 | 119.5° | 119.7° |
| N4 | C13 | C15 | H2 | 119.5° | 119.9° |
| N4 | C13 | H1 | H2 | 121.4° | 120.6° |
| N4 | C13 | C15 | H3 | 179.5° | 66.2° |
| N4 | C13 | C15 | H4 | 58.9° | 173.8° |
| C13 | N4 | C12 | H15 | 63.9° | 68.5° |
| C13 | N4 | C12 | H16 | 175.2° | 170.9° |
| C7 | N5 | C14 | C9 | 1.1° | 0.0° |
| C7 | N5 | C14 | C25 | 179.6° | 180.0° |
| N5 | C7 | C22 | C26 | 56.7° | 85.8° |
| N5 | C7 | C22 | H8 | 64.1° | 34.2° |
| N5 | C7 | C22 | H9 | 177.6° | 154.2° |
| C14 | N5 | C7 | C22 | 178.2° | 180.0° |
| N5 | C14 | C9 | C24 | 178.6° | 180.0° |
| N5 | C14 | C9 | C25 | 178.5° | 180.0° |
| N5 | C14 | C25 | C28 | 178.6° | 180.0° |
| N5 | C14 | C25 | H23 | 1.4° | 0.1° |
| C15 | N6 | C16 | C12 | 61.8° | 63.1° |
| N6 | C15 | C13 | H3 | 119.2° | 119.9° |
| N6 | C15 | C13 | H4 | 119.2° | 120.0° |
| N6 | C15 | C13 | H1 | 179.9° | 65.9° |
| N6 | C15 | C13 | H2 | 59.2° | 173.7° |
| N6 | C15 | H3 | H4 | 122.3° | 120.0° |
| C15 | N6 | C16 | H17 | 58.3° | 56.9° |
| C15 | N6 | C16 | H18 | 178.2° | 177.0° |
| N6 | C16 | C12 | H17 | 120.1° | 120.0° |
| N6 | C16 | C12 | H18 | 120.0° | 120.0° |
| C16 | N6 | C15 | C13 | 65.2° | 63.0° |
| C16 | N6 | C15 | H3 | 175.6° | 56.9° |
| C16 | N6 | C15 | H4 | 54.0° | 176.9° |
| N6 | C16 | C12 | H15 | 68.6° | 65.8° |
| N6 | C16 | C12 | H16 | 170.4° | 173.5° |
| N6 | C16 | H17 | H18 | 119.8° | 120.1° |
| C7 | C22 | C26 | H8 | 120.8° | 120.0° |
| C7 | C22 | C26 | H9 | 120.9° | 120.0° |
| C7 | C22 | H8 | H9 | 117.4° | 120.0° |
| C7 | C22 | C26 | H11 | 180.0° | 63.5° |
| C7 | C22 | C26 | H12 | 60.0° | 176.5° |
| C7 | C22 | C26 | H13 | 60.0° | 56.6° |
| C8 | C17 | C21 | H5 | 180.0° | 180.0° |
| C17 | C8 | C18 | C20 | 0.3° | 0.0° |
| C8 | C17 | C21 | C19 | 0.2° | 0.0° |
| C8 | C17 | C21 | H7 | 179.8° | 180.0° |
| C17 | C8 | C18 | H19 | 179.7° | 180.0° |
| C18 | C8 | C17 | C21 | 0.1° | 0.0° |
| C8 | C18 | C20 | H19 | 180.0° | 180.0° |
| C8 | C18 | C20 | C19 | 0.7° | 0.0° |
| C18 | C8 | C17 | H5 | 179.9° | 180.0° |
| C8 | C18 | C20 | H6 | 179.4° | 180.0° |
| C24 | C9 | C14 | C25 | 0.2° | 0.0° |
| C9 | C24 | C27 | H10 | 180.0° | 180.0° |
| C9 | C24 | C27 | C28 | 1.2° | 0.0° |
| C9 | C24 | C27 | H24 | 178.8° | 180.0° |
| C14 | C9 | C24 | C27 | 0.5° | 0.0° |
| C9 | C14 | C25 | C28 | 0.0° | 0.0° |
| C14 | C9 | C24 | H10 | 179.6° | 180.0° |
| C9 | C14 | C25 | H23 | 179.9° | 180.0° |
| C16 | C12 | H15 | H16 | 121.4° | 120.6° |
| C12 | C16 | H17 | H18 | 119.8° | 120.0° |
| C15 | C13 | H1 | H2 | 121.4° | 120.4° |
| C13 | C15 | H3 | H4 | 122.3° | 120.1° |
| C14 | C25 | C28 | H23 | 180.0° | 180.0° |
| C14 | C25 | C28 | C27 | 0.7° | 0.0° |
| C14 | C25 | C28 | H14 | 179.3° | 180.0° |
| C17 | C21 | C19 | C20 | 0.1° | 0.0° |
| C17 | C21 | C19 | C23 | 179.7° | 180.0° |
| C17 | C21 | C19 | H7 | 180.0° | 180.0° |
| C18 | C20 | C19 | H6 | 180.0° | 180.0° |
| C18 | C20 | C19 | C23 | 179.3° | 180.0° |
| C18 | C20 | C19 | C21 | 0.5° | 0.0° |
| C20 | C19 | C23 | C21 | 179.8° | 180.0° |
| C20 | C19 | C21 | H7 | 179.9° | 180.0° |
| C19 | C20 | C18 | H19 | 179.4° | 180.0° |
| C20 | C19 | C23 | H20 | 89.9° | 90.0° |
| C20 | C19 | C23 | H21 | 150.1° | 150.0° |
| C20 | C19 | C23 | H22 | 30.1° | 30.0° |
| C23 | C19 | C20 | H6 | 0.7° | 0.0° |
| C23 | C19 | C21 | H7 | 0.3° | 0.0° |
| C19 | C23 | H20 | H21 | 120.0° | 120.0° |
| C19 | C23 | H20 | H22 | 120.0° | 119.9° |
| C19 | C23 | H21 | H22 | 120.0° | 119.9° |
| C19 | C21 | C17 | H5 | 179.8° | 180.0° |
| C21 | C19 | C20 | H6 | 179.5° | 180.0° |
| C21 | C19 | C23 | H20 | 89.9° | 90.0° |
| C21 | C19 | C23 | H21 | 30.1° | 30.1° |
| C21 | C19 | C23 | H22 | 150.1° | 150.0° |
| C26 | C22 | H8 | H9 | 117.4° | 120.0° |
| C22 | C26 | H11 | H12 | 120.0° | 120.0° |
| C22 | C26 | H11 | H13 | 120.0° | 120.0° |
| C22 | C26 | H12 | H13 | 120.0° | 120.0° |
| C24 | C27 | C28 | C25 | 1.4° | 0.0° |
| C24 | C27 | C28 | H24 | 180.0° | 180.0° |
| C24 | C27 | C28 | H14 | 178.6° | 180.0° |
| C25 | C28 | C27 | H14 | 180.0° | 180.0° |
| C25 | C28 | C27 | H24 | 178.6° | 180.0° |
| C28 | C27 | C24 | H10 | 178.8° | 180.0° |
| C27 | C28 | C25 | H23 | 179.3° | 180.0° |
| H1 | C13 | C15 | H3 | 60.9° | 174.1° |
| H1 | C13 | C15 | H4 | 60.7° | 54.1° |
| H2 | C13 | C15 | H3 | 60.0° | 53.8° |
| H2 | C13 | C15 | H4 | 178.4° | 66.3° |
| H5 | C17 | C21 | H7 | 0.2° | 0.0° |
| H6 | C20 | C18 | H19 | 0.6° | 0.0° |
| H8 | C22 | C26 | H11 | 59.2° | 56.5° |
| H8 | C22 | C26 | H12 | 179.2° | 63.5° |
| H8 | C22 | C26 | H13 | 60.8° | 176.6° |
| H9 | C22 | C26 | H11 | 59.1° | 176.5° |
| H9 | C22 | C26 | H12 | 60.9° | 56.5° |
| H9 | C22 | C26 | H13 | 179.1° | 63.5° |
| H10 | C24 | C27 | H24 | 1.2° | 0.0° |
| H11 | C26 | H12 | H13 | 120.0° | 120.0° |
| H14 | C28 | C25 | H23 | 0.7° | 0.0° |
| H14 | C28 | C27 | H24 | 1.4° | 0.0° |
| H15 | C12 | C16 | H17 | 171.3° | 174.2° |
| H15 | C12 | C16 | H18 | 51.4° | 54.1° |
| H16 | C12 | C16 | H17 | 50.4° | 53.5° |
| H16 | C12 | C16 | H18 | 69.5° | 66.5° |
| H20 | C23 | H21 | H22 | 120.0° | 120.1° |
