JGX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.41Å | |
| C4 | O3 | sing | 1.36Å | 1.40Å | |
| C11 | O10 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.40Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C12 | N13 | sing | 1.47Å | 1.45Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| C28 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | O26 | sing | 1.36Å | 1.40Å | |
| C27 | O26 | sing | 1.43Å | 1.40Å | |
| C20 | S22 | sing | 1.76Å | 1.82Å | |
| O24 | S22 | doub | 1.42Å | 1.46Å | |
| S22 | O23 | doub | 1.42Å | 1.46Å | |
| S22 | N25 | sing | 1.66Å | 1.71Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C28 | H25 | sing | 1.09Å | 1.10Å | |
| N13 | H26 | sing | 1.01Å | 1.00Å | |
| N25 | H28 | sing | 0.97Å | 1.00Å | |
| N25 | H29 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C7 | C6 | H7 | 120.1° | 119.9° |
| C6 | C7 | H8 | 119.9° | 119.9° |
| C7 | C8 | C9 | 120.1° | 120.0° |
| C8 | C7 | H8 | 119.9° | 119.9° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.0° |
| C6 | C5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H7 | 120.0° | 119.9° |
| C8 | C9 | C4 | 119.6° | 119.9° |
| C8 | C9 | O10 | 121.7° | 120.1° |
| C9 | C8 | H9 | 120.0° | 120.0° |
| C5 | C4 | C9 | 120.3° | 119.8° |
| C5 | C4 | O3 | 120.1° | 120.1° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C4 | C9 | O10 | 118.8° | 120.1° |
| C9 | C4 | O3 | 119.6° | 120.1° |
| C9 | O10 | C11 | 117.4° | 117.0° |
| C4 | O3 | C2 | 115.2° | 117.0° |
| O10 | C11 | C12 | 108.1° | 109.5° |
| O10 | C11 | H10 | 109.8° | 109.5° |
| O10 | C11 | H11 | 109.8° | 109.4° |
| C11 | C12 | N13 | 109.0° | 109.4° |
| C12 | C11 | H10 | 109.8° | 109.5° |
| C12 | C11 | H11 | 109.8° | 109.5° |
| C11 | C12 | H12 | 109.6° | 109.5° |
| C11 | C12 | H13 | 109.6° | 109.5° |
| O3 | C2 | C1 | 107.8° | 109.4° |
| O3 | C2 | H4 | 109.9° | 109.5° |
| O3 | C2 | H5 | 109.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.9° | 109.5° |
| C1 | C2 | H5 | 109.9° | 109.5° |
| C12 | N13 | C14 | 111.2° | 111.0° |
| N13 | C12 | H12 | 109.6° | 109.5° |
| N13 | C12 | H13 | 109.6° | 109.5° |
| C12 | N13 | H26 | 109.0° | 111.0° |
| N13 | C14 | C28 | 110.2° | 109.5° |
| N13 | C14 | C15 | 107.8° | 109.5° |
| N13 | C14 | H14 | 110.8° | 109.5° |
| C14 | N13 | H26 | 109.0° | 111.0° |
| C28 | C14 | C15 | 108.3° | 109.5° |
| C28 | C14 | H14 | 109.8° | 109.4° |
| C14 | C28 | H23 | 109.5° | 109.5° |
| C14 | C28 | H24 | 109.5° | 109.4° |
| C14 | C28 | H25 | 109.5° | 109.5° |
| C14 | C15 | C16 | 113.2° | 109.5° |
| C15 | C14 | H14 | 109.8° | 109.5° |
| C14 | C15 | H15 | 108.5° | 109.4° |
| C14 | C15 | H16 | 108.5° | 109.4° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | C21 | 120.0° | 119.9° |
| C16 | C15 | H15 | 108.5° | 109.5° |
| C16 | C15 | H16 | 108.6° | 109.5° |
| C16 | C17 | C18 | 119.8° | 120.0° |
| C17 | C16 | C21 | 120.3° | 120.1° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C16 | C21 | C20 | 120.3° | 120.1° |
| C16 | C21 | H19 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.9° | 119.9° |
| C18 | C19 | O26 | 119.0° | 120.1° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.5° | 119.9° |
| C21 | C20 | S22 | 117.8° | 120.1° |
| C20 | C21 | H19 | 119.8° | 119.9° |
| C20 | C19 | O26 | 121.1° | 120.1° |
| C19 | C20 | S22 | 122.7° | 120.0° |
| C19 | O26 | C27 | 115.0° | 117.0° |
| O26 | C27 | H20 | 109.5° | 109.4° |
| O26 | C27 | H21 | 109.4° | 109.5° |
| O26 | C27 | H22 | 109.4° | 109.5° |
| C20 | S22 | O24 | 110.4° | 106.4° |
| C20 | S22 | O23 | 114.0° | 106.4° |
| C20 | S22 | N25 | 110.2° | 107.3° |
| O24 | S22 | O23 | 100.1° | 123.1° |
| O24 | S22 | N25 | 110.0° | 106.4° |
| O23 | S22 | N25 | 111.6° | 106.4° |
| S22 | N25 | H28 | 109.5° | 120.0° |
| S22 | N25 | H29 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H15 | C15 | H16 | 109.4° | 109.5° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.5° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H23 | C28 | H24 | 109.5° | 109.5° |
| H23 | C28 | H25 | 109.4° | 109.5° |
| H24 | C28 | H25 | 109.5° | 109.5° |
| H28 | N25 | H29 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.3° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | H9 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 0.3° | 0.7° |
| C7 | C8 | C9 | O10 | 179.8° | 180.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.5° | 0.3° |
| C6 | C5 | C4 | O3 | 179.9° | 180.0° |
| C5 | C6 | C7 | H8 | 179.9° | 180.0° |
| C8 | C9 | C4 | C5 | 0.5° | 0.6° |
| C8 | C9 | C4 | O10 | 179.5° | 179.3° |
| C8 | C9 | C4 | O3 | 179.9° | 179.7° |
| C8 | C9 | O10 | C11 | 9.3° | 4.0° |
| C9 | C8 | C7 | H8 | 179.9° | 179.7° |
| C5 | C4 | C9 | O3 | 179.4° | 179.7° |
| C5 | C4 | C9 | O10 | 180.0° | 180.0° |
| C5 | C4 | O3 | C2 | 42.2° | 4.9° |
| C4 | C5 | C6 | H7 | 179.7° | 180.0° |
| C4 | C9 | O10 | C11 | 171.2° | 175.4° |
| C9 | C4 | O3 | C2 | 138.4° | 175.4° |
| C9 | C4 | C5 | H6 | 179.5° | 179.7° |
| C4 | C9 | C8 | H9 | 179.7° | 179.7° |
| O10 | C9 | C4 | O3 | 0.6° | 0.4° |
| C9 | O10 | C11 | C12 | 174.7° | 175.7° |
| O10 | C9 | C8 | H9 | 0.2° | 0.3° |
| C9 | O10 | C11 | H10 | 54.9° | 64.3° |
| C9 | O10 | C11 | H11 | 65.5° | 55.7° |
| C4 | O3 | C2 | C1 | 169.5° | 176.1° |
| C4 | O3 | C2 | H4 | 49.8° | 63.9° |
| C4 | O3 | C2 | H5 | 70.7° | 56.1° |
| O3 | C4 | C5 | H6 | 0.1° | 0.0° |
| O10 | C11 | C12 | H10 | 119.8° | 120.0° |
| O10 | C11 | C12 | H11 | 119.8° | 119.9° |
| O10 | C11 | C12 | N13 | 67.7° | 66.1° |
| O10 | C11 | H10 | H11 | 120.6° | 119.9° |
| O10 | C11 | C12 | H12 | 52.2° | 174.0° |
| O10 | C11 | C12 | H13 | 172.4° | 53.9° |
| C11 | C12 | N13 | H12 | 119.9° | 120.0° |
| C11 | C12 | N13 | H13 | 119.9° | 120.0° |
| C11 | C12 | N13 | C14 | 170.8° | 86.9° |
| C12 | C11 | H10 | H11 | 120.7° | 120.1° |
| C11 | C12 | H12 | H13 | 120.2° | 120.0° |
| C11 | C12 | N13 | H26 | 68.9° | 37.0° |
| O3 | C2 | C1 | H4 | 119.8° | 120.0° |
| O3 | C2 | C1 | H5 | 119.8° | 120.0° |
| O3 | C2 | C1 | H1 | 180.0° | 175.0° |
| O3 | C2 | C1 | H2 | 60.0° | 65.0° |
| O3 | C2 | C1 | H3 | 60.0° | 55.0° |
| O3 | C2 | H4 | H5 | 120.8° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 120.8° | 120.0° |
| C12 | N13 | C14 | H26 | 120.3° | 124.0° |
| C12 | N13 | C14 | C28 | 67.8° | 79.4° |
| C12 | N13 | C14 | C15 | 174.2° | 160.6° |
| N13 | C12 | C11 | H10 | 172.5° | 173.9° |
| N13 | C12 | C11 | H11 | 52.0° | 53.9° |
| N13 | C12 | H12 | H13 | 120.2° | 120.0° |
| C12 | N13 | C14 | H14 | 54.0° | 40.6° |
| N13 | C14 | C28 | C15 | 117.7° | 120.0° |
| N13 | C14 | C28 | H14 | 122.4° | 120.0° |
| N13 | C14 | C15 | H14 | 120.8° | 120.0° |
| N13 | C14 | C15 | C16 | 151.2° | 65.4° |
| C14 | N13 | C12 | H12 | 50.9° | 153.1° |
| C14 | N13 | C12 | H13 | 69.2° | 33.1° |
| N13 | C14 | C15 | H15 | 30.7° | 54.7° |
| N13 | C14 | C15 | H16 | 88.2° | 174.6° |
| N13 | C14 | C28 | H23 | 180.0° | 60.0° |
| N13 | C14 | C28 | H24 | 60.0° | 180.0° |
| N13 | C14 | C28 | H25 | 60.0° | 60.0° |
| C28 | C14 | C15 | H14 | 119.9° | 120.0° |
| C28 | C14 | C15 | C16 | 89.5° | 174.6° |
| C28 | C14 | C15 | H15 | 149.9° | 65.3° |
| C28 | C14 | C15 | H16 | 31.1° | 54.6° |
| C14 | C28 | H23 | H24 | 120.0° | 119.9° |
| C14 | C28 | H23 | H25 | 120.0° | 120.0° |
| C14 | C28 | H24 | H25 | 120.0° | 120.0° |
| C28 | C14 | N13 | H26 | 171.9° | 156.6° |
| C14 | C15 | C16 | H15 | 120.6° | 119.9° |
| C14 | C15 | C16 | H16 | 120.6° | 120.0° |
| C14 | C15 | C16 | C17 | 75.5° | 84.3° |
| C14 | C15 | C16 | C21 | 105.2° | 95.5° |
| C14 | C15 | H15 | H16 | 118.3° | 119.9° |
| C15 | C14 | C28 | H23 | 62.3° | 180.0° |
| C15 | C14 | C28 | H24 | 57.7° | 60.0° |
| C15 | C14 | C28 | H25 | 177.7° | 60.0° |
| C15 | C14 | N13 | H26 | 53.9° | 36.6° |
| C15 | C16 | C17 | C21 | 179.3° | 179.8° |
| C15 | C16 | C17 | C18 | 179.8° | 179.9° |
| C15 | C16 | C21 | C20 | 179.8° | 179.7° |
| C16 | C15 | C14 | H14 | 30.4° | 54.6° |
| C16 | C15 | H15 | H16 | 118.3° | 120.1° |
| C15 | C16 | C17 | H17 | 0.2° | 0.1° |
| C15 | C16 | C21 | H19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C17 | C16 | C21 | C20 | 0.5° | 0.5° |
| C17 | C16 | C15 | H15 | 45.1° | 155.8° |
| C17 | C16 | C15 | H16 | 163.9° | 35.7° |
| C16 | C17 | C18 | H18 | 179.8° | 179.9° |
| C17 | C16 | C21 | H19 | 179.5° | 179.7° |
| C18 | C17 | C16 | C21 | 0.5° | 0.3° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | O26 | 179.8° | 180.0° |
| C16 | C21 | C20 | H19 | 180.0° | 179.8° |
| C16 | C21 | C20 | C19 | 0.3° | 0.5° |
| C16 | C21 | C20 | S22 | 179.8° | 179.8° |
| C21 | C16 | C15 | H15 | 134.2° | 24.4° |
| C21 | C16 | C15 | H16 | 15.4° | 144.5° |
| C21 | C16 | C17 | H17 | 179.5° | 179.8° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C18 | C19 | C20 | O26 | 179.7° | 179.9° |
| C18 | C19 | O26 | C27 | 45.9° | 0.1° |
| C18 | C19 | C20 | S22 | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C21 | C20 | C19 | S22 | 179.9° | 179.8° |
| C21 | C20 | C19 | O26 | 179.7° | 179.8° |
| C21 | C20 | S22 | O24 | 48.9° | 1.7° |
| C21 | C20 | S22 | O23 | 160.7° | 131.2° |
| C21 | C20 | S22 | N25 | 72.8° | 115.2° |
| C20 | C19 | O26 | C27 | 134.4° | 180.0° |
| C19 | C20 | S22 | O24 | 131.2° | 178.5° |
| C19 | C20 | S22 | O23 | 19.4° | 48.6° |
| C19 | C20 | S22 | N25 | 107.0° | 65.0° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H19 | 179.7° | 179.8° |
| O26 | C19 | C20 | S22 | 0.2° | 0.0° |
| O26 | C19 | C18 | H18 | 0.2° | 0.0° |
| C19 | O26 | C27 | H20 | 180.0° | 179.9° |
| C19 | O26 | C27 | H21 | 60.0° | 60.0° |
| C19 | O26 | C27 | H22 | 60.0° | 60.0° |
| O26 | C27 | H20 | H21 | 120.0° | 120.0° |
| O26 | C27 | H20 | H22 | 120.0° | 120.0° |
| O26 | C27 | H21 | H22 | 120.0° | 120.0° |
| C20 | S22 | O24 | O23 | 120.5° | 122.9° |
| C20 | S22 | O24 | N25 | 121.9° | 114.1° |
| C20 | S22 | O23 | N25 | 125.7° | 114.2° |
| S22 | C20 | C21 | H19 | 0.2° | 0.0° |
| C20 | S22 | N25 | H28 | 180.0° | 0.1° |
| C20 | S22 | N25 | H29 | 60.0° | 180.0° |
| O24 | S22 | O23 | N25 | 116.4° | 122.9° |
| O24 | S22 | N25 | H28 | 58.0° | 113.6° |
| O24 | S22 | N25 | H29 | 178.0° | 66.5° |
| O23 | S22 | N25 | H28 | 52.2° | 113.5° |
| O23 | S22 | N25 | H29 | 67.8° | 66.4° |
| S22 | N25 | H28 | H29 | 120.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.3° | 65.0° |
| H1 | C1 | C2 | H5 | 60.2° | 55.0° |
| H2 | C1 | C2 | H4 | 179.7° | 55.0° |
| H2 | C1 | C2 | H5 | 59.8° | 175.0° |
| H3 | C1 | C2 | H4 | 59.8° | 175.0° |
| H3 | C1 | C2 | H5 | 179.8° | 65.0° |
| H6 | C5 | C6 | H7 | 0.3° | 0.0° |
| H7 | C6 | C7 | H8 | 0.1° | 0.0° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H10 | C11 | C12 | H12 | 67.6° | 53.9° |
| H10 | C11 | C12 | H13 | 52.6° | 66.1° |
| H11 | C11 | C12 | H12 | 172.0° | 66.1° |
| H11 | C11 | C12 | H13 | 67.9° | 173.9° |
| H12 | C12 | N13 | H26 | 171.2° | 83.0° |
| H13 | C12 | N13 | H26 | 51.0° | 157.0° |
| H14 | C14 | C15 | H15 | 90.2° | 174.7° |
| H14 | C14 | C15 | H16 | 151.0° | 65.4° |
| H14 | C14 | C28 | H23 | 57.6° | 59.9° |
| H14 | C14 | C28 | H24 | 177.6° | 60.0° |
| H14 | C14 | C28 | H25 | 62.4° | 180.0° |
| H14 | C14 | N13 | H26 | 66.3° | 83.4° |
| H17 | C17 | C18 | H18 | 0.2° | 0.1° |
| H20 | C27 | H21 | H22 | 120.1° | 120.0° |
| H23 | C28 | H24 | H25 | 120.0° | 120.0° |
