SJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| O | C18 | doub | 1.22Å | 1.22Å | |
| C5 | C18 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | doub | 1.37Å | 1.35Å | |
| C18 | N3 | sing | 1.35Å | 1.38Å | |
| N4 | C22 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.41Å | 1.43Å | |
| N3 | C19 | sing | 1.47Å | 1.46Å | |
| N3 | C23 | sing | 1.37Å | 1.38Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C3 | C23 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | N5 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.34Å | |
| N | C | sing | 1.46Å | 1.45Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C4 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| C8 | H23 | sing | 1.08Å | 1.08Å | |
| N4 | H24 | sing | 1.01Å | 1.00Å | |
| N4 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 121.5° | 119.5° |
| C15 | C14 | N2 | 116.5° | 119.6° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C15 | H9 | 109.4° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.4° |
| C14 | C13 | C12 | 119.1° | 119.4° |
| C13 | C14 | N2 | 122.0° | 120.9° |
| C14 | C13 | H7 | 120.5° | 120.3° |
| C13 | C12 | C11 | 119.4° | 118.5° |
| C13 | C12 | H6 | 120.3° | 120.8° |
| C12 | C13 | H7 | 120.4° | 120.3° |
| C14 | N2 | C10 | 118.4° | 121.6° |
| C12 | C11 | C10 | 118.7° | 119.1° |
| C12 | C11 | H5 | 120.7° | 120.4° |
| C11 | C12 | H6 | 120.3° | 120.7° |
| N2 | C10 | C11 | 122.4° | 120.5° |
| N2 | C10 | C9 | 115.7° | 119.7° |
| C11 | C10 | C9 | 121.8° | 119.7° |
| C10 | C11 | H5 | 120.6° | 120.5° |
| C10 | C9 | C16 | 120.5° | 120.0° |
| C10 | C9 | C8 | 121.2° | 120.0° |
| C16 | C9 | C8 | 118.3° | 120.0° |
| C9 | C16 | C17 | 120.4° | 120.0° |
| C9 | C16 | H11 | 119.8° | 120.0° |
| C9 | C8 | C7 | 121.2° | 120.0° |
| C9 | C8 | H23 | 119.4° | 119.9° |
| C16 | C17 | CL | 118.1° | 120.0° |
| C16 | C17 | C6 | 121.4° | 120.0° |
| C17 | C16 | H11 | 119.8° | 120.0° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C8 | C7 | H22 | 119.6° | 120.0° |
| C7 | C8 | H23 | 119.4° | 120.0° |
| CL | C17 | C6 | 120.4° | 120.0° |
| C17 | C6 | C7 | 118.0° | 120.0° |
| C17 | C6 | C5 | 122.6° | 120.0° |
| C7 | C6 | C5 | 119.2° | 120.0° |
| C6 | C7 | H22 | 119.7° | 120.0° |
| C6 | C5 | C18 | 118.1° | 120.3° |
| C6 | C5 | C4 | 122.2° | 120.3° |
| O | C18 | C5 | 123.9° | 119.8° |
| O | C18 | N3 | 118.9° | 119.9° |
| C18 | C5 | C4 | 119.7° | 119.4° |
| C5 | C18 | N3 | 117.2° | 120.3° |
| C5 | C4 | C3 | 122.1° | 119.0° |
| C5 | C4 | H21 | 119.0° | 120.5° |
| C18 | N3 | C19 | 116.7° | 119.6° |
| C18 | N3 | C23 | 123.4° | 120.7° |
| N4 | C22 | C21 | 112.0° | 109.4° |
| N4 | C22 | H19 | 108.8° | 109.4° |
| N4 | C22 | H20 | 108.8° | 109.4° |
| C22 | N4 | H24 | 109.5° | 111.0° |
| C22 | N4 | H25 | 109.4° | 111.0° |
| C22 | C21 | C20 | 111.6° | 109.4° |
| C22 | C21 | H17 | 108.9° | 109.5° |
| C22 | C21 | H18 | 108.9° | 109.5° |
| C21 | C22 | H19 | 108.8° | 109.5° |
| C21 | C22 | H20 | 108.8° | 109.5° |
| C21 | C20 | C19 | 113.4° | 109.5° |
| C21 | C20 | H15 | 108.5° | 109.5° |
| C21 | C20 | H16 | 108.5° | 109.5° |
| C20 | C21 | H17 | 108.9° | 109.5° |
| C20 | C21 | H18 | 108.9° | 109.4° |
| C4 | C3 | C23 | 118.1° | 120.2° |
| C4 | C3 | C2 | 126.6° | 121.2° |
| C3 | C4 | H21 | 119.0° | 120.5° |
| C19 | N3 | C23 | 119.9° | 119.7° |
| N3 | C19 | C20 | 112.3° | 109.5° |
| N3 | C19 | H12 | 108.8° | 109.5° |
| N3 | C19 | H13 | 108.8° | 109.5° |
| N3 | C23 | C3 | 119.4° | 120.4° |
| N3 | C23 | N5 | 117.2° | 120.9° |
| C20 | C19 | H12 | 108.8° | 109.4° |
| C20 | C19 | H13 | 108.7° | 109.5° |
| C19 | C20 | H15 | 108.5° | 109.4° |
| C19 | C20 | H16 | 108.5° | 109.4° |
| C23 | C3 | C2 | 115.3° | 118.6° |
| C3 | C23 | N5 | 123.4° | 118.7° |
| C3 | C2 | N1 | 122.7° | 118.6° |
| C3 | C2 | H14 | 118.7° | 120.7° |
| C23 | N5 | C1 | 115.3° | 120.6° |
| C2 | N1 | C1 | 116.3° | 121.2° |
| N1 | C2 | H14 | 118.6° | 120.7° |
| N5 | C1 | N1 | 126.9° | 122.4° |
| N5 | C1 | N | 116.6° | 118.8° |
| N1 | C1 | N | 116.5° | 118.8° |
| C1 | N | C | 123.7° | 120.0° |
| C1 | N | H1 | 105.8° | 120.0° |
| C | N | H1 | 105.8° | 120.0° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.4° |
| N | C | H4 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H10 | 109.4° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.5° |
| H24 | N4 | H25 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | N2 | 178.5° | 179.8° |
| C15 | C14 | C13 | C12 | 178.2° | 179.9° |
| C15 | C14 | N2 | C10 | 177.4° | 179.7° |
| C15 | C14 | C13 | H7 | 1.8° | 0.2° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H10 | 120.0° | 120.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.3° | 0.0° |
| C13 | C14 | N2 | C10 | 1.2° | 0.5° |
| C14 | C13 | C12 | H6 | 179.7° | 179.9° |
| C13 | C14 | C15 | H8 | 178.6° | 90.0° |
| C13 | C14 | C15 | H9 | 61.4° | 150.0° |
| C13 | C14 | C15 | H10 | 58.6° | 30.0° |
| C12 | C13 | C14 | N2 | 0.3° | 0.2° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C14 | N2 | C10 | C11 | 1.5° | 0.5° |
| C14 | N2 | C10 | C9 | 175.2° | 179.8° |
| N2 | C14 | C13 | H7 | 179.7° | 179.9° |
| N2 | C14 | C15 | H8 | 0.0° | 90.2° |
| N2 | C14 | C15 | H9 | 120.0° | 29.8° |
| N2 | C14 | C15 | H10 | 120.0° | 149.8° |
| C12 | C11 | C10 | N2 | 0.9° | 0.2° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 175.5° | 180.0° |
| C11 | C12 | C13 | H7 | 179.7° | 179.7° |
| N2 | C10 | C11 | C9 | 176.4° | 179.8° |
| N2 | C10 | C9 | C16 | 101.1° | 0.3° |
| N2 | C10 | C9 | C8 | 80.1° | 179.3° |
| N2 | C10 | C11 | H5 | 179.1° | 179.8° |
| C11 | C10 | C9 | C16 | 75.6° | 179.9° |
| C11 | C10 | C9 | C8 | 103.2° | 0.5° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C9 | C16 | C8 | 178.8° | 179.5° |
| C10 | C9 | C16 | C17 | 178.0° | 179.9° |
| C10 | C9 | C8 | C7 | 179.0° | 180.0° |
| C9 | C10 | C11 | H5 | 4.5° | 0.0° |
| C10 | C9 | C16 | H11 | 2.0° | 0.2° |
| C10 | C9 | C8 | H23 | 1.0° | 0.3° |
| C9 | C16 | C17 | H11 | 180.0° | 179.9° |
| C16 | C9 | C8 | C7 | 0.1° | 0.5° |
| C9 | C16 | C17 | CL | 174.5° | 179.8° |
| C9 | C16 | C17 | C6 | 2.2° | 0.1° |
| C16 | C9 | C8 | H23 | 179.8° | 179.8° |
| C8 | C9 | C16 | C17 | 0.9° | 0.4° |
| C9 | C8 | C7 | H23 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.3° |
| C8 | C9 | C16 | H11 | 179.1° | 179.7° |
| C9 | C8 | C7 | H22 | 179.9° | 179.7° |
| C16 | C17 | CL | C6 | 176.7° | 179.9° |
| C16 | C17 | C6 | C7 | 2.4° | 0.1° |
| C16 | C17 | C6 | C5 | 172.0° | 179.9° |
| C8 | C7 | C6 | C17 | 1.4° | 0.0° |
| C8 | C7 | C6 | H22 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 173.3° | 180.0° |
| CL | C17 | C6 | C7 | 174.2° | 180.0° |
| CL | C17 | C6 | C5 | 11.4° | 0.0° |
| CL | C17 | C16 | H11 | 5.5° | 0.1° |
| C17 | C6 | C7 | C5 | 174.7° | 180.0° |
| C17 | C6 | C5 | C18 | 105.2° | 105.0° |
| C17 | C6 | C5 | C4 | 78.0° | 75.5° |
| C6 | C17 | C16 | H11 | 177.8° | 180.0° |
| C17 | C6 | C7 | H22 | 178.6° | 180.0° |
| C7 | C6 | C5 | C18 | 69.2° | 75.0° |
| C7 | C6 | C5 | C4 | 107.6° | 104.5° |
| C6 | C7 | C8 | H23 | 179.9° | 180.0° |
| C6 | C5 | C18 | O | 8.2° | 0.0° |
| C6 | C5 | C18 | C4 | 176.8° | 179.5° |
| C6 | C5 | C18 | N3 | 172.9° | 179.9° |
| C6 | C5 | C4 | C3 | 174.5° | 179.5° |
| C6 | C5 | C4 | H21 | 5.5° | 0.5° |
| C5 | C6 | C7 | H22 | 6.7° | 0.0° |
| O | C18 | C5 | N3 | 178.9° | 180.0° |
| O | C18 | C5 | C4 | 174.9° | 179.5° |
| O | C18 | N3 | C19 | 2.9° | 0.0° |
| O | C18 | N3 | C23 | 176.1° | 179.1° |
| C18 | C5 | C4 | C3 | 2.2° | 0.0° |
| C5 | C18 | N3 | C19 | 178.1° | 180.0° |
| C5 | C18 | N3 | C23 | 2.9° | 0.9° |
| C18 | C5 | C4 | H21 | 177.8° | 180.0° |
| C4 | C5 | C18 | N3 | 4.0° | 0.5° |
| C5 | C4 | C3 | H21 | 180.0° | 180.0° |
| C5 | C4 | C3 | C23 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 179.9° | 179.3° |
| C18 | N3 | C19 | C23 | 179.0° | 179.1° |
| C18 | N3 | C19 | C20 | 97.3° | 90.0° |
| C18 | N3 | C23 | C3 | 0.0° | 0.9° |
| C18 | N3 | C23 | N5 | 179.8° | 179.6° |
| C18 | N3 | C19 | H12 | 23.1° | 30.0° |
| C18 | N3 | C19 | H13 | 142.3° | 149.9° |
| N4 | C22 | C21 | H19 | 120.4° | 120.0° |
| N4 | C22 | C21 | H20 | 120.4° | 119.9° |
| N4 | C22 | C21 | C20 | 175.0° | 180.0° |
| N4 | C22 | C21 | H17 | 54.7° | 60.0° |
| N4 | C22 | C21 | H18 | 64.6° | 60.1° |
| N4 | C22 | H19 | H20 | 118.8° | 120.0° |
| C22 | N4 | H24 | H25 | 120.0° | 124.0° |
| C22 | C21 | C20 | H17 | 120.3° | 120.0° |
| C22 | C21 | C20 | H18 | 120.3° | 120.0° |
| C22 | C21 | C20 | C19 | 179.9° | 180.0° |
| C22 | C21 | C20 | H15 | 59.4° | 60.0° |
| C22 | C21 | C20 | H16 | 59.5° | 60.0° |
| C22 | C21 | H17 | H18 | 119.0° | 120.1° |
| C21 | C22 | H19 | H20 | 118.8° | 120.1° |
| C21 | C22 | N4 | H24 | 180.0° | 56.0° |
| C21 | C22 | N4 | H25 | 60.0° | 180.0° |
| C21 | C20 | C19 | N3 | 64.1° | 180.0° |
| C21 | C20 | C19 | H15 | 120.6° | 120.0° |
| C21 | C20 | C19 | H16 | 120.6° | 120.0° |
| C21 | C20 | C19 | H12 | 56.4° | 59.9° |
| C21 | C20 | C19 | H13 | 175.5° | 60.0° |
| C21 | C20 | H15 | H16 | 118.2° | 120.1° |
| C20 | C21 | H17 | H18 | 119.0° | 120.0° |
| C20 | C21 | C22 | H19 | 64.6° | 60.0° |
| C20 | C21 | C22 | H20 | 54.7° | 60.0° |
| C4 | C3 | C23 | N3 | 1.9° | 0.4° |
| C4 | C3 | C23 | C2 | 179.5° | 179.3° |
| C4 | C3 | C23 | N5 | 177.8° | 180.0° |
| C4 | C3 | C2 | N1 | 178.3° | 179.8° |
| C4 | C3 | C2 | H14 | 1.7° | 0.2° |
| N3 | C19 | C20 | H12 | 120.4° | 120.1° |
| N3 | C19 | C20 | H13 | 120.4° | 120.0° |
| C19 | N3 | C23 | C3 | 179.0° | 180.0° |
| C19 | N3 | C23 | N5 | 1.3° | 0.5° |
| N3 | C19 | H12 | H13 | 118.7° | 120.0° |
| N3 | C19 | C20 | H15 | 56.5° | 60.0° |
| N3 | C19 | C20 | H16 | 175.3° | 60.0° |
| C23 | N3 | C19 | C20 | 83.7° | 89.1° |
| N3 | C23 | C3 | N5 | 179.8° | 179.5° |
| N3 | C23 | C3 | C2 | 178.6° | 179.8° |
| N3 | C23 | N5 | C1 | 179.8° | 180.0° |
| C23 | N3 | C19 | H12 | 155.9° | 150.9° |
| C23 | N3 | C19 | H13 | 36.7° | 30.9° |
| C20 | C19 | H12 | H13 | 118.7° | 120.0° |
| C19 | C20 | H15 | H16 | 118.2° | 119.9° |
| C19 | C20 | C21 | H17 | 59.7° | 60.0° |
| C19 | C20 | C21 | H18 | 59.6° | 60.0° |
| C23 | C3 | C2 | N1 | 1.1° | 0.5° |
| C3 | C23 | N5 | C1 | 0.5° | 0.5° |
| C23 | C3 | C2 | H14 | 178.9° | 179.5° |
| C23 | C3 | C4 | H21 | 179.3° | 180.0° |
| C2 | C3 | C23 | N5 | 1.6° | 0.7° |
| C3 | C2 | N1 | H14 | 180.0° | 180.0° |
| C3 | C2 | N1 | C1 | 0.5° | 0.0° |
| C2 | C3 | C4 | H21 | 0.1° | 0.7° |
| C23 | N5 | C1 | N1 | 1.4° | 0.1° |
| C23 | N5 | C1 | N | 177.1° | 179.7° |
| C2 | N1 | C1 | N5 | 1.9° | 0.3° |
| C2 | N1 | C1 | N | 176.6° | 180.0° |
| N5 | C1 | N1 | N | 178.5° | 179.6° |
| N5 | C1 | N | C | 13.6° | 179.8° |
| N5 | C1 | N | H1 | 135.5° | 0.1° |
| N1 | C1 | N | C | 167.8° | 0.1° |
| N1 | C1 | N | H1 | 45.9° | 179.7° |
| C1 | N1 | C2 | H14 | 179.5° | 180.0° |
| C1 | N | C | H1 | 121.9° | 179.8° |
| C1 | N | C | H2 | 180.0° | 60.2° |
| C1 | N | C | H3 | 60.0° | 179.8° |
| C1 | N | C | H4 | 60.0° | 59.8° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 120.0° |
| H1 | N | C | H2 | 58.1° | 120.0° |
| H1 | N | C | H3 | 178.1° | 0.0° |
| H1 | N | C | H4 | 61.9° | 120.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C11 | C12 | H6 | 0.0° | 0.1° |
| H6 | C12 | C13 | H7 | 0.3° | 0.4° |
| H8 | C15 | H9 | H10 | 120.0° | 120.0° |
| H12 | C19 | C20 | H15 | 176.9° | 60.1° |
| H12 | C19 | C20 | H16 | 64.2° | 180.0° |
| H13 | C19 | C20 | H15 | 63.9° | 180.0° |
| H13 | C19 | C20 | H16 | 54.9° | 60.0° |
| H15 | C20 | C21 | H17 | 179.7° | 180.0° |
| H15 | C20 | C21 | H18 | 60.9° | 60.0° |
| H16 | C20 | C21 | H17 | 60.8° | 60.0° |
| H16 | C20 | C21 | H18 | 179.8° | 180.0° |
| H17 | C21 | C22 | H19 | 175.1° | 180.0° |
| H17 | C21 | C22 | H20 | 65.6° | 59.9° |
| H18 | C21 | C22 | H19 | 55.7° | 59.9° |
| H18 | C21 | C22 | H20 | 175.0° | 180.0° |
| H19 | C22 | N4 | H24 | 59.6° | 64.0° |
| H19 | C22 | N4 | H25 | 60.4° | 60.0° |
| H20 | C22 | N4 | H24 | 59.7° | 176.0° |
| H20 | C22 | N4 | H25 | 179.6° | 60.0° |
| H22 | C7 | C8 | H23 | 0.1° | 0.0° |
