JX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | N3 | sing | 1.37Å | 1.41Å | Aromatic |
| C1 | S5 | sing | 1.76Å | 1.84Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.48Å | Aromatic |
| C2 | C8 | sing | 1.43Å | 1.51Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.42Å | Aromatic |
| N3 | C11 | sing | 1.40Å | 1.39Å | |
| N4 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| S5 | C6 | sing | 1.76Å | 1.80Å | Aromatic |
| C6 | C9 | sing | 1.47Å | 1.51Å | |
| C6 | C7 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C19 | sing | 1.51Å | 1.53Å | |
| C9 | N10 | sing | 1.35Å | 1.37Å | |
| C9 | O12 | doub | 1.22Å | 1.24Å | |
| N10 | C20 | sing | 1.47Å | 1.49Å | |
| N10 | C21 | sing | 1.47Å | 1.48Å | |
| C11 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C13 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | CL18 | sing | 1.74Å | 1.79Å | |
| C15 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 105.3° | 107.4° |
| C2 | C1 | S5 | 111.5° | 109.8° |
| C1 | C2 | C7 | 110.0° | 113.0° |
| C1 | C2 | C8 | 106.0° | 106.5° |
| N3 | C1 | S5 | 143.2° | 142.8° |
| C1 | N3 | N4 | 112.5° | 108.1° |
| C1 | N3 | C11 | 118.7° | 125.9° |
| C1 | S5 | C6 | 90.6° | 91.5° |
| C7 | C2 | C8 | 144.0° | 140.5° |
| C2 | C7 | C6 | 116.2° | 115.4° |
| C2 | C7 | H1 | 121.9° | 122.3° |
| C2 | C8 | N4 | 109.4° | 108.6° |
| C2 | C8 | C19 | 123.3° | 125.7° |
| N4 | N3 | C11 | 127.7° | 126.0° |
| N3 | N4 | C8 | 106.6° | 109.4° |
| N3 | C11 | C13 | 113.2° | 120.1° |
| N3 | C11 | C14 | 122.0° | 120.1° |
| N4 | C8 | C19 | 127.3° | 125.7° |
| S5 | C6 | C9 | 123.1° | 124.8° |
| S5 | C6 | C7 | 111.7° | 110.4° |
| C9 | C6 | C7 | 125.2° | 124.8° |
| C6 | C9 | N10 | 127.0° | 120.0° |
| C6 | C9 | O12 | 118.7° | 120.0° |
| C6 | C7 | H1 | 121.9° | 122.3° |
| C8 | C19 | H14 | 109.5° | 109.5° |
| C8 | C19 | H15 | 109.5° | 109.4° |
| C8 | C19 | H16 | 109.5° | 109.5° |
| N10 | C9 | O12 | 114.2° | 120.0° |
| C9 | N10 | C20 | 115.6° | 120.6° |
| C9 | N10 | C21 | 121.8° | 120.7° |
| C20 | N10 | C21 | 122.5° | 118.7° |
| N10 | C20 | C23 | 109.2° | 108.8° |
| N10 | C20 | H4 | 109.6° | 109.6° |
| N10 | C20 | H5 | 109.6° | 109.7° |
| N10 | C21 | C22 | 105.1° | 108.8° |
| N10 | C21 | H6 | 110.5° | 109.6° |
| N10 | C21 | H7 | 110.6° | 109.7° |
| C13 | C11 | C14 | 124.7° | 119.9° |
| C11 | C13 | C17 | 112.8° | 120.0° |
| C11 | C13 | H2 | 123.6° | 120.0° |
| C11 | C14 | C16 | 120.4° | 119.9° |
| C11 | C14 | H12 | 119.8° | 120.0° |
| C13 | C17 | C15 | 125.6° | 120.1° |
| C17 | C13 | H2 | 123.6° | 120.1° |
| C13 | C17 | H3 | 117.2° | 120.0° |
| C14 | C16 | C15 | 116.0° | 120.0° |
| C16 | C14 | H12 | 119.8° | 120.0° |
| C14 | C16 | H13 | 122.0° | 119.9° |
| C16 | C15 | CL18 | 124.0° | 119.9° |
| C16 | C15 | C17 | 120.5° | 120.1° |
| C15 | C16 | H13 | 122.0° | 120.0° |
| CL18 | C15 | C17 | 115.5° | 120.0° |
| C15 | C17 | H3 | 117.2° | 119.9° |
| C20 | C23 | C24 | 113.3° | 109.3° |
| C23 | C20 | H4 | 109.5° | 109.6° |
| C23 | C20 | H5 | 109.5° | 109.5° |
| C20 | C23 | H17 | 108.5° | 109.5° |
| C20 | C23 | H18 | 108.5° | 109.5° |
| C21 | C22 | C24 | 112.9° | 109.3° |
| C22 | C21 | H6 | 110.6° | 109.6° |
| C22 | C21 | H7 | 110.5° | 109.6° |
| C21 | C22 | H8 | 108.6° | 109.5° |
| C21 | C22 | H9 | 108.6° | 109.5° |
| C22 | C24 | C23 | 115.8° | 109.5° |
| C24 | C22 | H8 | 108.6° | 109.5° |
| C24 | C22 | H9 | 108.6° | 109.5° |
| C22 | C24 | H10 | 107.9° | 109.5° |
| C22 | C24 | H11 | 107.9° | 109.5° |
| C23 | C24 | H10 | 107.9° | 109.4° |
| C23 | C24 | H11 | 107.9° | 109.5° |
| C24 | C23 | H17 | 108.5° | 109.5° |
| C24 | C23 | H18 | 108.5° | 109.5° |
| H4 | C20 | H5 | 109.4° | 109.6° |
| H6 | C21 | H7 | 109.5° | 109.6° |
| H8 | C22 | H9 | 109.5° | 109.6° |
| H10 | C24 | H11 | 109.4° | 109.4° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.4° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H17 | C23 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | S5 | 177.3° | 179.9° |
| C1 | C2 | C7 | C8 | 177.4° | 180.0° |
| C2 | C1 | N3 | N4 | 4.6° | 0.0° |
| C2 | C1 | N3 | C11 | 164.3° | 179.7° |
| C1 | C2 | C8 | N4 | 0.5° | 0.0° |
| C2 | C1 | S5 | C6 | 0.5° | 0.0° |
| C1 | C2 | C7 | C6 | 1.0° | 0.0° |
| C1 | C2 | C8 | C19 | 179.8° | 180.0° |
| C1 | C2 | C7 | H1 | 179.0° | 179.9° |
| N3 | C1 | C2 | C7 | 179.2° | 179.9° |
| N3 | C1 | C2 | C8 | 2.4° | 0.0° |
| C1 | N3 | N4 | C11 | 167.7° | 179.8° |
| C1 | N3 | N4 | C8 | 5.0° | 0.0° |
| N3 | C1 | S5 | C6 | 177.8° | 179.9° |
| C1 | N3 | C11 | C13 | 156.6° | 145.3° |
| C1 | N3 | C11 | C14 | 21.1° | 34.8° |
| S5 | C1 | C2 | C7 | 0.9° | 0.0° |
| S5 | C1 | C2 | C8 | 179.3° | 180.0° |
| S5 | C1 | N3 | N4 | 178.1° | 179.9° |
| S5 | C1 | N3 | C11 | 13.0° | 0.1° |
| C1 | S5 | C6 | C9 | 178.7° | 179.9° |
| C1 | S5 | C6 | C7 | 0.0° | 0.0° |
| C7 | C2 | C8 | N4 | 176.9° | 179.9° |
| C2 | C7 | C6 | S5 | 0.6° | 0.0° |
| C2 | C7 | C6 | C9 | 179.3° | 179.9° |
| C2 | C7 | C6 | H1 | 180.0° | 179.9° |
| C7 | C2 | C8 | C19 | 2.3° | 0.0° |
| C2 | C8 | N4 | N3 | 3.2° | 0.0° |
| C2 | C8 | N4 | C19 | 179.2° | 180.0° |
| C8 | C2 | C7 | C6 | 178.4° | 179.9° |
| C8 | C2 | C7 | H1 | 1.6° | 0.1° |
| C2 | C8 | C19 | H14 | 179.2° | 90.0° |
| C2 | C8 | C19 | H15 | 59.1° | 150.0° |
| C2 | C8 | C19 | H16 | 60.9° | 30.0° |
| N3 | N4 | C8 | C19 | 177.6° | 180.0° |
| N4 | N3 | C11 | C13 | 10.5° | 35.0° |
| N4 | N3 | C11 | C14 | 171.9° | 144.9° |
| C11 | N3 | N4 | C8 | 162.7° | 179.8° |
| N3 | C11 | C13 | C14 | 177.6° | 179.9° |
| N3 | C11 | C13 | C17 | 176.8° | 180.0° |
| N3 | C11 | C14 | C16 | 177.4° | 180.0° |
| N3 | C11 | C13 | H2 | 3.2° | 0.2° |
| N3 | C11 | C14 | H12 | 2.5° | 0.1° |
| N4 | C8 | C19 | H14 | 0.0° | 89.9° |
| N4 | C8 | C19 | H15 | 120.0° | 30.1° |
| N4 | C8 | C19 | H16 | 120.0° | 150.0° |
| S5 | C6 | C9 | C7 | 178.5° | 179.9° |
| S5 | C6 | C9 | N10 | 140.1° | 32.9° |
| S5 | C6 | C9 | O12 | 42.6° | 147.2° |
| S5 | C6 | C7 | H1 | 179.4° | 179.9° |
| C6 | C9 | N10 | O12 | 177.3° | 179.9° |
| C6 | C9 | N10 | C20 | 178.6° | 173.8° |
| C6 | C9 | N10 | C21 | 3.9° | 6.2° |
| C9 | C6 | C7 | H1 | 0.7° | 0.0° |
| C7 | C6 | C9 | N10 | 41.3° | 147.1° |
| C7 | C6 | C9 | O12 | 135.9° | 32.8° |
| C8 | C19 | H14 | H15 | 120.0° | 120.0° |
| C8 | C19 | H14 | H16 | 120.0° | 120.0° |
| C8 | C19 | H15 | H16 | 120.0° | 119.9° |
| C9 | N10 | C20 | C21 | 177.4° | 180.0° |
| C9 | N10 | C20 | C23 | 123.4° | 126.5° |
| C9 | N10 | C21 | C22 | 117.5° | 126.4° |
| C9 | N10 | C20 | H4 | 116.6° | 6.6° |
| C9 | N10 | C20 | H5 | 3.5° | 113.7° |
| C9 | N10 | C21 | H6 | 1.8° | 6.6° |
| C9 | N10 | C21 | H7 | 123.2° | 113.7° |
| O12 | C9 | N10 | C20 | 1.3° | 6.3° |
| O12 | C9 | N10 | C21 | 178.7° | 173.7° |
| N10 | C20 | C23 | H4 | 120.0° | 119.8° |
| N10 | C20 | C23 | H5 | 120.0° | 119.9° |
| C20 | N10 | C21 | C22 | 59.8° | 53.6° |
| N10 | C20 | C23 | C24 | 39.5° | 54.6° |
| N10 | C20 | H4 | H5 | 120.2° | 120.5° |
| C20 | N10 | C21 | H6 | 179.1° | 173.4° |
| C20 | N10 | C21 | H7 | 59.6° | 66.2° |
| N10 | C20 | C23 | H17 | 160.1° | 65.4° |
| N10 | C20 | C23 | H18 | 81.0° | 174.6° |
| C21 | N10 | C20 | C23 | 54.0° | 53.6° |
| N10 | C21 | C22 | H6 | 119.3° | 119.8° |
| N10 | C21 | C22 | H7 | 119.3° | 120.0° |
| N10 | C21 | C22 | C24 | 52.2° | 54.6° |
| C21 | N10 | C20 | H4 | 65.9° | 173.4° |
| C21 | N10 | C20 | H5 | 174.0° | 66.2° |
| N10 | C21 | H6 | H7 | 122.0° | 120.5° |
| N10 | C21 | C22 | H8 | 68.3° | 174.6° |
| N10 | C21 | C22 | H9 | 172.7° | 65.3° |
| C11 | C13 | C17 | H2 | 180.0° | 179.8° |
| C13 | C11 | C14 | C16 | 0.0° | 0.0° |
| C11 | C13 | C17 | C15 | 0.6° | 0.3° |
| C11 | C13 | C17 | H3 | 179.4° | 179.8° |
| C13 | C11 | C14 | H12 | 180.0° | 180.0° |
| C14 | C11 | C13 | C17 | 0.8° | 0.0° |
| C11 | C14 | C16 | H12 | 180.0° | 179.9° |
| C11 | C14 | C16 | C15 | 1.1° | 0.2° |
| C14 | C11 | C13 | H2 | 179.2° | 179.8° |
| C11 | C14 | C16 | H13 | 179.0° | 179.7° |
| C13 | C17 | C15 | C16 | 0.4° | 0.5° |
| C13 | C17 | C15 | CL18 | 178.7° | 180.0° |
| C13 | C17 | C15 | H3 | 180.0° | 179.9° |
| C14 | C16 | C15 | H13 | 180.0° | 179.5° |
| C14 | C16 | C15 | CL18 | 179.3° | 180.0° |
| C14 | C16 | C15 | C17 | 1.2° | 0.5° |
| C16 | C15 | CL18 | C17 | 178.2° | 179.5° |
| C16 | C15 | C17 | H3 | 179.6° | 179.6° |
| C15 | C16 | C14 | H12 | 178.9° | 179.7° |
| CL18 | C15 | C17 | H3 | 1.3° | 0.0° |
| CL18 | C15 | C16 | H13 | 0.7° | 0.5° |
| C15 | C17 | C13 | H2 | 179.4° | 180.0° |
| C17 | C15 | C16 | H13 | 178.8° | 180.0° |
| C20 | C23 | C24 | C22 | 41.4° | 61.3° |
| C20 | C23 | C24 | H17 | 120.6° | 119.9° |
| C20 | C23 | C24 | H18 | 120.6° | 120.0° |
| C23 | C20 | H4 | H5 | 120.1° | 120.2° |
| C20 | C23 | C24 | H10 | 162.4° | 58.7° |
| C20 | C23 | C24 | H11 | 79.5° | 178.6° |
| C20 | C23 | H17 | H18 | 118.3° | 120.0° |
| C21 | C22 | C24 | H8 | 120.5° | 119.9° |
| C21 | C22 | C24 | H9 | 120.5° | 119.9° |
| C21 | C22 | C24 | C23 | 48.9° | 61.3° |
| C22 | C21 | H6 | H7 | 122.0° | 120.3° |
| C21 | C22 | H8 | H9 | 118.4° | 120.1° |
| C21 | C22 | C24 | H10 | 169.9° | 58.6° |
| C21 | C22 | C24 | H11 | 72.0° | 178.6° |
| C22 | C24 | C23 | H10 | 121.0° | 120.0° |
| C22 | C24 | C23 | H11 | 120.9° | 120.1° |
| C24 | C22 | C21 | H6 | 171.5° | 174.4° |
| C24 | C22 | C21 | H7 | 67.1° | 65.3° |
| C24 | C22 | H8 | H9 | 118.4° | 120.1° |
| C22 | C24 | H10 | H11 | 117.1° | 120.0° |
| C22 | C24 | C23 | H17 | 162.0° | 58.6° |
| C22 | C24 | C23 | H18 | 79.2° | 178.7° |
| C24 | C23 | C20 | H4 | 80.4° | 174.4° |
| C24 | C23 | C20 | H5 | 159.5° | 65.3° |
| C23 | C24 | C22 | H8 | 71.6° | 178.7° |
| C23 | C24 | C22 | H9 | 169.5° | 58.6° |
| C23 | C24 | H10 | H11 | 117.1° | 120.0° |
| C24 | C23 | H17 | H18 | 118.2° | 120.1° |
| H2 | C13 | C17 | H3 | 0.6° | 0.0° |
| H4 | C20 | C23 | H17 | 40.1° | 54.5° |
| H4 | C20 | C23 | H18 | 159.0° | 65.6° |
| H5 | C20 | C23 | H17 | 79.9° | 174.7° |
| H5 | C20 | C23 | H18 | 38.9° | 54.6° |
| H6 | C21 | C22 | H8 | 51.0° | 65.6° |
| H6 | C21 | C22 | H9 | 68.0° | 54.5° |
| H7 | C21 | C22 | H8 | 172.3° | 54.6° |
| H7 | C21 | C22 | H9 | 53.4° | 174.7° |
| H8 | C22 | C24 | H10 | 49.4° | 61.3° |
| H8 | C22 | C24 | H11 | 167.5° | 58.7° |
| H9 | C22 | C24 | H10 | 69.6° | 178.6° |
| H9 | C22 | C24 | H11 | 48.5° | 61.5° |
| H10 | C24 | C23 | H17 | 77.1° | 178.6° |
| H10 | C24 | C23 | H18 | 41.8° | 61.3° |
| H11 | C24 | C23 | H17 | 41.0° | 61.5° |
| H11 | C24 | C23 | H18 | 159.9° | 58.6° |
| H12 | C14 | C16 | H13 | 1.1° | 0.2° |
| H14 | C19 | H15 | H16 | 119.9° | 120.1° |
