J3X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.39Å | Aromatic |
| C3 | O1 | sing | 1.34Å | 1.36Å | Aromatic |
| C3 | BR1 | sing | 1.89Å | 1.94Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| C6 | N1 | sing | 1.33Å | 1.46Å | |
| C6 | C7 | sing | 1.52Å | 1.52Å | |
| C6 | O2 | doub | 1.21Å | 1.17Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| S1 | C7 | sing | 1.84Å | 1.79Å | |
| S1 | C8 | sing | 1.83Å | 1.82Å | |
| C8 | C9 | sing | 1.52Å | 1.53Å | |
| C8 | C12 | sing | 1.52Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | N2 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N2 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C13 | O3 | doub | 1.21Å | 1.18Å | |
| C13 | N2 | sing | 1.35Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | CL1 | sing | 1.80Å | 1.07Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 106.4° | 106.9° |
| C1 | C2 | C5 | 128.1° | 125.7° |
| C1 | C2 | O1 | 109.7° | 108.4° |
| C2 | C1 | H1 | 126.8° | 126.6° |
| C1 | C4 | C3 | 108.0° | 106.8° |
| C4 | C1 | H1 | 126.8° | 126.5° |
| C1 | C4 | H2 | 125.9° | 126.6° |
| C5 | C2 | O1 | 122.3° | 125.8° |
| C2 | C5 | N1 | 111.3° | 109.5° |
| C2 | C5 | H3 | 109.0° | 109.4° |
| C2 | C5 | H4 | 109.0° | 109.4° |
| C2 | O1 | C3 | 107.5° | 109.5° |
| C4 | C3 | O1 | 108.3° | 108.4° |
| C4 | C3 | BR1 | 129.2° | 125.8° |
| C3 | C4 | H2 | 126.0° | 126.6° |
| O1 | C3 | BR1 | 122.4° | 125.8° |
| C5 | N1 | C6 | 125.6° | 121.1° |
| C5 | N1 | C8 | 121.3° | 121.1° |
| N1 | C5 | H3 | 109.0° | 109.5° |
| N1 | C5 | H4 | 109.0° | 109.5° |
| N1 | C6 | C7 | 114.4° | 116.4° |
| N1 | C6 | O2 | 124.3° | 121.8° |
| C6 | N1 | C8 | 113.0° | 117.8° |
| C7 | C6 | O2 | 121.3° | 121.8° |
| C6 | C7 | S1 | 108.1° | 102.2° |
| C6 | C7 | H5 | 109.8° | 110.8° |
| C6 | C7 | H6 | 109.8° | 110.8° |
| N1 | C8 | S1 | 110.0° | 103.6° |
| N1 | C8 | C9 | 114.4° | 111.2° |
| N1 | C8 | C12 | 118.5° | 111.1° |
| C7 | S1 | C8 | 94.5° | 94.0° |
| S1 | C7 | H5 | 109.8° | 110.8° |
| S1 | C7 | H6 | 109.8° | 110.9° |
| S1 | C8 | C9 | 89.8° | 109.7° |
| S1 | C8 | C12 | 105.5° | 109.7° |
| C9 | C8 | C12 | 114.3° | 111.2° |
| C8 | C9 | C10 | 117.2° | 109.4° |
| C8 | C9 | H7 | 107.5° | 109.5° |
| C8 | C9 | H17 | 107.5° | 109.4° |
| C8 | C12 | C11 | 113.3° | 109.4° |
| C8 | C12 | H12 | 108.5° | 109.5° |
| C8 | C12 | H13 | 108.5° | 109.5° |
| C9 | C10 | N2 | 113.9° | 108.7° |
| C10 | C9 | H7 | 107.5° | 109.5° |
| C9 | C10 | H8 | 108.4° | 109.6° |
| C9 | C10 | H9 | 108.4° | 109.7° |
| C10 | C9 | H17 | 107.5° | 109.5° |
| C10 | N2 | C11 | 123.9° | 118.9° |
| C10 | N2 | C13 | 114.8° | 120.6° |
| N2 | C10 | H8 | 108.3° | 109.6° |
| N2 | C10 | H9 | 108.4° | 109.6° |
| C12 | C11 | N2 | 106.7° | 108.7° |
| C12 | C11 | H10 | 110.2° | 109.5° |
| C12 | C11 | H11 | 110.1° | 109.6° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C11 | C12 | H13 | 108.5° | 109.4° |
| C11 | N2 | C13 | 121.4° | 120.5° |
| N2 | C11 | H10 | 110.1° | 109.6° |
| N2 | C11 | H11 | 110.2° | 109.6° |
| C14 | C13 | O3 | 121.2° | 120.0° |
| C14 | C13 | N2 | 122.3° | 120.0° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.6° | 109.4° |
| C13 | C14 | CL1 | 109.2° | 109.5° |
| O3 | C13 | N2 | 116.5° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 111.0° |
| H7 | C9 | H17 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.7° |
| H10 | C11 | H11 | 109.5° | 109.7° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.4° | 109.5° |
| H14 | C14 | CL1 | 109.6° | 109.5° |
| H15 | C14 | CL1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C2 | C5 | O1 | 179.4° | 179.9° |
| C2 | C1 | C4 | C3 | 0.1° | 0.0° |
| C1 | C2 | O1 | C3 | 0.2° | 0.0° |
| C1 | C2 | C5 | N1 | 141.1° | 84.9° |
| C2 | C1 | C4 | H2 | 180.0° | 179.9° |
| C1 | C2 | C5 | H3 | 20.8° | 155.1° |
| C1 | C2 | C5 | H4 | 98.6° | 35.1° |
| C4 | C1 | C2 | C5 | 179.4° | 179.9° |
| C4 | C1 | C2 | O1 | 0.1° | 0.0° |
| C1 | C4 | C3 | H2 | 180.0° | 179.9° |
| C1 | C4 | C3 | O1 | 0.2° | 0.0° |
| C1 | C4 | C3 | BR1 | 179.9° | 180.0° |
| C5 | C2 | O1 | C3 | 179.3° | 180.0° |
| C2 | C5 | N1 | H3 | 120.3° | 119.9° |
| C2 | C5 | N1 | H4 | 120.3° | 120.0° |
| C2 | C5 | N1 | C6 | 73.7° | 84.3° |
| C2 | C5 | N1 | C8 | 110.9° | 95.6° |
| C5 | C2 | C1 | H1 | 0.6° | 0.2° |
| C2 | C5 | H3 | H4 | 119.1° | 119.9° |
| C2 | O1 | C3 | C4 | 0.2° | 0.0° |
| C2 | O1 | C3 | BR1 | 179.8° | 180.0° |
| O1 | C2 | C5 | N1 | 38.3° | 95.0° |
| O1 | C2 | C1 | H1 | 179.9° | 179.7° |
| O1 | C2 | C5 | H3 | 158.6° | 25.0° |
| O1 | C2 | C5 | H4 | 82.0° | 145.0° |
| C4 | C3 | O1 | BR1 | 180.0° | 179.9° |
| C3 | C4 | C1 | H1 | 180.0° | 179.8° |
| O1 | C3 | C4 | H2 | 179.8° | 180.0° |
| BR1 | C3 | C4 | H2 | 0.1° | 0.1° |
| C5 | N1 | C6 | C8 | 175.8° | 179.9° |
| C5 | N1 | C6 | C7 | 176.8° | 180.0° |
| C5 | N1 | C6 | O2 | 3.5° | 0.3° |
| C5 | N1 | C8 | S1 | 175.4° | 163.7° |
| C5 | N1 | C8 | C9 | 76.2° | 45.8° |
| C5 | N1 | C8 | C12 | 63.2° | 78.6° |
| N1 | C5 | H3 | H4 | 119.2° | 120.1° |
| N1 | C6 | C7 | O2 | 179.7° | 179.7° |
| N1 | C6 | C7 | S1 | 2.1° | 16.2° |
| C6 | N1 | C8 | S1 | 0.6° | 16.2° |
| C6 | N1 | C8 | C9 | 99.8° | 134.1° |
| C6 | N1 | C8 | C12 | 120.8° | 101.5° |
| C6 | N1 | C5 | H3 | 46.6° | 155.7° |
| C6 | N1 | C5 | H4 | 166.1° | 35.7° |
| N1 | C6 | C7 | H5 | 117.7° | 101.9° |
| N1 | C6 | C7 | H6 | 121.9° | 134.4° |
| C7 | C6 | N1 | C8 | 1.0° | 0.1° |
| C6 | C7 | S1 | H5 | 119.8° | 118.2° |
| C6 | C7 | S1 | H6 | 119.8° | 118.2° |
| C6 | C7 | S1 | C8 | 2.0° | 21.3° |
| C6 | C7 | H5 | H6 | 120.6° | 123.6° |
| O2 | C6 | N1 | C8 | 179.3° | 179.8° |
| O2 | C6 | C7 | S1 | 178.2° | 164.1° |
| O2 | C6 | C7 | H5 | 62.0° | 77.8° |
| O2 | C6 | C7 | H6 | 58.4° | 45.9° |
| N1 | C8 | S1 | C7 | 1.6° | 21.6° |
| N1 | C8 | S1 | C9 | 115.9° | 118.8° |
| N1 | C8 | S1 | C12 | 128.9° | 118.7° |
| N1 | C8 | C9 | C12 | 141.1° | 124.4° |
| N1 | C8 | C9 | C10 | 132.9° | 64.6° |
| N1 | C8 | C12 | C11 | 178.9° | 64.7° |
| C8 | N1 | C5 | H3 | 128.8° | 24.4° |
| C8 | N1 | C5 | H4 | 9.4° | 144.4° |
| N1 | C8 | C9 | H7 | 105.9° | 175.3° |
| N1 | C8 | C12 | H12 | 58.4° | 55.3° |
| N1 | C8 | C12 | H13 | 60.5° | 175.3° |
| N1 | C8 | C9 | H17 | 11.8° | 55.3° |
| C7 | S1 | C8 | C9 | 117.5° | 140.4° |
| C7 | S1 | C8 | C12 | 127.3° | 97.1° |
| S1 | C7 | H5 | H6 | 120.6° | 123.6° |
| S1 | C8 | C9 | C12 | 106.9° | 121.6° |
| S1 | C8 | C9 | C10 | 115.1° | 178.7° |
| S1 | C8 | C12 | C11 | 57.4° | 178.7° |
| C8 | S1 | C7 | H5 | 117.8° | 96.9° |
| C8 | S1 | C7 | H6 | 121.8° | 139.4° |
| S1 | C8 | C9 | H7 | 6.0° | 61.3° |
| S1 | C8 | C12 | H12 | 178.0° | 58.7° |
| S1 | C8 | C12 | H13 | 63.2° | 61.3° |
| S1 | C8 | C9 | H17 | 123.8° | 58.8° |
| C8 | C9 | C10 | H7 | 121.1° | 120.0° |
| C8 | C9 | C10 | H17 | 121.1° | 119.9° |
| C8 | C9 | C10 | N2 | 32.4° | 53.6° |
| C9 | C8 | C12 | C11 | 39.5° | 59.7° |
| C8 | C9 | H7 | H17 | 116.5° | 120.0° |
| C8 | C9 | C10 | H8 | 153.1° | 173.3° |
| C8 | C9 | C10 | H9 | 88.2° | 66.2° |
| C9 | C8 | C12 | H12 | 81.0° | 179.7° |
| C9 | C8 | C12 | H13 | 160.1° | 60.3° |
| C12 | C8 | C9 | C10 | 8.2° | 59.7° |
| C8 | C12 | C11 | H12 | 120.6° | 120.0° |
| C8 | C12 | C11 | H13 | 120.5° | 120.0° |
| C8 | C12 | C11 | N2 | 59.6° | 53.5° |
| C12 | C8 | C9 | H7 | 113.0° | 60.3° |
| C8 | C12 | C11 | H10 | 179.2° | 66.3° |
| C8 | C12 | C11 | H11 | 59.9° | 173.3° |
| C8 | C12 | H12 | H13 | 118.3° | 120.1° |
| C12 | C8 | C9 | H17 | 129.3° | 179.7° |
| C9 | C10 | N2 | H8 | 120.6° | 119.7° |
| C9 | C10 | N2 | H9 | 120.6° | 119.8° |
| C9 | C10 | N2 | C11 | 9.5° | 54.3° |
| C9 | C10 | N2 | C13 | 171.4° | 125.7° |
| C10 | C9 | H7 | H17 | 116.5° | 120.1° |
| C9 | C10 | H8 | H9 | 118.0° | 120.5° |
| C10 | N2 | C11 | C12 | 35.5° | 54.2° |
| C10 | N2 | C11 | C13 | 179.0° | 180.0° |
| C10 | N2 | C13 | C14 | 178.9° | 180.0° |
| C10 | N2 | C13 | O3 | 0.3° | 0.1° |
| N2 | C10 | C9 | H7 | 88.7° | 66.4° |
| N2 | C10 | H8 | H9 | 118.0° | 120.4° |
| C10 | N2 | C11 | H10 | 155.0° | 65.5° |
| C10 | N2 | C11 | H11 | 84.1° | 174.0° |
| N2 | C10 | C9 | H17 | 153.6° | 173.5° |
| C12 | C11 | N2 | H10 | 119.6° | 119.7° |
| C12 | C11 | N2 | H11 | 119.6° | 119.8° |
| C12 | C11 | N2 | C13 | 143.6° | 125.8° |
| C12 | C11 | H10 | H11 | 121.3° | 120.3° |
| C11 | C12 | H12 | H13 | 118.2° | 120.0° |
| C11 | N2 | C13 | C14 | 2.0° | 0.1° |
| C11 | N2 | C13 | O3 | 179.4° | 180.0° |
| C11 | N2 | C10 | H8 | 130.2° | 174.0° |
| C11 | N2 | C10 | H9 | 111.1° | 65.6° |
| N2 | C11 | H10 | H11 | 121.3° | 120.5° |
| N2 | C11 | C12 | H12 | 60.9° | 173.5° |
| N2 | C11 | C12 | H13 | 179.8° | 66.5° |
| C14 | C13 | O3 | N2 | 178.6° | 179.9° |
| C13 | C14 | H14 | H15 | 120.1° | 119.9° |
| C13 | C14 | H14 | CL1 | 119.7° | 120.0° |
| C13 | C14 | H15 | CL1 | 119.7° | 120.0° |
| O3 | C13 | C14 | H14 | 119.1° | 120.0° |
| O3 | C13 | C14 | H15 | 1.0° | 120.0° |
| O3 | C13 | C14 | CL1 | 121.0° | 0.0° |
| C13 | N2 | C10 | H8 | 50.8° | 6.0° |
| C13 | N2 | C10 | H9 | 68.0° | 114.5° |
| C13 | N2 | C11 | H10 | 24.0° | 114.5° |
| C13 | N2 | C11 | H11 | 96.9° | 6.0° |
| N2 | C13 | C14 | H14 | 59.5° | 60.0° |
| N2 | C13 | C14 | H15 | 179.6° | 60.0° |
| N2 | C13 | C14 | CL1 | 60.5° | 180.0° |
| H1 | C1 | C4 | H2 | 0.0° | 0.3° |
| H7 | C9 | C10 | H8 | 31.9° | 53.3° |
| H7 | C9 | C10 | H9 | 150.7° | 173.8° |
| H8 | C10 | C9 | H17 | 85.8° | 66.8° |
| H9 | C10 | C9 | H17 | 32.9° | 53.7° |
| H10 | C11 | C12 | H12 | 58.6° | 53.8° |
| H10 | C11 | C12 | H13 | 60.3° | 173.8° |
| H11 | C11 | C12 | H12 | 179.5° | 66.6° |
| H11 | C11 | C12 | H13 | 60.6° | 53.4° |
| H14 | C14 | H15 | CL1 | 120.1° | 120.0° |
