J8N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.76Å | |
| O4 | S2 | doub | 1.42Å | 1.46Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| O3 | S2 | doub | 1.42Å | 1.45Å | |
| S2 | C5 | sing | 1.76Å | 1.63Å | |
| S2 | N1 | sing | 1.66Å | 1.59Å | |
| C5 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | S12 | sing | 1.76Å | 1.71Å | |
| C8 | C9 | doub | 1.40Å | 1.50Å | Aromatic |
| S12 | C13 | sing | 1.76Å | 1.70Å | |
| C18 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C9 | C19 | sing | 1.47Å | 1.49Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | N21 | sing | 1.35Å | 1.33Å | |
| C19 | O20 | doub | 1.22Å | 1.26Å | |
| N21 | C22 | sing | 1.47Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C24 | O25 | sing | 1.43Å | 1.47Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N21 | H7 | sing | 0.97Å | 1.00Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| O25 | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C7 | 115.4° | 119.8° |
| CL1 | C6 | C5 | 120.0° | 119.8° |
| O4 | S2 | O3 | 108.5° | 123.2° |
| O4 | S2 | C5 | 111.9° | 106.4° |
| O4 | S2 | N1 | 108.9° | 106.4° |
| C7 | C6 | C5 | 124.7° | 120.4° |
| C6 | C7 | C8 | 118.7° | 120.0° |
| C6 | C7 | H1 | 120.6° | 120.0° |
| C6 | C5 | S2 | 121.7° | 119.8° |
| C6 | C5 | C10 | 115.8° | 120.4° |
| C7 | C8 | S12 | 115.3° | 120.2° |
| C7 | C8 | C9 | 118.0° | 119.6° |
| C8 | C7 | H1 | 120.6° | 120.0° |
| O3 | S2 | C5 | 103.3° | 106.4° |
| O3 | S2 | N1 | 113.7° | 106.4° |
| C5 | S2 | N1 | 110.5° | 107.2° |
| S2 | C5 | C10 | 122.0° | 119.8° |
| S2 | N1 | H4 | 109.5° | 120.0° |
| S2 | N1 | H5 | 109.5° | 120.0° |
| C5 | C10 | C9 | 122.6° | 119.9° |
| C5 | C10 | H2 | 118.7° | 120.0° |
| S12 | C8 | C9 | 126.7° | 120.2° |
| C8 | S12 | C13 | 107.7° | 103.0° |
| C8 | C9 | C10 | 120.1° | 119.6° |
| C8 | C9 | C19 | 125.2° | 120.2° |
| S12 | C13 | C18 | 120.1° | 120.0° |
| S12 | C13 | C14 | 121.2° | 120.1° |
| C17 | C18 | C13 | 119.4° | 119.9° |
| C18 | C17 | C16 | 121.6° | 120.1° |
| C17 | C18 | H15 | 120.3° | 120.0° |
| C18 | C17 | H16 | 119.2° | 120.0° |
| C18 | C13 | C14 | 118.6° | 119.8° |
| C13 | C18 | H15 | 120.3° | 120.1° |
| C10 | C9 | C19 | 114.7° | 120.2° |
| C9 | C10 | H2 | 118.7° | 120.0° |
| C17 | C16 | C15 | 119.2° | 120.2° |
| C16 | C17 | H16 | 119.2° | 120.0° |
| C17 | C16 | H17 | 120.4° | 119.9° |
| C9 | C19 | N21 | 119.8° | 120.0° |
| C9 | C19 | O20 | 118.5° | 120.0° |
| C13 | C14 | C15 | 122.2° | 120.0° |
| C13 | C14 | H3 | 118.9° | 120.0° |
| C16 | C15 | C14 | 119.0° | 120.0° |
| C16 | C15 | H6 | 120.5° | 120.0° |
| C15 | C16 | H17 | 120.4° | 119.8° |
| C15 | C14 | H3 | 118.9° | 120.0° |
| C14 | C15 | H6 | 120.5° | 120.0° |
| N21 | C19 | O20 | 121.6° | 120.0° |
| C19 | N21 | C22 | 121.0° | 120.0° |
| C19 | N21 | H7 | 119.5° | 120.0° |
| N21 | C22 | C23 | 112.8° | 109.5° |
| C22 | N21 | H7 | 119.5° | 120.0° |
| N21 | C22 | H8 | 108.6° | 109.4° |
| N21 | C22 | H9 | 108.6° | 109.5° |
| C22 | C23 | C24 | 116.8° | 109.5° |
| C23 | C22 | H8 | 108.6° | 109.5° |
| C23 | C22 | H9 | 108.6° | 109.4° |
| C22 | C23 | H10 | 107.6° | 109.5° |
| C22 | C23 | H11 | 107.6° | 109.4° |
| C23 | C24 | O25 | 116.7° | 109.5° |
| C24 | C23 | H10 | 107.6° | 109.6° |
| C24 | C23 | H11 | 107.6° | 109.5° |
| C23 | C24 | H12 | 107.6° | 109.5° |
| C23 | C24 | H13 | 107.6° | 109.5° |
| O25 | C24 | H12 | 107.6° | 109.5° |
| O25 | C24 | H13 | 107.6° | 109.5° |
| C24 | O25 | H14 | 109.5° | 114.0° |
| H4 | N1 | H5 | 109.5° | 120.0° |
| H8 | C22 | H9 | 109.5° | 109.4° |
| H10 | C23 | H11 | 109.5° | 109.4° |
| H12 | C24 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C7 | C5 | 179.5° | 180.0° |
| CL1 | C6 | C7 | C8 | 176.6° | 180.0° |
| CL1 | C6 | C5 | S2 | 3.0° | 0.2° |
| CL1 | C6 | C5 | C10 | 176.0° | 180.0° |
| CL1 | C6 | C7 | H1 | 3.4° | 0.0° |
| O4 | S2 | C5 | C6 | 54.8° | 178.3° |
| O4 | S2 | O3 | C5 | 118.9° | 123.0° |
| O4 | S2 | O3 | N1 | 121.3° | 122.9° |
| O4 | S2 | C5 | N1 | 121.5° | 113.5° |
| O4 | S2 | C5 | C10 | 132.8° | 1.5° |
| O4 | S2 | N1 | H4 | 180.0° | 66.5° |
| O4 | S2 | N1 | H5 | 60.0° | 113.6° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | S2 | 176.4° | 179.8° |
| C7 | C6 | C5 | C10 | 3.5° | 0.0° |
| C6 | C7 | C8 | S12 | 177.4° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C5 | C6 | C7 | C8 | 2.9° | 0.0° |
| C6 | C5 | S2 | O3 | 61.8° | 48.8° |
| C6 | C5 | S2 | C10 | 172.5° | 179.8° |
| C6 | C5 | S2 | N1 | 176.3° | 64.7° |
| C6 | C5 | C10 | C9 | 2.2° | 0.0° |
| C5 | C6 | C7 | H1 | 177.1° | 180.0° |
| C6 | C5 | C10 | H2 | 177.8° | 180.0° |
| C7 | C8 | S12 | C9 | 178.1° | 180.0° |
| C7 | C8 | S12 | C13 | 137.2° | 5.5° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | C19 | 177.8° | 180.0° |
| O3 | S2 | C5 | N1 | 122.0° | 113.5° |
| O3 | S2 | C5 | C10 | 110.7° | 131.5° |
| O3 | S2 | N1 | H4 | 58.9° | 66.5° |
| O3 | S2 | N1 | H5 | 178.9° | 113.5° |
| S2 | C5 | C10 | C9 | 175.1° | 179.7° |
| S2 | C5 | C10 | H2 | 4.9° | 0.2° |
| C5 | S2 | N1 | H4 | 56.7° | 180.0° |
| C5 | S2 | N1 | H5 | 63.3° | 0.0° |
| N1 | S2 | C5 | C10 | 11.2° | 115.0° |
| S2 | N1 | H4 | H5 | 120.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.4° | 0.0° |
| C5 | C10 | C9 | H2 | 180.0° | 180.0° |
| C5 | C10 | C9 | C19 | 178.7° | 180.0° |
| C8 | S12 | C13 | C18 | 62.0° | 95.2° |
| S12 | C8 | C9 | C10 | 178.3° | 180.0° |
| S12 | C8 | C9 | C19 | 0.2° | 0.0° |
| C8 | S12 | C13 | C14 | 118.2° | 85.1° |
| S12 | C8 | C7 | H1 | 2.6° | 0.1° |
| C9 | C8 | S12 | C13 | 44.8° | 174.5° |
| C8 | C9 | C10 | C19 | 178.3° | 179.9° |
| C8 | C9 | C19 | N21 | 119.7° | 180.0° |
| C8 | C9 | C19 | O20 | 63.3° | 0.0° |
| C9 | C8 | C7 | H1 | 179.1° | 180.0° |
| C8 | C9 | C10 | H2 | 179.5° | 180.0° |
| S12 | C13 | C18 | C17 | 178.1° | 179.7° |
| S12 | C13 | C18 | C14 | 179.9° | 179.7° |
| S12 | C13 | C14 | C15 | 178.6° | 179.9° |
| S12 | C13 | C14 | H3 | 1.4° | 0.0° |
| S12 | C13 | C18 | H15 | 1.9° | 0.1° |
| C17 | C18 | C13 | H15 | 180.0° | 179.6° |
| C18 | C17 | C16 | H16 | 180.0° | 179.6° |
| C17 | C18 | C13 | C14 | 2.0° | 0.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.7° |
| C18 | C17 | C16 | H17 | 179.0° | 179.9° |
| C13 | C18 | C17 | C16 | 1.8° | 0.4° |
| C18 | C13 | C14 | C15 | 1.5° | 0.2° |
| C18 | C13 | C14 | H3 | 178.5° | 179.7° |
| C13 | C18 | C17 | H16 | 178.2° | 180.0° |
| C10 | C9 | C19 | N21 | 62.1° | 0.0° |
| C10 | C9 | C19 | O20 | 114.9° | 180.0° |
| C17 | C16 | C15 | H17 | 180.0° | 179.2° |
| C17 | C16 | C15 | C14 | 0.4° | 0.5° |
| C17 | C16 | C15 | H6 | 179.6° | 179.5° |
| C16 | C17 | C18 | H15 | 178.2° | 180.0° |
| C9 | C19 | N21 | O20 | 176.9° | 180.0° |
| C9 | C19 | N21 | C22 | 178.2° | 180.0° |
| C19 | C9 | C10 | H2 | 1.2° | 0.1° |
| C9 | C19 | N21 | H7 | 1.8° | 0.1° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | H6 | 179.3° | 180.0° |
| C14 | C13 | C18 | H15 | 178.0° | 179.6° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C16 | C15 | C14 | H3 | 179.3° | 180.0° |
| C15 | C16 | C17 | H16 | 179.0° | 179.7° |
| C14 | C15 | C16 | H17 | 179.6° | 179.7° |
| C19 | N21 | C22 | H7 | 180.0° | 179.9° |
| C19 | N21 | C22 | C23 | 79.3° | 180.0° |
| C19 | N21 | C22 | H8 | 41.3° | 60.0° |
| C19 | N21 | C22 | H9 | 160.3° | 59.9° |
| O20 | C19 | N21 | C22 | 1.3° | 0.0° |
| O20 | C19 | N21 | H7 | 178.7° | 179.9° |
| N21 | C22 | C23 | H8 | 120.5° | 120.0° |
| N21 | C22 | C23 | H9 | 120.5° | 120.1° |
| N21 | C22 | C23 | C24 | 53.3° | 179.9° |
| N21 | C22 | H8 | H9 | 118.5° | 120.0° |
| N21 | C22 | C23 | H10 | 174.3° | 59.9° |
| N21 | C22 | C23 | H11 | 67.8° | 60.0° |
| C22 | C23 | C24 | H10 | 121.0° | 120.1° |
| C22 | C23 | C24 | H11 | 121.1° | 120.0° |
| C22 | C23 | C24 | O25 | 75.8° | 180.0° |
| C23 | C22 | N21 | H7 | 100.7° | 0.1° |
| C23 | C22 | H8 | H9 | 118.5° | 120.0° |
| C22 | C23 | H10 | H11 | 116.6° | 119.9° |
| C22 | C23 | C24 | H12 | 163.2° | 60.0° |
| C22 | C23 | C24 | H13 | 45.3° | 60.0° |
| C23 | C24 | O25 | H12 | 121.0° | 120.0° |
| C23 | C24 | O25 | H13 | 121.1° | 120.0° |
| C24 | C23 | C22 | H8 | 67.2° | 59.9° |
| C24 | C23 | C22 | H9 | 173.8° | 60.0° |
| C24 | C23 | H10 | H11 | 116.7° | 120.0° |
| C23 | C24 | H12 | H13 | 116.7° | 120.0° |
| C23 | C24 | O25 | H14 | 85.6° | 180.0° |
| O25 | C24 | C23 | H10 | 45.3° | 59.9° |
| O25 | C24 | C23 | H11 | 163.2° | 60.1° |
| O25 | C24 | H12 | H13 | 116.7° | 120.0° |
| H3 | C14 | C15 | H6 | 0.7° | 0.1° |
| H6 | C15 | C16 | H17 | 0.4° | 0.3° |
| H7 | N21 | C22 | H8 | 138.7° | 120.1° |
| H7 | N21 | C22 | H9 | 19.7° | 119.9° |
| H8 | C22 | C23 | H10 | 53.8° | 179.9° |
| H8 | C22 | C23 | H11 | 171.7° | 60.0° |
| H9 | C22 | C23 | H10 | 65.2° | 60.1° |
| H9 | C22 | C23 | H11 | 52.7° | 180.0° |
| H10 | C23 | C24 | H12 | 75.8° | 180.0° |
| H10 | C23 | C24 | H13 | 166.4° | 60.0° |
| H11 | C23 | C24 | H12 | 42.1° | 60.0° |
| H11 | C23 | C24 | H13 | 75.7° | 180.0° |
| H12 | C24 | O25 | H14 | 153.3° | 60.0° |
| H13 | C24 | O25 | H14 | 35.4° | 60.0° |
| H15 | C18 | C17 | H16 | 1.8° | 0.4° |
| H16 | C17 | C16 | H17 | 1.0° | 0.5° |
