J6X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C11 | sing | 1.31Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.35Å | Aromatic |
| C5 | C7 | sing | 1.45Å | 1.34Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.33Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.62Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.47Å | 1.32Å | |
| C8 | S1 | sing | 1.75Å | 1.55Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.33Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.66Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | S2 | sing | 1.76Å | 1.58Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C11 | 112.0° | 116.9° |
| N1 | C9 | C8 | 125.1° | 125.5° |
| N1 | C9 | S2 | 110.1° | 109.0° |
| N1 | C11 | C10 | 115.4° | 115.9° |
| N1 | C11 | C12 | 122.5° | 122.1° |
| C5 | C4 | C3 | 120.9° | 120.4° |
| C4 | C5 | C6 | 119.7° | 118.8° |
| C4 | C5 | C7 | 127.7° | 129.2° |
| C5 | C4 | H1 | 119.6° | 119.7° |
| C4 | C3 | C2 | 119.1° | 120.6° |
| C3 | C4 | H1 | 119.5° | 119.8° |
| C4 | C3 | H8 | 120.5° | 119.6° |
| C6 | C5 | C7 | 112.6° | 112.0° |
| C5 | C6 | C1 | 122.0° | 119.7° |
| C5 | C6 | S1 | 107.4° | 109.9° |
| C5 | C7 | C8 | 112.5° | 114.6° |
| C5 | C7 | O1 | 123.4° | 122.7° |
| C1 | C6 | S1 | 130.6° | 130.4° |
| C6 | C1 | C2 | 120.3° | 120.3° |
| C6 | C1 | H5 | 119.9° | 119.9° |
| C6 | S1 | C8 | 97.0° | 92.4° |
| C8 | C7 | O1 | 123.7° | 122.7° |
| C7 | C8 | C9 | 125.8° | 124.4° |
| C7 | C8 | S1 | 110.3° | 111.2° |
| C7 | O1 | H10 | 109.5° | 114.1° |
| C9 | C8 | S1 | 123.2° | 124.4° |
| C8 | C9 | S2 | 124.1° | 125.5° |
| C11 | C10 | S2 | 105.9° | 108.3° |
| C10 | C11 | C12 | 122.1° | 122.1° |
| C11 | C10 | H3 | 127.1° | 125.8° |
| C10 | S2 | C9 | 96.3° | 89.9° |
| S2 | C10 | H3 | 127.1° | 125.9° |
| C1 | C2 | C3 | 118.0° | 120.2° |
| C2 | C1 | H5 | 119.9° | 119.8° |
| C1 | C2 | H6 | 121.0° | 120.0° |
| C3 | C2 | H6 | 121.0° | 119.9° |
| C2 | C3 | H8 | 120.4° | 119.7° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C8 | C7 | 172.2° | 180.0° |
| N1 | C9 | C8 | S2 | 169.7° | 180.0° |
| N1 | C9 | C8 | S1 | 18.3° | 0.1° |
| C9 | N1 | C11 | C10 | 5.4° | 0.0° |
| N1 | C9 | S2 | C10 | 4.5° | 0.0° |
| C9 | N1 | C11 | C12 | 176.2° | 180.0° |
| C11 | N1 | C9 | C8 | 177.1° | 180.0° |
| N1 | C11 | C10 | C12 | 178.4° | 180.0° |
| N1 | C11 | C10 | S2 | 2.0° | 0.0° |
| C11 | N1 | C9 | S2 | 6.2° | 0.1° |
| N1 | C11 | C10 | H3 | 178.0° | 179.9° |
| N1 | C11 | C12 | H11 | 0.0° | 90.0° |
| N1 | C11 | C12 | H12 | 120.0° | 150.0° |
| N1 | C11 | C12 | H13 | 120.0° | 30.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C6 | C1 | 0.0° | 0.0° |
| C4 | C5 | C6 | S1 | 179.7° | 180.0° |
| C4 | C5 | C7 | C8 | 176.8° | 180.0° |
| C4 | C5 | C7 | O1 | 3.8° | 0.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H8 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | C7 | 178.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H8 | 180.0° | 179.9° |
| C4 | C3 | C2 | H6 | 179.8° | 180.0° |
| C5 | C6 | C1 | S1 | 179.7° | 180.0° |
| C6 | C5 | C7 | C8 | 4.8° | 0.0° |
| C6 | C5 | C7 | O1 | 177.7° | 180.0° |
| C5 | C6 | S1 | C8 | 2.2° | 0.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | H1 | 179.9° | 179.7° |
| C5 | C6 | C1 | H5 | 179.9° | 180.0° |
| C7 | C5 | C6 | C1 | 178.6° | 180.0° |
| C7 | C5 | C6 | S1 | 1.1° | 0.0° |
| C5 | C7 | C8 | O1 | 172.9° | 179.9° |
| C5 | C7 | C8 | C9 | 177.0° | 179.9° |
| C5 | C7 | C8 | S1 | 6.3° | 0.0° |
| C7 | C5 | C4 | H1 | 1.5° | 0.3° |
| C5 | C7 | O1 | H10 | 180.0° | 90.0° |
| C1 | C6 | S1 | C8 | 178.0° | 180.0° |
| C6 | C1 | C2 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H6 | 179.8° | 180.0° |
| C6 | S1 | C8 | C7 | 5.0° | 0.0° |
| C6 | S1 | C8 | C9 | 175.9° | 179.9° |
| S1 | C6 | C1 | C2 | 179.6° | 180.0° |
| S1 | C6 | C1 | H5 | 0.4° | 0.0° |
| C7 | C8 | C9 | S1 | 169.6° | 180.0° |
| C7 | C8 | C9 | S2 | 18.2° | 0.0° |
| C8 | C7 | O1 | H10 | 7.8° | 89.9° |
| O1 | C7 | C8 | C9 | 10.1° | 0.0° |
| O1 | C7 | C8 | S1 | 179.2° | 180.0° |
| C8 | C9 | S2 | C10 | 175.5° | 180.0° |
| S1 | C8 | C9 | S2 | 151.4° | 179.9° |
| C11 | C10 | S2 | H3 | 180.0° | 179.9° |
| C11 | C10 | S2 | C9 | 1.5° | 0.0° |
| C10 | C11 | C12 | H11 | 178.2° | 90.0° |
| C10 | C11 | C12 | H12 | 61.8° | 30.0° |
| C10 | C11 | C12 | H13 | 58.2° | 150.0° |
| S2 | C10 | C11 | C12 | 179.6° | 180.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C1 | C2 | C3 | H8 | 179.8° | 180.0° |
| C2 | C3 | C4 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H5 | 179.8° | 179.9° |
| C9 | S2 | C10 | H3 | 178.5° | 180.0° |
| C12 | C11 | C10 | H3 | 0.4° | 0.1° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| H1 | C4 | C3 | H8 | 0.2° | 0.2° |
| H5 | C1 | C2 | H6 | 0.2° | 0.0° |
| H6 | C2 | C3 | H8 | 0.2° | 0.1° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
