J4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.75Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.42Å | |
| O7 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.51Å | 1.43Å | |
| C9 | N10 | sing | 1.35Å | 1.31Å | Aromatic |
| C9 | N13 | doub | 1.31Å | 1.31Å | Aromatic |
| N10 | N11 | sing | 1.29Å | 1.37Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.34Å | Aromatic |
| N12 | N13 | sing | 1.29Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.2° | 120.0° |
| C1 | C2 | C3 | 118.4° | 120.0° |
| C2 | C1 | H1 | 118.4° | 120.0° |
| C1 | C2 | H2 | 120.8° | 119.9° |
| C1 | C6 | C5 | 117.6° | 119.9° |
| C1 | C6 | O7 | 127.5° | 120.0° |
| C6 | C1 | H1 | 118.4° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.1° |
| C2 | C3 | CL1 | 123.5° | 119.9° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C4 | C3 | CL1 | 117.2° | 120.0° |
| C3 | C4 | C5 | 121.5° | 120.0° |
| C3 | C4 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H4 | 119.2° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | O7 | 115.0° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | O7 | C8 | 114.5° | 116.9° |
| O7 | C8 | C9 | 109.0° | 109.4° |
| O7 | C8 | H8 | 109.6° | 109.5° |
| O7 | C8 | H8A | 109.6° | 109.5° |
| C8 | C9 | N10 | 124.3° | 126.7° |
| C8 | C9 | N13 | 118.7° | 126.6° |
| C9 | C8 | H8 | 109.6° | 109.5° |
| C9 | C8 | H8A | 109.6° | 109.5° |
| N10 | C9 | N13 | 117.0° | 106.7° |
| C9 | N10 | N11 | 104.6° | 107.1° |
| C9 | N10 | HN10 | 127.7° | 126.5° |
| C9 | N13 | N12 | 100.7° | 107.9° |
| N10 | N11 | N12 | 106.4° | 108.9° |
| N11 | N10 | HN10 | 127.7° | 126.5° |
| N11 | N12 | N13 | 111.3° | 109.4° |
| H8 | C8 | H8A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | CL1 | 178.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | O7 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C1 | C6 | C5 | O7 | 179.7° | 180.0° |
| C1 | C6 | O7 | C8 | 4.4° | 180.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | CL1 | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.8° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 178.7° | 180.0° |
| CL1 | C3 | C4 | C5 | 177.7° | 180.0° |
| CL1 | C3 | C2 | H2 | 1.7° | 0.0° |
| CL1 | C3 | C4 | H4 | 2.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 178.8° | 180.0° |
| C5 | C6 | O7 | C8 | 175.2° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.8° |
| C6 | C5 | C4 | H4 | 178.7° | 180.0° |
| C6 | O7 | C8 | C9 | 63.3° | 180.0° |
| O7 | C6 | C1 | H1 | 0.5° | 0.2° |
| O7 | C6 | C5 | H5 | 1.2° | 0.0° |
| C6 | O7 | C8 | H8 | 176.8° | 60.0° |
| C6 | O7 | C8 | H8A | 56.6° | 60.0° |
| O7 | C8 | C9 | H8 | 119.9° | 120.0° |
| O7 | C8 | C9 | H8A | 119.9° | 120.0° |
| O7 | C8 | C9 | N10 | 127.7° | 0.0° |
| O7 | C8 | C9 | N13 | 55.1° | 179.7° |
| O7 | C8 | H8 | H8A | 120.2° | 120.0° |
| C8 | C9 | N10 | N13 | 177.2° | 179.8° |
| C8 | C9 | N10 | N11 | 178.0° | 180.0° |
| C8 | C9 | N13 | N12 | 178.7° | 179.9° |
| C9 | C8 | H8 | H8A | 120.2° | 120.0° |
| C8 | C9 | N10 | HN10 | 2.0° | 0.0° |
| C9 | N10 | N11 | HN10 | 180.0° | 180.0° |
| C9 | N10 | N11 | N12 | 0.2° | 0.1° |
| N10 | C9 | N13 | N12 | 1.3° | 0.4° |
| N10 | C9 | C8 | H8 | 112.3° | 120.0° |
| N10 | C9 | C8 | H8A | 7.8° | 119.9° |
| N13 | C9 | N10 | N11 | 0.8° | 0.2° |
| C9 | N13 | N12 | N11 | 1.4° | 0.4° |
| N13 | C9 | C8 | H8 | 64.9° | 59.7° |
| N13 | C9 | C8 | H8A | 175.0° | 60.3° |
| N13 | C9 | N10 | HN10 | 179.2° | 179.8° |
| N10 | N11 | N12 | N13 | 1.0° | 0.3° |
| N12 | N11 | N10 | HN10 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.2° |
| H4 | C4 | C5 | H5 | 1.3° | 0.0° |
