JOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| N1 | C4 | sing | 1.34Å | 1.37Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | O2 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C3 | N2 | sing | 1.46Å | 1.44Å | |
| O3 | C5 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.33Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C8 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 123.9° | 125.3° |
| O1 | C1 | C2 | 127.8° | 125.4° |
| C1 | N1 | C4 | 113.1° | 114.5° |
| N1 | C1 | C2 | 108.3° | 109.2° |
| C1 | N1 | H10 | 123.4° | 122.8° |
| N1 | C4 | C3 | 107.9° | 109.2° |
| N1 | C4 | O2 | 126.0° | 125.4° |
| C4 | N1 | H10 | 123.4° | 122.8° |
| C1 | C2 | C3 | 103.9° | 103.6° |
| C1 | C2 | H13 | 110.9° | 110.6° |
| C1 | C2 | H14 | 110.9° | 110.6° |
| C3 | C4 | O2 | 126.1° | 125.4° |
| C4 | C3 | C2 | 103.3° | 103.5° |
| C4 | C3 | N2 | 111.2° | 110.6° |
| C4 | C3 | H12 | 108.9° | 110.6° |
| C2 | C3 | N2 | 114.8° | 110.6° |
| C2 | C3 | H12 | 108.6° | 110.8° |
| C3 | C2 | H13 | 110.8° | 110.2° |
| C3 | C2 | H14 | 110.9° | 110.9° |
| C3 | N2 | C5 | 121.2° | 120.0° |
| C3 | N2 | H11 | 119.4° | 120.1° |
| N2 | C3 | H12 | 109.8° | 110.6° |
| O3 | C5 | N2 | 122.6° | 120.1° |
| O3 | C5 | C6 | 123.0° | 119.9° |
| N2 | C5 | C6 | 114.3° | 120.0° |
| C5 | N2 | H11 | 119.4° | 120.0° |
| C5 | C6 | C7 | 121.3° | 109.5° |
| C5 | C6 | H1 | 106.5° | 109.4° |
| C5 | C6 | H2 | 106.4° | 109.5° |
| C10 | C9 | C8 | 120.9° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C10 | C9 | H6 | 119.5° | 120.0° |
| C9 | C10 | H7 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C9 | C8 | C13 | 117.8° | 120.0° |
| C8 | C9 | H6 | 119.5° | 120.0° |
| C6 | C7 | C8 | 125.7° | 109.5° |
| C7 | C6 | H1 | 106.4° | 109.5° |
| C7 | C6 | H2 | 106.4° | 109.5° |
| C6 | C7 | H4 | 105.3° | 109.5° |
| C6 | C7 | H5 | 105.3° | 109.5° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C10 | C11 | H3 | 120.0° | 120.0° |
| C11 | C10 | H7 | 119.9° | 120.0° |
| C7 | C8 | C13 | 121.9° | 120.0° |
| C8 | C7 | H4 | 105.3° | 109.5° |
| C8 | C7 | H5 | 105.3° | 109.4° |
| C8 | C13 | C12 | 121.0° | 120.0° |
| C8 | C13 | H9 | 119.5° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | H3 | 120.0° | 120.0° |
| C11 | C12 | H8 | 119.9° | 120.0° |
| C13 | C12 | H8 | 120.0° | 120.1° |
| C12 | C13 | H9 | 119.5° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H13 | C2 | H14 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C2 | 178.7° | 179.7° |
| O1 | C1 | N1 | C4 | 178.9° | 180.0° |
| O1 | C1 | C2 | C3 | 167.3° | 179.9° |
| O1 | C1 | N1 | H10 | 1.1° | 0.0° |
| O1 | C1 | C2 | H13 | 73.6° | 61.8° |
| O1 | C1 | C2 | H14 | 48.2° | 61.2° |
| C1 | N1 | C4 | H10 | 180.0° | 180.0° |
| C1 | N1 | C4 | C3 | 12.1° | 0.0° |
| C1 | N1 | C4 | O2 | 167.9° | 179.8° |
| N1 | C1 | C2 | C3 | 11.3° | 0.4° |
| N1 | C1 | C2 | H13 | 107.8° | 118.5° |
| N1 | C1 | C2 | H14 | 130.4° | 118.5° |
| C4 | N1 | C1 | C2 | 0.2° | 0.3° |
| N1 | C4 | C3 | O2 | 179.9° | 179.8° |
| N1 | C4 | C3 | C2 | 18.2° | 0.2° |
| N1 | C4 | C3 | N2 | 141.8° | 118.7° |
| N1 | C4 | C3 | H12 | 97.0° | 118.4° |
| C1 | C2 | C3 | C4 | 17.3° | 0.3° |
| C1 | C2 | C3 | H13 | 119.1° | 118.4° |
| C1 | C2 | C3 | H14 | 119.1° | 118.7° |
| C1 | C2 | C3 | N2 | 138.6° | 118.9° |
| C2 | C1 | N1 | H10 | 179.8° | 179.7° |
| C1 | C2 | C3 | H12 | 98.2° | 118.2° |
| C1 | C2 | H13 | H14 | 122.6° | 122.9° |
| C4 | C3 | C2 | N2 | 121.2° | 118.5° |
| C4 | C3 | C2 | H12 | 115.5° | 118.6° |
| C4 | C3 | N2 | H12 | 120.6° | 122.8° |
| C4 | C3 | N2 | C5 | 97.7° | 86.4° |
| C3 | C4 | N1 | H10 | 167.9° | 180.0° |
| C4 | C3 | N2 | H11 | 82.4° | 93.5° |
| C4 | C3 | C2 | H13 | 101.8° | 118.7° |
| C4 | C3 | C2 | H14 | 136.4° | 118.3° |
| O2 | C4 | C3 | C2 | 161.7° | 180.0° |
| O2 | C4 | C3 | N2 | 38.1° | 61.5° |
| O2 | C4 | N1 | H10 | 12.1° | 0.2° |
| O2 | C4 | C3 | H12 | 83.0° | 61.4° |
| C2 | C3 | N2 | H12 | 122.6° | 123.0° |
| C2 | C3 | N2 | C5 | 145.5° | 159.4° |
| C2 | C3 | N2 | H11 | 34.4° | 20.6° |
| C3 | C2 | H13 | H14 | 122.6° | 123.1° |
| C3 | N2 | C5 | O3 | 3.4° | 0.0° |
| C3 | N2 | C5 | H11 | 180.0° | 180.0° |
| C3 | N2 | C5 | C6 | 178.2° | 180.0° |
| N2 | C3 | C2 | H13 | 19.5° | 122.8° |
| N2 | C3 | C2 | H14 | 102.3° | 0.2° |
| O3 | C5 | N2 | C6 | 178.4° | 180.0° |
| O3 | C5 | C6 | C7 | 51.9° | 0.0° |
| O3 | C5 | C6 | H1 | 173.5° | 120.0° |
| O3 | C5 | C6 | H2 | 69.8° | 120.1° |
| O3 | C5 | N2 | H11 | 176.5° | 180.0° |
| N2 | C5 | C6 | C7 | 129.8° | 180.0° |
| N2 | C5 | C6 | H1 | 8.1° | 60.0° |
| N2 | C5 | C6 | H2 | 108.6° | 59.9° |
| C5 | N2 | C3 | H12 | 22.9° | 36.4° |
| C5 | C6 | C7 | H1 | 121.7° | 119.9° |
| C5 | C6 | C7 | H2 | 121.6° | 120.0° |
| C5 | C6 | C7 | C8 | 62.7° | 179.9° |
| C5 | C6 | H1 | H2 | 114.7° | 120.0° |
| C5 | C6 | C7 | H4 | 175.1° | 60.1° |
| C5 | C6 | C7 | H5 | 59.4° | 60.0° |
| C6 | C5 | N2 | H11 | 1.8° | 0.1° |
| C10 | C9 | C8 | H6 | 180.0° | 179.4° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.1° | 179.7° |
| C10 | C9 | C8 | C13 | 0.2° | 0.8° |
| C9 | C10 | C11 | C12 | 1.4° | 0.1° |
| C9 | C10 | C11 | H3 | 178.5° | 179.7° |
| C9 | C8 | C7 | C6 | 14.0° | 90.5° |
| C8 | C9 | C10 | C11 | 1.1° | 0.5° |
| C9 | C8 | C7 | C13 | 178.9° | 179.5° |
| C9 | C8 | C13 | C12 | 1.1° | 0.6° |
| C9 | C8 | C7 | H4 | 136.2° | 149.5° |
| C9 | C8 | C7 | H5 | 108.1° | 29.5° |
| C8 | C9 | C10 | H7 | 178.9° | 179.5° |
| C9 | C8 | C13 | H9 | 178.9° | 180.0° |
| C6 | C7 | C8 | H4 | 122.2° | 120.0° |
| C6 | C7 | C8 | H5 | 122.2° | 120.0° |
| C6 | C7 | C8 | C13 | 164.8° | 90.0° |
| C7 | C6 | H1 | H2 | 114.6° | 120.1° |
| C6 | C7 | H4 | H5 | 112.7° | 120.1° |
| C10 | C11 | C12 | H3 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.5° | 0.3° |
| C11 | C10 | C9 | H6 | 178.9° | 179.9° |
| C10 | C11 | C12 | H8 | 179.5° | 179.6° |
| C7 | C8 | C13 | C12 | 180.0° | 180.0° |
| C8 | C7 | C6 | H1 | 58.9° | 60.0° |
| C8 | C7 | C6 | H2 | 175.6° | 60.0° |
| C8 | C7 | H4 | H5 | 112.7° | 119.9° |
| C7 | C8 | C9 | H6 | 1.0° | 0.3° |
| C7 | C8 | C13 | H9 | 0.0° | 0.5° |
| C8 | C13 | C12 | C11 | 0.8° | 0.0° |
| C8 | C13 | C12 | H9 | 180.0° | 179.4° |
| C13 | C8 | C7 | H4 | 42.6° | 30.0° |
| C13 | C8 | C7 | H5 | 73.0° | 150.0° |
| C13 | C8 | C9 | H6 | 179.9° | 179.8° |
| C8 | C13 | C12 | H8 | 179.2° | 179.9° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 178.6° | 180.0° |
| C11 | C12 | C13 | H9 | 179.2° | 179.4° |
| C13 | C12 | C11 | H3 | 179.5° | 180.0° |
| H1 | C6 | C7 | H4 | 63.2° | 180.0° |
| H1 | C6 | C7 | H5 | 178.9° | 59.9° |
| H2 | C6 | C7 | H4 | 53.4° | 60.0° |
| H2 | C6 | C7 | H5 | 62.2° | 180.0° |
| H3 | C11 | C10 | H7 | 1.5° | 0.3° |
| H3 | C11 | C12 | H8 | 0.5° | 0.0° |
| H6 | C9 | C10 | H7 | 1.1° | 0.0° |
| H8 | C12 | C13 | H9 | 0.8° | 0.6° |
| H11 | N2 | C3 | H12 | 157.1° | 143.6° |
| H12 | C3 | C2 | H13 | 142.8° | 0.2° |
| H12 | C3 | C2 | H14 | 21.0° | 123.1° |
