J0L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N13 | sing | 1.47Å | 1.44Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C4 | sing | 1.40Å | 1.38Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | N9 | sing | 1.40Å | 1.39Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| N9 | C8 | sing | 1.34Å | 1.38Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C12 | sing | 1.53Å | 1.53Å | |
| C7 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | O10 | doub | 1.21Å | 1.22Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N13 | C4 | 125.1° | 120.0° |
| N13 | C14 | H10 | 109.5° | 109.5° |
| N13 | C14 | H11 | 109.5° | 109.5° |
| N13 | C14 | H12 | 109.5° | 109.5° |
| C14 | N13 | H13 | 105.4° | 120.0° |
| C2 | C1 | C4 | 122.0° | 120.3° |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C2 | C1 | H1 | 119.0° | 119.9° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C1 | C4 | N13 | 123.5° | 120.0° |
| C1 | C4 | C5 | 115.1° | 120.0° |
| C4 | C1 | H1 | 119.0° | 119.9° |
| C2 | C3 | C6 | 117.8° | 120.1° |
| C3 | C2 | H2 | 119.5° | 120.1° |
| C2 | C3 | H3 | 121.1° | 120.0° |
| N13 | C4 | C5 | 121.4° | 120.0° |
| C4 | N13 | H13 | 105.5° | 120.0° |
| C4 | C5 | C6 | 123.6° | 118.9° |
| C4 | C5 | N9 | 127.5° | 130.9° |
| C3 | C6 | C5 | 120.5° | 120.9° |
| C3 | C6 | C7 | 129.7° | 132.8° |
| C6 | C3 | H3 | 121.1° | 120.0° |
| C6 | C5 | N9 | 108.9° | 110.3° |
| C5 | C6 | C7 | 109.8° | 106.3° |
| C5 | N9 | C8 | 112.1° | 112.2° |
| C5 | N9 | H14 | 124.0° | 123.9° |
| C6 | C7 | C8 | 101.6° | 104.1° |
| C6 | C7 | C12 | 111.5° | 110.5° |
| C6 | C7 | C11 | 112.2° | 110.5° |
| N9 | C8 | C7 | 107.5° | 107.1° |
| N9 | C8 | O10 | 125.0° | 126.5° |
| C8 | N9 | H14 | 123.9° | 123.9° |
| C8 | C7 | C12 | 109.2° | 110.5° |
| C8 | C7 | C11 | 110.2° | 110.5° |
| C7 | C8 | O10 | 127.5° | 126.5° |
| C12 | C7 | C11 | 111.6° | 110.6° |
| C7 | C12 | H7 | 109.5° | 109.5° |
| C7 | C12 | H8 | 109.4° | 109.4° |
| C7 | C12 | H9 | 109.4° | 109.5° |
| C7 | C11 | H4 | 109.5° | 109.4° |
| C7 | C11 | H5 | 109.5° | 109.4° |
| C7 | C11 | H6 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.6° |
| H7 | C12 | H8 | 109.4° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | N13 | C4 | C1 | 1.2° | 0.0° |
| C14 | N13 | C4 | H13 | 122.1° | 180.0° |
| C14 | N13 | C4 | C5 | 178.6° | 180.0° |
| N13 | C14 | H10 | H11 | 120.0° | 120.0° |
| N13 | C14 | H10 | H12 | 120.0° | 120.0° |
| N13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | C4 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | C4 | N13 | 179.8° | 180.0° |
| C2 | C1 | C4 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | C6 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C4 | C1 | C2 | C3 | 0.1° | 0.1° |
| C1 | C4 | N13 | C5 | 179.8° | 180.0° |
| C1 | C4 | C5 | C6 | 0.1° | 0.0° |
| C1 | C4 | C5 | N9 | 179.9° | 179.9° |
| C4 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C4 | N13 | H13 | 123.4° | 180.0° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.0° | 0.0° |
| C2 | C3 | C6 | C7 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| N13 | C4 | C5 | C6 | 179.9° | 180.0° |
| N13 | C4 | C5 | N9 | 0.3° | 0.1° |
| N13 | C4 | C1 | H1 | 0.2° | 0.4° |
| C4 | N13 | C14 | H10 | 180.0° | 180.0° |
| C4 | N13 | C14 | H11 | 60.0° | 60.0° |
| C4 | N13 | C14 | H12 | 60.0° | 60.0° |
| C4 | C5 | C6 | C3 | 0.1° | 0.1° |
| C4 | C5 | C6 | N9 | 179.8° | 179.9° |
| C4 | C5 | C6 | C7 | 180.0° | 179.9° |
| C4 | C5 | N9 | C8 | 179.9° | 179.9° |
| C5 | C4 | C1 | H1 | 179.9° | 179.6° |
| C5 | C4 | N13 | H13 | 56.5° | 0.0° |
| C4 | C5 | N9 | H14 | 0.0° | 0.1° |
| C3 | C6 | C5 | C7 | 179.8° | 180.0° |
| C3 | C6 | C5 | N9 | 180.0° | 180.0° |
| C3 | C6 | C7 | C8 | 180.0° | 180.0° |
| C3 | C6 | C7 | C12 | 63.8° | 61.4° |
| C3 | C6 | C7 | C11 | 62.3° | 61.4° |
| C6 | C3 | C2 | H2 | 179.9° | 179.9° |
| C6 | C5 | N9 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | C12 | 116.1° | 118.6° |
| C5 | C6 | C7 | C11 | 117.9° | 118.7° |
| C5 | C6 | C3 | H3 | 180.0° | 179.9° |
| C6 | C5 | N9 | H14 | 179.9° | 180.0° |
| N9 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | N9 | C8 | H14 | 180.0° | 180.0° |
| C5 | N9 | C8 | C7 | 0.0° | 0.0° |
| C5 | N9 | C8 | O10 | 179.8° | 180.0° |
| C6 | C7 | C8 | N9 | 0.1° | 0.0° |
| C6 | C7 | C8 | C12 | 117.9° | 118.6° |
| C6 | C7 | C8 | C11 | 119.1° | 118.6° |
| C6 | C7 | C12 | C11 | 126.4° | 122.7° |
| C6 | C7 | C8 | O10 | 179.9° | 179.9° |
| C7 | C6 | C3 | H3 | 0.2° | 0.1° |
| C6 | C7 | C11 | H4 | 180.0° | 60.0° |
| C6 | C7 | C11 | H5 | 60.0° | 180.0° |
| C6 | C7 | C11 | H6 | 60.0° | 59.9° |
| C6 | C7 | C12 | H7 | 180.0° | 60.0° |
| C6 | C7 | C12 | H8 | 60.0° | 180.0° |
| C6 | C7 | C12 | H9 | 60.0° | 60.0° |
| N9 | C8 | C7 | O10 | 179.8° | 179.9° |
| N9 | C8 | C7 | C12 | 117.8° | 118.6° |
| N9 | C8 | C7 | C11 | 119.3° | 118.6° |
| C8 | C7 | C12 | C11 | 122.1° | 122.6° |
| C8 | C7 | C11 | H4 | 67.6° | 174.7° |
| C8 | C7 | C11 | H5 | 52.5° | 65.3° |
| C8 | C7 | C11 | H6 | 172.5° | 54.7° |
| C8 | C7 | C12 | H7 | 68.5° | 54.7° |
| C8 | C7 | C12 | H8 | 171.5° | 65.3° |
| C8 | C7 | C12 | H9 | 51.5° | 174.7° |
| C7 | C8 | N9 | H14 | 180.0° | 180.0° |
| C12 | C7 | C8 | O10 | 62.0° | 61.4° |
| C12 | C7 | C11 | H4 | 53.9° | 62.7° |
| C12 | C7 | C11 | H5 | 174.0° | 57.3° |
| C12 | C7 | C11 | H6 | 66.0° | 177.4° |
| C7 | C12 | H7 | H8 | 120.0° | 120.0° |
| C7 | C12 | H7 | H9 | 120.0° | 120.0° |
| C7 | C12 | H8 | H9 | 120.0° | 120.0° |
| C11 | C7 | C8 | O10 | 60.9° | 61.3° |
| C7 | C11 | H4 | H5 | 120.0° | 119.9° |
| C7 | C11 | H4 | H6 | 120.0° | 120.0° |
| C7 | C11 | H5 | H6 | 120.0° | 120.0° |
| C11 | C7 | C12 | H7 | 53.6° | 177.3° |
| C11 | C7 | C12 | H8 | 66.4° | 57.3° |
| C11 | C7 | C12 | H9 | 173.6° | 62.7° |
| O10 | C8 | N9 | H14 | 0.2° | 0.1° |
| H1 | C1 | C2 | H2 | 0.1° | 0.4° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H4 | C11 | H5 | H6 | 120.0° | 120.1° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
| H10 | C14 | N13 | H13 | 57.9° | 0.0° |
| H11 | C14 | N13 | H13 | 62.2° | 120.0° |
| H12 | C14 | N13 | H13 | 177.9° | 120.0° |
