J9L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C14 | C6 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| N2 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | C5 | sing | 1.52Å | 1.53Å | |
| C2 | O | sing | 1.46Å | 1.45Å | |
| C5 | N1 | sing | 1.33Å | 1.36Å | |
| O | C3 | sing | 1.34Å | 1.34Å | |
| N1 | C3 | doub | 1.31Å | 1.32Å | |
| C3 | N | sing | 1.36Å | 1.32Å | |
| N | C4 | sing | 1.46Å | 1.45Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 121.9° | 120.6° |
| C11 | C10 | C9 | 120.4° | 120.6° |
| C11 | C10 | H10 | 119.8° | 119.7° |
| C10 | C11 | H11 | 119.0° | 119.7° |
| C11 | C12 | C13 | 119.0° | 120.1° |
| C11 | C12 | C14 | 118.4° | 119.7° |
| C12 | C11 | H11 | 119.0° | 119.7° |
| C13 | C12 | C14 | 122.5° | 120.2° |
| C12 | C13 | H12 | 109.5° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H14 | 109.5° | 109.5° |
| C10 | C9 | C8 | 118.5° | 119.8° |
| C9 | C10 | H10 | 119.8° | 119.6° |
| C10 | C9 | H16 | 120.8° | 120.1° |
| C12 | C14 | C8 | 118.5° | 120.0° |
| C12 | C14 | C6 | 134.7° | 134.0° |
| C9 | C8 | C14 | 122.2° | 119.3° |
| C9 | C8 | N2 | 130.2° | 133.5° |
| C8 | C9 | H16 | 120.7° | 120.1° |
| C8 | C14 | C6 | 106.7° | 106.0° |
| C14 | C8 | N2 | 107.6° | 107.2° |
| C14 | C6 | C1 | 127.2° | 126.5° |
| C14 | C6 | C7 | 106.1° | 107.0° |
| C8 | N2 | C7 | 108.7° | 109.8° |
| C8 | N2 | H17 | 125.6° | 125.1° |
| C1 | C6 | C7 | 126.6° | 126.5° |
| C6 | C1 | C | 109.8° | 109.5° |
| C6 | C1 | C2 | 113.5° | 109.5° |
| C6 | C1 | H6 | 107.3° | 109.5° |
| C6 | C7 | N2 | 110.8° | 110.0° |
| C6 | C7 | H15 | 124.6° | 125.0° |
| C | C1 | C2 | 112.0° | 109.5° |
| C | C1 | H6 | 107.1° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C2 | C5 | 117.9° | 110.6° |
| C1 | C2 | O | 109.9° | 110.7° |
| C1 | C2 | H5 | 108.2° | 110.8° |
| C2 | C1 | H6 | 106.8° | 109.4° |
| O1 | C5 | C2 | 129.0° | 127.2° |
| O1 | C5 | N1 | 124.3° | 127.2° |
| N2 | C7 | H15 | 124.6° | 125.0° |
| C7 | N2 | H17 | 125.6° | 125.1° |
| C5 | C2 | O | 102.7° | 103.2° |
| C2 | C5 | N1 | 106.7° | 105.5° |
| C5 | C2 | H5 | 108.4° | 110.7° |
| C2 | O | C3 | 107.2° | 106.4° |
| O | C2 | H5 | 109.5° | 110.7° |
| C5 | N1 | C3 | 109.1° | 112.1° |
| O | C3 | N1 | 114.3° | 112.7° |
| O | C3 | N | 120.7° | 123.6° |
| N1 | C3 | N | 125.0° | 123.7° |
| C3 | N | C4 | 118.6° | 120.0° |
| C3 | N | H4 | 120.7° | 120.0° |
| N | C4 | H1 | 109.5° | 109.5° |
| N | C4 | H2 | 109.5° | 109.5° |
| N | C4 | H3 | 109.4° | 109.5° |
| C4 | N | H4 | 120.7° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.4° |
| H1 | C4 | H3 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.4° |
| H12 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 175.1° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | C14 | 2.6° | 0.0° |
| C11 | C10 | C9 | C8 | 1.7° | 0.1° |
| C11 | C10 | C9 | H16 | 178.3° | 179.7° |
| C11 | C12 | C13 | C14 | 177.5° | 179.9° |
| C12 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C12 | C14 | C8 | 2.5° | 0.0° |
| C11 | C12 | C14 | C6 | 175.3° | 180.0° |
| C12 | C11 | C10 | H10 | 179.5° | 179.8° |
| C11 | C12 | C13 | H12 | 88.9° | 96.3° |
| C11 | C12 | C13 | H13 | 151.1° | 143.7° |
| C11 | C12 | C13 | H14 | 31.2° | 23.8° |
| C13 | C12 | C14 | C8 | 175.1° | 180.0° |
| C13 | C12 | C14 | C6 | 7.2° | 0.1° |
| C13 | C12 | C11 | H11 | 5.0° | 0.1° |
| C12 | C13 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | H12 | H14 | 120.0° | 120.1° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C10 | C9 | C8 | H16 | 180.0° | 179.6° |
| C10 | C9 | C8 | C14 | 1.8° | 0.1° |
| C10 | C9 | C8 | N2 | 176.2° | 180.0° |
| C9 | C10 | C11 | H11 | 179.5° | 179.9° |
| C12 | C14 | C8 | C9 | 0.3° | 0.0° |
| C12 | C14 | C8 | C6 | 178.3° | 179.9° |
| C12 | C14 | C8 | N2 | 178.7° | 179.9° |
| C12 | C14 | C6 | C1 | 1.8° | 0.1° |
| C12 | C14 | C6 | C7 | 178.2° | 180.0° |
| C14 | C12 | C11 | H11 | 177.4° | 180.0° |
| C14 | C12 | C13 | H12 | 88.7° | 83.6° |
| C14 | C12 | C13 | H13 | 31.3° | 36.4° |
| C14 | C12 | C13 | H14 | 151.3° | 156.3° |
| C9 | C8 | C14 | N2 | 178.4° | 179.9° |
| C9 | C8 | C14 | C6 | 178.0° | 179.9° |
| C9 | C8 | N2 | C7 | 177.9° | 179.9° |
| C8 | C9 | C10 | H10 | 178.3° | 179.7° |
| C9 | C8 | N2 | H17 | 2.1° | 0.1° |
| C8 | C14 | C6 | C1 | 179.8° | 180.0° |
| C8 | C14 | C6 | C7 | 0.3° | 0.0° |
| C14 | C8 | N2 | C7 | 0.3° | 0.0° |
| C14 | C8 | C9 | H16 | 178.2° | 179.7° |
| C14 | C8 | N2 | H17 | 179.7° | 180.0° |
| C6 | C14 | C8 | N2 | 0.4° | 0.0° |
| C14 | C6 | C1 | C7 | 179.9° | 180.0° |
| C14 | C6 | C1 | C | 103.4° | 126.2° |
| C14 | C6 | C1 | C2 | 130.5° | 113.8° |
| C14 | C6 | C7 | N2 | 0.1° | 0.1° |
| C14 | C6 | C1 | H6 | 12.7° | 6.2° |
| C14 | C6 | C7 | H15 | 179.9° | 180.0° |
| C8 | N2 | C7 | C6 | 0.1° | 0.1° |
| C8 | N2 | C7 | H17 | 180.0° | 179.9° |
| C8 | N2 | C7 | H15 | 179.9° | 180.0° |
| N2 | C8 | C9 | H16 | 3.8° | 0.4° |
| C6 | C1 | C | C2 | 127.0° | 120.0° |
| C6 | C1 | C | H6 | 116.2° | 120.0° |
| C6 | C1 | C2 | H6 | 118.0° | 120.0° |
| C1 | C6 | C7 | N2 | 179.9° | 180.0° |
| C6 | C1 | C2 | C5 | 178.8° | 180.0° |
| C6 | C1 | C2 | O | 64.1° | 66.2° |
| C6 | C1 | C2 | H5 | 55.5° | 56.9° |
| C6 | C1 | C | H7 | 180.0° | 60.0° |
| C6 | C1 | C | H8 | 60.0° | 180.0° |
| C6 | C1 | C | H9 | 60.0° | 60.1° |
| C1 | C6 | C7 | H15 | 0.1° | 0.0° |
| C7 | C6 | C1 | C | 76.6° | 53.8° |
| C7 | C6 | C1 | C2 | 49.6° | 66.2° |
| C6 | C7 | N2 | H15 | 180.0° | 179.9° |
| C7 | C6 | C1 | H6 | 167.4° | 173.8° |
| C6 | C7 | N2 | H17 | 179.9° | 180.0° |
| C | C1 | C2 | H6 | 117.0° | 120.0° |
| C | C1 | C2 | C5 | 56.1° | 60.0° |
| C | C1 | C2 | O | 61.0° | 53.8° |
| C | C1 | C2 | H5 | 179.5° | 176.9° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.1° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | C5 | O1 | 55.9° | 61.4° |
| C1 | C2 | C5 | O | 120.9° | 118.4° |
| C1 | C2 | C5 | H5 | 123.3° | 123.2° |
| C1 | C2 | O | H5 | 118.7° | 123.2° |
| C1 | C2 | C5 | N1 | 123.2° | 118.4° |
| C1 | C2 | O | C3 | 128.6° | 118.4° |
| C2 | C1 | C | H7 | 53.0° | 60.0° |
| C2 | C1 | C | H8 | 173.0° | 60.0° |
| C2 | C1 | C | H9 | 67.0° | 179.9° |
| O1 | C5 | C2 | N1 | 179.1° | 179.8° |
| O1 | C5 | C2 | O | 176.8° | 179.8° |
| O1 | C5 | N1 | C3 | 177.7° | 179.8° |
| O1 | C5 | C2 | H5 | 67.4° | 61.7° |
| C5 | C2 | O | H5 | 115.0° | 118.4° |
| C5 | C2 | O | C3 | 2.3° | 0.0° |
| C2 | C5 | N1 | C3 | 1.4° | 0.0° |
| C5 | C2 | C1 | H6 | 60.8° | 60.1° |
| O | C2 | C5 | N1 | 2.3° | 0.0° |
| C2 | O | C3 | N1 | 1.7° | 0.0° |
| C2 | O | C3 | N | 179.5° | 180.0° |
| O | C2 | C1 | H6 | 177.9° | 173.8° |
| C5 | N1 | C3 | O | 0.1° | 0.0° |
| C5 | N1 | C3 | N | 178.9° | 180.0° |
| N1 | C5 | C2 | H5 | 113.5° | 118.4° |
| O | C3 | N1 | N | 178.8° | 180.0° |
| O | C3 | N | C4 | 178.3° | 180.0° |
| O | C3 | N | H4 | 1.8° | 0.0° |
| C3 | O | C2 | H5 | 112.7° | 118.4° |
| N1 | C3 | N | C4 | 0.5° | 0.0° |
| N1 | C3 | N | H4 | 179.5° | 180.0° |
| C3 | N | C4 | H4 | 180.0° | 180.0° |
| C3 | N | C4 | H1 | 180.0° | 60.0° |
| C3 | N | C4 | H2 | 60.0° | 60.0° |
| C3 | N | C4 | H3 | 60.0° | 180.0° |
| N | C4 | H1 | H2 | 120.0° | 120.0° |
| N | C4 | H1 | H3 | 120.0° | 120.0° |
| N | C4 | H2 | H3 | 120.0° | 120.0° |
| H1 | C4 | H2 | H3 | 120.0° | 119.9° |
| H1 | C4 | N | H4 | 0.0° | 120.0° |
| H2 | C4 | N | H4 | 120.0° | 120.0° |
| H3 | C4 | N | H4 | 120.0° | 0.0° |
| H5 | C2 | C1 | H6 | 62.5° | 63.0° |
| H6 | C1 | C | H7 | 63.9° | 180.0° |
| H6 | C1 | C | H8 | 56.2° | 60.0° |
| H6 | C1 | C | H9 | 176.2° | 60.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C10 | C11 | H11 | 0.5° | 0.2° |
| H10 | C10 | C9 | H16 | 1.7° | 0.1° |
| H12 | C13 | H13 | H14 | 120.0° | 120.0° |
| H15 | C7 | N2 | H17 | 0.1° | 0.1° |
