1WJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N18 | sing | 1.46Å | 1.46Å | |
| C22 | O21 | sing | 1.43Å | 1.43Å | |
| O21 | C20 | sing | 1.43Å | 1.42Å | |
| N18 | C17 | sing | 1.38Å | 1.37Å | |
| C27 | C20 | sing | 1.54Å | 1.52Å | |
| C27 | C25 | sing | 1.54Å | 1.54Å | |
| C27 | O28 | sing | 1.43Å | 1.43Å | |
| C20 | O23 | sing | 1.44Å | 1.44Å | |
| C17 | N16 | doub | 1.31Å | 1.30Å | Aromatic |
| C17 | N15 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | O26 | sing | 1.43Å | 1.40Å | |
| C25 | C24 | sing | 1.54Å | 1.51Å | |
| C | O28 | sing | 1.43Å | 1.42Å | |
| N16 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| O23 | C24 | sing | 1.44Å | 1.44Å | |
| N15 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.47Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.44Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.39Å | |
| C1 | C13 | sing | 1.47Å | 1.50Å | |
| N9 | C10 | doub | 1.31Å | 1.33Å | |
| C13 | O14 | doub | 1.22Å | 1.18Å | |
| C13 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | N12 | sing | 1.37Å | 1.35Å | |
| C10 | N11 | sing | 1.37Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N11 | H6 | sing | 0.97Å | 1.00Å | |
| N11 | H7 | sing | 0.97Å | 1.00Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| N18 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| O26 | H21 | sing | 0.97Å | 0.95Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 119.0° | 120.0° |
| C19 | N18 | H11 | 107.0° | 120.0° |
| N18 | C19 | H12 | 109.5° | 109.5° |
| N18 | C19 | H13 | 109.5° | 109.5° |
| N18 | C19 | H14 | 109.5° | 109.5° |
| C22 | O21 | C20 | 114.7° | 114.0° |
| O21 | C22 | H16 | 109.5° | 109.5° |
| O21 | C22 | H17 | 109.4° | 109.5° |
| O21 | C22 | H18 | 109.5° | 109.5° |
| O21 | C20 | C27 | 110.9° | 110.5° |
| O21 | C20 | O23 | 108.9° | 110.4° |
| O21 | C20 | H15 | 111.3° | 110.3° |
| N18 | C17 | N16 | 127.5° | 125.0° |
| N18 | C17 | N15 | 120.5° | 125.0° |
| C17 | N18 | H11 | 107.0° | 120.0° |
| C20 | C27 | C25 | 98.8° | 104.1° |
| C20 | C27 | O28 | 108.3° | 110.5° |
| C27 | C20 | O23 | 104.9° | 104.8° |
| C27 | C20 | H15 | 109.8° | 110.4° |
| C20 | C27 | H22 | 111.4° | 110.5° |
| C25 | C27 | O28 | 113.4° | 110.5° |
| C27 | C25 | O26 | 111.9° | 110.5° |
| C27 | C25 | C24 | 101.4° | 104.0° |
| C27 | C25 | H20 | 108.6° | 110.6° |
| C25 | C27 | H22 | 111.2° | 110.5° |
| C27 | O28 | C | 115.6° | 114.0° |
| O28 | C27 | H22 | 112.9° | 110.5° |
| C20 | O23 | C24 | 109.2° | 105.3° |
| O23 | C20 | H15 | 110.9° | 110.3° |
| N16 | C17 | N15 | 112.0° | 110.0° |
| C17 | N16 | C4 | 106.0° | 109.8° |
| C17 | N15 | C3 | 107.4° | 107.2° |
| C17 | N15 | H9 | 126.3° | 126.4° |
| O26 | C25 | C24 | 115.0° | 110.5° |
| O26 | C25 | H20 | 110.5° | 110.5° |
| C25 | O26 | H21 | 109.5° | 114.0° |
| C25 | C24 | O23 | 105.1° | 104.8° |
| C25 | C24 | C7 | 119.0° | 110.3° |
| C25 | C24 | H19 | 108.4° | 110.5° |
| C24 | C25 | H20 | 109.0° | 110.6° |
| O28 | C | H23 | 109.5° | 109.5° |
| O28 | C | H24 | 109.5° | 109.5° |
| O28 | C | H25 | 109.5° | 109.5° |
| N16 | C4 | C3 | 110.2° | 107.0° |
| N16 | C4 | C5 | 127.0° | 132.9° |
| O23 | C24 | C7 | 106.2° | 110.4° |
| O23 | C24 | H19 | 109.3° | 110.4° |
| N15 | C3 | C4 | 104.4° | 106.0° |
| N15 | C3 | C2 | 132.4° | 133.4° |
| C3 | N15 | H9 | 126.3° | 126.4° |
| C24 | C7 | C6 | 113.7° | 109.5° |
| C24 | C7 | H4 | 108.4° | 109.5° |
| C24 | C7 | H5 | 108.4° | 109.5° |
| C7 | C24 | H19 | 108.4° | 110.3° |
| C7 | C6 | C5 | 117.3° | 109.4° |
| C7 | C6 | H2 | 107.5° | 109.5° |
| C7 | C6 | H3 | 107.5° | 109.5° |
| C6 | C7 | H4 | 108.4° | 109.5° |
| C6 | C7 | H5 | 108.4° | 109.5° |
| C3 | C4 | C5 | 122.8° | 120.1° |
| C4 | C3 | C2 | 123.2° | 120.5° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C4 | C5 | C8 | 113.5° | 119.7° |
| C6 | C5 | C8 | 125.2° | 120.2° |
| C5 | C6 | H2 | 107.5° | 109.4° |
| C5 | C6 | H3 | 107.5° | 109.5° |
| C3 | C2 | C1 | 115.7° | 119.6° |
| C3 | C2 | H1 | 122.1° | 120.2° |
| C5 | C8 | C1 | 122.0° | 119.8° |
| C5 | C8 | N9 | 119.3° | 121.3° |
| C2 | C1 | C8 | 122.7° | 120.3° |
| C2 | C1 | C13 | 116.9° | 121.5° |
| C1 | C2 | H1 | 122.1° | 120.2° |
| C1 | C8 | N9 | 118.8° | 119.0° |
| C8 | C1 | C13 | 120.4° | 118.1° |
| C8 | N9 | C10 | 120.3° | 121.6° |
| C1 | C13 | O14 | 124.1° | 121.2° |
| C1 | C13 | N12 | 113.4° | 117.6° |
| N9 | C10 | N12 | 122.6° | 123.0° |
| N9 | C10 | N11 | 119.1° | 118.5° |
| O14 | C13 | N12 | 122.5° | 121.2° |
| C13 | N12 | C10 | 124.3° | 120.6° |
| C13 | N12 | H8 | 117.9° | 119.7° |
| N12 | C10 | N11 | 118.2° | 118.5° |
| C10 | N12 | H8 | 117.8° | 119.6° |
| C10 | N11 | H6 | 120.0° | 120.0° |
| C10 | N11 | H7 | 120.0° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | N11 | H7 | 120.0° | 120.0° |
| H12 | C19 | H13 | 109.4° | 109.4° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H23 | C | H24 | 109.5° | 109.5° |
| H23 | C | H25 | 109.5° | 109.5° |
| H24 | C | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N18 | C17 | H11 | 121.3° | 179.9° |
| C19 | N18 | C17 | N16 | 17.4° | 180.0° |
| C19 | N18 | C17 | N15 | 160.1° | 0.0° |
| N18 | C19 | H12 | H13 | 120.0° | 120.0° |
| N18 | C19 | H12 | H14 | 120.0° | 120.0° |
| N18 | C19 | H13 | H14 | 120.0° | 120.1° |
| C22 | O21 | C20 | C27 | 178.7° | 178.1° |
| C22 | O21 | C20 | O23 | 63.8° | 66.4° |
| C22 | O21 | C20 | H15 | 58.8° | 55.8° |
| O21 | C22 | H16 | H17 | 120.0° | 120.1° |
| O21 | C22 | H16 | H18 | 120.0° | 120.0° |
| O21 | C22 | H17 | H18 | 120.0° | 120.0° |
| O21 | C20 | C27 | O23 | 117.4° | 118.9° |
| O21 | C20 | C27 | H15 | 123.3° | 122.3° |
| O21 | C20 | C27 | C25 | 77.6° | 142.9° |
| O21 | C20 | C27 | O28 | 164.1° | 98.5° |
| O21 | C20 | O23 | H15 | 122.8° | 122.2° |
| O21 | C20 | O23 | C24 | 98.1° | 159.4° |
| C20 | O21 | C22 | H16 | 180.0° | 60.0° |
| C20 | O21 | C22 | H17 | 60.0° | 60.0° |
| C20 | O21 | C22 | H18 | 60.0° | 180.0° |
| O21 | C20 | C27 | H22 | 39.4° | 24.2° |
| N18 | C17 | N16 | N15 | 177.7° | 180.0° |
| N18 | C17 | N16 | C4 | 178.0° | 180.0° |
| N18 | C17 | N15 | C3 | 177.8° | 180.0° |
| N18 | C17 | N15 | H9 | 2.2° | 0.0° |
| C17 | N18 | C19 | H12 | 180.0° | 60.0° |
| C17 | N18 | C19 | H13 | 60.0° | 60.0° |
| C17 | N18 | C19 | H14 | 60.0° | 180.0° |
| C20 | C27 | C25 | O28 | 114.4° | 118.7° |
| C20 | C27 | C25 | H22 | 117.2° | 118.6° |
| C20 | C27 | O28 | H22 | 123.9° | 122.6° |
| C27 | C20 | O23 | H15 | 118.5° | 118.8° |
| C20 | C27 | C25 | O26 | 166.7° | 118.6° |
| C20 | C27 | C25 | C24 | 43.6° | 0.0° |
| C20 | C27 | O28 | C | 156.9° | 91.4° |
| C27 | C20 | O23 | C24 | 20.7° | 40.5° |
| C20 | C27 | C25 | H20 | 71.0° | 118.7° |
| C25 | C27 | O28 | H22 | 127.6° | 122.7° |
| C25 | C27 | C20 | O23 | 39.8° | 23.9° |
| C27 | C25 | O26 | C24 | 115.0° | 114.6° |
| C27 | C25 | O26 | H20 | 121.2° | 122.7° |
| C27 | C25 | C24 | H20 | 114.4° | 118.8° |
| C25 | C27 | O28 | C | 94.5° | 153.9° |
| C27 | C25 | C24 | O23 | 32.9° | 24.0° |
| C27 | C25 | C24 | C7 | 151.6° | 142.8° |
| C25 | C27 | C20 | H15 | 159.1° | 94.8° |
| C27 | C25 | C24 | H19 | 83.9° | 94.9° |
| C27 | C25 | O26 | H21 | 180.0° | 65.4° |
| O28 | C27 | C20 | O23 | 78.5° | 142.6° |
| O28 | C27 | C25 | O26 | 52.3° | 0.1° |
| O28 | C27 | C25 | C24 | 70.7° | 118.6° |
| O28 | C27 | C20 | H15 | 40.7° | 23.9° |
| O28 | C27 | C25 | H20 | 174.6° | 122.6° |
| C27 | O28 | C | H23 | 180.0° | 60.0° |
| C27 | O28 | C | H24 | 60.0° | 180.0° |
| C27 | O28 | C | H25 | 60.0° | 60.0° |
| C20 | O23 | C24 | C25 | 8.1° | 40.5° |
| C20 | O23 | C24 | C7 | 135.1° | 159.3° |
| C20 | O23 | C24 | H19 | 108.1° | 78.5° |
| O23 | C20 | C27 | H22 | 156.8° | 94.8° |
| N16 | C17 | N15 | C3 | 0.0° | 0.0° |
| C17 | N16 | C4 | C3 | 0.6° | 0.0° |
| C17 | N16 | C4 | C5 | 178.3° | 179.9° |
| N16 | C17 | N15 | H9 | 180.0° | 180.0° |
| N16 | C17 | N18 | H11 | 103.9° | 0.0° |
| N15 | C17 | N16 | C4 | 0.4° | 0.0° |
| C17 | N15 | C3 | H9 | 180.0° | 180.0° |
| C17 | N15 | C3 | C4 | 0.4° | 0.0° |
| C17 | N15 | C3 | C2 | 177.3° | 180.0° |
| N15 | C17 | N18 | H11 | 78.6° | 180.0° |
| O26 | C25 | C24 | H20 | 124.7° | 122.6° |
| O26 | C25 | C24 | O23 | 153.8° | 142.6° |
| O26 | C25 | C24 | C7 | 87.5° | 98.6° |
| O26 | C25 | C24 | H19 | 37.0° | 23.7° |
| O26 | C25 | C27 | H22 | 76.1° | 122.7° |
| C25 | C24 | O23 | C7 | 127.0° | 118.8° |
| C25 | C24 | O23 | H19 | 116.2° | 119.0° |
| C25 | C24 | C7 | H19 | 124.5° | 122.4° |
| C25 | C24 | C7 | C6 | 67.4° | 178.2° |
| C25 | C24 | C7 | H4 | 53.2° | 61.8° |
| C25 | C24 | C7 | H5 | 172.0° | 58.2° |
| C24 | C25 | O26 | H21 | 65.0° | 180.0° |
| C24 | C25 | C27 | H22 | 160.8° | 118.7° |
| C | O28 | C27 | H22 | 33.1° | 31.2° |
| O28 | C | H23 | H24 | 120.0° | 120.0° |
| O28 | C | H23 | H25 | 120.0° | 120.0° |
| O28 | C | H24 | H25 | 120.0° | 120.0° |
| N16 | C4 | C3 | N15 | 0.6° | 0.0° |
| N16 | C4 | C3 | C5 | 177.8° | 179.9° |
| N16 | C4 | C5 | C6 | 5.1° | 0.1° |
| N16 | C4 | C3 | C2 | 177.3° | 180.0° |
| N16 | C4 | C5 | C8 | 174.3° | 179.7° |
| O23 | C24 | C7 | H19 | 117.4° | 122.2° |
| O23 | C24 | C7 | C6 | 174.5° | 66.4° |
| O23 | C24 | C7 | H4 | 64.9° | 53.6° |
| O23 | C24 | C7 | H5 | 53.9° | 173.6° |
| C24 | O23 | C20 | H15 | 139.1° | 78.3° |
| O23 | C24 | C25 | H20 | 81.5° | 94.8° |
| N15 | C3 | C4 | C2 | 178.0° | 180.0° |
| N15 | C3 | C4 | C5 | 178.5° | 179.9° |
| N15 | C3 | C2 | C1 | 174.2° | 180.0° |
| N15 | C3 | C2 | H1 | 5.8° | 0.0° |
| C24 | C7 | C6 | H4 | 120.6° | 120.0° |
| C24 | C7 | C6 | H5 | 120.6° | 120.0° |
| C24 | C7 | C6 | C5 | 169.9° | 180.0° |
| C24 | C7 | C6 | H2 | 48.8° | 60.1° |
| C24 | C7 | C6 | H3 | 69.0° | 60.0° |
| C24 | C7 | H4 | H5 | 118.1° | 120.0° |
| C7 | C24 | C25 | H20 | 37.2° | 24.0° |
| C7 | C6 | C5 | C4 | 79.3° | 90.1° |
| C7 | C6 | C5 | H2 | 121.1° | 119.9° |
| C7 | C6 | C5 | H3 | 121.1° | 120.0° |
| C7 | C6 | C5 | C8 | 100.1° | 89.8° |
| C7 | C6 | H2 | H3 | 116.5° | 120.1° |
| C6 | C7 | H4 | H5 | 118.0° | 120.0° |
| C6 | C7 | C24 | H19 | 57.1° | 55.8° |
| C3 | C4 | C5 | C6 | 177.4° | 180.0° |
| C3 | C4 | C5 | C8 | 3.2° | 0.2° |
| C4 | C3 | C2 | C1 | 3.1° | 0.1° |
| C4 | C3 | C2 | H1 | 176.9° | 180.0° |
| C4 | C3 | N15 | H9 | 179.6° | 179.9° |
| C4 | C5 | C6 | C8 | 179.3° | 179.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C4 | C5 | C8 | C1 | 2.4° | 0.4° |
| C4 | C5 | C8 | N9 | 176.5° | 180.0° |
| C4 | C5 | C6 | H2 | 159.6° | 150.0° |
| C4 | C5 | C6 | H3 | 41.8° | 29.9° |
| C6 | C5 | C8 | C1 | 178.2° | 179.7° |
| C6 | C5 | C8 | N9 | 2.9° | 0.2° |
| C5 | C6 | H2 | H3 | 116.5° | 120.0° |
| C5 | C6 | C7 | H4 | 69.4° | 60.0° |
| C5 | C6 | C7 | H5 | 49.3° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C8 | 3.9° | 0.2° |
| C3 | C2 | C1 | C13 | 177.2° | 180.0° |
| C2 | C3 | N15 | H9 | 2.7° | 0.0° |
| C5 | C8 | C1 | C2 | 1.1° | 0.5° |
| C5 | C8 | C1 | N9 | 178.9° | 179.6° |
| C5 | C8 | C1 | C13 | 180.0° | 179.7° |
| C5 | C8 | N9 | C10 | 177.1° | 179.9° |
| C8 | C5 | C6 | H2 | 21.0° | 30.2° |
| C8 | C5 | C6 | H3 | 138.8° | 150.2° |
| C2 | C1 | C8 | C13 | 178.8° | 179.8° |
| C2 | C1 | C8 | N9 | 179.9° | 180.0° |
| C2 | C1 | C13 | O14 | 1.0° | 0.1° |
| C2 | C1 | C13 | N12 | 177.3° | 180.0° |
| C1 | C8 | N9 | C10 | 1.9° | 0.5° |
| C8 | C1 | C13 | O14 | 177.9° | 179.7° |
| C8 | C1 | C13 | N12 | 3.8° | 0.2° |
| C8 | C1 | C2 | H1 | 176.1° | 179.8° |
| N9 | C8 | C1 | C13 | 1.1° | 0.1° |
| C8 | N9 | C10 | N12 | 2.0° | 0.9° |
| C8 | N9 | C10 | N11 | 178.3° | 180.0° |
| C1 | C13 | O14 | N12 | 178.1° | 179.9° |
| C1 | C13 | N12 | C10 | 4.0° | 0.6° |
| C13 | C1 | C2 | H1 | 2.8° | 0.1° |
| C1 | C13 | N12 | H8 | 176.0° | 179.9° |
| N9 | C10 | N12 | C13 | 1.3° | 1.0° |
| N9 | C10 | N12 | N11 | 179.7° | 179.1° |
| N9 | C10 | N11 | H6 | 0.0° | 0.0° |
| N9 | C10 | N11 | H7 | 180.0° | 180.0° |
| N9 | C10 | N12 | H8 | 178.8° | 179.7° |
| O14 | C13 | N12 | C10 | 177.7° | 179.3° |
| O14 | C13 | N12 | H8 | 2.3° | 0.0° |
| C13 | N12 | C10 | H8 | 180.0° | 179.4° |
| C13 | N12 | C10 | N11 | 178.4° | 179.9° |
| N12 | C10 | N11 | H6 | 179.7° | 179.1° |
| N12 | C10 | N11 | H7 | 0.3° | 0.9° |
| C10 | N11 | H6 | H7 | 180.0° | 180.0° |
| N11 | C10 | N12 | H8 | 1.5° | 0.6° |
| H2 | C6 | C7 | H4 | 169.4° | 179.9° |
| H2 | C6 | C7 | H5 | 71.8° | 60.0° |
| H3 | C6 | C7 | H4 | 51.7° | 60.0° |
| H3 | C6 | C7 | H5 | 170.4° | 179.9° |
| H4 | C7 | C24 | H19 | 177.7° | 175.8° |
| H5 | C7 | C24 | H19 | 63.5° | 64.2° |
| H11 | N18 | C19 | H12 | 58.6° | 120.0° |
| H11 | N18 | C19 | H13 | 61.3° | 120.1° |
| H11 | N18 | C19 | H14 | 178.7° | 0.0° |
| H12 | C19 | H13 | H14 | 120.0° | 119.9° |
| H15 | C20 | C27 | H22 | 84.0° | 146.5° |
| H16 | C22 | H17 | H18 | 120.0° | 119.9° |
| H19 | C24 | C25 | H20 | 161.7° | 146.3° |
| H20 | C25 | O26 | H21 | 58.9° | 57.3° |
| H20 | C25 | C27 | H22 | 46.1° | 0.1° |
| H23 | C | H24 | H25 | 120.0° | 120.0° |
