1WK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N18 | sing | 1.46Å | 1.45Å | |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| O27 | C26 | sing | 1.43Å | 1.44Å | |
| N18 | C17 | sing | 1.38Å | 1.34Å | |
| C20 | C26 | sing | 1.54Å | 1.53Å | |
| C20 | C22 | sing | 1.55Å | 1.52Å | |
| C20 | O21 | sing | 1.43Å | 1.41Å | |
| C26 | O25 | sing | 1.44Å | 1.43Å | |
| C22 | O23 | sing | 1.43Å | 1.44Å | |
| C22 | C24 | sing | 1.54Å | 1.53Å | |
| C17 | N16 | doub | 1.31Å | 1.37Å | Aromatic |
| C17 | N15 | sing | 1.36Å | 1.31Å | Aromatic |
| N16 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| O25 | C24 | sing | 1.44Å | 1.45Å | |
| N15 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C24 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N10 | sing | 1.36Å | 1.41Å | |
| C1 | C9 | sing | 1.47Å | 1.48Å | |
| N10 | C11 | doub | 1.31Å | 1.29Å | |
| C9 | O14 | doub | 1.22Å | 1.23Å | |
| C9 | N13 | sing | 1.35Å | 1.37Å | |
| C11 | N13 | sing | 1.37Å | 1.37Å | |
| C11 | N12 | sing | 1.37Å | 1.35Å | |
| 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 | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| N13 | 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 | |
| O21 | H16 | sing | 0.97Å | 0.95Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| O23 | H18 | sing | 0.97Å | 0.95Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 122.6° | 120.0° |
| C19 | N18 | H11 | 106.1° | 120.0° |
| N18 | C19 | H12 | 109.5° | 109.5° |
| N18 | C19 | H13 | 109.5° | 109.5° |
| N18 | C19 | H14 | 109.5° | 109.5° |
| C28 | O27 | C26 | 112.3° | 114.0° |
| O27 | C28 | H21 | 109.5° | 109.5° |
| O27 | C28 | H22 | 109.5° | 109.5° |
| O27 | C28 | H23 | 109.5° | 109.5° |
| O27 | C26 | C20 | 110.3° | 110.4° |
| O27 | C26 | O25 | 108.0° | 110.4° |
| O27 | C26 | H20 | 112.1° | 110.4° |
| N18 | C17 | N16 | 122.3° | 125.0° |
| N18 | C17 | N15 | 126.5° | 124.9° |
| C17 | N18 | H11 | 106.1° | 120.0° |
| C26 | C20 | C22 | 100.7° | 104.0° |
| C26 | C20 | O21 | 112.9° | 110.5° |
| C20 | C26 | O25 | 103.3° | 104.8° |
| C26 | C20 | H15 | 109.7° | 110.6° |
| C20 | C26 | H20 | 110.6° | 110.4° |
| C22 | C20 | O21 | 111.7° | 110.5° |
| C20 | C22 | O23 | 109.4° | 110.5° |
| C20 | C22 | C24 | 100.0° | 104.1° |
| C22 | C20 | H15 | 109.9° | 110.5° |
| C20 | C22 | H17 | 111.7° | 110.5° |
| O21 | C20 | H15 | 111.5° | 110.6° |
| C20 | O21 | H16 | 109.5° | 114.0° |
| C26 | O25 | C24 | 109.0° | 105.3° |
| O25 | C26 | H20 | 112.2° | 110.4° |
| O23 | C22 | C24 | 110.6° | 110.5° |
| O23 | C22 | H17 | 112.9° | 110.5° |
| C22 | O23 | H18 | 109.5° | 114.0° |
| C22 | C24 | O25 | 106.5° | 104.8° |
| C22 | C24 | C7 | 113.8° | 110.4° |
| C24 | C22 | H17 | 111.5° | 110.6° |
| C22 | C24 | H19 | 110.3° | 110.4° |
| N16 | C17 | N15 | 111.1° | 110.0° |
| C17 | N16 | C4 | 107.7° | 109.8° |
| C17 | N15 | C3 | 106.0° | 107.1° |
| C17 | N15 | H9 | 127.0° | 126.4° |
| N16 | C4 | C3 | 104.6° | 107.0° |
| N16 | C4 | C5 | 131.6° | 132.9° |
| O25 | C24 | C7 | 104.1° | 110.4° |
| O25 | C24 | H19 | 111.6° | 110.5° |
| N15 | C3 | C4 | 110.6° | 106.1° |
| N15 | C3 | C2 | 128.7° | 133.4° |
| C3 | N15 | H9 | 127.0° | 126.4° |
| C24 | C7 | C6 | 111.2° | 109.5° |
| C24 | C7 | H4 | 109.0° | 109.5° |
| C24 | C7 | H5 | 109.0° | 109.5° |
| C7 | C24 | H19 | 110.4° | 110.3° |
| C7 | C6 | C5 | 115.9° | 109.5° |
| C7 | C6 | H2 | 107.9° | 109.5° |
| C7 | C6 | H3 | 107.8° | 109.5° |
| C6 | C7 | H4 | 109.0° | 109.5° |
| C6 | C7 | H5 | 109.1° | 109.4° |
| C3 | C4 | C5 | 123.8° | 120.2° |
| C4 | C3 | C2 | 120.7° | 120.5° |
| C4 | C5 | C6 | 121.2° | 120.2° |
| C4 | C5 | C8 | 115.4° | 119.7° |
| C6 | C5 | C8 | 123.4° | 120.1° |
| C5 | C6 | H2 | 107.8° | 109.4° |
| C5 | C6 | H3 | 107.9° | 109.4° |
| C3 | C2 | C1 | 117.4° | 119.5° |
| C3 | C2 | H1 | 121.3° | 120.2° |
| C5 | C8 | C1 | 120.8° | 119.7° |
| C5 | C8 | N10 | 118.8° | 121.3° |
| C2 | C1 | C8 | 121.9° | 120.4° |
| C2 | C1 | C9 | 120.1° | 121.5° |
| C1 | C2 | H1 | 121.3° | 120.2° |
| C1 | C8 | N10 | 120.4° | 119.0° |
| C8 | C1 | C9 | 118.0° | 118.1° |
| C8 | N10 | C11 | 120.3° | 121.5° |
| C1 | C9 | O14 | 122.8° | 121.2° |
| C1 | C9 | N13 | 115.7° | 117.7° |
| N10 | C11 | N13 | 122.1° | 123.1° |
| N10 | C11 | N12 | 120.9° | 118.4° |
| O14 | C9 | N13 | 121.6° | 121.1° |
| C9 | N13 | C11 | 123.5° | 120.6° |
| C9 | N13 | H8 | 118.3° | 119.7° |
| N13 | C11 | N12 | 117.0° | 118.4° |
| C11 | N13 | H8 | 118.3° | 119.7° |
| C11 | N12 | H6 | 120.0° | 120.0° |
| C11 | N12 | H7 | 120.0° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | N12 | H7 | 120.0° | 120.0° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H14 | 109.4° | 109.4° |
| H13 | C19 | H14 | 109.5° | 109.4° |
| H21 | C28 | H22 | 109.5° | 109.4° |
| H21 | C28 | H23 | 109.5° | 109.4° |
| H22 | C28 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N18 | C17 | H11 | 121.8° | 179.9° |
| C19 | N18 | C17 | N16 | 22.7° | 180.0° |
| C19 | N18 | C17 | N15 | 154.9° | 0.1° |
| N18 | C19 | H12 | H13 | 120.0° | 120.1° |
| N18 | C19 | H12 | H14 | 120.0° | 120.0° |
| N18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C28 | O27 | C26 | C20 | 179.1° | 175.0° |
| C28 | O27 | C26 | O25 | 68.7° | 69.6° |
| C28 | O27 | C26 | H20 | 55.3° | 52.7° |
| O27 | C28 | H21 | H22 | 120.0° | 120.0° |
| O27 | C28 | H21 | H23 | 120.0° | 120.0° |
| O27 | C28 | H22 | H23 | 120.0° | 120.0° |
| O27 | C26 | C20 | O25 | 115.2° | 118.8° |
| O27 | C26 | C20 | H20 | 124.6° | 122.3° |
| O27 | C26 | C20 | C22 | 72.5° | 142.8° |
| O27 | C26 | C20 | O21 | 168.3° | 98.6° |
| O27 | C26 | O25 | H20 | 124.0° | 122.3° |
| O27 | C26 | O25 | C24 | 91.7° | 159.4° |
| O27 | C26 | C20 | H15 | 43.3° | 24.2° |
| C26 | O27 | C28 | H21 | 180.0° | 180.0° |
| C26 | O27 | C28 | H22 | 60.0° | 60.0° |
| C26 | O27 | C28 | H23 | 60.0° | 60.0° |
| N18 | C17 | N16 | N15 | 177.9° | 179.9° |
| N18 | C17 | N16 | C4 | 178.9° | 180.0° |
| N18 | C17 | N15 | C3 | 178.9° | 180.0° |
| N18 | C17 | N15 | H9 | 1.0° | 0.1° |
| C17 | N18 | C19 | H12 | 180.0° | 180.0° |
| C17 | N18 | C19 | H13 | 60.0° | 60.0° |
| C17 | N18 | C19 | H14 | 60.0° | 60.1° |
| C26 | C20 | C22 | O21 | 120.0° | 118.6° |
| C26 | C20 | C22 | H15 | 115.7° | 118.7° |
| C26 | C20 | O21 | H15 | 124.1° | 122.8° |
| C20 | C26 | O25 | H20 | 119.1° | 118.9° |
| C26 | C20 | C22 | O23 | 158.5° | 118.6° |
| C26 | C20 | C22 | C24 | 42.4° | 0.0° |
| C20 | C26 | O25 | C24 | 25.2° | 40.5° |
| C26 | C20 | O21 | H16 | 180.0° | 61.5° |
| C26 | C20 | C22 | H17 | 75.7° | 118.8° |
| C22 | C20 | O21 | H15 | 123.4° | 122.6° |
| C22 | C20 | C26 | O25 | 42.7° | 24.0° |
| C20 | C22 | O23 | C24 | 109.2° | 114.7° |
| C20 | C22 | O23 | H17 | 125.0° | 122.6° |
| C20 | C22 | C24 | H17 | 118.2° | 118.7° |
| C20 | C22 | C24 | O25 | 28.6° | 23.9° |
| C20 | C22 | C24 | C7 | 142.7° | 142.8° |
| C22 | C20 | O21 | H16 | 67.4° | 176.1° |
| C20 | C22 | O23 | H18 | 180.0° | 61.4° |
| C20 | C22 | C24 | H19 | 92.6° | 95.0° |
| C22 | C20 | C26 | H20 | 162.9° | 94.9° |
| O21 | C20 | C26 | O25 | 76.5° | 142.6° |
| O21 | C20 | C22 | O23 | 38.5° | 0.0° |
| O21 | C20 | C22 | C24 | 77.7° | 118.7° |
| O21 | C20 | C22 | H17 | 164.2° | 122.6° |
| O21 | C20 | C26 | H20 | 43.7° | 23.7° |
| C26 | O25 | C24 | C22 | 2.2° | 40.5° |
| C26 | O25 | C24 | C7 | 122.8° | 159.3° |
| O25 | C26 | C20 | H15 | 158.5° | 94.6° |
| C26 | O25 | C24 | H19 | 118.2° | 78.4° |
| O23 | C22 | C24 | H17 | 126.6° | 122.6° |
| O23 | C22 | C24 | O25 | 143.8° | 142.6° |
| O23 | C22 | C24 | C7 | 102.1° | 98.5° |
| O23 | C22 | C20 | H15 | 85.8° | 122.7° |
| O23 | C22 | C24 | H19 | 22.6° | 23.7° |
| C22 | C24 | O25 | C7 | 120.5° | 118.9° |
| C22 | C24 | O25 | H19 | 120.4° | 118.9° |
| C22 | C24 | C7 | H19 | 124.6° | 122.2° |
| C22 | C24 | C7 | C6 | 76.1° | 175.0° |
| C22 | C24 | C7 | H4 | 44.2° | 65.0° |
| C22 | C24 | C7 | H5 | 163.6° | 55.0° |
| C24 | C22 | C20 | H15 | 158.1° | 118.7° |
| C24 | C22 | O23 | H18 | 70.8° | 176.1° |
| N16 | C17 | N15 | C3 | 1.1° | 0.1° |
| C17 | N16 | C4 | C3 | 0.5° | 0.0° |
| C17 | N16 | C4 | C5 | 178.7° | 180.0° |
| N16 | C17 | N15 | H9 | 178.9° | 180.0° |
| N16 | C17 | N18 | H11 | 99.1° | 0.1° |
| N15 | C17 | N16 | C4 | 1.0° | 0.0° |
| C17 | N15 | C3 | H9 | 180.0° | 179.9° |
| C17 | N15 | C3 | C4 | 0.8° | 0.1° |
| C17 | N15 | C3 | C2 | 179.2° | 180.0° |
| N15 | C17 | N18 | H11 | 83.3° | 180.0° |
| N16 | C4 | C3 | N15 | 0.2° | 0.0° |
| N16 | C4 | C3 | C5 | 178.4° | 180.0° |
| N16 | C4 | C5 | C6 | 4.2° | 0.0° |
| N16 | C4 | C3 | C2 | 178.8° | 180.0° |
| N16 | C4 | C5 | C8 | 178.6° | 179.8° |
| O25 | C24 | C7 | H19 | 119.8° | 122.4° |
| O25 | C24 | C7 | C6 | 168.3° | 69.6° |
| O25 | C24 | C7 | H4 | 71.4° | 50.4° |
| O25 | C24 | C7 | H5 | 48.0° | 170.4° |
| O25 | C24 | C22 | H17 | 89.6° | 94.8° |
| C24 | O25 | C26 | H20 | 144.3° | 78.4° |
| N15 | C3 | C4 | C2 | 178.6° | 179.9° |
| N15 | C3 | C4 | C5 | 178.2° | 180.0° |
| N15 | C3 | C2 | C1 | 178.0° | 180.0° |
| N15 | C3 | C2 | H1 | 2.1° | 0.1° |
| C24 | C7 | C6 | H4 | 120.3° | 120.0° |
| C24 | C7 | C6 | H5 | 120.3° | 120.0° |
| C24 | C7 | C6 | C5 | 173.9° | 180.0° |
| C24 | C7 | C6 | H2 | 53.0° | 60.0° |
| C24 | C7 | C6 | H3 | 65.1° | 60.0° |
| C24 | C7 | H4 | H5 | 119.2° | 120.0° |
| C7 | C24 | C22 | H17 | 24.5° | 24.1° |
| C7 | C6 | C5 | C4 | 75.5° | 90.0° |
| C7 | C6 | C5 | H2 | 121.0° | 120.0° |
| C7 | C6 | C5 | H3 | 120.9° | 120.0° |
| C7 | C6 | C5 | C8 | 107.6° | 89.8° |
| C7 | C6 | H2 | H3 | 117.1° | 120.0° |
| C6 | C7 | H4 | H5 | 119.2° | 120.0° |
| C6 | C7 | C24 | H19 | 48.5° | 52.7° |
| C3 | C4 | C5 | C6 | 177.9° | 180.0° |
| C3 | C4 | C5 | C8 | 0.7° | 0.3° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H1 | 179.6° | 180.0° |
| C4 | C3 | N15 | H9 | 179.2° | 180.0° |
| C4 | C5 | C6 | C8 | 176.9° | 179.8° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C4 | C5 | C8 | C1 | 1.1° | 0.5° |
| C4 | C5 | C8 | N10 | 179.9° | 179.9° |
| C4 | C5 | C6 | H2 | 163.6° | 150.0° |
| C4 | C5 | C6 | H3 | 45.5° | 30.0° |
| C6 | C5 | C8 | C1 | 178.2° | 179.7° |
| C6 | C5 | C8 | N10 | 3.0° | 0.2° |
| C5 | C6 | H2 | H3 | 117.1° | 120.0° |
| C5 | C6 | C7 | H4 | 65.8° | 60.0° |
| C5 | C6 | C7 | H5 | 53.7° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C8 | 0.7° | 0.3° |
| C3 | C2 | C1 | C9 | 179.6° | 180.0° |
| C2 | C3 | N15 | H9 | 0.8° | 0.1° |
| C5 | C8 | C1 | C2 | 1.1° | 0.5° |
| C5 | C8 | C1 | N10 | 178.8° | 179.6° |
| C5 | C8 | C1 | C9 | 179.2° | 179.7° |
| C5 | C8 | N10 | C11 | 178.5° | 180.0° |
| C8 | C5 | C6 | H2 | 13.3° | 30.2° |
| C8 | C5 | C6 | H3 | 131.5° | 150.2° |
| C2 | C1 | C8 | C9 | 179.7° | 179.8° |
| C2 | C1 | C8 | N10 | 180.0° | 179.9° |
| C2 | C1 | C9 | O14 | 1.2° | 0.0° |
| C2 | C1 | C9 | N13 | 179.1° | 180.0° |
| C1 | C8 | N10 | C11 | 0.4° | 0.4° |
| C8 | C1 | C9 | O14 | 178.5° | 179.7° |
| C8 | C1 | C9 | N13 | 1.2° | 0.2° |
| C8 | C1 | C2 | H1 | 179.3° | 179.8° |
| N10 | C8 | C1 | C9 | 0.4° | 0.2° |
| C8 | N10 | C11 | N13 | 0.2° | 0.8° |
| C8 | N10 | C11 | N12 | 178.6° | 180.0° |
| C1 | C9 | O14 | N13 | 179.7° | 180.0° |
| C1 | C9 | N13 | C11 | 1.5° | 0.6° |
| C9 | C1 | C2 | H1 | 0.4° | 0.0° |
| C1 | C9 | N13 | H8 | 178.5° | 180.0° |
| N10 | C11 | N13 | C9 | 0.8° | 0.9° |
| N10 | C11 | N13 | N12 | 178.9° | 179.2° |
| N10 | C11 | N12 | H6 | 0.0° | 0.1° |
| N10 | C11 | N12 | H7 | 180.0° | 180.0° |
| N10 | C11 | N13 | H8 | 179.2° | 179.7° |
| O14 | C9 | N13 | C11 | 178.2° | 179.4° |
| O14 | C9 | N13 | H8 | 1.8° | 0.0° |
| C9 | N13 | C11 | H8 | 180.0° | 179.4° |
| C9 | N13 | C11 | N12 | 179.7° | 179.9° |
| N13 | C11 | N12 | H6 | 178.9° | 179.2° |
| N13 | C11 | N12 | H7 | 1.1° | 0.8° |
| C11 | N12 | H6 | H7 | 180.0° | 180.0° |
| N12 | C11 | N13 | H8 | 0.3° | 0.5° |
| H2 | C6 | C7 | H4 | 173.3° | 180.0° |
| H2 | C6 | C7 | H5 | 67.3° | 60.0° |
| H3 | C6 | C7 | H4 | 55.1° | 60.0° |
| H3 | C6 | C7 | H5 | 174.6° | 180.0° |
| H4 | C7 | C24 | H19 | 168.7° | 172.8° |
| H5 | C7 | C24 | H19 | 71.8° | 67.2° |
| H11 | N18 | C19 | H12 | 58.2° | 0.0° |
| H11 | N18 | C19 | H13 | 61.9° | 120.0° |
| H11 | N18 | C19 | H14 | 178.2° | 120.0° |
| H12 | C19 | H13 | H14 | 120.0° | 119.9° |
| H15 | C20 | O21 | H16 | 55.9° | 61.3° |
| H15 | C20 | C22 | H17 | 40.0° | 0.1° |
| H15 | C20 | C26 | H20 | 81.3° | 146.5° |
| H17 | C22 | O23 | H18 | 55.0° | 61.2° |
| H17 | C22 | C24 | H19 | 149.2° | 146.3° |
| H21 | C28 | H22 | H23 | 120.0° | 119.9° |
