1UD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | N18 | sing | 1.47Å | 1.45Å | |
| C22 | O21 | sing | 1.43Å | 1.42Å | |
| O21 | C20 | sing | 1.43Å | 1.42Å | |
| N18 | C17 | sing | 1.38Å | 1.35Å | |
| C20 | C27 | sing | 1.55Å | 1.53Å | |
| C20 | O23 | sing | 1.44Å | 1.43Å | |
| C27 | O28 | sing | 1.43Å | 1.43Å | |
| C27 | C25 | sing | 1.55Å | 1.53Å | |
| C17 | N16 | doub | 1.31Å | 1.31Å | Aromatic |
| C17 | N15 | sing | 1.36Å | 1.37Å | Aromatic |
| O23 | C24 | sing | 1.44Å | 1.43Å | |
| N16 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.55Å | 1.52Å | |
| C25 | O26 | sing | 1.43Å | 1.43Å | |
| N15 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C24 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| O26 | C26 | sing | 1.43Å | 1.42Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.41Å | |
| C1 | C13 | sing | 1.47Å | 1.47Å | |
| N9 | C10 | doub | 1.31Å | 1.30Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N12 | sing | 1.35Å | 1.37Å | |
| C10 | N12 | sing | 1.37Å | 1.37Å | |
| C10 | N11 | 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 | |
| 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 | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C26 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| O28 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | N18 | C17 | 119.2° | 120.0° |
| C19 | N18 | H11 | 107.0° | 120.0° |
| N18 | C19 | H12 | 109.5° | 109.4° |
| N18 | C19 | H13 | 109.5° | 109.5° |
| N18 | C19 | H14 | 109.4° | 109.5° |
| C22 | O21 | C20 | 112.0° | 114.0° |
| O21 | C22 | H16 | 109.5° | 109.5° |
| O21 | C22 | H17 | 109.5° | 109.5° |
| O21 | C22 | H18 | 109.5° | 109.5° |
| O21 | C20 | C27 | 110.8° | 110.4° |
| O21 | C20 | O23 | 107.8° | 110.4° |
| O21 | C20 | H15 | 111.3° | 110.4° |
| N18 | C17 | N16 | 128.0° | 125.0° |
| N18 | C17 | N15 | 121.3° | 125.0° |
| C17 | N18 | H11 | 107.0° | 120.0° |
| C27 | C20 | O23 | 106.0° | 104.8° |
| C20 | C27 | O28 | 108.7° | 110.5° |
| C20 | C27 | C25 | 105.2° | 104.0° |
| C27 | C20 | H15 | 109.8° | 110.4° |
| C20 | C27 | H24 | 110.5° | 110.5° |
| C20 | O23 | C24 | 105.6° | 105.3° |
| O23 | C20 | H15 | 111.2° | 110.3° |
| O28 | C27 | C25 | 109.8° | 110.5° |
| O28 | C27 | H24 | 112.0° | 110.5° |
| C27 | O28 | H25 | 109.5° | 114.0° |
| C27 | C25 | C24 | 102.8° | 104.1° |
| C27 | C25 | O26 | 112.3° | 110.5° |
| C27 | C25 | H20 | 110.9° | 110.6° |
| C25 | C27 | H24 | 110.4° | 110.6° |
| N16 | C17 | N15 | 110.7° | 110.0° |
| C17 | N16 | C4 | 106.1° | 109.8° |
| C17 | N15 | C3 | 108.3° | 107.2° |
| C17 | N15 | H9 | 125.9° | 126.5° |
| O23 | C24 | C25 | 105.8° | 104.8° |
| O23 | C24 | C7 | 108.0° | 110.4° |
| O23 | C24 | H19 | 109.8° | 110.4° |
| N16 | C4 | C3 | 110.4° | 107.0° |
| N16 | C4 | C5 | 129.1° | 132.8° |
| C24 | C25 | O26 | 106.7° | 110.5° |
| C25 | C24 | C7 | 116.2° | 110.4° |
| C25 | C24 | H19 | 108.5° | 110.5° |
| C24 | C25 | H20 | 111.1° | 110.5° |
| C25 | O26 | C26 | 115.2° | 114.0° |
| O26 | C25 | H20 | 112.6° | 110.5° |
| N15 | C3 | C4 | 104.5° | 106.0° |
| N15 | C3 | C2 | 131.7° | 133.4° |
| C3 | N15 | H9 | 125.8° | 126.3° |
| C24 | C7 | C6 | 108.5° | 109.4° |
| C24 | C7 | H4 | 109.7° | 109.5° |
| C24 | C7 | H5 | 109.7° | 109.5° |
| C7 | C24 | H19 | 108.4° | 110.3° |
| C7 | C6 | C5 | 116.2° | 109.4° |
| C7 | C6 | H2 | 107.7° | 109.5° |
| C7 | C6 | H3 | 107.8° | 109.4° |
| C6 | C7 | H4 | 109.7° | 109.5° |
| C6 | C7 | H5 | 109.7° | 109.5° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C4 | C3 | C2 | 123.8° | 120.5° |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C4 | C5 | C8 | 117.1° | 119.6° |
| O26 | C26 | H21 | 109.5° | 109.5° |
| O26 | C26 | H22 | 109.4° | 109.4° |
| O26 | C26 | H23 | 109.5° | 109.5° |
| C6 | C5 | C8 | 122.5° | 120.2° |
| C5 | C6 | H2 | 107.8° | 109.4° |
| C5 | C6 | H3 | 107.7° | 109.5° |
| C3 | C2 | C1 | 115.7° | 119.5° |
| C3 | C2 | H1 | 122.1° | 120.3° |
| C5 | C8 | C1 | 120.2° | 119.7° |
| C5 | C8 | N9 | 119.3° | 121.2° |
| C2 | C1 | C8 | 122.7° | 120.4° |
| C2 | C1 | C13 | 118.6° | 121.5° |
| C1 | C2 | H1 | 122.2° | 120.2° |
| C1 | C8 | N9 | 120.6° | 119.0° |
| C8 | C1 | C13 | 118.6° | 118.1° |
| C8 | N9 | C10 | 119.2° | 121.5° |
| C1 | C13 | O14 | 122.7° | 121.2° |
| C1 | C13 | N12 | 115.0° | 117.7° |
| N9 | C10 | N12 | 122.6° | 123.1° |
| N9 | C10 | N11 | 121.3° | 118.4° |
| O14 | C13 | N12 | 122.3° | 121.2° |
| C13 | N12 | C10 | 124.0° | 120.6° |
| C13 | N12 | H8 | 118.0° | 119.7° |
| N12 | C10 | N11 | 116.1° | 118.4° |
| C10 | N12 | H8 | 118.0° | 119.7° |
| C10 | N11 | H6 | 120.0° | 120.1° |
| C10 | N11 | H7 | 120.0° | 120.0° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | N11 | H7 | 120.0° | 119.9° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H14 | 109.4° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.4° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H21 | C26 | H22 | 109.4° | 109.5° |
| H21 | C26 | H23 | 109.5° | 109.5° |
| H22 | C26 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | N18 | C17 | H11 | 121.4° | 180.0° |
| C19 | N18 | C17 | N16 | 12.4° | 180.0° |
| C19 | N18 | C17 | N15 | 167.1° | 0.0° |
| N18 | C19 | H12 | H13 | 120.0° | 120.0° |
| N18 | C19 | H12 | H14 | 120.0° | 120.0° |
| N18 | C19 | H13 | H14 | 120.0° | 120.0° |
| C22 | O21 | C20 | C27 | 157.4° | 175.0° |
| C22 | O21 | C20 | O23 | 87.1° | 69.6° |
| C22 | O21 | C20 | H15 | 35.0° | 52.7° |
| 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 | 116.6° | 118.9° |
| O21 | C20 | C27 | H15 | 123.2° | 122.3° |
| O21 | C20 | O23 | H15 | 122.2° | 122.3° |
| O21 | C20 | C27 | O28 | 110.4° | 98.5° |
| O21 | C20 | C27 | C25 | 132.1° | 142.8° |
| O21 | C20 | O23 | C24 | 152.7° | 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 | H24 | 12.9° | 24.1° |
| N18 | C17 | N16 | N15 | 179.6° | 180.0° |
| N18 | C17 | N16 | C4 | 179.9° | 180.0° |
| N18 | C17 | N15 | C3 | 179.7° | 180.0° |
| N18 | C17 | N15 | H9 | 0.3° | 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° |
| C27 | C20 | O23 | H15 | 119.2° | 118.8° |
| C20 | C27 | O28 | C25 | 114.6° | 114.6° |
| C20 | C27 | O28 | H24 | 122.4° | 122.6° |
| C20 | C27 | C25 | H24 | 119.2° | 118.7° |
| C27 | C20 | O23 | C24 | 34.1° | 40.5° |
| C20 | C27 | C25 | C24 | 7.7° | 0.0° |
| C20 | C27 | C25 | O26 | 122.0° | 118.6° |
| C20 | C27 | C25 | H20 | 111.1° | 118.7° |
| C20 | C27 | O28 | H25 | 180.0° | 61.5° |
| O23 | C20 | C27 | O28 | 132.9° | 142.6° |
| O23 | C20 | C27 | C25 | 15.4° | 24.0° |
| C20 | O23 | C24 | C25 | 39.7° | 40.5° |
| C20 | O23 | C24 | C7 | 164.7° | 159.3° |
| C20 | O23 | C24 | H19 | 77.3° | 78.4° |
| O23 | C20 | C27 | H24 | 103.8° | 94.8° |
| O28 | C27 | C25 | H24 | 123.9° | 122.7° |
| O28 | C27 | C25 | C24 | 109.1° | 118.6° |
| O28 | C27 | C25 | O26 | 5.1° | 0.0° |
| O28 | C27 | C20 | H15 | 12.8° | 23.8° |
| O28 | C27 | C25 | H20 | 132.1° | 122.7° |
| C27 | C25 | C24 | O23 | 28.5° | 24.0° |
| C27 | C25 | C24 | O26 | 118.3° | 118.6° |
| C27 | C25 | C24 | H20 | 118.7° | 118.8° |
| C27 | C25 | O26 | H20 | 126.0° | 122.8° |
| C27 | C25 | C24 | C7 | 148.3° | 142.8° |
| C27 | C25 | O26 | C26 | 95.1° | 95.3° |
| C25 | C27 | C20 | H15 | 104.7° | 94.8° |
| C27 | C25 | C24 | H19 | 89.3° | 94.9° |
| C25 | C27 | O28 | H25 | 65.5° | 176.1° |
| N16 | C17 | N15 | C3 | 0.0° | 0.0° |
| C17 | N16 | C4 | C3 | 0.8° | 0.0° |
| C17 | N16 | C4 | C5 | 179.4° | 180.0° |
| N16 | C17 | N15 | H9 | 179.9° | 180.0° |
| N16 | C17 | N18 | H11 | 109.0° | 0.0° |
| N15 | C17 | N16 | C4 | 0.5° | 0.0° |
| C17 | N15 | C3 | H9 | 180.0° | 180.0° |
| C17 | N15 | C3 | C4 | 0.4° | 0.0° |
| C17 | N15 | C3 | C2 | 179.5° | 180.0° |
| N15 | C17 | N18 | H11 | 71.5° | 180.0° |
| O23 | C24 | C25 | C7 | 119.8° | 118.8° |
| O23 | C24 | C25 | H19 | 117.8° | 118.9° |
| O23 | C24 | C25 | O26 | 146.7° | 142.6° |
| O23 | C24 | C7 | H19 | 118.9° | 122.3° |
| O23 | C24 | C7 | C6 | 64.7° | 66.5° |
| O23 | C24 | C7 | H4 | 175.4° | 53.6° |
| O23 | C24 | C7 | H5 | 55.1° | 173.5° |
| C24 | O23 | C20 | H15 | 85.1° | 78.3° |
| O23 | C24 | C25 | H20 | 90.2° | 94.8° |
| N16 | C4 | C3 | N15 | 0.8° | 0.0° |
| N16 | C4 | C3 | C5 | 179.9° | 179.9° |
| N16 | C4 | C5 | C6 | 1.7° | 0.1° |
| N16 | C4 | C3 | C2 | 179.1° | 180.0° |
| N16 | C4 | C5 | C8 | 178.6° | 179.7° |
| C24 | C25 | O26 | H20 | 122.1° | 122.6° |
| C25 | C24 | C7 | H19 | 122.5° | 122.4° |
| C25 | C24 | C7 | C6 | 176.6° | 178.2° |
| C24 | C25 | O26 | C26 | 153.0° | 150.0° |
| C25 | C24 | C7 | H4 | 56.8° | 61.8° |
| C25 | C24 | C7 | H5 | 63.5° | 58.2° |
| C24 | C25 | C27 | H24 | 126.9° | 118.7° |
| O26 | C25 | C24 | C7 | 93.5° | 98.6° |
| O26 | C25 | C24 | H19 | 29.0° | 23.7° |
| C25 | O26 | C26 | H21 | 180.0° | 60.0° |
| C25 | O26 | C26 | H22 | 60.0° | 60.0° |
| C25 | O26 | C26 | H23 | 60.0° | 180.0° |
| O26 | C25 | C27 | H24 | 118.8° | 122.7° |
| N15 | C3 | C4 | C2 | 179.9° | 180.0° |
| N15 | C3 | C4 | C5 | 179.4° | 180.0° |
| N15 | C3 | C2 | C1 | 179.6° | 179.9° |
| N15 | C3 | C2 | H1 | 0.4° | 0.0° |
| C24 | C7 | C6 | H4 | 119.8° | 120.0° |
| C24 | C7 | C6 | H5 | 119.9° | 120.0° |
| C24 | C7 | C6 | C5 | 179.3° | 180.0° |
| C24 | C7 | C6 | H2 | 59.8° | 60.0° |
| C24 | C7 | C6 | H3 | 58.3° | 60.1° |
| C24 | C7 | H4 | H5 | 120.5° | 120.0° |
| C7 | C24 | C25 | H20 | 29.6° | 24.0° |
| C7 | C6 | C5 | C4 | 87.1° | 90.0° |
| C7 | C6 | C5 | H2 | 121.0° | 120.0° |
| C7 | C6 | C5 | H3 | 121.0° | 119.9° |
| C7 | C6 | C5 | C8 | 96.1° | 89.8° |
| C7 | C6 | H2 | H3 | 116.9° | 120.0° |
| C6 | C7 | H4 | H5 | 120.4° | 120.0° |
| C6 | C7 | C24 | H19 | 54.2° | 55.8° |
| C3 | C4 | C5 | C6 | 178.1° | 180.0° |
| C3 | C4 | C5 | C8 | 1.2° | 0.2° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H1 | 179.7° | 179.9° |
| C4 | C3 | N15 | H9 | 179.6° | 180.0° |
| C4 | C5 | C6 | C8 | 176.8° | 179.8° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C4 | C5 | C8 | C1 | 0.8° | 0.5° |
| C4 | C5 | C8 | N9 | 179.6° | 180.0° |
| C4 | C5 | C6 | H2 | 33.9° | 150.0° |
| C4 | C5 | C6 | H3 | 151.9° | 29.9° |
| C26 | O26 | C25 | H20 | 30.9° | 27.5° |
| O26 | C26 | H21 | H22 | 120.0° | 119.9° |
| O26 | C26 | H21 | H23 | 120.0° | 120.0° |
| O26 | C26 | H22 | H23 | 120.0° | 120.0° |
| C6 | C5 | C8 | C1 | 177.6° | 179.7° |
| C6 | C5 | C8 | N9 | 2.8° | 0.2° |
| C5 | C6 | H2 | H3 | 116.9° | 120.0° |
| C5 | C6 | C7 | H4 | 59.4° | 60.0° |
| C5 | C6 | C7 | H5 | 60.9° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C8 | 0.7° | 0.3° |
| C3 | C2 | C1 | C13 | 178.0° | 179.9° |
| C2 | C3 | N15 | H9 | 0.5° | 0.0° |
| C5 | C8 | C1 | C2 | 0.2° | 0.6° |
| C5 | C8 | C1 | N9 | 179.6° | 179.5° |
| C5 | C8 | C1 | C13 | 178.5° | 179.8° |
| C5 | C8 | N9 | C10 | 178.1° | 179.9° |
| C8 | C5 | C6 | H2 | 142.9° | 30.2° |
| C8 | C5 | C6 | H3 | 24.9° | 150.3° |
| C2 | C1 | C8 | C13 | 178.7° | 179.6° |
| C2 | C1 | C8 | N9 | 179.4° | 179.9° |
| C2 | C1 | C13 | O14 | 0.3° | 0.1° |
| C2 | C1 | C13 | N12 | 179.1° | 179.2° |
| C1 | C8 | N9 | C10 | 2.3° | 0.6° |
| C8 | C1 | C13 | O14 | 179.0° | 179.7° |
| C8 | C1 | C13 | N12 | 0.3° | 0.4° |
| C8 | C1 | C2 | H1 | 179.3° | 179.8° |
| N9 | C8 | C1 | C13 | 1.9° | 0.3° |
| C8 | N9 | C10 | N12 | 1.1° | 0.1° |
| C8 | N9 | C10 | N11 | 179.5° | 180.0° |
| C1 | C13 | O14 | N12 | 179.3° | 179.3° |
| C1 | C13 | N12 | C10 | 0.9° | 0.9° |
| C13 | C1 | C2 | H1 | 2.0° | 0.2° |
| C1 | C13 | N12 | H8 | 179.1° | 179.9° |
| N9 | C10 | N12 | C13 | 0.5° | 0.7° |
| N9 | C10 | N12 | N11 | 179.4° | 180.0° |
| N9 | C10 | N11 | H6 | 0.0° | 0.1° |
| N9 | C10 | N11 | H7 | 180.0° | 180.0° |
| N9 | C10 | N12 | H8 | 179.4° | 179.9° |
| O14 | C13 | N12 | C10 | 179.8° | 179.8° |
| O14 | C13 | N12 | H8 | 0.2° | 0.6° |
| C13 | N12 | C10 | H8 | 180.0° | 179.2° |
| C13 | N12 | C10 | N11 | 178.9° | 179.2° |
| N12 | C10 | N11 | H6 | 179.4° | 179.9° |
| N12 | C10 | N11 | H7 | 0.6° | 0.0° |
| C10 | N11 | H6 | H7 | 180.0° | 179.9° |
| N11 | C10 | N12 | H8 | 1.2° | 0.0° |
| H2 | C6 | C7 | H4 | 179.6° | 180.0° |
| H2 | C6 | C7 | H5 | 60.1° | 60.0° |
| H3 | C6 | C7 | H4 | 61.5° | 59.9° |
| H3 | C6 | C7 | H5 | 178.2° | 180.0° |
| H4 | C7 | C24 | H19 | 65.7° | 175.8° |
| H5 | C7 | C24 | H19 | 174.0° | 64.2° |
| H11 | N18 | C19 | H12 | 58.6° | 120.0° |
| H11 | N18 | C19 | H13 | 61.4° | 120.0° |
| H11 | N18 | C19 | H14 | 178.6° | 0.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.1° |
| H15 | C20 | C27 | H24 | 136.1° | 146.4° |
| H16 | C22 | H17 | H18 | 120.0° | 119.9° |
| H19 | C24 | C25 | H20 | 152.0° | 146.3° |
| H20 | C25 | C27 | H24 | 8.1° | 0.0° |
| H21 | C26 | H22 | H23 | 120.0° | 120.1° |
| H24 | C27 | O28 | H25 | 57.6° | 61.1° |
