2SJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O1 | sing | 1.43Å | 1.43Å | |
| O6 | C17 | sing | 1.36Å | 1.32Å | |
| C4 | O2 | sing | 1.43Å | 1.39Å | |
| O1 | C1 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| C17 | C19 | doub | 1.36Å | 1.33Å | |
| C17 | C16 | sing | 1.39Å | 1.45Å | |
| C19 | C20 | sing | 1.35Å | 1.44Å | |
| O5 | C16 | doub | 1.22Å | 1.23Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | sing | 1.37Å | 1.46Å | |
| C20 | C21 | doub | 1.37Å | 1.35Å | |
| O4 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.34Å | |
| C3 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C14 | sing | 1.40Å | 1.46Å | |
| C21 | C22 | sing | 1.49Å | 1.51Å | |
| C14 | C11 | sing | 1.52Å | 1.51Å | |
| C22 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.46Å | 1.45Å | |
| C11 | C10 | sing | 1.52Å | 1.53Å | |
| C5 | O3 | sing | 1.36Å | 1.37Å | |
| C5 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C6 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C1 | 118.2° | 116.9° |
| O1 | C2 | H12 | 109.5° | 109.5° |
| O1 | C2 | H13 | 109.5° | 109.5° |
| O1 | C2 | H14 | 109.5° | 109.5° |
| O6 | C17 | C19 | 116.5° | 117.3° |
| O6 | C17 | C16 | 115.0° | 117.3° |
| C17 | O6 | H23 | 109.5° | 114.0° |
| C4 | O2 | C3 | 120.6° | 117.0° |
| O2 | C4 | H15 | 109.5° | 109.5° |
| O2 | C4 | H16 | 109.4° | 109.4° |
| O2 | C4 | H17 | 109.5° | 109.4° |
| O1 | C1 | C3 | 118.4° | 120.3° |
| O1 | C1 | C22 | 120.7° | 120.3° |
| C13 | C12 | O4 | 118.7° | 119.9° |
| C13 | C12 | N1 | 119.2° | 120.1° |
| C12 | C13 | H1 | 109.5° | 109.5° |
| C12 | C13 | H2 | 109.4° | 109.4° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C19 | C17 | C16 | 128.5° | 125.5° |
| C17 | C19 | C20 | 127.7° | 128.8° |
| C17 | C19 | H22 | 116.1° | 115.6° |
| C17 | C16 | O5 | 116.6° | 115.7° |
| C17 | C16 | C15 | 127.8° | 128.5° |
| C19 | C20 | C21 | 131.1° | 132.8° |
| C19 | C20 | H21 | 114.5° | 113.6° |
| C20 | C19 | H22 | 116.1° | 115.7° |
| O5 | C16 | C15 | 115.5° | 115.8° |
| O2 | C3 | C1 | 120.1° | 120.1° |
| O2 | C3 | C5 | 120.0° | 120.0° |
| C16 | C15 | C14 | 129.2° | 132.9° |
| C16 | C15 | H6 | 115.4° | 113.6° |
| C20 | C21 | C14 | 128.3° | 126.1° |
| C20 | C21 | C22 | 113.2° | 116.7° |
| C21 | C20 | H21 | 114.5° | 113.6° |
| O4 | C12 | N1 | 122.0° | 120.0° |
| C12 | N1 | C11 | 123.6° | 120.0° |
| C12 | N1 | H4 | 118.2° | 119.9° |
| C3 | C1 | C22 | 120.9° | 119.4° |
| C1 | C3 | C5 | 119.7° | 119.9° |
| C1 | C22 | C21 | 119.3° | 119.7° |
| C1 | C22 | C8 | 119.6° | 120.3° |
| C15 | C14 | C21 | 127.3° | 125.3° |
| C15 | C14 | C11 | 116.5° | 116.3° |
| C14 | C15 | H6 | 115.4° | 113.5° |
| C3 | C5 | O3 | 116.9° | 119.8° |
| C3 | C5 | C7 | 119.8° | 120.3° |
| C14 | C21 | C22 | 118.5° | 117.1° |
| C21 | C14 | C11 | 116.2° | 118.4° |
| C21 | C22 | C8 | 121.1° | 120.0° |
| C14 | C11 | N1 | 113.6° | 109.0° |
| C14 | C11 | C10 | 109.5° | 111.8° |
| C14 | C11 | H5 | 107.4° | 109.0° |
| C22 | C8 | C7 | 118.9° | 120.0° |
| C22 | C8 | C9 | 121.0° | 119.9° |
| N1 | C11 | C10 | 110.8° | 109.0° |
| C11 | N1 | H4 | 118.2° | 120.1° |
| N1 | C11 | H5 | 108.1° | 109.1° |
| C11 | C10 | C9 | 113.8° | 111.1° |
| C10 | C11 | H5 | 107.1° | 109.0° |
| C11 | C10 | H7 | 108.4° | 109.2° |
| C11 | C10 | H8 | 108.4° | 109.2° |
| O3 | C5 | C7 | 123.3° | 119.8° |
| C5 | O3 | C6 | 122.0° | 117.0° |
| C5 | C7 | C8 | 121.0° | 120.0° |
| C5 | C7 | H11 | 119.5° | 120.0° |
| O3 | C6 | H18 | 109.5° | 109.5° |
| O3 | C6 | H19 | 109.5° | 109.5° |
| O3 | C6 | H20 | 109.5° | 109.5° |
| C7 | C8 | C9 | 120.1° | 120.2° |
| C8 | C7 | H11 | 119.5° | 120.0° |
| C8 | C9 | C10 | 113.9° | 109.7° |
| C8 | C9 | H9 | 108.4° | 109.5° |
| C8 | C9 | H10 | 108.3° | 109.4° |
| C9 | C10 | H7 | 108.4° | 109.2° |
| C9 | C10 | H8 | 108.4° | 109.2° |
| C10 | C9 | H9 | 108.3° | 109.4° |
| C10 | C9 | H10 | 108.4° | 109.4° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H1 | C13 | H3 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.4° | 109.0° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H12 | C2 | H13 | 109.4° | 109.5° |
| H12 | C2 | H14 | 109.5° | 109.4° |
| H13 | C2 | H14 | 109.5° | 109.4° |
| H15 | C4 | H16 | 109.5° | 109.5° |
| H15 | C4 | H17 | 109.4° | 109.5° |
| H16 | C4 | H17 | 109.5° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.5° |
| H18 | C6 | H20 | 109.5° | 109.4° |
| H19 | C6 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | O1 | C1 | C3 | 108.7° | 84.9° |
| C2 | O1 | C1 | C22 | 69.4° | 95.2° |
| O1 | C2 | H12 | H13 | 120.0° | 120.1° |
| O1 | C2 | H12 | H14 | 120.0° | 120.0° |
| O1 | C2 | H13 | H14 | 120.0° | 120.0° |
| O6 | C17 | C19 | C16 | 179.2° | 180.0° |
| O6 | C17 | C19 | C20 | 178.5° | 179.5° |
| O6 | C17 | C16 | O5 | 0.3° | 3.5° |
| O6 | C17 | C16 | C15 | 178.2° | 176.5° |
| O6 | C17 | C19 | H22 | 1.5° | 0.5° |
| C4 | O2 | C3 | C1 | 85.6° | 90.2° |
| C4 | O2 | C3 | C5 | 98.9° | 89.8° |
| O2 | C4 | H15 | H16 | 120.0° | 120.0° |
| O2 | C4 | H15 | H17 | 120.0° | 120.0° |
| O2 | C4 | H16 | H17 | 120.0° | 119.9° |
| O1 | C1 | C3 | O2 | 4.7° | 0.1° |
| O1 | C1 | C3 | C22 | 178.1° | 179.9° |
| O1 | C1 | C3 | C5 | 179.8° | 179.9° |
| O1 | C1 | C22 | C21 | 1.4° | 1.1° |
| O1 | C1 | C22 | C8 | 178.9° | 179.5° |
| C1 | O1 | C2 | H12 | 180.0° | 55.2° |
| C1 | O1 | C2 | H13 | 60.0° | 64.9° |
| C1 | O1 | C2 | H14 | 60.0° | 175.2° |
| C13 | C12 | O4 | N1 | 178.8° | 179.7° |
| C13 | C12 | N1 | C11 | 4.9° | 179.7° |
| C12 | C13 | H1 | H2 | 120.0° | 119.9° |
| C12 | C13 | H1 | H3 | 120.0° | 120.1° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C13 | C12 | N1 | H4 | 175.1° | 0.3° |
| C17 | C19 | C20 | H22 | 180.0° | 180.0° |
| C19 | C17 | C16 | O5 | 179.5° | 176.5° |
| C19 | C17 | C16 | C15 | 1.0° | 3.5° |
| C17 | C19 | C20 | C21 | 1.3° | 1.5° |
| C17 | C19 | C20 | H21 | 178.7° | 178.5° |
| C19 | C17 | O6 | H23 | 179.5° | 0.0° |
| C16 | C17 | C19 | C20 | 0.7° | 0.5° |
| C17 | C16 | O5 | C15 | 178.7° | 180.0° |
| C17 | C16 | C15 | C14 | 0.5° | 3.6° |
| C17 | C16 | C15 | H6 | 179.5° | 176.4° |
| C16 | C17 | C19 | H22 | 179.3° | 179.5° |
| C16 | C17 | O6 | H23 | 0.2° | 180.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C19 | C20 | C21 | C14 | 2.2° | 2.3° |
| C19 | C20 | C21 | C22 | 178.8° | 177.4° |
| O5 | C16 | C15 | C14 | 178.1° | 176.4° |
| O5 | C16 | C15 | H6 | 2.0° | 3.6° |
| O2 | C3 | C1 | C5 | 175.5° | 180.0° |
| O2 | C3 | C1 | C22 | 177.2° | 179.9° |
| O2 | C3 | C5 | O3 | 3.1° | 0.3° |
| O2 | C3 | C5 | C7 | 177.0° | 179.8° |
| C3 | O2 | C4 | H15 | 180.0° | 55.2° |
| C3 | O2 | C4 | H16 | 60.0° | 175.2° |
| C3 | O2 | C4 | H17 | 60.0° | 64.8° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C21 | 1.0° | 1.5° |
| C16 | C15 | C14 | C11 | 178.8° | 178.7° |
| C20 | C21 | C22 | C1 | 51.7° | 49.5° |
| C20 | C21 | C14 | C15 | 0.6° | 4.7° |
| C20 | C21 | C14 | C22 | 179.0° | 179.8° |
| C20 | C21 | C14 | C11 | 179.6° | 175.4° |
| C20 | C21 | C22 | C8 | 128.0° | 131.1° |
| C21 | C20 | C19 | H22 | 178.7° | 178.5° |
| O4 | C12 | N1 | C11 | 176.3° | 0.0° |
| O4 | C12 | C13 | H1 | 0.0° | 90.1° |
| O4 | C12 | C13 | H2 | 120.0° | 150.0° |
| O4 | C12 | C13 | H3 | 120.0° | 30.0° |
| O4 | C12 | N1 | H4 | 3.7° | 180.0° |
| C12 | N1 | C11 | C14 | 69.0° | 82.8° |
| C12 | N1 | C11 | H4 | 180.0° | 180.0° |
| C12 | N1 | C11 | C10 | 167.2° | 155.0° |
| N1 | C12 | C13 | H1 | 178.8° | 89.6° |
| N1 | C12 | C13 | H2 | 61.2° | 30.3° |
| N1 | C12 | C13 | H3 | 58.8° | 150.3° |
| C12 | N1 | C11 | H5 | 50.1° | 36.1° |
| C3 | C1 | C22 | C21 | 179.5° | 178.9° |
| C3 | C1 | C22 | C8 | 0.8° | 0.5° |
| C1 | C3 | C5 | O3 | 178.6° | 179.7° |
| C1 | C3 | C5 | C7 | 1.4° | 0.2° |
| C22 | C1 | C3 | C5 | 1.7° | 0.1° |
| C1 | C22 | C21 | C14 | 129.2° | 130.7° |
| C1 | C22 | C21 | C8 | 179.7° | 179.4° |
| C1 | C22 | C8 | C7 | 0.2° | 0.6° |
| C1 | C22 | C8 | C9 | 179.5° | 179.1° |
| C15 | C14 | C21 | C11 | 179.7° | 179.8° |
| C15 | C14 | C21 | C22 | 179.6° | 175.0° |
| C15 | C14 | C11 | N1 | 22.3° | 20.1° |
| C15 | C14 | C11 | C10 | 102.3° | 100.5° |
| C15 | C14 | C11 | H5 | 141.7° | 139.0° |
| C3 | C5 | O3 | C7 | 179.9° | 179.9° |
| C3 | C5 | O3 | C6 | 178.7° | 179.9° |
| C3 | C5 | C7 | C8 | 0.4° | 0.1° |
| C3 | C5 | C7 | H11 | 179.6° | 179.9° |
| C14 | C21 | C22 | C8 | 51.1° | 48.6° |
| C21 | C14 | C11 | N1 | 157.5° | 160.0° |
| C21 | C14 | C11 | C10 | 78.0° | 79.4° |
| C21 | C14 | C11 | H5 | 38.1° | 41.1° |
| C21 | C14 | C15 | H6 | 179.0° | 178.5° |
| C14 | C21 | C20 | H21 | 177.8° | 177.6° |
| C22 | C21 | C14 | C11 | 0.6° | 4.8° |
| C21 | C22 | C8 | C7 | 179.5° | 178.8° |
| C21 | C22 | C8 | C9 | 0.1° | 1.6° |
| C22 | C21 | C20 | H21 | 1.2° | 2.7° |
| C14 | C11 | N1 | C10 | 123.8° | 122.2° |
| C14 | C11 | N1 | H5 | 119.1° | 118.9° |
| C14 | C11 | C10 | H5 | 116.2° | 120.5° |
| C14 | C11 | C10 | C9 | 56.5° | 44.9° |
| C14 | C11 | N1 | H4 | 111.0° | 97.3° |
| C11 | C14 | C15 | H6 | 1.3° | 1.3° |
| C14 | C11 | C10 | H7 | 177.1° | 165.3° |
| C14 | C11 | C10 | H8 | 64.2° | 75.6° |
| C22 | C8 | C7 | C5 | 0.4° | 0.3° |
| C22 | C8 | C7 | C9 | 179.4° | 179.7° |
| C22 | C8 | C9 | C10 | 66.9° | 76.3° |
| C22 | C8 | C9 | H9 | 53.8° | 163.6° |
| C22 | C8 | C9 | H10 | 172.4° | 43.7° |
| C22 | C8 | C7 | H11 | 179.6° | 179.7° |
| N1 | C11 | C10 | H5 | 117.7° | 118.9° |
| N1 | C11 | C10 | C9 | 177.4° | 165.4° |
| N1 | C11 | C10 | H7 | 56.7° | 74.1° |
| N1 | C11 | C10 | H8 | 61.9° | 45.0° |
| C11 | C10 | C9 | C8 | 30.9° | 44.3° |
| C11 | C10 | C9 | H7 | 120.7° | 120.5° |
| C11 | C10 | C9 | H8 | 120.7° | 120.4° |
| C10 | C11 | N1 | H4 | 12.8° | 25.0° |
| C11 | C10 | H7 | H8 | 118.0° | 119.2° |
| C11 | C10 | C9 | H9 | 89.7° | 164.4° |
| C11 | C10 | C9 | H10 | 151.6° | 75.7° |
| O3 | C5 | C7 | C8 | 179.7° | 179.9° |
| O3 | C5 | C7 | H11 | 0.3° | 0.2° |
| C5 | O3 | C6 | H18 | 180.0° | 60.0° |
| C5 | O3 | C6 | H19 | 60.0° | 60.0° |
| C5 | O3 | C6 | H20 | 60.0° | 180.0° |
| C7 | C5 | O3 | C6 | 1.2° | 0.0° |
| C5 | C7 | C8 | H11 | 180.0° | 179.9° |
| C5 | C7 | C8 | C9 | 179.8° | 179.3° |
| O3 | C6 | H18 | H19 | 120.0° | 120.1° |
| O3 | C6 | H18 | H20 | 120.0° | 120.0° |
| O3 | C6 | H19 | H20 | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 113.8° | 104.0° |
| C7 | C8 | C9 | H9 | 125.6° | 16.1° |
| C7 | C8 | C9 | H10 | 6.9° | 136.0° |
| C8 | C9 | C10 | H9 | 120.7° | 120.1° |
| C8 | C9 | C10 | H10 | 120.7° | 120.0° |
| C8 | C9 | C10 | H7 | 89.7° | 76.2° |
| C8 | C9 | C10 | H8 | 151.6° | 164.7° |
| C8 | C9 | H9 | H10 | 118.0° | 119.9° |
| C9 | C8 | C7 | H11 | 0.3° | 0.6° |
| C9 | C10 | C11 | H5 | 59.7° | 75.6° |
| C9 | C10 | H7 | H8 | 118.0° | 119.2° |
| C10 | C9 | H9 | H10 | 118.0° | 119.9° |
| H1 | C13 | H2 | H3 | 120.0° | 120.0° |
| H4 | N1 | C11 | H5 | 129.9° | 143.9° |
| H5 | C11 | C10 | H7 | 60.9° | 44.8° |
| H5 | C11 | C10 | H8 | 179.6° | 163.9° |
| H7 | C10 | C9 | H9 | 149.6° | 43.9° |
| H7 | C10 | C9 | H10 | 30.9° | 163.8° |
| H8 | C10 | C9 | H9 | 30.9° | 75.2° |
| H8 | C10 | C9 | H10 | 87.7° | 44.7° |
| H12 | C2 | H13 | H14 | 120.0° | 119.9° |
| H15 | C4 | H16 | H17 | 120.0° | 120.1° |
| H18 | C6 | H19 | H20 | 120.0° | 119.9° |
| H21 | C20 | C19 | H22 | 1.3° | 1.4° |
