5UQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C13 | sing | 1.53Å | 1.54Å | |
| O8 | C11 | sing | 1.43Å | 1.40Å | |
| C13 | O6 | sing | 1.43Å | 1.43Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | N5 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | sing | 1.50Å | 1.53Å | |
| N5 | C18 | sing | 1.34Å | 1.47Å | |
| O12 | C16 | doub | 1.21Å | 1.19Å | |
| C16 | N2 | sing | 1.34Å | 1.48Å | |
| C18 | O10 | doub | 1.21Å | 1.19Å | |
| C18 | C19 | sing | 1.50Å | 1.54Å | |
| O3 | C1 | sing | 1.43Å | 1.42Å | |
| N2 | C19 | sing | 1.46Å | 1.46Å | |
| C4 | C1 | sing | 1.53Å | 1.56Å | |
| C4 | C14 | sing | 1.53Å | 1.54Å | |
| C19 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C7 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| O6 | H21 | sing | 0.97Å | 0.95Å | |
| O8 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C13 | O6 | 84.9° | 109.5° |
| C9 | C13 | C11 | 125.9° | 109.4° |
| C9 | C13 | C15 | 117.2° | 109.5° |
| C13 | C9 | H8 | 109.5° | 109.5° |
| C13 | C9 | H9 | 109.5° | 109.5° |
| C13 | C9 | H10 | 109.5° | 109.4° |
| O8 | C11 | C13 | 111.5° | 109.5° |
| O8 | C11 | H11 | 109.0° | 109.5° |
| O8 | C11 | H12 | 108.9° | 109.4° |
| C11 | O8 | H22 | 109.5° | 114.1° |
| O6 | C13 | C11 | 85.3° | 109.5° |
| O6 | C13 | C15 | 93.6° | 109.5° |
| C13 | O6 | H21 | 109.5° | 114.0° |
| C11 | C13 | C15 | 116.5° | 109.5° |
| C13 | C11 | H11 | 109.0° | 109.4° |
| C13 | C11 | H12 | 109.0° | 109.5° |
| C13 | C15 | C17 | 124.5° | 109.5° |
| C13 | C15 | H14 | 105.6° | 109.5° |
| C13 | C15 | H15 | 105.6° | 109.5° |
| C15 | C17 | N5 | 123.9° | 109.1° |
| C15 | C17 | C16 | 106.5° | 109.1° |
| C17 | C15 | H14 | 105.6° | 109.5° |
| C17 | C15 | H15 | 105.6° | 109.4° |
| C15 | C17 | H16 | 103.2° | 109.1° |
| N5 | C17 | C16 | 113.3° | 111.3° |
| C17 | N5 | C18 | 124.0° | 122.8° |
| N5 | C17 | H16 | 104.1° | 109.1° |
| C17 | N5 | H19 | 118.0° | 118.6° |
| C17 | C16 | O12 | 117.9° | 118.6° |
| C17 | C16 | N2 | 122.3° | 122.7° |
| C16 | C17 | H16 | 103.3° | 109.1° |
| N5 | C18 | O10 | 118.4° | 118.6° |
| N5 | C18 | C19 | 122.7° | 122.7° |
| C18 | N5 | H19 | 118.0° | 118.6° |
| O12 | C16 | N2 | 119.8° | 118.7° |
| C16 | N2 | C19 | 124.4° | 122.8° |
| C16 | N2 | H18 | 117.8° | 118.6° |
| O10 | C18 | C19 | 118.8° | 118.7° |
| C18 | C19 | N2 | 112.8° | 111.3° |
| C18 | C19 | C14 | 106.2° | 109.1° |
| C18 | C19 | H17 | 109.6° | 109.1° |
| O3 | C1 | C4 | 108.5° | 109.5° |
| O3 | C1 | H1 | 109.7° | 109.5° |
| O3 | C1 | H2 | 109.7° | 109.5° |
| C1 | O3 | H20 | 109.5° | 114.0° |
| N2 | C19 | C14 | 108.1° | 109.2° |
| N2 | C19 | H17 | 110.6° | 109.1° |
| C19 | N2 | H18 | 117.8° | 118.6° |
| C1 | C4 | C14 | 112.8° | 109.5° |
| C4 | C1 | H1 | 109.7° | 109.5° |
| C4 | C1 | H2 | 109.7° | 109.4° |
| C1 | C4 | H3 | 108.7° | 109.5° |
| C1 | C4 | H4 | 108.6° | 109.4° |
| C4 | C14 | C19 | 107.6° | 109.4° |
| C4 | C14 | C7 | 108.9° | 109.5° |
| C14 | C4 | H3 | 108.6° | 109.5° |
| C14 | C4 | H4 | 108.6° | 109.5° |
| C4 | C14 | H13 | 109.8° | 109.4° |
| C19 | C14 | C7 | 110.7° | 109.5° |
| C19 | C14 | H13 | 109.7° | 109.5° |
| C14 | C19 | H17 | 109.4° | 109.1° |
| C14 | C7 | H5 | 109.5° | 109.5° |
| C14 | C7 | H6 | 109.5° | 109.4° |
| C14 | C7 | H7 | 109.4° | 109.5° |
| C7 | C14 | H13 | 110.0° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H5 | C7 | H6 | 109.4° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 109.5° |
| H8 | C9 | H10 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C13 | C11 | O8 | 26.7° | 60.0° |
| C9 | C13 | O6 | C11 | 126.7° | 120.0° |
| C9 | C13 | O6 | C15 | 117.0° | 120.0° |
| C9 | C13 | C11 | C15 | 171.9° | 120.0° |
| C9 | C13 | C15 | C17 | 99.2° | 55.0° |
| C13 | C9 | H8 | H9 | 120.0° | 120.1° |
| C13 | C9 | H8 | H10 | 120.0° | 120.0° |
| C13 | C9 | H9 | H10 | 120.0° | 119.9° |
| C9 | C13 | C11 | H11 | 147.0° | 180.0° |
| C9 | C13 | C11 | H12 | 93.6° | 60.0° |
| C9 | C13 | C15 | H14 | 22.8° | 65.0° |
| C9 | C13 | C15 | H15 | 138.7° | 175.0° |
| C9 | C13 | O6 | H21 | 180.0° | 179.9° |
| O8 | C11 | C13 | O6 | 107.0° | 60.0° |
| O8 | C11 | C13 | H11 | 120.3° | 120.0° |
| O8 | C11 | C13 | H12 | 120.3° | 120.0° |
| O8 | C11 | C13 | C15 | 161.4° | 180.0° |
| O8 | C11 | H11 | H12 | 119.1° | 119.9° |
| O6 | C13 | C11 | C15 | 91.6° | 120.0° |
| O6 | C13 | C15 | C17 | 13.1° | 65.0° |
| O6 | C13 | C9 | H8 | 180.0° | 59.9° |
| O6 | C13 | C9 | H9 | 60.0° | 180.0° |
| O6 | C13 | C9 | H10 | 60.0° | 60.0° |
| O6 | C13 | C11 | H11 | 132.7° | 60.0° |
| O6 | C13 | C11 | H12 | 13.3° | 180.0° |
| O6 | C13 | C15 | H14 | 108.9° | 175.0° |
| O6 | C13 | C15 | H15 | 135.1° | 55.0° |
| C11 | C13 | C15 | C17 | 73.4° | 175.0° |
| C11 | C13 | C9 | H8 | 99.6° | 60.0° |
| C11 | C13 | C9 | H9 | 140.5° | 60.1° |
| C11 | C13 | C9 | H10 | 20.5° | 180.0° |
| C13 | C11 | H11 | H12 | 119.1° | 120.0° |
| C11 | C13 | C15 | H14 | 164.6° | 55.0° |
| C11 | C13 | C15 | H15 | 48.6° | 65.1° |
| C11 | C13 | O6 | H21 | 53.3° | 60.0° |
| C13 | C11 | O8 | H22 | 180.0° | 180.0° |
| C13 | C15 | C17 | H14 | 122.1° | 120.0° |
| C13 | C15 | C17 | H15 | 122.0° | 120.0° |
| C13 | C15 | C17 | N5 | 29.5° | 65.0° |
| C13 | C15 | C17 | C16 | 163.6° | 173.2° |
| C15 | C13 | C9 | H8 | 88.6° | 180.0° |
| C15 | C13 | C9 | H9 | 31.4° | 59.9° |
| C15 | C13 | C9 | H10 | 151.4° | 60.0° |
| C15 | C13 | C11 | H11 | 41.1° | 60.1° |
| C15 | C13 | C11 | H12 | 78.3° | 60.0° |
| C13 | C15 | H14 | H15 | 113.3° | 120.0° |
| C13 | C15 | C17 | H16 | 87.9° | 54.1° |
| C15 | C13 | O6 | H21 | 63.0° | 60.0° |
| C15 | C17 | N5 | C16 | 131.5° | 120.5° |
| C15 | C17 | N5 | H16 | 117.0° | 119.1° |
| C15 | C17 | C16 | H16 | 108.4° | 119.1° |
| C15 | C17 | N5 | C18 | 136.0° | 101.0° |
| C15 | C17 | C16 | O12 | 39.9° | 79.5° |
| C15 | C17 | C16 | N2 | 141.6° | 100.8° |
| C17 | C15 | H14 | H15 | 113.2° | 119.9° |
| C15 | C17 | N5 | H19 | 43.9° | 79.0° |
| N5 | C17 | C16 | H16 | 112.0° | 120.4° |
| C17 | N5 | C18 | H19 | 180.0° | 179.9° |
| N5 | C17 | C16 | O12 | 179.5° | 160.0° |
| N5 | C17 | C16 | N2 | 2.0° | 19.7° |
| C17 | N5 | C18 | O10 | 175.5° | 179.9° |
| C17 | N5 | C18 | C19 | 7.0° | 0.1° |
| N5 | C17 | C15 | H14 | 151.6° | 175.0° |
| N5 | C17 | C15 | H15 | 92.5° | 55.0° |
| C16 | C17 | N5 | C18 | 4.6° | 19.5° |
| C17 | C16 | O12 | N2 | 178.6° | 179.7° |
| C17 | C16 | N2 | C19 | 1.8° | 0.1° |
| C16 | C17 | C15 | H14 | 74.3° | 53.2° |
| C16 | C17 | C15 | H15 | 41.6° | 66.8° |
| C17 | C16 | N2 | H18 | 178.1° | 179.9° |
| C16 | C17 | N5 | H19 | 175.4° | 160.6° |
| N5 | C18 | O10 | C19 | 177.6° | 180.0° |
| N5 | C18 | C19 | N2 | 6.0° | 19.7° |
| N5 | C18 | C19 | C14 | 112.2° | 100.8° |
| C18 | N5 | C17 | H16 | 107.0° | 139.9° |
| N5 | C18 | C19 | H17 | 129.7° | 140.1° |
| O12 | C16 | N2 | C19 | 179.7° | 179.8° |
| O12 | C16 | C17 | H16 | 68.5° | 39.6° |
| O12 | C16 | N2 | H18 | 0.3° | 0.2° |
| C16 | N2 | C19 | C18 | 3.5° | 19.5° |
| C16 | N2 | C19 | H18 | 180.0° | 180.0° |
| C16 | N2 | C19 | C14 | 113.6° | 101.0° |
| N2 | C16 | C17 | H16 | 110.0° | 140.1° |
| C16 | N2 | C19 | H17 | 126.7° | 139.9° |
| O10 | C18 | C19 | N2 | 176.5° | 160.3° |
| O10 | C18 | C19 | C14 | 65.2° | 79.2° |
| O10 | C18 | C19 | H17 | 52.8° | 39.9° |
| O10 | C18 | N5 | H19 | 4.6° | 0.0° |
| C18 | C19 | N2 | C14 | 117.1° | 120.5° |
| C18 | C19 | N2 | H17 | 123.1° | 120.4° |
| C18 | C19 | C14 | C4 | 62.7° | 180.0° |
| C18 | C19 | C14 | H17 | 118.2° | 119.1° |
| C18 | C19 | C14 | C7 | 178.3° | 60.0° |
| C18 | C19 | C14 | H13 | 56.7° | 60.1° |
| C18 | C19 | N2 | H18 | 176.4° | 160.5° |
| C19 | C18 | N5 | H19 | 172.9° | 179.9° |
| O3 | C1 | C4 | H1 | 119.8° | 120.1° |
| O3 | C1 | C4 | H2 | 119.8° | 120.0° |
| O3 | C1 | C4 | C14 | 175.3° | 180.0° |
| O3 | C1 | H1 | H2 | 120.4° | 120.0° |
| O3 | C1 | C4 | H3 | 54.8° | 60.0° |
| O3 | C1 | C4 | H4 | 64.2° | 60.0° |
| N2 | C19 | C14 | C4 | 58.6° | 58.2° |
| N2 | C19 | C14 | H17 | 120.5° | 119.1° |
| N2 | C19 | C14 | C7 | 60.3° | 178.2° |
| N2 | C19 | C14 | H13 | 178.0° | 61.8° |
| C1 | C4 | C14 | H3 | 120.5° | 120.0° |
| C1 | C4 | C14 | H4 | 120.5° | 119.9° |
| C1 | C4 | C14 | C19 | 166.0° | 175.0° |
| C1 | C4 | C14 | C7 | 73.9° | 65.0° |
| C4 | C1 | H1 | H2 | 120.4° | 120.0° |
| C1 | C4 | H3 | H4 | 118.5° | 119.9° |
| C1 | C4 | C14 | H13 | 46.7° | 55.0° |
| C4 | C1 | O3 | H20 | 180.0° | 180.0° |
| C4 | C14 | C19 | C7 | 118.9° | 120.0° |
| C4 | C14 | C19 | H13 | 119.4° | 119.9° |
| C4 | C14 | C7 | H13 | 120.4° | 120.0° |
| C14 | C4 | C1 | H1 | 64.9° | 60.0° |
| C14 | C4 | C1 | H2 | 55.4° | 60.0° |
| C14 | C4 | H3 | H4 | 118.5° | 120.0° |
| C4 | C14 | C7 | H5 | 180.0° | 180.0° |
| C4 | C14 | C7 | H6 | 60.0° | 60.0° |
| C4 | C14 | C7 | H7 | 60.0° | 60.0° |
| C4 | C14 | C19 | H17 | 179.1° | 60.9° |
| C19 | C14 | C7 | H13 | 121.5° | 120.0° |
| C19 | C14 | C4 | H3 | 45.5° | 55.0° |
| C19 | C14 | C4 | H4 | 73.5° | 65.1° |
| C19 | C14 | C7 | H5 | 61.9° | 60.0° |
| C19 | C14 | C7 | H6 | 58.1° | 60.0° |
| C19 | C14 | C7 | H7 | 178.1° | 180.0° |
| C14 | C19 | N2 | H18 | 66.4° | 79.0° |
| C7 | C14 | C4 | H3 | 165.6° | 175.0° |
| C7 | C14 | C4 | H4 | 46.6° | 55.0° |
| C14 | C7 | H5 | H6 | 120.0° | 119.9° |
| C14 | C7 | H5 | H7 | 120.0° | 120.0° |
| C14 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C14 | C19 | H17 | 60.2° | 59.1° |
| H1 | C1 | C4 | H3 | 174.6° | 60.1° |
| H1 | C1 | C4 | H4 | 55.6° | 180.0° |
| H1 | C1 | O3 | H20 | 60.1° | 60.0° |
| H2 | C1 | C4 | H3 | 65.1° | 180.0° |
| H2 | C1 | C4 | H4 | 175.9° | 60.0° |
| H2 | C1 | O3 | H20 | 60.2° | 60.0° |
| H3 | C4 | C14 | H13 | 73.9° | 65.0° |
| H4 | C4 | C14 | H13 | 167.2° | 174.9° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
| H5 | C7 | C14 | H13 | 59.6° | 60.0° |
| H6 | C7 | C14 | H13 | 179.6° | 180.0° |
| H7 | C7 | C14 | H13 | 60.4° | 59.9° |
| H8 | C9 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | O8 | H22 | 59.7° | 60.0° |
| H12 | C11 | O8 | H22 | 59.7° | 60.0° |
| H13 | C14 | C19 | H17 | 61.5° | 179.1° |
| H14 | C15 | C17 | H16 | 34.2° | 65.9° |
| H15 | C15 | C17 | H16 | 150.1° | 174.1° |
| H16 | C17 | N5 | H19 | 73.0° | 40.1° |
| H17 | C19 | N2 | H18 | 53.3° | 40.1° |
