19D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| O10 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | N5 | sing | 1.35Å | 1.33Å | |
| N5 | C5 | sing | 1.46Å | 1.46Å | |
| C9 | O9 | sing | 1.43Å | 1.43Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.62Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.55Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | O7 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.58Å | |
| C6 | O6 | sing | 1.45Å | 1.43Å | |
| C8 | O8 | sing | 1.43Å | 1.44Å | |
| F1 | C3 | sing | 1.40Å | 1.10Å | |
| O7 | C2 | sing | 1.44Å | 1.43Å | |
| C3 | C2 | sing | 1.54Å | 1.55Å | |
| O6 | C2 | sing | 1.44Å | 1.43Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | O1B | doub | 1.21Å | 1.24Å | |
| C1 | O1A | sing | 1.34Å | 1.27Å | |
| O1A | H1 | sing | 0.97Å | 0.95Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O8 | H10 | sing | 0.97Å | 0.95Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O9 | H13 | sing | 0.97Å | 0.95Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | O10 | 122.4° | 120.0° |
| C11 | C10 | N5 | 115.5° | 120.0° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.4° |
| C10 | C11 | H16 | 109.5° | 109.5° |
| O10 | C10 | N5 | 122.1° | 120.0° |
| C10 | N5 | C5 | 119.0° | 120.0° |
| C10 | N5 | H6 | 120.5° | 120.0° |
| N5 | C5 | C4 | 109.5° | 109.7° |
| N5 | C5 | C6 | 118.8° | 109.6° |
| N5 | C5 | H5 | 107.5° | 109.7° |
| C5 | N5 | H6 | 120.5° | 120.0° |
| O9 | C9 | C8 | 111.8° | 109.5° |
| O9 | C9 | H11 | 108.9° | 109.4° |
| O9 | C9 | H12 | 108.9° | 109.5° |
| C9 | O9 | H13 | 109.5° | 114.0° |
| C9 | C8 | C7 | 111.1° | 109.5° |
| C9 | C8 | O8 | 108.0° | 109.5° |
| C9 | C8 | H9 | 107.2° | 109.5° |
| C8 | C9 | H11 | 108.9° | 109.5° |
| C8 | C9 | H12 | 108.9° | 109.5° |
| C4 | C5 | C6 | 108.2° | 108.6° |
| C5 | C4 | O4 | 110.6° | 109.6° |
| C5 | C4 | C3 | 109.4° | 109.3° |
| C5 | C4 | H3 | 108.5° | 109.6° |
| C4 | C5 | H5 | 105.6° | 109.6° |
| C5 | C6 | C7 | 107.4° | 107.7° |
| C5 | C6 | O6 | 112.7° | 107.2° |
| C6 | C5 | H5 | 106.5° | 109.6° |
| C5 | C6 | H7 | 112.0° | 112.6° |
| O4 | C4 | C3 | 108.1° | 109.5° |
| O4 | C4 | H3 | 111.1° | 109.5° |
| C4 | O4 | H4 | 109.5° | 114.0° |
| C6 | C7 | C8 | 117.3° | 110.3° |
| C6 | C7 | O7 | 104.9° | 105.2° |
| C7 | C6 | O6 | 97.6° | 102.6° |
| C7 | C6 | H7 | 112.3° | 113.3° |
| C6 | C7 | H8 | 106.8° | 110.3° |
| C8 | C7 | O7 | 113.3° | 110.3° |
| C7 | C8 | O8 | 114.9° | 109.5° |
| C8 | C7 | H8 | 106.5° | 110.3° |
| C7 | C8 | H9 | 107.0° | 109.4° |
| C7 | O7 | C2 | 106.4° | 105.8° |
| O7 | C7 | H8 | 107.5° | 110.3° |
| C4 | C3 | F1 | 116.8° | 109.7° |
| C4 | C3 | C2 | 111.0° | 108.8° |
| C4 | C3 | H2 | 104.2° | 109.6° |
| C3 | C4 | H3 | 109.1° | 109.5° |
| C6 | O6 | C2 | 105.5° | 102.7° |
| O6 | C6 | H7 | 113.9° | 112.7° |
| O8 | C8 | H9 | 108.3° | 109.5° |
| C8 | O8 | H10 | 109.5° | 114.0° |
| F1 | C3 | C2 | 109.0° | 109.6° |
| F1 | C3 | H2 | 110.5° | 109.5° |
| O7 | C2 | C3 | 110.2° | 108.2° |
| O7 | C2 | O6 | 104.4° | 106.7° |
| O7 | C2 | C1 | 105.7° | 111.4° |
| C3 | C2 | O6 | 108.1° | 107.6° |
| C3 | C2 | C1 | 115.2° | 111.3° |
| C2 | C3 | H2 | 104.5° | 109.6° |
| O6 | C2 | C1 | 112.7° | 111.4° |
| C2 | C1 | O1B | 119.9° | 120.0° |
| C2 | C1 | O1A | 116.3° | 120.0° |
| O1B | C1 | O1A | 123.8° | 120.0° |
| C1 | O1A | H1 | 109.5° | 117.0° |
| H11 | C9 | H12 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | O10 | N5 | 179.6° | 180.0° |
| C11 | C10 | N5 | C5 | 179.7° | 179.9° |
| C11 | C10 | N5 | H6 | 0.4° | 0.1° |
| C10 | C11 | H14 | H15 | 120.0° | 120.0° |
| C10 | C11 | H14 | H16 | 120.0° | 120.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| O10 | C10 | N5 | C5 | 0.0° | 0.0° |
| O10 | C10 | N5 | H6 | 180.0° | 179.9° |
| O10 | C10 | C11 | H14 | 0.0° | 180.0° |
| O10 | C10 | C11 | H15 | 120.0° | 60.0° |
| O10 | C10 | C11 | H16 | 120.0° | 59.9° |
| C10 | N5 | C5 | H6 | 180.0° | 179.9° |
| C10 | N5 | C5 | C4 | 147.7° | 84.9° |
| C10 | N5 | C5 | C6 | 87.3° | 155.9° |
| C10 | N5 | C5 | H5 | 33.5° | 35.5° |
| N5 | C10 | C11 | H14 | 179.6° | 0.0° |
| N5 | C10 | C11 | H15 | 59.6° | 120.0° |
| N5 | C10 | C11 | H16 | 60.3° | 120.0° |
| N5 | C5 | C4 | C6 | 130.9° | 119.7° |
| N5 | C5 | C4 | H5 | 115.4° | 120.5° |
| N5 | C5 | C6 | H5 | 121.3° | 120.5° |
| N5 | C5 | C4 | O4 | 60.7° | 172.3° |
| N5 | C5 | C6 | C7 | 130.0° | 164.8° |
| N5 | C5 | C4 | C3 | 179.7° | 67.7° |
| N5 | C5 | C6 | O6 | 123.7° | 55.0° |
| N5 | C5 | C4 | H3 | 61.4° | 52.2° |
| N5 | C5 | C6 | H7 | 6.2° | 69.5° |
| O9 | C9 | C8 | H11 | 120.4° | 120.0° |
| O9 | C9 | C8 | H12 | 120.3° | 120.0° |
| O9 | C9 | C8 | C7 | 77.6° | 175.0° |
| O9 | C9 | C8 | O8 | 49.2° | 65.0° |
| O9 | C9 | C8 | H9 | 165.7° | 55.0° |
| O9 | C9 | H11 | H12 | 119.0° | 120.0° |
| C9 | C8 | C7 | C6 | 65.1° | 180.0° |
| C9 | C8 | C7 | O8 | 123.0° | 120.0° |
| C9 | C8 | C7 | H9 | 116.7° | 120.0° |
| C9 | C8 | C7 | O7 | 172.4° | 64.2° |
| C9 | C8 | O8 | H9 | 115.8° | 120.0° |
| C9 | C8 | C7 | H8 | 54.3° | 57.9° |
| C9 | C8 | O8 | H10 | 180.0° | 60.0° |
| C8 | C9 | H11 | H12 | 119.0° | 120.0° |
| C8 | C9 | O9 | H13 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 113.1° | 119.7° |
| C5 | C4 | O4 | C3 | 119.7° | 119.8° |
| C5 | C4 | O4 | H3 | 120.6° | 120.2° |
| C4 | C5 | C6 | C7 | 104.4° | 45.0° |
| C5 | C4 | C3 | H3 | 118.5° | 120.0° |
| C4 | C5 | C6 | O6 | 1.9° | 64.8° |
| C5 | C4 | C3 | F1 | 86.1° | 171.4° |
| C5 | C4 | C3 | C2 | 39.7° | 51.5° |
| C5 | C4 | C3 | H2 | 151.7° | 68.3° |
| C5 | C4 | O4 | H4 | 180.0° | 179.8° |
| C4 | C5 | N5 | H6 | 32.3° | 95.0° |
| C4 | C5 | C6 | H7 | 131.8° | 170.7° |
| C6 | C5 | C4 | O4 | 168.3° | 67.9° |
| C5 | C6 | C7 | O6 | 116.7° | 112.9° |
| C5 | C6 | C7 | H7 | 123.6° | 125.3° |
| C5 | C6 | C7 | C8 | 152.0° | 151.1° |
| C5 | C6 | C7 | O7 | 81.2° | 90.0° |
| C6 | C5 | C4 | C3 | 49.3° | 52.0° |
| C5 | C6 | O6 | H7 | 129.0° | 124.5° |
| C5 | C6 | O6 | C2 | 66.7° | 75.1° |
| C6 | C5 | C4 | H3 | 69.5° | 172.0° |
| C6 | C5 | N5 | H6 | 92.7° | 24.2° |
| C5 | C6 | C7 | H8 | 32.7° | 28.9° |
| O4 | C4 | C3 | H3 | 121.0° | 120.0° |
| O4 | C4 | C3 | F1 | 34.4° | 51.5° |
| O4 | C4 | C3 | C2 | 160.2° | 68.5° |
| O4 | C4 | C3 | H2 | 87.9° | 171.7° |
| O4 | C4 | C5 | H5 | 54.6° | 51.8° |
| C6 | C7 | C8 | O7 | 122.5° | 115.7° |
| C6 | C7 | C8 | H8 | 119.5° | 122.1° |
| C6 | C7 | O7 | H8 | 113.4° | 119.0° |
| C7 | C6 | O6 | H7 | 118.5° | 122.2° |
| C6 | C7 | C8 | O8 | 57.8° | 60.0° |
| C6 | C7 | O7 | C2 | 13.1° | 1.6° |
| C7 | C6 | O6 | C2 | 45.8° | 38.2° |
| C7 | C6 | C5 | H5 | 8.7° | 74.7° |
| C6 | C7 | C8 | H9 | 178.1° | 60.0° |
| C8 | C7 | O7 | H8 | 117.4° | 122.1° |
| C8 | C7 | C6 | O6 | 91.3° | 96.1° |
| C7 | C8 | O8 | H9 | 119.6° | 120.0° |
| C8 | C7 | O7 | C2 | 116.1° | 120.6° |
| C8 | C7 | C6 | H7 | 28.4° | 25.8° |
| C7 | C8 | O8 | H10 | 55.4° | 60.0° |
| C7 | C8 | C9 | H11 | 42.7° | 55.0° |
| C7 | C8 | C9 | H12 | 162.0° | 65.0° |
| O7 | C7 | C6 | O6 | 35.5° | 22.8° |
| O7 | C7 | C8 | O8 | 64.6° | 175.7° |
| C7 | O7 | C2 | C3 | 100.9° | 89.3° |
| C7 | O7 | C2 | O6 | 15.0° | 26.2° |
| C7 | O7 | C2 | C1 | 134.0° | 148.0° |
| O7 | C7 | C6 | H7 | 155.2° | 144.7° |
| O7 | C7 | C8 | H9 | 55.6° | 55.7° |
| C4 | C3 | F1 | C2 | 126.8° | 119.4° |
| C4 | C3 | F1 | H2 | 118.9° | 120.3° |
| C4 | C3 | C2 | O7 | 92.9° | 51.0° |
| C4 | C3 | C2 | H2 | 111.8° | 119.8° |
| C4 | C3 | C2 | O6 | 20.7° | 63.9° |
| C4 | C3 | C2 | C1 | 147.7° | 173.7° |
| C3 | C4 | O4 | H4 | 60.2° | 60.0° |
| C3 | C4 | C5 | H5 | 64.3° | 171.7° |
| C6 | O6 | C2 | O7 | 40.0° | 41.3° |
| C6 | O6 | C2 | C3 | 77.3° | 74.7° |
| C6 | O6 | C2 | C1 | 154.2° | 163.0° |
| O6 | C6 | C5 | H5 | 115.0° | 175.5° |
| O6 | C6 | C7 | H8 | 149.4° | 141.8° |
| O8 | C8 | C7 | H8 | 177.3° | 62.2° |
| O8 | C8 | C9 | H11 | 169.6° | 175.0° |
| O8 | C8 | C9 | H12 | 71.1° | 55.1° |
| F1 | C3 | C2 | O7 | 37.1° | 69.0° |
| F1 | C3 | C2 | H2 | 118.2° | 120.2° |
| F1 | C3 | C2 | O6 | 150.7° | 176.1° |
| F1 | C3 | C2 | C1 | 82.3° | 53.8° |
| F1 | C3 | C4 | H3 | 155.3° | 68.6° |
| O7 | C2 | C3 | O6 | 113.5° | 114.9° |
| O7 | C2 | C3 | C1 | 119.4° | 122.7° |
| O7 | C2 | O6 | C1 | 114.2° | 121.8° |
| O7 | C2 | C1 | O1B | 89.8° | 4.1° |
| O7 | C2 | C1 | O1A | 89.7° | 175.6° |
| O7 | C2 | C3 | H2 | 155.3° | 170.8° |
| C2 | O7 | C7 | H8 | 126.5° | 117.3° |
| C3 | C2 | O6 | C1 | 128.5° | 122.3° |
| C3 | C2 | C1 | O1B | 32.0° | 125.0° |
| C3 | C2 | C1 | O1A | 148.5° | 54.7° |
| C2 | C3 | C4 | H3 | 78.9° | 171.5° |
| O6 | C2 | C1 | O1B | 156.7° | 114.9° |
| O6 | C2 | C1 | O1A | 23.8° | 65.4° |
| O6 | C2 | C3 | H2 | 91.1° | 55.9° |
| C2 | O6 | C6 | H7 | 164.3° | 160.4° |
| C2 | C1 | O1B | O1A | 179.5° | 179.7° |
| C2 | C1 | O1A | H1 | 179.5° | 179.8° |
| C1 | C2 | C3 | H2 | 35.9° | 66.5° |
| O1B | C1 | O1A | H1 | 0.0° | 0.1° |
| H2 | C3 | C4 | H3 | 33.1° | 51.7° |
| H3 | C4 | O4 | H4 | 59.4° | 60.0° |
| H3 | C4 | C5 | H5 | 176.8° | 68.3° |
| H5 | C5 | N5 | H6 | 146.5° | 144.6° |
| H5 | C5 | C6 | H7 | 115.1° | 51.0° |
| H7 | C6 | C7 | H8 | 90.9° | 96.4° |
| H8 | C7 | C8 | H9 | 62.4° | 177.8° |
| H9 | C8 | O8 | H10 | 64.2° | 180.0° |
| H9 | C8 | C9 | H11 | 73.9° | 65.0° |
| H9 | C8 | C9 | H12 | 45.4° | 175.1° |
| H11 | C9 | O9 | H13 | 59.7° | 60.0° |
| H12 | C9 | O9 | H13 | 59.7° | 59.9° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
