PRD_002387
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.37Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C2 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.41Å | |
| C5 | O2 | doub | 1.22Å | 1.18Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.47Å | 1.44Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.19Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.58Å | |
| C20 | O4 | doub | 1.21Å | 20.98Å | |
| C20 | C19 | sing | 1.51Å | 1.45Å | |
| C19 | N2 | sing | 1.47Å | 1.42Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| N2 | H29 | sing | 0.97Å | 1.00Å | |
| C20 | H30 | sing | 1.08Å | 1.08Å | |
| C5 | N1 | sing | 1.35Å | 1.47Å | |
| C10 | N2 | sing | 1.35Å | 1.49Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 113.4° | 109.4° |
| C1 | O1 | C5 | 113.6° | 117.0° |
| O1 | C1 | H1 | 108.4° | 109.4° |
| O1 | C1 | H2 | 108.5° | 109.5° |
| C1 | C2 | C8 | 119.6° | 120.0° |
| C1 | C2 | C6 | 120.8° | 120.0° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H2 | 108.5° | 109.5° |
| C8 | C2 | C6 | 119.7° | 120.0° |
| C2 | C8 | C4 | 120.3° | 120.0° |
| C2 | C8 | H7 | 119.9° | 120.0° |
| C2 | C6 | C3 | 119.6° | 120.0° |
| C2 | C6 | H5 | 120.2° | 120.0° |
| C7 | C3 | C6 | 120.5° | 120.0° |
| C3 | C7 | C4 | 119.8° | 120.0° |
| C7 | C3 | H3 | 119.7° | 120.0° |
| C3 | C7 | H6 | 120.1° | 120.0° |
| C6 | C3 | H3 | 119.7° | 120.1° |
| C3 | C6 | H5 | 120.2° | 120.0° |
| C8 | C4 | C7 | 120.1° | 120.0° |
| C8 | C4 | H4 | 120.0° | 120.0° |
| C4 | C8 | H7 | 119.8° | 120.0° |
| C7 | C4 | H4 | 119.9° | 119.9° |
| C4 | C7 | H6 | 120.1° | 120.0° |
| O1 | C5 | O2 | 117.5° | 120.0° |
| O1 | C5 | N1 | 122.4° | 120.0° |
| O2 | C5 | N1 | 120.1° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| C9 | N1 | H8 | 119.8° | 120.0° |
| N1 | C9 | C10 | 108.3° | 109.4° |
| N1 | C9 | C11 | 109.1° | 109.5° |
| N1 | C9 | H9 | 110.3° | 109.4° |
| C9 | N1 | C5 | 120.3° | 120.0° |
| H8 | N1 | C5 | 119.9° | 120.0° |
| C10 | C9 | C11 | 110.9° | 109.5° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| C9 | C10 | O3 | 119.3° | 120.0° |
| C9 | C10 | N2 | 122.3° | 120.0° |
| C11 | C9 | H9 | 109.4° | 109.5° |
| C9 | C11 | C12 | 111.0° | 109.5° |
| C9 | C11 | H10 | 109.0° | 109.5° |
| C9 | C11 | H11 | 109.1° | 109.5° |
| O3 | C10 | N2 | 118.4° | 120.0° |
| C12 | C11 | H10 | 109.1° | 109.4° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| C11 | C12 | C13 | 109.3° | 109.5° |
| C11 | C12 | C14 | 109.6° | 109.5° |
| C11 | C12 | H12 | 110.1° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| C13 | C12 | C14 | 108.3° | 109.5° |
| C13 | C12 | H12 | 109.8° | 109.4° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H14 | 109.5° | 109.4° |
| C12 | C13 | H15 | 109.5° | 109.4° |
| C14 | C12 | H12 | 109.8° | 109.5° |
| C12 | C14 | H16 | 109.5° | 109.4° |
| C12 | C14 | H17 | 109.4° | 109.5° |
| C12 | C14 | H18 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H13 | C13 | H15 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.5° | 109.6° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| C15 | C16 | C17 | 111.9° | 109.5° |
| C16 | C15 | H19 | 109.5° | 109.5° |
| C16 | C15 | H20 | 109.5° | 109.5° |
| C16 | C15 | H21 | 109.5° | 109.5° |
| C15 | C16 | H22 | 108.9° | 109.5° |
| C15 | C16 | H23 | 108.9° | 109.5° |
| C16 | C17 | C18 | 105.7° | 109.5° |
| C17 | C16 | H22 | 108.8° | 109.4° |
| C17 | C16 | H23 | 108.8° | 109.4° |
| C16 | C17 | H24 | 110.4° | 109.5° |
| C16 | C17 | H25 | 110.4° | 109.5° |
| C17 | C18 | C19 | 117.3° | 109.5° |
| C18 | C17 | H24 | 110.5° | 109.5° |
| C18 | C17 | H25 | 110.4° | 109.5° |
| C17 | C18 | H26 | 107.4° | 109.4° |
| C17 | C18 | H27 | 107.5° | 109.5° |
| C18 | C19 | C20 | 103.6° | 109.5° |
| C18 | C19 | N2 | 107.1° | 109.5° |
| C19 | C18 | H26 | 107.5° | 109.4° |
| C19 | C18 | H27 | 107.5° | 109.5° |
| C18 | C19 | H28 | 107.7° | 109.5° |
| O4 | C20 | C19 | 112.1° | 120.0° |
| O4 | C20 | H30 | 124.0° | 120.0° |
| C20 | C19 | N2 | 118.6° | 109.4° |
| C20 | C19 | H28 | 109.4° | 109.5° |
| C19 | C20 | H30 | 123.9° | 120.0° |
| N2 | C19 | H28 | 109.8° | 109.4° |
| C19 | N2 | H29 | 120.3° | 120.0° |
| C19 | N2 | C10 | 119.4° | 120.0° |
| H19 | C15 | H20 | 109.4° | 109.5° |
| H19 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.4° |
| H22 | C16 | H23 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.4° |
| H26 | C18 | H27 | 109.5° | 109.5° |
| H29 | N2 | C10 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 120.5° | 120.0° |
| O1 | C1 | C2 | H2 | 120.6° | 120.0° |
| O1 | C1 | C2 | C8 | 104.9° | 90.0° |
| O1 | C1 | C2 | C6 | 75.8° | 89.7° |
| C1 | O1 | C5 | O2 | 93.9° | 0.0° |
| O1 | C1 | H1 | H2 | 118.2° | 120.0° |
| C1 | O1 | C5 | N1 | 87.1° | 180.0° |
| C1 | C2 | C8 | C6 | 179.2° | 179.8° |
| C1 | C2 | C6 | C3 | 179.5° | 180.0° |
| C1 | C2 | C8 | C4 | 179.4° | 180.0° |
| C2 | C1 | O1 | C5 | 75.1° | 180.0° |
| C2 | C1 | H1 | H2 | 118.2° | 120.0° |
| C1 | C2 | C6 | H5 | 0.5° | 0.0° |
| C1 | C2 | C8 | H7 | 0.6° | 0.1° |
| C8 | C2 | C6 | C3 | 0.3° | 0.3° |
| C2 | C8 | C4 | H7 | 180.0° | 180.0° |
| C2 | C8 | C4 | C7 | 0.1° | 0.1° |
| C8 | C2 | C1 | H1 | 15.6° | 150.0° |
| C8 | C2 | C1 | H2 | 134.5° | 30.0° |
| C2 | C8 | C4 | H4 | 179.9° | 179.9° |
| C8 | C2 | C6 | H5 | 179.7° | 179.8° |
| C2 | C6 | C3 | C7 | 0.3° | 0.1° |
| C2 | C6 | C3 | H5 | 180.0° | 179.9° |
| C6 | C2 | C8 | C4 | 0.1° | 0.3° |
| C6 | C2 | C1 | H1 | 163.6° | 30.2° |
| C6 | C2 | C1 | H2 | 44.8° | 150.3° |
| C2 | C6 | C3 | H3 | 179.7° | 179.7° |
| C6 | C2 | C8 | H7 | 179.8° | 179.7° |
| C7 | C3 | C6 | H3 | 180.0° | 179.8° |
| C3 | C7 | C4 | C8 | 0.1° | 0.2° |
| C3 | C7 | C4 | H6 | 179.9° | 179.8° |
| C3 | C7 | C4 | H4 | 179.9° | 179.7° |
| C7 | C3 | C6 | H5 | 179.7° | 180.0° |
| C6 | C3 | C7 | C4 | 0.0° | 0.2° |
| C6 | C3 | C7 | H6 | 179.9° | 180.0° |
| C8 | C4 | C7 | H4 | 180.0° | 179.9° |
| C8 | C4 | C7 | H6 | 179.9° | 180.0° |
| C4 | C7 | C3 | H3 | 179.9° | 180.0° |
| C7 | C4 | C8 | H7 | 179.9° | 179.9° |
| O1 | C5 | O2 | N1 | 179.0° | 180.0° |
| C5 | O1 | C1 | H1 | 45.5° | 60.0° |
| C5 | O1 | C1 | H2 | 164.3° | 60.0° |
| O1 | C5 | N1 | C9 | 177.5° | 175.0° |
| O1 | C5 | N1 | H8 | 2.5° | 5.1° |
| O2 | C5 | N1 | C9 | 1.5° | 5.0° |
| O2 | C5 | N1 | H8 | 178.5° | 175.0° |
| H3 | C3 | C6 | H5 | 0.3° | 0.2° |
| H3 | C3 | C7 | H6 | 0.1° | 0.2° |
| H4 | C4 | C7 | H6 | 0.1° | 0.1° |
| H4 | C4 | C8 | H7 | 0.0° | 0.0° |
| C9 | N1 | H8 | C5 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 119.7° | 120.0° |
| N1 | C9 | C10 | H9 | 120.0° | 119.9° |
| N1 | C9 | C11 | H9 | 120.7° | 120.0° |
| N1 | C9 | C10 | O3 | 40.6° | 13.5° |
| N1 | C9 | C11 | C12 | 70.5° | 173.9° |
| N1 | C9 | C11 | H10 | 49.7° | 54.0° |
| N1 | C9 | C11 | H11 | 169.2° | 66.0° |
| N1 | C9 | C10 | N2 | 138.5° | 166.5° |
| H8 | N1 | C9 | C10 | 129.4° | 28.6° |
| H8 | N1 | C9 | C11 | 8.7° | 91.4° |
| H8 | N1 | C9 | H9 | 111.4° | 148.5° |
| C10 | C9 | C11 | H9 | 120.1° | 120.0° |
| C9 | C10 | O3 | N2 | 179.1° | 180.0° |
| C10 | C9 | C11 | C12 | 170.3° | 66.1° |
| C10 | C9 | C11 | H10 | 69.5° | 173.9° |
| C10 | C9 | C11 | H11 | 50.0° | 53.9° |
| C9 | C10 | N2 | C19 | 179.6° | 175.0° |
| C9 | C10 | N2 | H29 | 0.4° | 5.0° |
| C10 | C9 | N1 | C5 | 50.6° | 151.5° |
| C11 | C9 | C10 | O3 | 79.1° | 106.5° |
| C9 | C11 | C12 | H10 | 120.2° | 120.0° |
| C9 | C11 | C12 | H11 | 120.2° | 120.1° |
| C9 | C11 | H10 | H11 | 119.3° | 120.0° |
| C9 | C11 | C12 | C13 | 158.7° | 66.3° |
| C9 | C11 | C12 | C14 | 82.8° | 173.7° |
| C9 | C11 | C12 | H12 | 38.0° | 53.7° |
| C11 | C9 | N1 | C5 | 171.3° | 88.5° |
| C11 | C9 | C10 | N2 | 101.9° | 73.5° |
| H9 | C9 | C10 | O3 | 160.6° | 133.4° |
| H9 | C9 | C11 | C12 | 50.2° | 53.9° |
| H9 | C9 | C11 | H10 | 170.4° | 66.0° |
| H9 | C9 | C11 | H11 | 70.0° | 174.0° |
| H9 | C9 | N1 | C5 | 68.5° | 31.5° |
| H9 | C9 | C10 | N2 | 18.5° | 46.6° |
| O3 | C10 | N2 | C19 | 1.4° | 5.0° |
| O3 | C10 | N2 | H29 | 178.7° | 175.0° |
| C12 | C11 | H10 | H11 | 119.3° | 120.0° |
| C11 | C12 | C13 | C14 | 119.3° | 120.0° |
| C11 | C12 | C13 | H12 | 120.9° | 120.0° |
| C11 | C12 | C14 | H12 | 121.0° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 64.2° |
| C11 | C12 | C13 | H14 | 60.0° | 175.8° |
| C11 | C12 | C13 | H15 | 60.0° | 55.7° |
| C11 | C12 | C14 | H16 | 180.0° | 60.0° |
| C11 | C12 | C14 | H17 | 60.0° | 180.0° |
| C11 | C12 | C14 | H18 | 60.0° | 60.0° |
| H10 | C11 | C12 | C13 | 38.5° | 53.7° |
| H10 | C11 | C12 | C14 | 157.0° | 66.3° |
| H10 | C11 | C12 | H12 | 82.2° | 173.6° |
| H11 | C11 | C12 | C13 | 81.1° | 173.6° |
| H11 | C11 | C12 | C14 | 37.4° | 53.6° |
| H11 | C11 | C12 | H12 | 158.2° | 66.4° |
| C13 | C12 | C14 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | H14 | 120.0° | 120.0° |
| C12 | C13 | H13 | H15 | 120.0° | 119.9° |
| C12 | C13 | H14 | H15 | 120.0° | 120.0° |
| C13 | C12 | C14 | H16 | 60.9° | 180.0° |
| C13 | C12 | C14 | H17 | 59.1° | 60.0° |
| C13 | C12 | C14 | H18 | 179.1° | 60.0° |
| C14 | C12 | C13 | H13 | 60.7° | 55.8° |
| C14 | C12 | C13 | H14 | 179.3° | 64.2° |
| C14 | C12 | C13 | H15 | 59.3° | 175.7° |
| C12 | C14 | H16 | H17 | 120.0° | 120.0° |
| C12 | C14 | H16 | H18 | 120.0° | 120.0° |
| C12 | C14 | H17 | H18 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 59.2° | 175.8° |
| H12 | C12 | C13 | H14 | 60.8° | 55.8° |
| H12 | C12 | C13 | H15 | 179.2° | 64.2° |
| H12 | C12 | C14 | H16 | 59.0° | 60.0° |
| H12 | C12 | C14 | H17 | 179.0° | 60.0° |
| H12 | C12 | C14 | H18 | 61.0° | 180.0° |
| H13 | C13 | H14 | H15 | 120.0° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.1° |
| C15 | C16 | C17 | H22 | 120.4° | 120.0° |
| C15 | C16 | C17 | H23 | 120.3° | 120.0° |
| C15 | C16 | C17 | C18 | 134.2° | 180.0° |
| C16 | C15 | H19 | H20 | 120.0° | 120.0° |
| C16 | C15 | H19 | H21 | 120.0° | 120.0° |
| C16 | C15 | H20 | H21 | 120.0° | 120.0° |
| C15 | C16 | H22 | H23 | 119.0° | 120.0° |
| C15 | C16 | C17 | H24 | 14.8° | 60.0° |
| C15 | C16 | C17 | H25 | 106.4° | 60.0° |
| C16 | C17 | C18 | H24 | 119.4° | 120.0° |
| C16 | C17 | C18 | H25 | 119.4° | 120.0° |
| C16 | C17 | C18 | C19 | 144.9° | 180.0° |
| C17 | C16 | C15 | H19 | 180.0° | 180.0° |
| C17 | C16 | C15 | H20 | 60.0° | 60.0° |
| C17 | C16 | C15 | H21 | 60.0° | 60.0° |
| C17 | C16 | H22 | H23 | 118.8° | 120.0° |
| C16 | C17 | H24 | H25 | 121.7° | 120.0° |
| C16 | C17 | C18 | H26 | 23.8° | 60.1° |
| C16 | C17 | C18 | H27 | 94.0° | 60.0° |
| C17 | C18 | C19 | H26 | 121.1° | 119.9° |
| C17 | C18 | C19 | H27 | 121.1° | 120.1° |
| C17 | C18 | C19 | C20 | 162.8° | 175.0° |
| C17 | C18 | C19 | N2 | 71.1° | 65.0° |
| C18 | C17 | C16 | H22 | 105.4° | 60.0° |
| C18 | C17 | C16 | H23 | 13.9° | 60.0° |
| C18 | C17 | H24 | H25 | 121.8° | 120.0° |
| C17 | C18 | H26 | H27 | 116.4° | 120.0° |
| C17 | C18 | C19 | H28 | 47.0° | 54.9° |
| C18 | C19 | C20 | O4 | 9.2° | 119.9° |
| C18 | C19 | C20 | N2 | 118.4° | 120.0° |
| C18 | C19 | C20 | H28 | 114.6° | 120.1° |
| C18 | C19 | N2 | H28 | 116.7° | 120.1° |
| C19 | C18 | C17 | H24 | 95.8° | 60.0° |
| C19 | C18 | C17 | H25 | 25.5° | 59.9° |
| C19 | C18 | H26 | H27 | 116.5° | 120.1° |
| C18 | C19 | N2 | H29 | 82.5° | 25.0° |
| C18 | C19 | C20 | H30 | 170.8° | 60.0° |
| C18 | C19 | N2 | C10 | 97.5° | 155.0° |
| O4 | C20 | C19 | H30 | 180.0° | 180.0° |
| O4 | C20 | C19 | N2 | 109.3° | 0.0° |
| O4 | C20 | C19 | H28 | 123.8° | 120.0° |
| C20 | C19 | N2 | H28 | 126.8° | 120.0° |
| C20 | C19 | C18 | H26 | 41.8° | 55.1° |
| C20 | C19 | C18 | H27 | 76.0° | 64.9° |
| C20 | C19 | N2 | H29 | 34.0° | 95.0° |
| C20 | C19 | N2 | C10 | 146.0° | 85.0° |
| N2 | C19 | C18 | H26 | 167.9° | 175.1° |
| N2 | C19 | C18 | H27 | 50.1° | 55.0° |
| C19 | N2 | H29 | C10 | 180.0° | 179.9° |
| N2 | C19 | C20 | H30 | 70.8° | 180.0° |
| H19 | C15 | H20 | H21 | 120.0° | 120.0° |
| H19 | C15 | C16 | H22 | 59.6° | 60.0° |
| H19 | C15 | C16 | H23 | 59.7° | 60.0° |
| H20 | C15 | C16 | H22 | 60.3° | 60.0° |
| H20 | C15 | C16 | H23 | 179.7° | 180.0° |
| H21 | C15 | C16 | H22 | 179.7° | 180.0° |
| H21 | C15 | C16 | H23 | 60.3° | 60.0° |
| H22 | C16 | C17 | H24 | 135.2° | 180.0° |
| H22 | C16 | C17 | H25 | 14.0° | 60.0° |
| H23 | C16 | C17 | H24 | 105.5° | 60.0° |
| H23 | C16 | C17 | H25 | 133.3° | 180.0° |
| H24 | C17 | C18 | H26 | 143.1° | 180.0° |
| H24 | C17 | C18 | H27 | 25.4° | 60.0° |
| H25 | C17 | C18 | H26 | 95.6° | 60.0° |
| H25 | C17 | C18 | H27 | 146.6° | 180.0° |
| H26 | C18 | C19 | H28 | 74.1° | 64.9° |
| H27 | C18 | C19 | H28 | 168.1° | 175.0° |
| H28 | C19 | N2 | H29 | 160.8° | 145.1° |
| H28 | C19 | C20 | H30 | 56.2° | 60.1° |
| H28 | C19 | N2 | C10 | 19.2° | 35.0° |
