PRD_002200
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.48Å | 1.52Å | |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | C8 | sing | 1.47Å | 1.50Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.51Å | 1.56Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | O2 | doub | 1.21Å | 1.21Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | C14 | sing | 1.47Å | 1.49Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C15 | O4 | sing | 1.34Å | 1.23Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| O4 | H28 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 118.0° | 119.9° |
| O1 | C1 | N1 | 122.6° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.1° |
| C1 | C2 | C7 | 123.4° | 120.1° |
| C2 | C1 | N1 | 119.3° | 120.0° |
| C3 | C2 | C7 | 116.5° | 119.7° |
| C2 | C3 | C4 | 121.6° | 119.8° |
| C2 | C3 | H1 | 119.2° | 120.1° |
| C2 | C7 | C6 | 121.8° | 119.9° |
| C2 | C7 | H5 | 119.1° | 120.1° |
| C4 | C3 | H1 | 119.2° | 120.1° |
| C3 | C4 | C5 | 121.2° | 120.2° |
| C3 | C4 | H2 | 119.4° | 119.9° |
| C5 | C4 | H2 | 119.4° | 119.9° |
| C4 | C5 | C6 | 117.5° | 120.3° |
| C4 | C5 | H3 | 121.2° | 119.9° |
| C6 | C5 | H3 | 121.2° | 119.8° |
| C5 | C6 | C7 | 121.3° | 120.1° |
| C5 | C6 | H4 | 119.3° | 119.9° |
| C7 | C6 | H4 | 119.4° | 120.0° |
| C6 | C7 | H5 | 119.1° | 120.0° |
| C8 | N1 | H6 | 118.3° | 120.0° |
| N1 | C8 | C9 | 106.5° | 109.5° |
| N1 | C8 | C10 | 109.2° | 109.5° |
| N1 | C8 | H7 | 110.2° | 109.4° |
| C8 | N1 | C1 | 123.4° | 120.1° |
| H6 | N1 | C1 | 118.3° | 120.0° |
| C9 | C8 | C10 | 111.7° | 109.5° |
| C9 | C8 | H7 | 109.4° | 109.5° |
| C8 | C9 | O2 | 120.1° | 120.0° |
| C8 | C9 | N2 | 119.2° | 120.0° |
| C10 | C8 | H7 | 109.8° | 109.5° |
| C8 | C10 | C11 | 120.1° | 109.5° |
| C8 | C10 | H8 | 106.7° | 109.5° |
| C8 | C10 | H9 | 106.8° | 109.5° |
| O2 | C9 | N2 | 120.7° | 120.0° |
| C11 | C10 | H8 | 106.8° | 109.4° |
| C11 | C10 | H9 | 106.7° | 109.4° |
| C10 | C11 | C12 | 110.4° | 109.5° |
| C10 | C11 | C13 | 111.0° | 109.4° |
| C10 | C11 | H10 | 108.0° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| C12 | C11 | C13 | 111.5° | 109.5° |
| C12 | C11 | H10 | 107.9° | 109.4° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C13 | C11 | H10 | 107.9° | 109.5° |
| C11 | C13 | H14 | 109.5° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.5° |
| C11 | C13 | H16 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H11 | C12 | H13 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H14 | C13 | H16 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| C14 | N2 | H17 | 118.9° | 120.0° |
| N2 | C14 | C15 | 115.1° | 109.4° |
| N2 | C14 | C16 | 111.1° | 109.5° |
| N2 | C14 | H18 | 107.9° | 109.4° |
| C14 | N2 | C9 | 122.3° | 120.0° |
| H17 | N2 | C9 | 118.8° | 120.0° |
| C15 | C14 | C16 | 107.7° | 109.5° |
| C15 | C14 | H18 | 107.3° | 109.5° |
| C14 | C15 | O3 | 121.1° | 120.0° |
| C14 | C15 | O4 | 123.1° | 120.0° |
| C16 | C14 | H18 | 107.5° | 109.5° |
| C14 | C16 | C17 | 120.1° | 109.5° |
| C14 | C16 | H19 | 106.7° | 109.5° |
| C14 | C16 | H20 | 106.7° | 109.5° |
| O3 | C15 | O4 | 115.7° | 120.0° |
| C15 | O4 | H28 | 109.5° | 117.0° |
| C17 | C16 | H19 | 106.7° | 109.5° |
| C17 | C16 | H20 | 106.7° | 109.5° |
| C16 | C17 | C18 | 110.9° | 109.5° |
| C16 | C17 | C19 | 108.5° | 109.5° |
| C16 | C17 | H21 | 108.4° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| C18 | C17 | C19 | 112.3° | 109.5° |
| C18 | C17 | H21 | 108.3° | 109.5° |
| C17 | C18 | H22 | 109.5° | 109.5° |
| C17 | C18 | H23 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.4° |
| C19 | C17 | H21 | 108.4° | 109.4° |
| C17 | C19 | H25 | 109.5° | 109.4° |
| C17 | C19 | H26 | 109.4° | 109.5° |
| C17 | C19 | H27 | 109.5° | 109.4° |
| H22 | C18 | H23 | 109.4° | 109.5° |
| H22 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.4° | 109.5° |
| H25 | C19 | H27 | 109.5° | 109.5° |
| H26 | C19 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.2° | 179.7° |
| O1 | C1 | C2 | C3 | 120.3° | 0.0° |
| O1 | C1 | C2 | C7 | 55.3° | 179.7° |
| O1 | C1 | N1 | C8 | 4.9° | 0.0° |
| O1 | C1 | N1 | H6 | 175.1° | 179.9° |
| C1 | C2 | C3 | C7 | 175.9° | 179.6° |
| C1 | C2 | C3 | C4 | 178.9° | 180.0° |
| C1 | C2 | C3 | H1 | 1.0° | 0.1° |
| C1 | C2 | C7 | C6 | 179.1° | 179.8° |
| C1 | C2 | C7 | H5 | 0.9° | 0.1° |
| C2 | C1 | N1 | C8 | 174.3° | 179.7° |
| C2 | C1 | N1 | H6 | 5.8° | 0.2° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.7° | 0.1° |
| C2 | C3 | C4 | H2 | 178.4° | 180.0° |
| C3 | C2 | C7 | C6 | 3.4° | 0.6° |
| C3 | C2 | C7 | H5 | 176.6° | 179.7° |
| C3 | C2 | C1 | N1 | 58.9° | 179.7° |
| C7 | C2 | C3 | C4 | 3.1° | 0.4° |
| C7 | C2 | C3 | H1 | 176.9° | 179.8° |
| C2 | C7 | C6 | C5 | 2.2° | 0.6° |
| C2 | C7 | C6 | H5 | 180.0° | 179.7° |
| C2 | C7 | C6 | H4 | 177.7° | 179.7° |
| C7 | C2 | C1 | N1 | 125.5° | 0.1° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| H1 | C3 | C4 | C5 | 178.3° | 180.0° |
| H1 | C3 | C4 | H2 | 1.7° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.3° |
| C4 | C5 | C6 | H4 | 179.3° | 180.0° |
| H2 | C4 | C5 | C6 | 179.7° | 180.0° |
| H2 | C4 | C5 | H3 | 0.3° | 0.1° |
| C5 | C6 | C7 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H5 | 177.8° | 179.7° |
| H3 | C5 | C6 | C7 | 179.4° | 179.8° |
| H3 | C5 | C6 | H4 | 0.6° | 0.1° |
| H4 | C6 | C7 | H5 | 2.3° | 0.0° |
| C8 | N1 | H6 | C1 | 180.0° | 179.9° |
| N1 | C8 | C9 | C10 | 119.1° | 120.0° |
| N1 | C8 | C9 | H7 | 119.1° | 119.9° |
| N1 | C8 | C10 | H7 | 120.9° | 119.9° |
| N1 | C8 | C9 | O2 | 32.9° | 0.1° |
| N1 | C8 | C10 | C11 | 165.8° | 65.0° |
| N1 | C8 | C10 | H8 | 44.3° | 55.0° |
| N1 | C8 | C10 | H9 | 72.8° | 175.1° |
| N1 | C8 | C9 | N2 | 145.7° | 180.0° |
| H6 | N1 | C8 | C9 | 98.1° | 25.0° |
| H6 | N1 | C8 | C10 | 22.7° | 95.1° |
| H6 | N1 | C8 | H7 | 143.3° | 145.0° |
| C9 | C8 | C10 | H7 | 121.6° | 120.0° |
| C8 | C9 | O2 | N2 | 178.6° | 179.9° |
| C9 | C8 | C10 | C11 | 76.7° | 175.0° |
| C9 | C8 | C10 | H8 | 161.8° | 65.0° |
| C9 | C8 | C10 | H9 | 44.8° | 55.0° |
| C8 | C9 | N2 | C14 | 174.5° | 180.0° |
| C8 | C9 | N2 | H17 | 5.5° | 0.1° |
| C9 | C8 | N1 | C1 | 81.9° | 155.0° |
| C10 | C8 | C9 | O2 | 86.2° | 120.0° |
| C8 | C10 | C11 | H8 | 121.5° | 120.0° |
| C8 | C10 | C11 | H9 | 121.5° | 120.0° |
| C8 | C10 | H8 | H9 | 115.2° | 120.1° |
| C8 | C10 | C11 | C12 | 68.0° | 175.0° |
| C8 | C10 | C11 | C13 | 167.8° | 65.0° |
| C8 | C10 | C11 | H10 | 49.7° | 55.0° |
| C10 | C8 | N1 | C1 | 157.3° | 85.0° |
| C10 | C8 | C9 | N2 | 95.1° | 60.0° |
| H7 | C8 | C9 | O2 | 152.0° | 120.0° |
| H7 | C8 | C10 | C11 | 44.9° | 55.0° |
| H7 | C8 | C10 | H8 | 76.6° | 175.0° |
| H7 | C8 | C10 | H9 | 166.3° | 65.0° |
| H7 | C8 | N1 | C1 | 36.6° | 35.0° |
| H7 | C8 | C9 | N2 | 26.7° | 60.0° |
| O2 | C9 | N2 | C14 | 4.2° | 0.0° |
| O2 | C9 | N2 | H17 | 175.8° | 180.0° |
| C11 | C10 | H8 | H9 | 115.2° | 119.9° |
| C10 | C11 | C12 | C13 | 123.9° | 120.0° |
| C10 | C11 | C12 | H10 | 117.8° | 120.0° |
| C10 | C11 | C13 | H10 | 118.1° | 120.0° |
| C10 | C11 | C12 | H11 | 180.0° | 60.0° |
| C10 | C11 | C12 | H12 | 60.0° | 180.0° |
| C10 | C11 | C12 | H13 | 60.0° | 60.0° |
| C10 | C11 | C13 | H14 | 180.0° | 60.1° |
| C10 | C11 | C13 | H15 | 60.0° | 60.0° |
| C10 | C11 | C13 | H16 | 60.0° | 180.0° |
| H8 | C10 | C11 | C12 | 53.5° | 55.0° |
| H8 | C10 | C11 | C13 | 70.7° | 175.0° |
| H8 | C10 | C11 | H10 | 171.2° | 65.0° |
| H9 | C10 | C11 | C12 | 170.5° | 65.0° |
| H9 | C10 | C11 | C13 | 46.4° | 55.0° |
| H9 | C10 | C11 | H10 | 71.7° | 175.0° |
| C12 | C11 | C13 | H10 | 118.4° | 120.0° |
| C11 | C12 | H11 | H12 | 120.0° | 120.0° |
| C11 | C12 | H11 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C12 | C11 | C13 | H14 | 56.5° | 59.9° |
| C12 | C11 | C13 | H15 | 63.5° | 180.0° |
| C12 | C11 | C13 | H16 | 176.5° | 60.0° |
| C13 | C11 | C12 | H11 | 56.1° | 60.0° |
| C13 | C11 | C12 | H12 | 176.2° | 60.0° |
| C13 | C11 | C12 | H13 | 63.8° | 180.0° |
| C11 | C13 | H14 | H15 | 120.0° | 120.1° |
| C11 | C13 | H14 | H16 | 120.0° | 119.9° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 62.3° | 180.0° |
| H10 | C11 | C12 | H12 | 57.8° | 60.0° |
| H10 | C11 | C12 | H13 | 177.8° | 60.0° |
| H10 | C11 | C13 | H14 | 61.9° | 179.9° |
| H10 | C11 | C13 | H15 | 178.2° | 60.0° |
| H10 | C11 | C13 | H16 | 58.1° | 60.0° |
| H11 | C12 | H12 | H13 | 120.0° | 119.9° |
| H14 | C13 | H15 | H16 | 119.9° | 120.0° |
| C14 | N2 | H17 | C9 | 180.0° | 180.0° |
| N2 | C14 | C15 | C16 | 124.5° | 120.0° |
| N2 | C14 | C15 | H18 | 120.1° | 119.9° |
| N2 | C14 | C16 | H18 | 117.8° | 120.0° |
| N2 | C14 | C15 | O3 | 162.6° | 0.0° |
| N2 | C14 | C15 | O4 | 18.3° | 180.0° |
| N2 | C14 | C16 | C17 | 54.0° | 65.0° |
| N2 | C14 | C16 | H19 | 67.5° | 55.0° |
| N2 | C14 | C16 | H20 | 175.5° | 175.0° |
| H17 | N2 | C14 | C15 | 57.0° | 95.0° |
| H17 | N2 | C14 | C16 | 65.7° | 25.0° |
| H17 | N2 | C14 | H18 | 176.7° | 145.0° |
| C15 | C14 | C16 | H18 | 115.3° | 120.0° |
| C14 | C15 | O3 | O4 | 179.2° | 180.0° |
| C15 | C14 | C16 | C17 | 179.1° | 175.0° |
| C15 | C14 | C16 | H19 | 59.4° | 65.0° |
| C15 | C14 | C16 | H20 | 57.6° | 55.0° |
| C14 | C15 | O4 | H28 | 179.2° | 180.0° |
| C15 | C14 | N2 | C9 | 123.0° | 85.0° |
| C16 | C14 | C15 | O3 | 73.0° | 120.0° |
| C16 | C14 | C15 | O4 | 106.2° | 60.0° |
| C14 | C16 | C17 | H19 | 121.5° | 120.0° |
| C14 | C16 | C17 | H20 | 121.5° | 120.0° |
| C14 | C16 | H19 | H20 | 115.2° | 120.0° |
| C14 | C16 | C17 | C18 | 176.0° | 175.0° |
| C14 | C16 | C17 | C19 | 60.3° | 65.0° |
| C14 | C16 | C17 | H21 | 57.2° | 55.0° |
| C16 | C14 | N2 | C9 | 114.3° | 155.0° |
| H18 | C14 | C15 | O3 | 42.5° | 119.9° |
| H18 | C14 | C15 | O4 | 138.4° | 60.0° |
| H18 | C14 | C16 | C17 | 63.8° | 55.0° |
| H18 | C14 | C16 | H19 | 174.7° | 175.0° |
| H18 | C14 | C16 | H20 | 57.7° | 65.0° |
| H18 | C14 | N2 | C9 | 3.3° | 34.9° |
| O3 | C15 | O4 | H28 | 0.0° | 0.0° |
| C17 | C16 | H19 | H20 | 115.2° | 120.0° |
| C16 | C17 | C18 | C19 | 121.6° | 120.0° |
| C16 | C17 | C18 | H21 | 118.8° | 120.0° |
| C16 | C17 | C19 | H21 | 117.5° | 120.0° |
| C16 | C17 | C18 | H22 | 180.0° | 60.0° |
| C16 | C17 | C18 | H23 | 60.0° | 180.0° |
| C16 | C17 | C18 | H24 | 60.0° | 60.0° |
| C16 | C17 | C19 | H25 | 180.0° | 60.0° |
| C16 | C17 | C19 | H26 | 60.0° | 180.0° |
| C16 | C17 | C19 | H27 | 60.0° | 60.0° |
| H19 | C16 | C17 | C18 | 54.5° | 55.0° |
| H19 | C16 | C17 | C19 | 178.2° | 175.0° |
| H19 | C16 | C17 | H21 | 64.3° | 65.0° |
| H20 | C16 | C17 | C18 | 62.6° | 65.0° |
| H20 | C16 | C17 | C19 | 61.2° | 55.0° |
| H20 | C16 | C17 | H21 | 178.7° | 175.0° |
| C18 | C17 | C19 | H21 | 119.6° | 120.0° |
| C17 | C18 | H22 | H23 | 120.0° | 120.0° |
| C17 | C18 | H22 | H24 | 120.0° | 119.9° |
| C17 | C18 | H23 | H24 | 120.0° | 120.0° |
| C18 | C17 | C19 | H25 | 57.1° | 180.0° |
| C18 | C17 | C19 | H26 | 62.9° | 60.0° |
| C18 | C17 | C19 | H27 | 177.1° | 60.0° |
| C19 | C17 | C18 | H22 | 58.4° | 60.0° |
| C19 | C17 | C18 | H23 | 178.4° | 60.0° |
| C19 | C17 | C18 | H24 | 61.6° | 180.0° |
| C17 | C19 | H25 | H26 | 120.0° | 120.0° |
| C17 | C19 | H25 | H27 | 120.0° | 120.0° |
| C17 | C19 | H26 | H27 | 120.0° | 120.0° |
| H21 | C17 | C18 | H22 | 61.2° | 180.0° |
| H21 | C17 | C18 | H23 | 58.7° | 60.0° |
| H21 | C17 | C18 | H24 | 178.7° | 60.0° |
| H21 | C17 | C19 | H25 | 62.6° | 60.0° |
| H21 | C17 | C19 | H26 | 177.5° | 60.0° |
| H21 | C17 | C19 | H27 | 57.5° | 180.0° |
| H22 | C18 | H23 | H24 | 120.0° | 120.0° |
| H25 | C19 | H26 | H27 | 120.0° | 120.1° |
