PRD_001079
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | N22 | sing | 1.47Å | 1.45Å | |
| C4 | N23 | sing | 1.35Å | 1.33Å | |
| C4 | O24 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | sing | 1.55Å | 1.52Å | |
| C10 | N23 | sing | 1.47Å | 1.47Å | |
| C11 | O25 | doub | 1.21Å | 1.23Å | |
| C11 | N26 | sing | 1.35Å | 1.33Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N26 | sing | 1.46Å | 1.47Å | |
| C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C16 | N23 | sing | 1.47Å | 1.47Å | |
| C17 | N27 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | N27 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N27 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| N22 | HN2A | sing | 1.01Å | 1.00Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 119.3° | 120.0° |
| C2 | C1 | C9 | 120.7° | 119.9° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C1 | C2 | H2A | 108.8° | 109.4° |
| C5 | C1 | C9 | 120.1° | 120.0° |
| C1 | C5 | C6 | 119.9° | 120.0° |
| C1 | C5 | H5 | 120.0° | 120.0° |
| C1 | C9 | C8 | 120.0° | 120.0° |
| C1 | C9 | H9 | 120.0° | 120.0° |
| C2 | C3 | C4 | 112.7° | 109.5° |
| C2 | C3 | N22 | 107.9° | 109.4° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C3 | C2 | H2A | 108.8° | 109.5° |
| C2 | C3 | H3 | 107.6° | 109.4° |
| C4 | C3 | N22 | 106.9° | 109.5° |
| C3 | C4 | N23 | 119.0° | 120.0° |
| C3 | C4 | O24 | 119.7° | 120.0° |
| C4 | C3 | H3 | 108.6° | 109.5° |
| N22 | C3 | H3 | 113.3° | 109.5° |
| C3 | N22 | HN22 | 109.5° | 111.0° |
| C3 | N22 | HN2A | 109.5° | 111.0° |
| N23 | C4 | O24 | 121.3° | 120.0° |
| C4 | N23 | C10 | 119.9° | 125.7° |
| C4 | N23 | C16 | 127.3° | 125.7° |
| C5 | C6 | C7 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C9 | C8 | H8 | 120.1° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C11 | C10 | C14 | 111.4° | 110.3° |
| C11 | C10 | N23 | 111.5° | 110.4° |
| C10 | C11 | O25 | 121.5° | 120.0° |
| C10 | C11 | N26 | 117.1° | 120.0° |
| C11 | C10 | H10 | 105.1° | 110.3° |
| C14 | C10 | N23 | 103.9° | 104.8° |
| C10 | C14 | C15 | 105.5° | 101.6° |
| C14 | C10 | H10 | 112.6° | 110.4° |
| C10 | C14 | H14 | 110.8° | 111.1° |
| C10 | C14 | H14A | 110.8° | 111.0° |
| C10 | N23 | C16 | 112.8° | 108.7° |
| N23 | C10 | H10 | 112.5° | 110.5° |
| O25 | C11 | N26 | 121.4° | 120.0° |
| C11 | N26 | C12 | 123.7° | 120.0° |
| C11 | N26 | HN26 | 118.1° | 120.0° |
| C13 | C12 | N26 | 110.9° | 109.5° |
| C12 | C13 | C17 | 122.2° | 120.4° |
| C12 | C13 | C21 | 119.2° | 120.4° |
| C13 | C12 | H12 | 109.0° | 109.5° |
| C13 | C12 | H12A | 109.0° | 109.5° |
| N26 | C12 | H12 | 109.0° | 109.5° |
| N26 | C12 | H12A | 109.0° | 109.5° |
| C12 | N26 | HN26 | 118.2° | 120.0° |
| C17 | C13 | C21 | 118.6° | 119.2° |
| C13 | C17 | N27 | 121.3° | 120.7° |
| C13 | C17 | H17 | 119.4° | 119.6° |
| C13 | C21 | C20 | 119.1° | 118.4° |
| C13 | C21 | H21 | 120.4° | 120.8° |
| C14 | C15 | C16 | 104.8° | 103.0° |
| C15 | C14 | H14 | 110.8° | 111.0° |
| C15 | C14 | H14A | 110.8° | 111.0° |
| C14 | C15 | H15 | 111.1° | 110.8° |
| C14 | C15 | H15A | 111.0° | 110.8° |
| C15 | C16 | N23 | 103.3° | 107.3° |
| C16 | C15 | H15 | 111.1° | 110.7° |
| C16 | C15 | H15A | 111.1° | 110.7° |
| C15 | C16 | H16 | 111.6° | 109.9° |
| C15 | C16 | H16A | 111.6° | 109.9° |
| N23 | C16 | H16 | 111.6° | 109.9° |
| N23 | C16 | H16A | 111.6° | 109.9° |
| C17 | N27 | C18 | 120.6° | 119.1° |
| C17 | N27 | C19 | 121.1° | 121.7° |
| N27 | C17 | H17 | 119.4° | 119.7° |
| C18 | N27 | C19 | 118.3° | 119.2° |
| N27 | C18 | H18 | 109.5° | 109.4° |
| N27 | C18 | H18A | 109.5° | 109.5° |
| N27 | C18 | H18B | 109.5° | 109.5° |
| C20 | C19 | N27 | 120.1° | 120.8° |
| C19 | C20 | C21 | 119.8° | 119.2° |
| C20 | C19 | H19 | 119.9° | 119.7° |
| C19 | C20 | H20 | 120.1° | 120.4° |
| N27 | C19 | H19 | 119.9° | 119.6° |
| C21 | C20 | H20 | 120.1° | 120.4° |
| C20 | C21 | H21 | 120.4° | 120.8° |
| H2 | C2 | H2A | 110.1° | 109.5° |
| H12 | C12 | H12A | 110.0° | 109.4° |
| H14 | C14 | H14A | 108.1° | 110.9° |
| H15 | C15 | H15A | 107.8° | 110.8° |
| H16 | C16 | H16A | 107.3° | 110.0° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| HN22 | N22 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | C9 | 179.8° | 179.7° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C1 | C2 | C3 | C4 | 70.1° | 175.0° |
| C1 | C2 | C3 | N22 | 172.1° | 65.1° |
| C2 | C1 | C5 | C6 | 179.2° | 180.0° |
| C2 | C1 | C9 | C8 | 179.6° | 179.8° |
| C1 | C2 | H2 | H2A | 119.2° | 119.9° |
| C1 | C2 | C3 | H3 | 49.5° | 55.0° |
| C2 | C1 | C5 | H5 | 0.8° | 0.0° |
| C2 | C1 | C9 | H9 | 0.4° | 0.1° |
| C5 | C1 | C2 | C3 | 123.1° | 90.0° |
| C1 | C5 | C6 | H5 | 180.0° | 180.0° |
| C1 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C1 | C9 | C8 | 0.2° | 0.5° |
| C5 | C1 | C2 | H2 | 116.9° | 150.0° |
| C5 | C1 | C2 | H2A | 3.1° | 30.0° |
| C1 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C1 | C9 | H9 | 179.8° | 179.8° |
| C9 | C1 | C2 | C3 | 56.7° | 90.3° |
| C9 | C1 | C5 | C6 | 0.6° | 0.3° |
| C1 | C9 | C8 | C7 | 0.3° | 0.5° |
| C1 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C1 | C2 | H2 | 63.3° | 29.7° |
| C9 | C1 | C2 | H2A | 176.7° | 149.7° |
| C9 | C1 | C5 | H5 | 179.4° | 179.7° |
| C1 | C9 | C8 | H8 | 179.7° | 179.7° |
| C2 | C3 | C4 | N22 | 118.4° | 120.0° |
| C2 | C3 | C4 | H3 | 119.0° | 120.0° |
| C2 | C3 | N22 | H3 | 119.0° | 120.0° |
| C2 | C3 | C4 | N23 | 114.3° | 80.0° |
| C2 | C3 | C4 | O24 | 66.4° | 100.0° |
| C3 | C2 | H2 | H2A | 119.2° | 120.1° |
| C2 | C3 | N22 | HN22 | 180.0° | 60.0° |
| C2 | C3 | N22 | HN2A | 60.0° | 176.1° |
| C4 | C3 | N22 | H3 | 119.6° | 120.1° |
| C3 | C4 | N23 | O24 | 179.3° | 180.0° |
| C3 | C4 | N23 | C10 | 178.9° | 174.7° |
| C3 | C4 | N23 | C16 | 0.5° | 5.3° |
| C4 | C3 | C2 | H2 | 169.9° | 65.0° |
| C4 | C3 | C2 | H2A | 49.9° | 55.0° |
| C4 | C3 | N22 | HN22 | 58.5° | 60.0° |
| C4 | C3 | N22 | HN2A | 178.5° | 64.0° |
| N22 | C3 | C4 | N23 | 127.3° | 160.1° |
| N22 | C3 | C4 | O24 | 52.1° | 20.0° |
| N22 | C3 | C2 | H2 | 52.1° | 55.0° |
| N22 | C3 | C2 | H2A | 67.9° | 175.0° |
| C3 | N22 | HN22 | HN2A | 120.0° | 123.9° |
| C4 | N23 | C10 | C11 | 56.6° | 37.0° |
| C4 | N23 | C10 | C14 | 176.6° | 155.8° |
| C4 | N23 | C10 | C16 | 179.5° | 180.0° |
| C4 | N23 | C16 | C15 | 164.4° | 178.9° |
| N23 | C4 | C3 | H3 | 4.7° | 40.0° |
| C4 | N23 | C10 | H10 | 61.3° | 85.2° |
| C4 | N23 | C16 | H16 | 75.6° | 59.5° |
| C4 | N23 | C16 | H16A | 44.4° | 61.6° |
| O24 | C4 | N23 | C10 | 0.4° | 5.4° |
| O24 | C4 | N23 | C16 | 179.8° | 174.7° |
| O24 | C4 | C3 | H3 | 174.6° | 140.1° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.2° |
| C7 | C6 | C5 | H5 | 179.5° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.8° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 179.8° |
| C9 | C8 | C7 | H7 | 179.6° | 179.8° |
| C11 | C10 | C14 | N23 | 120.1° | 118.8° |
| C11 | C10 | C14 | H10 | 117.8° | 122.2° |
| C11 | C10 | N23 | H10 | 117.8° | 122.3° |
| C10 | C11 | O25 | N26 | 178.5° | 179.9° |
| C10 | C11 | N26 | C12 | 179.4° | 180.0° |
| C11 | C10 | C14 | C15 | 141.0° | 155.9° |
| C11 | C10 | N23 | C16 | 122.9° | 143.0° |
| C11 | C10 | C14 | H14 | 21.0° | 37.8° |
| C11 | C10 | C14 | H14A | 99.0° | 86.1° |
| C10 | C11 | N26 | HN26 | 0.6° | 0.0° |
| C14 | C10 | N23 | H10 | 122.1° | 118.9° |
| C14 | C10 | C11 | O25 | 69.3° | 89.4° |
| C14 | C10 | C11 | N26 | 112.2° | 90.6° |
| C10 | C14 | C15 | H14 | 120.0° | 118.2° |
| C10 | C14 | C15 | H14A | 120.0° | 118.0° |
| C10 | C14 | C15 | C16 | 31.1° | 35.5° |
| C14 | C10 | N23 | C16 | 2.8° | 24.1° |
| C10 | C14 | H14 | H14A | 121.6° | 123.9° |
| C10 | C14 | C15 | H15 | 151.1° | 153.9° |
| C10 | C14 | C15 | H15A | 89.0° | 82.8° |
| N23 | C10 | C11 | O25 | 46.3° | 26.0° |
| N23 | C10 | C11 | N26 | 132.3° | 154.0° |
| N23 | C10 | C14 | C15 | 20.8° | 37.0° |
| C10 | N23 | C16 | C15 | 16.2° | 1.1° |
| N23 | C10 | C14 | H14 | 99.2° | 81.1° |
| N23 | C10 | C14 | H14A | 140.8° | 155.1° |
| C10 | N23 | C16 | H16 | 103.8° | 120.5° |
| C10 | N23 | C16 | H16A | 136.2° | 118.4° |
| O25 | C11 | N26 | C12 | 0.9° | 0.1° |
| O25 | C11 | C10 | H10 | 168.4° | 148.3° |
| O25 | C11 | N26 | HN26 | 179.1° | 180.0° |
| C11 | N26 | C12 | C13 | 87.0° | 180.0° |
| C11 | N26 | C12 | HN26 | 180.0° | 180.0° |
| N26 | C11 | C10 | H10 | 10.1° | 31.6° |
| C11 | N26 | C12 | H12 | 33.0° | 60.0° |
| C11 | N26 | C12 | H12A | 153.0° | 60.0° |
| C13 | C12 | N26 | H12 | 120.0° | 120.0° |
| C13 | C12 | N26 | H12A | 120.0° | 120.0° |
| C12 | C13 | C17 | C21 | 179.1° | 179.8° |
| C12 | C13 | C17 | N27 | 179.9° | 180.0° |
| C12 | C13 | C21 | C20 | 179.7° | 180.0° |
| C13 | C12 | H12 | H12A | 119.4° | 120.0° |
| C12 | C13 | C17 | H17 | 0.1° | 0.0° |
| C12 | C13 | C21 | H21 | 0.3° | 0.0° |
| C13 | C12 | N26 | HN26 | 93.0° | 0.0° |
| N26 | C12 | C13 | C17 | 101.9° | 90.0° |
| N26 | C12 | C13 | C21 | 77.2° | 90.2° |
| N26 | C12 | H12 | H12A | 119.4° | 120.0° |
| C13 | C17 | N27 | H17 | 180.0° | 180.0° |
| C13 | C17 | N27 | C18 | 179.8° | 180.0° |
| C13 | C17 | N27 | C19 | 0.4° | 0.0° |
| C17 | C13 | C21 | C20 | 1.1° | 0.2° |
| C17 | C13 | C12 | H12 | 138.1° | 150.0° |
| C17 | C13 | C12 | H12A | 18.1° | 30.0° |
| C17 | C13 | C21 | H21 | 178.9° | 179.7° |
| C21 | C13 | C17 | N27 | 0.8° | 0.2° |
| C13 | C21 | C20 | C19 | 1.1° | 0.0° |
| C13 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C13 | C12 | H12 | 42.8° | 29.8° |
| C21 | C13 | C12 | H12A | 162.8° | 149.7° |
| C21 | C13 | C17 | H17 | 179.2° | 179.7° |
| C13 | C21 | C20 | H20 | 178.9° | 179.7° |
| C14 | C15 | C16 | H15 | 120.0° | 118.4° |
| C14 | C15 | C16 | H15A | 120.0° | 118.4° |
| C14 | C15 | C16 | N23 | 28.5° | 22.2° |
| C15 | C14 | C10 | H10 | 101.2° | 82.0° |
| C15 | C14 | H14 | H14A | 121.6° | 123.8° |
| C14 | C15 | H15 | H15A | 121.9° | 123.3° |
| C14 | C15 | C16 | H16 | 91.5° | 97.2° |
| C14 | C15 | C16 | H16A | 148.5° | 141.6° |
| C15 | C16 | N23 | H16 | 120.0° | 119.4° |
| C15 | C16 | N23 | H16A | 120.0° | 119.5° |
| C16 | C15 | C14 | H14 | 88.9° | 82.7° |
| C16 | C15 | C14 | H14A | 151.1° | 153.5° |
| C16 | C15 | H15 | H15A | 121.9° | 123.1° |
| C15 | C16 | H16 | H16A | 122.5° | 121.2° |
| C16 | N23 | C10 | H10 | 119.3° | 94.8° |
| N23 | C16 | C15 | H15 | 148.5° | 140.6° |
| N23 | C16 | C15 | H15A | 91.5° | 96.2° |
| N23 | C16 | H16 | H16A | 122.5° | 121.1° |
| C17 | N27 | C18 | C19 | 179.4° | 180.0° |
| C17 | N27 | C19 | C20 | 0.4° | 0.2° |
| C17 | N27 | C18 | H18 | 180.0° | 90.0° |
| C17 | N27 | C18 | H18A | 60.0° | 150.0° |
| C17 | N27 | C18 | H18B | 60.0° | 30.0° |
| C17 | N27 | C19 | H19 | 179.6° | 180.0° |
| C18 | N27 | C19 | C20 | 179.7° | 179.8° |
| C18 | N27 | C17 | H17 | 0.2° | 0.0° |
| N27 | C18 | H18 | H18A | 120.0° | 120.0° |
| N27 | C18 | H18 | H18B | 120.0° | 120.0° |
| N27 | C18 | H18A | H18B | 120.0° | 120.0° |
| C18 | N27 | C19 | H19 | 0.3° | 0.0° |
| C20 | C19 | N27 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | H21 | 178.9° | 179.9° |
| N27 | C19 | C20 | C21 | 0.7° | 0.2° |
| C19 | N27 | C17 | H17 | 179.6° | 180.0° |
| C19 | N27 | C18 | H18 | 0.7° | 90.0° |
| C19 | N27 | C18 | H18A | 119.4° | 30.0° |
| C19 | N27 | C18 | H18B | 120.6° | 150.0° |
| N27 | C19 | C20 | H20 | 179.3° | 179.9° |
| C21 | C20 | C19 | H19 | 179.3° | 180.0° |
| H2 | C2 | C3 | H3 | 70.5° | 175.0° |
| H2A | C2 | C3 | H3 | 169.5° | 65.0° |
| H3 | C3 | N22 | HN22 | 61.0° | 179.9° |
| H3 | C3 | N22 | HN2A | 59.0° | 56.1° |
| H5 | C5 | C6 | H6 | 0.5° | 0.1° |
| H6 | C6 | C7 | H7 | 0.0° | 0.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H8 | C8 | C9 | H9 | 0.3° | 0.0° |
| H10 | C10 | C14 | H14 | 138.8° | 159.9° |
| H10 | C10 | C14 | H14A | 18.8° | 36.1° |
| H12 | C12 | N26 | HN26 | 147.0° | 120.0° |
| H12A | C12 | N26 | HN26 | 27.0° | 120.0° |
| H14 | C14 | C15 | H15 | 31.1° | 35.7° |
| H14 | C14 | C15 | H15A | 151.0° | 159.0° |
| H14A | C14 | C15 | H15 | 88.9° | 88.1° |
| H14A | C14 | C15 | H15A | 31.1° | 35.2° |
| H15 | C15 | C16 | H16 | 28.5° | 21.2° |
| H15 | C15 | C16 | H16A | 91.5° | 100.0° |
| H15A | C15 | C16 | H16 | 148.5° | 144.4° |
| H15A | C15 | C16 | H16A | 28.5° | 23.2° |
| H18 | C18 | H18A | H18B | 120.0° | 120.1° |
| H19 | C19 | C20 | H20 | 0.7° | 0.3° |
| H20 | C20 | C21 | H21 | 1.1° | 0.3° |
