PRD_001084
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 | 1.46Å | |
C4 | N23 | sing | 1.35Å | 1.34Å | |
C4 | O26 | 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 | 1.50Å | |
C10 | C14 | sing | 1.55Å | 1.52Å | |
C10 | N23 | sing | 1.47Å | 1.46Å | |
C11 | N24 | sing | 1.35Å | 1.33Å | |
C11 | O27 | doub | 1.21Å | 1.23Å | |
C12 | C13 | sing | 1.51Å | 1.52Å | |
C12 | N24 | sing | 1.46Å | 1.46Å | |
C13 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
C13 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
C14 | C15 | sing | 1.55Å | 1.52Å | |
C15 | C16 | sing | 1.54Å | 1.52Å | |
C16 | N23 | sing | 1.47Å | 1.47Å | |
C17 | N25 | sing | 1.32Å | 1.34Å | Aromatic |
C18 | N25 | sing | 1.46Å | 1.47Å | |
C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | N25 | doub | 1.32Å | 1.34Å | Aromatic |
C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | CL28 | sing | 1.74Å | 1.78Å | |
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 | |
N22 | HN22 | sing | 1.01Å | 1.00Å | |
N22 | HN2A | sing | 1.01Å | 1.00Å | |
N24 | HN24 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C5 | 120.4° | 120.0° |
C2 | C1 | C9 | 119.9° | 120.0° |
C1 | C2 | C3 | 109.9° | 109.4° |
C1 | C2 | H2 | 109.3° | 109.5° |
C1 | C2 | H2A | 109.3° | 109.5° |
C5 | C1 | C9 | 119.7° | 120.0° |
C1 | C5 | C6 | 119.9° | 120.0° |
C1 | C5 | H5 | 120.1° | 120.0° |
C1 | C9 | C8 | 120.4° | 120.0° |
C1 | C9 | H9 | 119.8° | 120.0° |
C2 | C3 | C4 | 111.8° | 109.4° |
C2 | C3 | N22 | 109.5° | 109.5° |
C3 | C2 | H2 | 109.3° | 109.4° |
C3 | C2 | H2A | 109.3° | 109.5° |
C2 | C3 | H3 | 107.6° | 109.4° |
C4 | C3 | N22 | 108.5° | 109.5° |
C3 | C4 | N23 | 117.4° | 120.0° |
C3 | C4 | O26 | 120.2° | 120.0° |
C4 | C3 | H3 | 108.6° | 109.4° |
N22 | C3 | H3 | 110.9° | 109.5° |
C3 | N22 | HN22 | 109.5° | 111.0° |
C3 | N22 | HN2A | 109.5° | 111.0° |
N23 | C4 | O26 | 122.4° | 120.0° |
C4 | N23 | C10 | 119.5° | 125.7° |
C4 | N23 | C16 | 127.7° | 125.7° |
C5 | C6 | C7 | 120.3° | 120.0° |
C6 | C5 | H5 | 120.1° | 120.0° |
C5 | C6 | H6 | 119.8° | 120.0° |
C6 | C7 | C8 | 119.7° | 120.0° |
C7 | C6 | H6 | 119.8° | 120.0° |
C6 | C7 | H7 | 120.2° | 120.0° |
C7 | C8 | C9 | 120.0° | 120.0° |
C8 | C7 | H7 | 120.1° | 120.0° |
C7 | C8 | H8 | 120.0° | 120.0° |
C9 | C8 | H8 | 120.0° | 120.0° |
C8 | C9 | H9 | 119.8° | 119.9° |
C11 | C10 | C14 | 110.2° | 110.3° |
C11 | C10 | N23 | 109.4° | 110.4° |
C10 | C11 | N24 | 117.4° | 120.0° |
C10 | C11 | O27 | 119.7° | 120.0° |
C11 | C10 | H10 | 107.7° | 110.3° |
C14 | C10 | N23 | 105.1° | 104.9° |
C10 | C14 | C15 | 105.9° | 101.5° |
C14 | C10 | H10 | 111.8° | 110.4° |
C10 | C14 | H14 | 110.7° | 111.0° |
C10 | C14 | H14A | 110.6° | 111.0° |
C10 | N23 | C16 | 112.8° | 108.7° |
N23 | C10 | H10 | 112.6° | 110.5° |
N24 | C11 | O27 | 122.9° | 120.0° |
C11 | N24 | C12 | 123.7° | 120.0° |
C11 | N24 | HN24 | 118.1° | 120.0° |
C13 | C12 | N24 | 107.9° | 109.5° |
C12 | C13 | C17 | 121.1° | 120.4° |
C12 | C13 | C21 | 120.4° | 120.4° |
C13 | C12 | H12 | 110.0° | 109.5° |
C13 | C12 | H12A | 110.0° | 109.5° |
N24 | C12 | H12 | 110.0° | 109.5° |
N24 | C12 | H12A | 110.0° | 109.5° |
C12 | N24 | HN24 | 118.1° | 120.0° |
C17 | C13 | C21 | 118.4° | 119.2° |
C13 | C17 | N25 | 120.6° | 120.8° |
C13 | C17 | H17 | 119.7° | 119.6° |
C13 | C21 | C20 | 120.9° | 118.4° |
C13 | C21 | CL28 | 118.9° | 120.8° |
C14 | C15 | C16 | 106.1° | 103.0° |
C15 | C14 | H14 | 110.7° | 111.0° |
C15 | C14 | H14A | 110.7° | 111.0° |
C14 | C15 | H15 | 110.6° | 110.7° |
C14 | C15 | H15A | 110.6° | 110.8° |
C15 | C16 | N23 | 104.4° | 107.3° |
C16 | C15 | H15 | 110.6° | 110.7° |
C16 | C15 | H15A | 110.6° | 110.7° |
C15 | C16 | H16 | 111.2° | 109.9° |
C15 | C16 | H16A | 111.2° | 109.9° |
N23 | C16 | H16 | 111.2° | 109.9° |
N23 | C16 | H16A | 111.2° | 109.9° |
C17 | N25 | C18 | 119.4° | 119.1° |
C17 | N25 | C19 | 121.3° | 121.7° |
N25 | C17 | H17 | 119.7° | 119.6° |
C18 | N25 | C19 | 119.2° | 119.1° |
N25 | C18 | H18 | 109.5° | 109.5° |
N25 | C18 | H18A | 109.5° | 109.5° |
N25 | C18 | H18B | 109.5° | 109.5° |
C20 | C19 | N25 | 120.7° | 120.8° |
C19 | C20 | C21 | 118.0° | 119.2° |
C20 | C19 | H19 | 119.7° | 119.6° |
C19 | C20 | H20 | 121.0° | 120.4° |
N25 | C19 | H19 | 119.7° | 119.6° |
C20 | C21 | CL28 | 120.2° | 120.8° |
C21 | C20 | H20 | 121.0° | 120.4° |
H2 | C2 | H2A | 109.6° | 109.5° |
H12 | C12 | H12A | 109.0° | 109.4° |
H14 | C14 | H14A | 108.3° | 111.0° |
H15 | C15 | H15A | 108.3° | 110.7° |
H16 | C16 | H16A | 107.7° | 110.0° |
H18 | C18 | H18A | 109.4° | 109.4° |
H18 | C18 | H18B | 109.5° | 109.5° |
H18A | C18 | H18B | 109.5° | 109.5° |
HN22 | N22 | HN2A | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C5 | C9 | 179.2° | 179.6° |
C1 | C2 | C3 | H2 | 120.0° | 120.0° |
C1 | C2 | C3 | H2A | 120.0° | 120.0° |
C1 | C2 | C3 | C4 | 74.7° | 174.9° |
C1 | C2 | C3 | N22 | 165.0° | 65.0° |
C2 | C1 | C5 | C6 | 180.0° | 180.0° |
C2 | C1 | C9 | C8 | 179.9° | 179.8° |
C1 | C2 | H2 | H2A | 119.8° | 120.1° |
C1 | C2 | C3 | H3 | 44.4° | 55.1° |
C2 | C1 | C5 | H5 | 0.0° | 0.1° |
C2 | C1 | C9 | H9 | 0.1° | 0.1° |
C5 | C1 | C2 | C3 | 62.0° | 90.0° |
C1 | C5 | C6 | H5 | 180.0° | 179.9° |
C1 | C5 | C6 | C7 | 0.4° | 0.1° |
C5 | C1 | C9 | C8 | 0.9° | 0.5° |
C5 | C1 | C2 | H2 | 58.0° | 150.0° |
C5 | C1 | C2 | H2A | 177.9° | 29.9° |
C1 | C5 | C6 | H6 | 179.6° | 179.9° |
C5 | C1 | C9 | H9 | 179.1° | 179.8° |
C9 | C1 | C2 | C3 | 118.8° | 90.3° |
C9 | C1 | C5 | C6 | 0.8° | 0.3° |
C1 | C9 | C8 | C7 | 0.6° | 0.5° |
C1 | C9 | C8 | H9 | 180.0° | 179.7° |
C9 | C1 | C2 | H2 | 121.2° | 29.6° |
C9 | C1 | C2 | H2A | 1.2° | 149.7° |
C9 | C1 | C5 | H5 | 179.2° | 179.7° |
C1 | C9 | C8 | H8 | 179.4° | 179.7° |
C2 | C3 | C4 | N22 | 120.9° | 120.0° |
C2 | C3 | C4 | H3 | 118.5° | 119.9° |
C2 | C3 | N22 | H3 | 118.5° | 120.0° |
C2 | C3 | C4 | N23 | 109.9° | 80.0° |
C2 | C3 | C4 | O26 | 70.8° | 100.1° |
C3 | C2 | H2 | H2A | 119.8° | 120.0° |
C2 | C3 | N22 | HN22 | 180.0° | 64.0° |
C2 | C3 | N22 | HN2A | 60.0° | 59.9° |
C4 | C3 | N22 | H3 | 119.2° | 120.0° |
C3 | C4 | N23 | O26 | 179.3° | 180.0° |
C3 | C4 | N23 | C10 | 179.1° | 174.7° |
C3 | C4 | N23 | C16 | 0.0° | 5.4° |
C4 | C3 | C2 | H2 | 165.3° | 65.1° |
C4 | C3 | C2 | H2A | 45.3° | 55.0° |
C4 | C3 | N22 | HN22 | 57.7° | 176.1° |
C4 | C3 | N22 | HN2A | 177.7° | 60.1° |
N22 | C3 | C4 | N23 | 129.3° | 160.0° |
N22 | C3 | C4 | O26 | 50.0° | 20.0° |
N22 | C3 | C2 | H2 | 45.0° | 55.0° |
N22 | C3 | C2 | H2A | 75.0° | 175.0° |
C3 | N22 | HN22 | HN2A | 120.0° | 123.9° |
C4 | N23 | C10 | C11 | 57.9° | 37.0° |
C4 | N23 | C10 | C14 | 176.2° | 155.9° |
C4 | N23 | C10 | C16 | 179.2° | 180.0° |
C4 | N23 | C16 | C15 | 169.0° | 179.0° |
N23 | C4 | C3 | H3 | 8.6° | 39.9° |
C4 | N23 | C10 | H10 | 61.8° | 85.2° |
C4 | N23 | C16 | H16 | 71.0° | 59.6° |
C4 | N23 | C16 | H16A | 49.0° | 61.6° |
O26 | C4 | N23 | C10 | 0.2° | 5.3° |
O26 | C4 | N23 | C16 | 179.3° | 174.7° |
O26 | C4 | C3 | H3 | 170.7° | 140.0° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.1° | 0.0° |
C5 | C6 | C7 | H7 | 179.9° | 180.0° |
C6 | C7 | C8 | H7 | 180.0° | 179.9° |
C6 | C7 | C8 | C9 | 0.2° | 0.2° |
C7 | C6 | C5 | H5 | 179.6° | 180.0° |
C6 | C7 | C8 | H8 | 179.8° | 179.9° |
C7 | C8 | C9 | H8 | 180.0° | 179.8° |
C8 | C7 | C6 | H6 | 179.9° | 180.0° |
C7 | C8 | C9 | H9 | 179.4° | 179.8° |
C9 | C8 | C7 | H7 | 179.8° | 179.8° |
C11 | C10 | C14 | N23 | 117.8° | 118.9° |
C11 | C10 | C14 | H10 | 119.7° | 122.1° |
C11 | C10 | N23 | H10 | 119.7° | 122.2° |
C10 | C11 | N24 | O27 | 179.1° | 180.0° |
C10 | C11 | N24 | C12 | 179.3° | 180.0° |
C11 | C10 | C14 | C15 | 134.5° | 155.9° |
C11 | C10 | N23 | C16 | 121.3° | 143.0° |
C11 | C10 | C14 | H14 | 14.5° | 37.8° |
C11 | C10 | C14 | H14A | 105.5° | 86.1° |
C10 | C11 | N24 | HN24 | 0.7° | 0.0° |
C14 | C10 | N23 | H10 | 122.0° | 118.9° |
C14 | C10 | C11 | N24 | 111.4° | 90.5° |
C14 | C10 | C11 | O27 | 69.5° | 89.4° |
C10 | C14 | C15 | H14 | 120.0° | 118.0° |
C10 | C14 | C15 | H14A | 120.0° | 118.0° |
C10 | C14 | C15 | C16 | 24.1° | 35.5° |
C14 | C10 | N23 | C16 | 3.0° | 24.1° |
C10 | C14 | H14 | H14A | 121.4° | 123.9° |
C10 | C14 | C15 | H15 | 144.1° | 153.9° |
C10 | C14 | C15 | H15A | 95.9° | 82.9° |
N23 | C10 | C11 | N24 | 133.5° | 154.0° |
N23 | C10 | C11 | O27 | 45.6° | 26.0° |
N23 | C10 | C14 | C15 | 16.7° | 37.0° |
C10 | N23 | C16 | C15 | 11.9° | 1.1° |
N23 | C10 | C14 | H14 | 103.3° | 81.0° |
N23 | C10 | C14 | H14A | 136.7° | 155.0° |
C10 | N23 | C16 | H16 | 108.1° | 120.5° |
C10 | N23 | C16 | H16A | 131.9° | 118.4° |
C11 | N24 | C12 | C13 | 82.1° | 180.0° |
C11 | N24 | C12 | HN24 | 180.0° | 180.0° |
N24 | C11 | C10 | H10 | 10.8° | 31.6° |
C11 | N24 | C12 | H12 | 37.9° | 60.0° |
C11 | N24 | C12 | H12A | 157.9° | 59.9° |
O27 | C11 | N24 | C12 | 0.2° | 0.0° |
O27 | C11 | C10 | H10 | 168.3° | 148.4° |
O27 | C11 | N24 | HN24 | 179.8° | 180.0° |
C13 | C12 | N24 | H12 | 120.0° | 120.0° |
C13 | C12 | N24 | H12A | 120.0° | 120.1° |
C12 | C13 | C17 | C21 | 179.8° | 179.7° |
C12 | C13 | C17 | N25 | 179.8° | 180.0° |
C12 | C13 | C21 | C20 | 179.5° | 180.0° |
C12 | C13 | C21 | CL28 | 0.7° | 0.0° |
C13 | C12 | H12 | H12A | 120.6° | 120.0° |
C12 | C13 | C17 | H17 | 0.2° | 0.0° |
C13 | C12 | N24 | HN24 | 97.9° | 0.0° |
N24 | C12 | C13 | C17 | 83.8° | 105.0° |
N24 | C12 | C13 | C21 | 96.4° | 75.3° |
N24 | C12 | H12 | H12A | 120.6° | 119.9° |
C13 | C17 | N25 | H17 | 180.0° | 180.0° |
C13 | C17 | N25 | C18 | 180.0° | 180.0° |
C13 | C17 | N25 | C19 | 0.2° | 0.0° |
C17 | C13 | C21 | C20 | 0.7° | 0.3° |
C17 | C13 | C21 | CL28 | 179.5° | 179.7° |
C17 | C13 | C12 | H12 | 36.2° | 135.0° |
C17 | C13 | C12 | H12A | 156.2° | 15.0° |
C21 | C13 | C17 | N25 | 0.4° | 0.3° |
C13 | C21 | C20 | C19 | 0.9° | 0.1° |
C13 | C21 | C20 | CL28 | 178.8° | 180.0° |
C21 | C13 | C12 | H12 | 143.6° | 44.7° |
C21 | C13 | C12 | H12A | 23.6° | 164.7° |
C21 | C13 | C17 | H17 | 179.6° | 179.7° |
C13 | C21 | C20 | H20 | 179.2° | 179.7° |
C14 | C15 | C16 | H15 | 120.0° | 118.4° |
C14 | C15 | C16 | H15A | 120.0° | 118.4° |
C14 | C15 | C16 | N23 | 21.9° | 22.2° |
C15 | C14 | C10 | H10 | 105.8° | 82.0° |
C15 | C14 | H14 | H14A | 121.5° | 123.9° |
C14 | C15 | H15 | H15A | 121.4° | 123.3° |
C14 | C15 | C16 | H16 | 98.1° | 97.2° |
C14 | C15 | C16 | H16A | 141.9° | 141.6° |
C15 | C16 | N23 | H16 | 120.0° | 119.4° |
C15 | C16 | N23 | H16A | 120.0° | 119.4° |
C16 | C15 | C14 | H14 | 95.9° | 82.5° |
C16 | C15 | C14 | H14A | 144.1° | 153.5° |
C16 | C15 | H15 | H15A | 121.4° | 123.2° |
C15 | C16 | H16 | H16A | 122.1° | 121.1° |
C16 | N23 | C10 | H10 | 119.0° | 94.8° |
N23 | C16 | C15 | H15 | 141.9° | 140.6° |
N23 | C16 | C15 | H15A | 98.1° | 96.2° |
N23 | C16 | H16 | H16A | 122.1° | 121.1° |
C17 | N25 | C18 | C19 | 179.8° | 180.0° |
C17 | N25 | C19 | C20 | 0.3° | 0.3° |
C17 | N25 | C18 | H18 | 180.0° | 90.0° |
C17 | N25 | C18 | H18A | 60.0° | 150.0° |
C17 | N25 | C18 | H18B | 60.0° | 30.0° |
C17 | N25 | C19 | H19 | 179.7° | 180.0° |
C18 | N25 | C19 | C20 | 179.8° | 179.7° |
C18 | N25 | C17 | H17 | 0.0° | 0.0° |
N25 | C18 | H18 | H18A | 120.0° | 120.0° |
N25 | C18 | H18 | H18B | 120.0° | 120.0° |
N25 | C18 | H18A | H18B | 120.0° | 120.0° |
C18 | N25 | C19 | H19 | 0.2° | 0.0° |
C20 | C19 | N25 | H19 | 180.0° | 179.7° |
C19 | C20 | C21 | H20 | 180.0° | 179.8° |
C19 | C20 | C21 | CL28 | 179.6° | 180.0° |
N25 | C19 | C20 | C21 | 0.6° | 0.2° |
C19 | N25 | C17 | H17 | 179.8° | 180.0° |
C19 | N25 | C18 | H18 | 0.1° | 90.0° |
C19 | N25 | C18 | H18A | 119.8° | 30.0° |
C19 | N25 | C18 | H18B | 120.2° | 150.0° |
N25 | C19 | C20 | H20 | 179.4° | 180.0° |
C21 | C20 | C19 | H19 | 179.3° | 180.0° |
CL28 | C21 | C20 | H20 | 0.4° | 0.2° |
H2 | C2 | C3 | H3 | 75.6° | 175.0° |
H2A | C2 | C3 | H3 | 164.4° | 64.9° |
H3 | C3 | N22 | HN22 | 61.5° | 56.1° |
H3 | C3 | N22 | HN2A | 58.5° | 180.0° |
H5 | C5 | C6 | H6 | 0.4° | 0.0° |
H6 | C6 | C7 | H7 | 0.1° | 0.1° |
H7 | C7 | C8 | H8 | 0.2° | 0.0° |
H8 | C8 | C9 | H9 | 0.6° | 0.0° |
H10 | C10 | C14 | H14 | 134.2° | 160.0° |
H10 | C10 | C14 | H14A | 14.2° | 36.1° |
H12 | C12 | N24 | HN24 | 142.1° | 120.1° |
H12A | C12 | N24 | HN24 | 22.1° | 120.0° |
H14 | C14 | C15 | H15 | 24.1° | 35.8° |
H14 | C14 | C15 | H15A | 144.1° | 159.1° |
H14A | C14 | C15 | H15 | 95.9° | 88.1° |
H14A | C14 | C15 | H15A | 24.1° | 35.2° |
H15 | C15 | C16 | H16 | 21.9° | 21.2° |
H15 | C15 | C16 | H16A | 98.1° | 100.0° |
H15A | C15 | C16 | H16 | 141.9° | 144.4° |
H15A | C15 | C16 | H16A | 21.9° | 23.2° |
H18 | C18 | H18A | H18B | 120.0° | 120.0° |
H19 | C19 | C20 | H20 | 0.7° | 0.3° |