PRD_000696
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | C5 | sing | 1.51Å | 1.52Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C2 | C4 | sing | 1.53Å | 1.53Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C4 | H8 | sing | 1.09Å | 1.10Å | |
C4 | H9 | sing | 1.09Å | 1.10Å | |
C5 | O1 | doub | 1.21Å | 1.22Å | |
N1 | C6 | sing | 1.46Å | 1.46Å | |
N1 | H10 | sing | 0.97Å | 1.00Å | |
C6 | C7 | sing | 1.51Å | 1.52Å | |
C6 | C8 | sing | 1.53Å | 1.53Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C7 | O2 | doub | 1.21Å | 1.24Å | |
C8 | C9 | sing | 1.51Å | 1.50Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
C10 | H14 | sing | 1.08Å | 1.08Å | |
C11 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C11 | H15 | sing | 1.08Å | 1.08Å | |
C12 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
C12 | H16 | sing | 1.08Å | 1.08Å | |
C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | H17 | sing | 1.08Å | 1.08Å | |
C14 | O3 | sing | 1.36Å | 1.38Å | |
O3 | H18 | sing | 0.97Å | 0.95Å | |
N2 | C15 | sing | 1.46Å | 1.46Å | |
N2 | H19 | sing | 0.97Å | 1.00Å | |
C15 | C16 | sing | 1.51Å | 1.53Å | |
C15 | C17 | sing | 1.53Å | 1.52Å | |
C15 | H20 | sing | 1.09Å | 1.10Å | |
C16 | O4 | doub | 1.21Å | 1.47Å | |
C16 | H21 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.51Å | 1.52Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C17 | H23 | sing | 1.09Å | 1.10Å | |
C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
C19 | H24 | sing | 1.08Å | 1.08Å | |
C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C20 | H25 | sing | 1.08Å | 1.08Å | |
C21 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
C21 | H26 | sing | 1.08Å | 1.08Å | |
C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C22 | H27 | sing | 1.08Å | 1.08Å | |
C23 | O5 | sing | 1.36Å | 1.39Å | |
O5 | H28 | sing | 0.97Å | 0.95Å | |
C5 | N1 | sing | 1.35Å | 1.34Å | |
C7 | N2 | sing | 1.35Å | 1.33Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C5 | 112.0° | 109.5° |
C2 | C1 | H1 | 108.8° | 109.5° |
C2 | C1 | H2 | 108.8° | 109.5° |
C1 | C2 | C3 | 113.2° | 109.4° |
C1 | C2 | C4 | 109.2° | 109.5° |
C1 | C2 | H3 | 108.3° | 109.5° |
C5 | C1 | H1 | 108.8° | 109.5° |
C5 | C1 | H2 | 108.8° | 109.5° |
C1 | C5 | O1 | 120.6° | 120.0° |
C1 | C5 | N1 | 117.5° | 120.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
C3 | C2 | C4 | 109.1° | 109.4° |
C3 | C2 | H3 | 108.6° | 109.5° |
C2 | C3 | H4 | 109.5° | 109.5° |
C2 | C3 | H5 | 109.5° | 109.4° |
C2 | C3 | H6 | 109.5° | 109.5° |
C4 | C2 | H3 | 108.4° | 109.5° |
C2 | C4 | H7 | 109.5° | 109.5° |
C2 | C4 | H8 | 109.5° | 109.5° |
C2 | C4 | H9 | 109.5° | 109.5° |
H4 | C3 | H5 | 109.4° | 109.5° |
H4 | C3 | H6 | 109.5° | 109.5° |
H5 | C3 | H6 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.5° | 109.5° |
H7 | C4 | H9 | 109.5° | 109.4° |
H8 | C4 | H9 | 109.5° | 109.4° |
O1 | C5 | N1 | 121.8° | 120.0° |
C6 | N1 | H10 | 120.8° | 120.0° |
N1 | C6 | C7 | 113.2° | 109.4° |
N1 | C6 | C8 | 109.4° | 109.5° |
N1 | C6 | H11 | 109.4° | 109.5° |
C6 | N1 | C5 | 118.4° | 120.0° |
H10 | N1 | C5 | 120.8° | 119.9° |
C7 | C6 | C8 | 107.8° | 109.5° |
C7 | C6 | H11 | 108.5° | 109.4° |
C6 | C7 | O2 | 120.6° | 120.1° |
C6 | C7 | N2 | 114.7° | 120.0° |
C8 | C6 | H11 | 108.4° | 109.5° |
C6 | C8 | C9 | 117.5° | 109.5° |
C6 | C8 | H12 | 107.4° | 109.5° |
C6 | C8 | H13 | 107.4° | 109.4° |
O2 | C7 | N2 | 124.6° | 119.9° |
C9 | C8 | H12 | 107.5° | 109.5° |
C9 | C8 | H13 | 107.4° | 109.5° |
C8 | C9 | C10 | 120.1° | 119.9° |
C8 | C9 | C11 | 122.0° | 120.0° |
H12 | C8 | H13 | 109.4° | 109.5° |
C10 | C9 | C11 | 117.9° | 120.1° |
C9 | C10 | C12 | 121.4° | 120.0° |
C9 | C10 | H14 | 119.3° | 120.0° |
C9 | C11 | C13 | 121.2° | 120.1° |
C9 | C11 | H15 | 119.4° | 120.0° |
C12 | C10 | H14 | 119.3° | 119.9° |
C10 | C12 | C14 | 119.3° | 119.9° |
C10 | C12 | H16 | 120.3° | 120.0° |
C13 | C11 | H15 | 119.4° | 119.9° |
C11 | C13 | C14 | 119.9° | 119.9° |
C11 | C13 | H17 | 120.0° | 120.0° |
C14 | C12 | H16 | 120.4° | 120.1° |
C12 | C14 | C13 | 120.3° | 119.9° |
C12 | C14 | O3 | 119.7° | 120.0° |
C14 | C13 | H17 | 120.0° | 120.0° |
C13 | C14 | O3 | 120.0° | 120.0° |
C14 | O3 | H18 | 109.5° | 114.0° |
C15 | N2 | H19 | 120.7° | 120.0° |
N2 | C15 | C16 | 111.0° | 109.5° |
N2 | C15 | C17 | 109.7° | 109.5° |
N2 | C15 | H20 | 109.2° | 109.5° |
C15 | N2 | C7 | 118.6° | 120.0° |
H19 | N2 | C7 | 120.6° | 120.0° |
C16 | C15 | C17 | 110.2° | 109.5° |
C16 | C15 | H20 | 108.3° | 109.4° |
C15 | C16 | O4 | 109.4° | 120.0° |
C15 | C16 | H21 | 125.3° | 120.0° |
C17 | C15 | H20 | 108.4° | 109.4° |
C15 | C17 | C18 | 115.1° | 109.4° |
C15 | C17 | H22 | 108.0° | 109.5° |
C15 | C17 | H23 | 108.0° | 109.5° |
O4 | C16 | H21 | 125.3° | 120.0° |
C18 | C17 | H22 | 108.1° | 109.5° |
C18 | C17 | H23 | 108.1° | 109.5° |
C17 | C18 | C19 | 120.9° | 120.0° |
C17 | C18 | C20 | 120.0° | 119.9° |
H22 | C17 | H23 | 109.5° | 109.5° |
C19 | C18 | C20 | 119.1° | 120.1° |
C18 | C19 | C21 | 119.6° | 120.0° |
C18 | C19 | H24 | 120.2° | 120.0° |
C18 | C20 | C22 | 121.4° | 120.0° |
C18 | C20 | H25 | 119.3° | 120.0° |
C21 | C19 | H24 | 120.2° | 120.0° |
C19 | C21 | C23 | 120.3° | 119.9° |
C19 | C21 | H26 | 119.8° | 120.1° |
C22 | C20 | H25 | 119.3° | 120.0° |
C20 | C22 | C23 | 118.6° | 120.0° |
C20 | C22 | H27 | 120.7° | 120.0° |
C23 | C21 | H26 | 119.8° | 120.0° |
C21 | C23 | C22 | 121.0° | 119.9° |
C21 | C23 | O5 | 120.9° | 120.1° |
C23 | C22 | H27 | 120.7° | 120.1° |
C22 | C23 | O5 | 118.1° | 120.0° |
C23 | O5 | H28 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C5 | H1 | 120.4° | 120.0° |
C2 | C1 | C5 | H2 | 120.4° | 120.0° |
C2 | C1 | H1 | H2 | 118.9° | 120.0° |
C1 | C2 | C3 | C4 | 121.8° | 120.0° |
C1 | C2 | C3 | H3 | 120.3° | 120.0° |
C1 | C2 | C4 | H3 | 117.7° | 120.0° |
C1 | C2 | C3 | H4 | 180.0° | 180.0° |
C1 | C2 | C3 | H5 | 60.0° | 60.0° |
C1 | C2 | C3 | H6 | 60.0° | 60.0° |
C1 | C2 | C4 | H7 | 180.0° | 60.0° |
C1 | C2 | C4 | H8 | 60.0° | 179.9° |
C1 | C2 | C4 | H9 | 60.0° | 60.0° |
C2 | C1 | C5 | O1 | 66.6° | 0.0° |
C2 | C1 | C5 | N1 | 114.1° | 180.0° |
C5 | C1 | H1 | H2 | 118.8° | 120.0° |
C5 | C1 | C2 | C3 | 43.7° | 65.0° |
C5 | C1 | C2 | C4 | 165.5° | 175.0° |
C5 | C1 | C2 | H3 | 76.7° | 55.0° |
C1 | C5 | O1 | N1 | 179.2° | 180.0° |
C1 | C5 | N1 | C6 | 175.6° | 180.0° |
C1 | C5 | N1 | H10 | 4.4° | 0.0° |
H1 | C1 | C2 | C3 | 164.1° | 175.0° |
H1 | C1 | C2 | C4 | 74.1° | 55.0° |
H1 | C1 | C2 | H3 | 43.6° | 65.0° |
H1 | C1 | C5 | O1 | 173.0° | 120.0° |
H1 | C1 | C5 | N1 | 6.2° | 60.0° |
H2 | C1 | C2 | C3 | 76.6° | 55.0° |
H2 | C1 | C2 | C4 | 45.1° | 65.0° |
H2 | C1 | C2 | H3 | 162.9° | 175.0° |
H2 | C1 | C5 | O1 | 53.7° | 120.0° |
H2 | C1 | C5 | N1 | 125.5° | 60.0° |
C3 | C2 | C4 | H3 | 118.1° | 120.0° |
C2 | C3 | H4 | H5 | 120.0° | 119.9° |
C2 | C3 | H4 | H6 | 120.0° | 120.0° |
C2 | C3 | H5 | H6 | 120.0° | 120.0° |
C3 | C2 | C4 | H7 | 55.7° | 180.0° |
C3 | C2 | C4 | H8 | 64.3° | 60.0° |
C3 | C2 | C4 | H9 | 175.8° | 60.0° |
C4 | C2 | C3 | H4 | 58.2° | 60.0° |
C4 | C2 | C3 | H5 | 178.2° | 180.0° |
C4 | C2 | C3 | H6 | 61.8° | 60.0° |
C2 | C4 | H7 | H8 | 120.0° | 120.1° |
C2 | C4 | H7 | H9 | 120.0° | 120.0° |
C2 | C4 | H8 | H9 | 120.0° | 120.0° |
H3 | C2 | C3 | H4 | 59.7° | 60.0° |
H3 | C2 | C3 | H5 | 60.3° | 60.0° |
H3 | C2 | C3 | H6 | 179.7° | 180.0° |
H3 | C2 | C4 | H7 | 62.3° | 60.1° |
H3 | C2 | C4 | H8 | 177.7° | 60.0° |
H3 | C2 | C4 | H9 | 57.7° | 180.0° |
H4 | C3 | H5 | H6 | 120.0° | 120.1° |
H7 | C4 | H8 | H9 | 120.0° | 119.9° |
O1 | C5 | N1 | C6 | 5.2° | 0.0° |
O1 | C5 | N1 | H10 | 174.8° | 180.0° |
C6 | N1 | H10 | C5 | 180.0° | 180.0° |
N1 | C6 | C7 | C8 | 121.2° | 120.0° |
N1 | C6 | C7 | H11 | 121.6° | 119.9° |
N1 | C6 | C8 | H11 | 119.2° | 120.0° |
N1 | C6 | C7 | O2 | 44.9° | 20.1° |
N1 | C6 | C8 | C9 | 54.0° | 65.0° |
N1 | C6 | C8 | H12 | 67.2° | 55.0° |
N1 | C6 | C8 | H13 | 175.2° | 175.0° |
N1 | C6 | C7 | N2 | 137.9° | 160.0° |
H10 | N1 | C6 | C7 | 109.3° | 120.0° |
H10 | N1 | C6 | C8 | 10.9° | 120.0° |
H10 | N1 | C6 | H11 | 129.6° | 0.1° |
C7 | C6 | C8 | H11 | 117.3° | 120.0° |
C6 | C7 | O2 | N2 | 176.9° | 179.9° |
C7 | C6 | C8 | C9 | 177.5° | 175.0° |
C7 | C6 | C8 | H12 | 56.3° | 65.0° |
C7 | C6 | C8 | H13 | 61.4° | 55.0° |
C6 | C7 | N2 | C15 | 172.4° | 180.0° |
C6 | C7 | N2 | H19 | 7.6° | 0.0° |
C7 | C6 | N1 | C5 | 70.7° | 60.0° |
C8 | C6 | C7 | O2 | 76.3° | 100.0° |
C6 | C8 | C9 | H12 | 121.2° | 120.0° |
C6 | C8 | C9 | H13 | 121.2° | 120.0° |
C6 | C8 | H12 | H13 | 116.3° | 120.0° |
C6 | C8 | C9 | C10 | 142.5° | 90.0° |
C6 | C8 | C9 | C11 | 38.0° | 90.3° |
C8 | C6 | N1 | C5 | 169.1° | 60.0° |
C8 | C6 | C7 | N2 | 100.9° | 80.0° |
H11 | C6 | C7 | O2 | 166.5° | 140.0° |
H11 | C6 | C8 | C9 | 65.2° | 55.0° |
H11 | C6 | C8 | H12 | 173.6° | 175.0° |
H11 | C6 | C8 | H13 | 55.9° | 65.0° |
H11 | C6 | N1 | C5 | 50.4° | 179.9° |
H11 | C6 | C7 | N2 | 16.3° | 40.1° |
O2 | C7 | N2 | C15 | 4.6° | 0.0° |
O2 | C7 | N2 | H19 | 175.4° | 180.0° |
C9 | C8 | H12 | H13 | 116.4° | 120.1° |
C8 | C9 | C10 | C11 | 179.5° | 179.7° |
C8 | C9 | C10 | C12 | 179.8° | 180.0° |
C8 | C9 | C10 | H14 | 0.2° | 0.0° |
C8 | C9 | C11 | C13 | 180.0° | 180.0° |
C8 | C9 | C11 | H15 | 0.0° | 0.0° |
H12 | C8 | C9 | C10 | 21.3° | 30.0° |
H12 | C8 | C9 | C11 | 159.2° | 149.7° |
H13 | C8 | C9 | C10 | 96.4° | 150.0° |
H13 | C8 | C9 | C11 | 83.2° | 29.7° |
C9 | C10 | C12 | H14 | 180.0° | 180.0° |
C10 | C9 | C11 | C13 | 0.5° | 0.3° |
C10 | C9 | C11 | H15 | 179.5° | 179.7° |
C9 | C10 | C12 | C14 | 0.0° | 0.0° |
C9 | C10 | C12 | H16 | 180.0° | 180.0° |
C11 | C9 | C10 | C12 | 0.3° | 0.3° |
C11 | C9 | C10 | H14 | 179.7° | 179.7° |
C9 | C11 | C13 | H15 | 180.0° | 180.0° |
C9 | C11 | C13 | C14 | 0.4° | 0.0° |
C9 | C11 | C13 | H17 | 179.6° | 180.0° |
C10 | C12 | C14 | H16 | 180.0° | 180.0° |
C10 | C12 | C14 | C13 | 0.1° | 0.3° |
C10 | C12 | C14 | O3 | 179.9° | 180.0° |
H14 | C10 | C12 | C14 | 180.0° | 180.0° |
H14 | C10 | C12 | H16 | 0.1° | 0.0° |
C11 | C13 | C14 | C12 | 0.1° | 0.3° |
C11 | C13 | C14 | H17 | 180.0° | 180.0° |
C11 | C13 | C14 | O3 | 179.9° | 180.0° |
H15 | C11 | C13 | C14 | 179.6° | 180.0° |
H15 | C11 | C13 | H17 | 0.4° | 0.0° |
C12 | C14 | C13 | O3 | 180.0° | 179.7° |
C12 | C14 | C13 | H17 | 180.0° | 179.7° |
C12 | C14 | O3 | H18 | 180.0° | 90.0° |
H16 | C12 | C14 | C13 | 179.8° | 179.7° |
H16 | C12 | C14 | O3 | 0.2° | 0.0° |
C13 | C14 | O3 | H18 | 0.0° | 89.7° |
H17 | C13 | C14 | O3 | 0.0° | 0.0° |
C15 | N2 | H19 | C7 | 180.0° | 180.0° |
N2 | C15 | C16 | C17 | 121.8° | 120.0° |
N2 | C15 | C16 | H20 | 119.8° | 120.0° |
N2 | C15 | C17 | H20 | 119.1° | 120.0° |
N2 | C15 | C16 | O4 | 177.2° | 0.1° |
N2 | C15 | C16 | H21 | 2.7° | 180.0° |
N2 | C15 | C17 | C18 | 72.0° | 65.0° |
N2 | C15 | C17 | H22 | 48.8° | 55.0° |
N2 | C15 | C17 | H23 | 167.1° | 175.0° |
H19 | N2 | C15 | C16 | 69.2° | 95.0° |
H19 | N2 | C15 | C17 | 52.8° | 25.0° |
H19 | N2 | C15 | H20 | 171.4° | 145.0° |
C16 | C15 | C17 | H20 | 118.3° | 119.9° |
C15 | C16 | O4 | H21 | 180.0° | 179.9° |
C16 | C15 | C17 | C18 | 165.5° | 175.0° |
C16 | C15 | C17 | H22 | 73.7° | 65.0° |
C16 | C15 | C17 | H23 | 44.6° | 55.0° |
C16 | C15 | N2 | C7 | 110.8° | 85.0° |
C17 | C15 | C16 | O4 | 61.0° | 120.0° |
C17 | C15 | C16 | H21 | 119.1° | 59.9° |
C15 | C17 | C18 | H22 | 120.8° | 120.0° |
C15 | C17 | C18 | H23 | 120.8° | 120.0° |
C15 | C17 | H22 | H23 | 117.4° | 120.0° |
C15 | C17 | C18 | C19 | 142.1° | 90.0° |
C15 | C17 | C18 | C20 | 37.9° | 90.3° |
C17 | C15 | N2 | C7 | 127.2° | 155.0° |
H20 | C15 | C16 | O4 | 57.4° | 120.1° |
H20 | C15 | C16 | H21 | 122.5° | 60.0° |
H20 | C15 | C17 | C18 | 47.1° | 55.0° |
H20 | C15 | C17 | H22 | 168.0° | 175.0° |
H20 | C15 | C17 | H23 | 73.7° | 65.0° |
H20 | C15 | N2 | C7 | 8.6° | 35.0° |
C18 | C17 | H22 | H23 | 117.5° | 120.0° |
C17 | C18 | C19 | C20 | 180.0° | 179.7° |
C17 | C18 | C19 | C21 | 179.8° | 180.0° |
C17 | C18 | C19 | H24 | 0.2° | 0.1° |
C17 | C18 | C20 | C22 | 180.0° | 179.9° |
C17 | C18 | C20 | H25 | 0.0° | 0.0° |
H22 | C17 | C18 | C19 | 21.3° | 30.0° |
H22 | C17 | C18 | C20 | 158.7° | 149.7° |
H23 | C17 | C18 | C19 | 97.0° | 150.0° |
H23 | C17 | C18 | C20 | 83.0° | 29.7° |
C18 | C19 | C21 | H24 | 180.0° | 179.9° |
C19 | C18 | C20 | C22 | 0.0° | 0.3° |
C19 | C18 | C20 | H25 | 180.0° | 179.6° |
C18 | C19 | C21 | C23 | 0.5° | 0.1° |
C18 | C19 | C21 | H26 | 179.4° | 179.9° |
C20 | C18 | C19 | C21 | 0.2° | 0.3° |
C20 | C18 | C19 | H24 | 179.8° | 179.8° |
C18 | C20 | C22 | H25 | 180.0° | 179.9° |
C18 | C20 | C22 | C23 | 0.1° | 0.1° |
C18 | C20 | C22 | H27 | 179.9° | 180.0° |
C19 | C21 | C23 | H26 | 180.0° | 180.0° |
C19 | C21 | C23 | C22 | 0.7° | 0.3° |
C19 | C21 | C23 | O5 | 179.9° | 180.0° |
H24 | C19 | C21 | C23 | 179.5° | 180.0° |
H24 | C19 | C21 | H26 | 0.5° | 0.0° |
C20 | C22 | C23 | C21 | 0.5° | 0.4° |
C20 | C22 | C23 | H27 | 180.0° | 179.9° |
C20 | C22 | C23 | O5 | 179.9° | 179.9° |
H25 | C20 | C22 | C23 | 179.9° | 180.0° |
H25 | C20 | C22 | H27 | 0.1° | 0.1° |
C21 | C23 | C22 | O5 | 179.4° | 179.7° |
C21 | C23 | C22 | H27 | 179.5° | 179.7° |
C21 | C23 | O5 | H28 | 180.0° | 89.9° |
H26 | C21 | C23 | C22 | 179.3° | 179.7° |
H26 | C21 | C23 | O5 | 0.1° | 0.0° |
C22 | C23 | O5 | H28 | 0.6° | 89.8° |
H27 | C22 | C23 | O5 | 0.1° | 0.0° |