PRD_000754
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | C5 | sing | 1.51Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | C4 | sing | 1.53Å | 1.52Å | |
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 | 1.21Å | |
N1 | C6 | sing | 1.47Å | 1.46Å | |
N1 | H10 | sing | 0.97Å | 1.00Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | C14 | sing | 1.51Å | 1.52Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.50Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
C9 | H14 | sing | 1.08Å | 1.08Å | |
C10 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
C10 | H15 | sing | 1.08Å | 1.08Å | |
C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C11 | H16 | sing | 1.08Å | 1.08Å | |
C12 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
C12 | H17 | sing | 1.08Å | 1.08Å | |
C13 | I1 | sing | 2.09Å | 1.99Å | |
C14 | O2 | doub | 1.21Å | 1.24Å | |
N2 | C15 | sing | 1.46Å | 1.46Å | |
N2 | H18 | sing | 0.97Å | 1.00Å | |
C15 | C16 | sing | 1.51Å | 1.54Å | |
C15 | C17 | sing | 1.53Å | 1.52Å | |
C15 | H19 | sing | 1.09Å | 1.10Å | |
C16 | O3 | doub | 1.21Å | 1.43Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
C17 | C18 | sing | 1.51Å | 1.52Å | |
C17 | H21 | sing | 1.09Å | 1.10Å | |
C17 | H22 | sing | 1.09Å | 1.10Å | |
C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C19 | H23 | sing | 1.08Å | 1.08Å | |
C20 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C20 | H24 | sing | 1.08Å | 1.08Å | |
C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | H25 | sing | 1.08Å | 1.08Å | |
C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
C22 | H26 | sing | 1.08Å | 1.08Å | |
C23 | O4 | sing | 1.36Å | 1.39Å | |
O4 | H27 | sing | 0.97Å | 0.95Å | |
C5 | N1 | sing | 1.35Å | 1.33Å | |
C14 | N2 | sing | 1.35Å | 1.35Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C5 | 111.3° | 109.4° |
C2 | C1 | H1 | 109.0° | 109.4° |
C2 | C1 | H2 | 109.0° | 109.5° |
C1 | C2 | C3 | 113.0° | 109.5° |
C1 | C2 | C4 | 110.7° | 109.4° |
C1 | C2 | H3 | 107.3° | 109.5° |
C5 | C1 | H1 | 109.0° | 109.5° |
C5 | C1 | H2 | 109.0° | 109.5° |
C1 | C5 | O1 | 120.9° | 120.0° |
C1 | C5 | N1 | 119.8° | 120.0° |
H1 | C1 | H2 | 109.5° | 109.5° |
C3 | C2 | C4 | 110.6° | 109.4° |
C3 | C2 | H3 | 107.5° | 109.5° |
C2 | C3 | H4 | 109.5° | 109.5° |
C2 | C3 | H5 | 109.4° | 109.5° |
C2 | C3 | H6 | 109.5° | 109.5° |
C4 | C2 | H3 | 107.6° | 109.5° |
C2 | C4 | H7 | 109.5° | 109.5° |
C2 | C4 | H8 | 109.5° | 109.4° |
C2 | C4 | H9 | 109.5° | 109.5° |
H4 | C3 | H5 | 109.5° | 109.4° |
H4 | C3 | H6 | 109.5° | 109.4° |
H5 | C3 | H6 | 109.5° | 109.5° |
H7 | C4 | H8 | 109.5° | 109.5° |
H7 | C4 | H9 | 109.5° | 109.5° |
H8 | C4 | H9 | 109.5° | 109.5° |
O1 | C5 | N1 | 119.3° | 120.0° |
C6 | N1 | H10 | 118.9° | 120.0° |
N1 | C6 | C7 | 109.7° | 109.5° |
N1 | C6 | C14 | 111.1° | 109.4° |
N1 | C6 | H11 | 109.4° | 109.4° |
C6 | N1 | C5 | 122.1° | 120.0° |
H10 | N1 | C5 | 119.0° | 120.0° |
C7 | C6 | C14 | 109.4° | 109.5° |
C7 | C6 | H11 | 108.5° | 109.5° |
C6 | C7 | C8 | 113.4° | 109.5° |
C6 | C7 | H12 | 108.5° | 109.4° |
C6 | C7 | H13 | 108.5° | 109.5° |
C14 | C6 | H11 | 108.7° | 109.5° |
C6 | C14 | O2 | 119.8° | 120.0° |
C6 | C14 | N2 | 117.7° | 120.0° |
C8 | C7 | H12 | 108.5° | 109.5° |
C8 | C7 | H13 | 108.5° | 109.5° |
C7 | C8 | C9 | 119.5° | 120.0° |
C7 | C8 | C10 | 123.3° | 120.0° |
H12 | C7 | H13 | 109.5° | 109.5° |
C9 | C8 | C10 | 117.1° | 120.0° |
C8 | C9 | C11 | 120.9° | 120.0° |
C8 | C9 | H14 | 119.6° | 120.0° |
C8 | C10 | C12 | 119.3° | 120.0° |
C8 | C10 | H15 | 120.4° | 120.0° |
C11 | C9 | H14 | 119.5° | 120.0° |
C9 | C11 | C13 | 122.6° | 120.0° |
C9 | C11 | H16 | 118.7° | 120.0° |
C12 | C10 | H15 | 120.4° | 120.0° |
C10 | C12 | C13 | 125.0° | 120.0° |
C10 | C12 | H17 | 117.5° | 120.0° |
C13 | C11 | H16 | 118.7° | 119.9° |
C11 | C13 | C12 | 114.8° | 120.0° |
C11 | C13 | I1 | 124.6° | 120.1° |
C13 | C12 | H17 | 117.5° | 120.0° |
C12 | C13 | I1 | 119.2° | 120.0° |
O2 | C14 | N2 | 122.5° | 120.0° |
C15 | N2 | H18 | 119.7° | 120.0° |
N2 | C15 | C16 | 109.3° | 109.5° |
N2 | C15 | C17 | 110.3° | 109.5° |
N2 | C15 | H19 | 108.7° | 109.5° |
C15 | N2 | C14 | 120.6° | 120.0° |
H18 | N2 | C14 | 119.7° | 120.0° |
C16 | C15 | C17 | 112.8° | 109.4° |
C16 | C15 | H19 | 107.7° | 109.5° |
C15 | C16 | O3 | 111.2° | 119.9° |
C15 | C16 | H20 | 124.4° | 120.0° |
C17 | C15 | H19 | 107.9° | 109.4° |
C15 | C17 | C18 | 115.0° | 109.4° |
C15 | C17 | H21 | 108.1° | 109.5° |
C15 | C17 | H22 | 108.1° | 109.5° |
O3 | C16 | H20 | 124.4° | 120.0° |
C18 | C17 | H21 | 108.1° | 109.4° |
C18 | C17 | H22 | 108.1° | 109.5° |
C17 | C18 | C19 | 120.1° | 120.0° |
C17 | C18 | C20 | 121.5° | 119.9° |
H21 | C17 | H22 | 109.5° | 109.5° |
C19 | C18 | C20 | 118.4° | 120.1° |
C18 | C19 | C21 | 121.1° | 120.1° |
C18 | C19 | H23 | 119.5° | 120.0° |
C18 | C20 | C22 | 121.1° | 120.0° |
C18 | C20 | H24 | 119.5° | 119.9° |
C21 | C19 | H23 | 119.4° | 119.9° |
C19 | C21 | C23 | 120.0° | 119.9° |
C19 | C21 | H25 | 120.0° | 120.1° |
C22 | C20 | H24 | 119.5° | 120.0° |
C20 | C22 | C23 | 119.5° | 120.0° |
C20 | C22 | H26 | 120.2° | 120.0° |
C23 | C21 | H25 | 120.0° | 120.0° |
C21 | C23 | C22 | 120.0° | 119.8° |
C21 | C23 | O4 | 120.4° | 120.1° |
C23 | C22 | H26 | 120.3° | 120.0° |
C22 | C23 | O4 | 119.6° | 120.1° |
C23 | O4 | H27 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C5 | H1 | 120.3° | 119.9° |
C2 | C1 | C5 | H2 | 120.3° | 120.0° |
C2 | C1 | H1 | H2 | 119.2° | 120.0° |
C1 | C2 | C3 | C4 | 124.7° | 119.9° |
C1 | C2 | C3 | H3 | 118.2° | 120.1° |
C1 | C2 | C4 | H3 | 116.9° | 120.0° |
C1 | C2 | C3 | H4 | 180.0° | 179.9° |
C1 | C2 | C3 | H5 | 60.0° | 60.1° |
C1 | C2 | C3 | H6 | 60.0° | 59.9° |
C1 | C2 | C4 | H7 | 180.0° | 60.0° |
C1 | C2 | C4 | H8 | 60.0° | 180.0° |
C1 | C2 | C4 | H9 | 60.0° | 60.0° |
C2 | C1 | C5 | O1 | 55.4° | 0.0° |
C2 | C1 | C5 | N1 | 125.8° | 180.0° |
C5 | C1 | H1 | H2 | 119.1° | 120.0° |
C5 | C1 | C2 | C3 | 173.1° | 65.0° |
C5 | C1 | C2 | C4 | 62.3° | 175.0° |
C5 | C1 | C2 | H3 | 54.8° | 55.0° |
C1 | C5 | O1 | N1 | 178.7° | 180.0° |
C1 | C5 | N1 | C6 | 176.4° | 180.0° |
C1 | C5 | N1 | H10 | 3.6° | 0.1° |
H1 | C1 | C2 | C3 | 66.6° | 175.0° |
H1 | C1 | C2 | C4 | 58.0° | 55.1° |
H1 | C1 | C2 | H3 | 175.1° | 64.9° |
H1 | C1 | C5 | O1 | 175.7° | 119.9° |
H1 | C1 | C5 | N1 | 5.6° | 60.0° |
H2 | C1 | C2 | C3 | 52.8° | 54.9° |
H2 | C1 | C2 | C4 | 177.5° | 65.0° |
H2 | C1 | C2 | H3 | 65.4° | 175.0° |
H2 | C1 | C5 | O1 | 64.9° | 120.0° |
H2 | C1 | C5 | N1 | 113.9° | 60.0° |
C3 | C2 | C4 | H3 | 117.1° | 120.0° |
C2 | C3 | H4 | H5 | 120.0° | 120.0° |
C2 | C3 | H4 | H6 | 120.0° | 120.1° |
C2 | C3 | H5 | H6 | 120.0° | 120.0° |
C3 | C2 | C4 | H7 | 54.0° | 180.0° |
C3 | C2 | C4 | H8 | 66.0° | 60.0° |
C3 | C2 | C4 | H9 | 174.0° | 60.0° |
C4 | C2 | C3 | H4 | 55.3° | 60.0° |
C4 | C2 | C3 | H5 | 175.3° | 180.0° |
C4 | C2 | C3 | H6 | 64.7° | 60.0° |
C2 | C4 | H7 | H8 | 120.0° | 119.9° |
C2 | C4 | H7 | H9 | 120.0° | 120.0° |
C2 | C4 | H8 | H9 | 120.0° | 120.0° |
H3 | C2 | C3 | H4 | 61.8° | 60.0° |
H3 | C2 | C3 | H5 | 58.1° | 60.0° |
H3 | C2 | C3 | H6 | 178.1° | 180.0° |
H3 | C2 | C4 | H7 | 63.1° | 60.0° |
H3 | C2 | C4 | H8 | 176.9° | 60.0° |
H3 | C2 | C4 | H9 | 56.9° | 180.0° |
H4 | C3 | H5 | H6 | 120.0° | 119.9° |
H7 | C4 | H8 | H9 | 120.0° | 120.1° |
O1 | C5 | N1 | C6 | 4.8° | 0.0° |
O1 | C5 | N1 | H10 | 175.2° | 180.0° |
C6 | N1 | H10 | C5 | 180.0° | 179.9° |
N1 | C6 | C7 | C14 | 122.1° | 120.0° |
N1 | C6 | C7 | H11 | 119.5° | 120.0° |
N1 | C6 | C14 | H11 | 120.5° | 119.9° |
N1 | C6 | C7 | C8 | 52.4° | 65.0° |
N1 | C6 | C7 | H12 | 68.2° | 55.0° |
N1 | C6 | C7 | H13 | 173.0° | 175.0° |
N1 | C6 | C14 | O2 | 50.2° | 20.0° |
N1 | C6 | C14 | N2 | 131.6° | 160.0° |
H10 | N1 | C6 | C7 | 22.3° | 120.0° |
H10 | N1 | C6 | C14 | 98.8° | 120.0° |
H10 | N1 | C6 | H11 | 141.2° | 0.0° |
C7 | C6 | C14 | H11 | 118.3° | 120.1° |
C6 | C7 | C8 | H12 | 120.6° | 120.0° |
C6 | C7 | C8 | H13 | 120.6° | 120.0° |
C6 | C7 | H12 | H13 | 118.2° | 120.0° |
C6 | C7 | C8 | C9 | 126.3° | 90.0° |
C6 | C7 | C8 | C10 | 49.2° | 90.3° |
C7 | C6 | C14 | O2 | 71.1° | 100.0° |
C7 | C6 | N1 | C5 | 157.7° | 60.0° |
C7 | C6 | C14 | N2 | 107.1° | 80.0° |
C14 | C6 | C7 | C8 | 174.5° | 175.0° |
C14 | C6 | C7 | H12 | 53.9° | 65.0° |
C14 | C6 | C7 | H13 | 64.9° | 55.0° |
C6 | C14 | O2 | N2 | 178.1° | 179.9° |
C6 | C14 | N2 | C15 | 175.0° | 180.0° |
C6 | C14 | N2 | H18 | 5.0° | 0.1° |
C14 | C6 | N1 | C5 | 81.2° | 60.0° |
H11 | C6 | C7 | C8 | 67.1° | 55.0° |
H11 | C6 | C7 | H12 | 172.3° | 175.0° |
H11 | C6 | C7 | H13 | 53.5° | 65.1° |
H11 | C6 | C14 | O2 | 170.6° | 140.0° |
H11 | C6 | N1 | C5 | 38.8° | 180.0° |
H11 | C6 | C14 | N2 | 11.2° | 40.1° |
C8 | C7 | H12 | H13 | 118.2° | 120.1° |
C7 | C8 | C9 | C10 | 175.8° | 179.7° |
C7 | C8 | C9 | C11 | 178.8° | 180.0° |
C7 | C8 | C9 | H14 | 1.2° | 0.1° |
C7 | C8 | C10 | C12 | 178.9° | 179.9° |
C7 | C8 | C10 | H15 | 1.1° | 0.0° |
H12 | C7 | C8 | C9 | 5.8° | 29.9° |
H12 | C7 | C8 | C10 | 169.8° | 149.7° |
H13 | C7 | C8 | C9 | 113.1° | 150.0° |
H13 | C7 | C8 | C10 | 71.4° | 29.7° |
C8 | C9 | C11 | H14 | 180.0° | 180.0° |
C9 | C8 | C10 | C12 | 5.4° | 0.3° |
C9 | C8 | C10 | H15 | 174.6° | 179.7° |
C8 | C9 | C11 | C13 | 0.0° | 0.0° |
C8 | C9 | C11 | H16 | 179.9° | 179.9° |
C10 | C8 | C9 | C11 | 5.3° | 0.3° |
C10 | C8 | C9 | H14 | 174.7° | 179.7° |
C8 | C10 | C12 | H15 | 180.0° | 180.0° |
C8 | C10 | C12 | C13 | 0.2° | 0.1° |
C8 | C10 | C12 | H17 | 179.7° | 180.0° |
C9 | C11 | C13 | H16 | 180.0° | 179.9° |
C9 | C11 | C13 | C12 | 5.0° | 0.3° |
C9 | C11 | C13 | I1 | 171.0° | 180.0° |
H14 | C9 | C11 | C13 | 179.9° | 180.0° |
H14 | C9 | C11 | H16 | 0.1° | 0.1° |
C10 | C12 | C13 | C11 | 4.9° | 0.4° |
C10 | C12 | C13 | H17 | 180.0° | 179.9° |
C10 | C12 | C13 | I1 | 171.8° | 180.0° |
H15 | C10 | C12 | C13 | 179.8° | 180.0° |
H15 | C10 | C12 | H17 | 0.2° | 0.1° |
C11 | C13 | C12 | I1 | 166.9° | 179.7° |
C11 | C13 | C12 | H17 | 175.1° | 179.7° |
H16 | C11 | C13 | C12 | 175.1° | 179.8° |
H16 | C11 | C13 | I1 | 9.0° | 0.1° |
H17 | C12 | C13 | I1 | 8.2° | 0.0° |
O2 | C14 | N2 | C15 | 3.2° | 0.1° |
O2 | C14 | N2 | H18 | 176.8° | 180.0° |
C15 | N2 | H18 | C14 | 180.0° | 179.9° |
N2 | C15 | C16 | C17 | 123.0° | 120.0° |
N2 | C15 | C16 | H19 | 118.0° | 120.0° |
N2 | C15 | C17 | H19 | 118.7° | 120.0° |
N2 | C15 | C16 | O3 | 178.8° | 0.0° |
N2 | C15 | C16 | H20 | 1.2° | 180.0° |
N2 | C15 | C17 | C18 | 70.4° | 65.0° |
N2 | C15 | C17 | H21 | 50.3° | 54.9° |
N2 | C15 | C17 | H22 | 168.7° | 175.0° |
H18 | N2 | C15 | C16 | 75.3° | 95.0° |
H18 | N2 | C15 | C17 | 49.3° | 24.9° |
H18 | N2 | C15 | H19 | 167.4° | 144.9° |
C16 | C15 | C17 | H19 | 118.8° | 120.0° |
C15 | C16 | O3 | H20 | 180.0° | 180.0° |
C16 | C15 | C17 | C18 | 167.1° | 175.0° |
C16 | C15 | C17 | H21 | 72.1° | 65.1° |
C16 | C15 | C17 | H22 | 46.2° | 55.0° |
C16 | C15 | N2 | C14 | 104.8° | 85.0° |
C17 | C15 | C16 | O3 | 58.2° | 120.0° |
C17 | C15 | C16 | H20 | 121.8° | 60.0° |
C15 | C17 | C18 | H21 | 120.8° | 119.9° |
C15 | C17 | C18 | H22 | 120.8° | 120.1° |
C15 | C17 | H21 | H22 | 117.5° | 120.1° |
C15 | C17 | C18 | C19 | 143.5° | 90.0° |
C15 | C17 | C18 | C20 | 38.1° | 90.3° |
C17 | C15 | N2 | C14 | 130.7° | 155.0° |
H19 | C15 | C16 | O3 | 60.8° | 120.0° |
H19 | C15 | C16 | H20 | 119.2° | 60.0° |
H19 | C15 | C17 | C18 | 48.2° | 55.0° |
H19 | C15 | C17 | H21 | 169.0° | 174.9° |
H19 | C15 | C17 | H22 | 72.6° | 65.0° |
H19 | C15 | N2 | C14 | 12.6° | 35.0° |
C18 | C17 | H21 | H22 | 117.5° | 120.0° |
C17 | C18 | C19 | C20 | 178.4° | 179.7° |
C17 | C18 | C19 | C21 | 179.3° | 180.0° |
C17 | C18 | C19 | H23 | 0.7° | 0.1° |
C17 | C18 | C20 | C22 | 179.5° | 179.9° |
C17 | C18 | C20 | H24 | 0.5° | 0.0° |
H21 | C17 | C18 | C19 | 22.7° | 30.0° |
H21 | C17 | C18 | C20 | 158.9° | 149.7° |
H22 | C17 | C18 | C19 | 95.6° | 150.0° |
H22 | C17 | C18 | C20 | 82.7° | 29.8° |
C18 | C19 | C21 | H23 | 180.0° | 179.9° |
C19 | C18 | C20 | C22 | 1.1° | 0.2° |
C19 | C18 | C20 | H24 | 178.9° | 179.7° |
C18 | C19 | C21 | C23 | 0.5° | 0.0° |
C18 | C19 | C21 | H25 | 179.5° | 180.0° |
C20 | C18 | C19 | C21 | 0.9° | 0.3° |
C20 | C18 | C19 | H23 | 179.1° | 179.8° |
C18 | C20 | C22 | H24 | 180.0° | 179.9° |
C18 | C20 | C22 | C23 | 0.9° | 0.1° |
C18 | C20 | C22 | H26 | 179.1° | 180.0° |
C19 | C21 | C23 | H25 | 180.0° | 180.0° |
C19 | C21 | C23 | C22 | 0.3° | 0.3° |
C19 | C21 | C23 | O4 | 179.6° | 180.0° |
H23 | C19 | C21 | C23 | 179.5° | 180.0° |
H23 | C19 | C21 | H25 | 0.5° | 0.0° |
C20 | C22 | C23 | C21 | 0.5° | 0.4° |
C20 | C22 | C23 | H26 | 180.0° | 179.9° |
C20 | C22 | C23 | O4 | 179.8° | 179.9° |
H24 | C20 | C22 | C23 | 179.1° | 180.0° |
H24 | C20 | C22 | H26 | 0.9° | 0.1° |
C21 | C23 | C22 | O4 | 179.3° | 179.7° |
C21 | C23 | C22 | H26 | 179.5° | 179.7° |
C21 | C23 | O4 | H27 | 180.0° | 89.9° |
H25 | C21 | C23 | C22 | 179.7° | 179.7° |
H25 | C21 | C23 | O4 | 0.4° | 0.0° |
C22 | C23 | O4 | H27 | 0.8° | 89.8° |
H26 | C22 | C23 | O4 | 0.2° | 0.0° |