PRD_000673
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.22Å | 1.22Å | |
C1 | O2 | sing | 1.35Å | 1.36Å | |
O2 | C2 | sing | 1.45Å | 1.45Å | |
C2 | C3 | sing | 1.51Å | 1.54Å | |
C2 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
C3 | C8 | sing | 1.38Å | 1.45Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
C4 | H3 | sing | 1.08Å | 1.08Å | |
C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
C5 | H4 | sing | 1.08Å | 1.08Å | |
C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C7 | C8 | doub | 1.38Å | 1.45Å | Aromatic |
C7 | H6 | sing | 1.08Å | 1.08Å | |
C8 | H7 | sing | 1.08Å | 1.08Å | |
N1 | C9 | sing | 1.46Å | 1.46Å | |
N1 | H8 | sing | 0.97Å | 1.00Å | |
C9 | C10 | sing | 1.51Å | 1.52Å | |
C9 | C11 | sing | 1.53Å | 1.53Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | O3 | doub | 1.21Å | 1.23Å | |
C11 | C12 | sing | 1.51Å | 1.51Å | |
C11 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H11 | sing | 1.09Å | 1.10Å | |
C12 | O4 | doub | 1.21Å | 1.25Å | |
C12 | O5 | sing | 1.34Å | 1.25Å | |
O5 | H12 | sing | 0.97Å | 0.95Å | |
N2 | C13 | sing | 1.46Å | 1.46Å | |
N2 | H13 | sing | 0.97Å | 1.00Å | |
C13 | C14 | sing | 1.51Å | 1.52Å | |
C13 | C15 | sing | 1.53Å | 1.53Å | |
C13 | H14 | sing | 1.09Å | 1.10Å | |
C14 | O6 | doub | 1.21Å | 1.23Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H16 | sing | 1.09Å | 1.10Å | |
C16 | C17 | sing | 1.51Å | 1.52Å | |
C16 | H17 | sing | 1.09Å | 1.10Å | |
C16 | H18 | sing | 1.09Å | 1.10Å | |
C17 | O7 | doub | 1.21Å | 1.25Å | |
C17 | O8 | sing | 1.34Å | 1.25Å | |
O8 | H19 | sing | 0.97Å | 0.95Å | |
N3 | C18 | sing | 1.47Å | 1.46Å | |
N3 | H20 | sing | 0.97Å | 1.00Å | |
C18 | C19 | sing | 1.51Å | 1.51Å | |
C18 | C20 | sing | 1.53Å | 1.55Å | |
C18 | H21 | sing | 1.09Å | 1.10Å | |
C19 | O9 | doub | 1.21Å | 1.23Å | |
C20 | C21 | sing | 1.53Å | 1.52Å | |
C20 | C22 | sing | 1.53Å | 1.52Å | |
C20 | H22 | sing | 1.09Å | 1.10Å | |
C21 | H23 | sing | 1.09Å | 1.10Å | |
C21 | H24 | sing | 1.09Å | 1.10Å | |
C21 | H25 | sing | 1.09Å | 1.10Å | |
C22 | H26 | sing | 1.09Å | 1.10Å | |
C22 | H27 | sing | 1.09Å | 1.10Å | |
C22 | H28 | sing | 1.09Å | 1.10Å | |
C23 | C24 | sing | 1.53Å | 1.54Å | |
C23 | C26 | sing | 1.51Å | 1.53Å | |
C23 | H29 | sing | 1.09Å | 1.10Å | |
C23 | H30 | sing | 1.09Å | 1.10Å | |
C24 | C25 | sing | 1.51Å | 1.50Å | |
C24 | O15 | sing | 1.43Å | 1.44Å | |
C24 | H31 | sing | 1.09Å | 1.10Å | |
C25 | O10 | doub | 1.21Å | 1.24Å | |
C25 | O11 | sing | 1.34Å | 1.37Å | |
O11 | C35 | sing | 1.45Å | 1.47Å | |
C26 | O12 | doub | 1.21Å | 1.23Å | |
C26 | N4 | sing | 1.35Å | 1.37Å | |
N4 | C27 | sing | 1.47Å | 1.49Å | |
N4 | N5 | sing | 1.40Å | 1.45Å | |
C27 | C34 | sing | 1.51Å | 1.47Å | |
C27 | H32 | sing | 1.09Å | 1.10Å | |
C27 | H33 | sing | 1.09Å | 1.10Å | |
C28 | C29 | sing | 1.38Å | 1.46Å | Aromatic |
C28 | C33 | doub | 1.38Å | 1.47Å | Aromatic |
C28 | H34 | sing | 1.08Å | 1.08Å | |
C29 | C30 | doub | 1.38Å | 1.47Å | Aromatic |
C29 | H35 | sing | 1.08Å | 1.08Å | |
C30 | C31 | sing | 1.38Å | 1.47Å | Aromatic |
C30 | H36 | sing | 1.08Å | 1.08Å | |
C31 | C32 | doub | 1.38Å | 1.47Å | Aromatic |
C31 | H37 | sing | 1.08Å | 1.08Å | |
C32 | C33 | sing | 1.38Å | 1.47Å | Aromatic |
C32 | H38 | sing | 1.08Å | 1.08Å | |
C33 | C35 | sing | 1.51Å | 1.53Å | |
C34 | O13 | doub | 1.21Å | 1.25Å | |
C34 | O14 | sing | 1.34Å | 1.26Å | |
C35 | H39 | sing | 1.09Å | 1.10Å | |
C35 | H40 | sing | 1.09Å | 1.10Å | |
N5 | H41 | sing | 0.97Å | 1.00Å | |
O14 | H42 | sing | 0.97Å | 0.95Å | |
O15 | H43 | sing | 0.97Å | 0.95Å | |
C1 | N1 | sing | 1.35Å | 1.32Å | |
C19 | N5 | sing | 1.35Å | 1.31Å | |
C10 | N2 | sing | 1.35Å | 1.33Å | |
C14 | N3 | sing | 1.35Å | 1.33Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 126.6° | 120.0° |
O1 | C1 | N1 | 134.1° | 120.0° |
C1 | O2 | C2 | 117.3° | 117.0° |
O2 | C1 | N1 | 99.2° | 120.0° |
O2 | C2 | C3 | 113.3° | 109.5° |
O2 | C2 | H1 | 108.5° | 109.5° |
O2 | C2 | H2 | 108.5° | 109.5° |
C3 | C2 | H1 | 108.5° | 109.4° |
C3 | C2 | H2 | 108.5° | 109.5° |
C2 | C3 | C4 | 122.9° | 120.0° |
C2 | C3 | C8 | 117.9° | 120.0° |
H1 | C2 | H2 | 109.5° | 109.4° |
C4 | C3 | C8 | 119.2° | 120.0° |
C3 | C4 | C5 | 120.3° | 120.0° |
C3 | C4 | H3 | 119.8° | 120.0° |
C3 | C8 | C7 | 120.2° | 120.0° |
C3 | C8 | H7 | 119.9° | 120.0° |
C5 | C4 | H3 | 119.9° | 120.0° |
C4 | C5 | C6 | 119.9° | 120.0° |
C4 | C5 | H4 | 120.0° | 120.0° |
C6 | C5 | H4 | 120.0° | 119.9° |
C5 | C6 | C7 | 119.9° | 120.0° |
C5 | C6 | H5 | 120.1° | 120.0° |
C7 | C6 | H5 | 120.0° | 120.0° |
C6 | C7 | C8 | 120.5° | 120.0° |
C6 | C7 | H6 | 119.7° | 120.0° |
C8 | C7 | H6 | 119.8° | 120.0° |
C7 | C8 | H7 | 119.9° | 120.0° |
C9 | N1 | H8 | 118.9° | 120.0° |
N1 | C9 | C10 | 113.5° | 109.5° |
N1 | C9 | C11 | 110.1° | 109.5° |
N1 | C9 | H9 | 108.5° | 109.5° |
C9 | N1 | C1 | 122.2° | 120.0° |
H8 | N1 | C1 | 118.9° | 120.0° |
C10 | C9 | C11 | 109.4° | 109.4° |
C10 | C9 | H9 | 107.6° | 109.4° |
C9 | C10 | O3 | 121.1° | 120.0° |
C9 | C10 | N2 | 116.0° | 120.0° |
C11 | C9 | H9 | 107.6° | 109.5° |
C9 | C11 | C12 | 112.2° | 109.4° |
C9 | C11 | H10 | 108.8° | 109.5° |
C9 | C11 | H11 | 108.8° | 109.4° |
O3 | C10 | N2 | 122.9° | 120.0° |
C12 | C11 | H10 | 108.8° | 109.5° |
C12 | C11 | H11 | 108.8° | 109.5° |
C11 | C12 | O4 | 117.9° | 120.0° |
C11 | C12 | O5 | 119.2° | 120.0° |
H10 | C11 | H11 | 109.5° | 109.5° |
O4 | C12 | O5 | 123.0° | 120.0° |
C12 | O5 | H12 | 109.5° | 117.0° |
C13 | N2 | H13 | 119.1° | 120.0° |
N2 | C13 | C14 | 104.8° | 109.5° |
N2 | C13 | C15 | 111.3° | 109.4° |
N2 | C13 | H14 | 110.7° | 109.5° |
C13 | N2 | C10 | 121.8° | 120.0° |
H13 | N2 | C10 | 119.1° | 120.0° |
C14 | C13 | C15 | 110.5° | 109.5° |
C14 | C13 | H14 | 109.8° | 109.5° |
C13 | C14 | O6 | 120.2° | 120.0° |
C13 | C14 | N3 | 117.6° | 120.0° |
C15 | C13 | H14 | 109.6° | 109.5° |
C13 | C15 | C16 | 114.1° | 109.5° |
C13 | C15 | H15 | 108.3° | 109.5° |
C13 | C15 | H16 | 108.3° | 109.5° |
O6 | C14 | N3 | 122.3° | 120.1° |
C16 | C15 | H15 | 108.3° | 109.5° |
C16 | C15 | H16 | 108.3° | 109.5° |
C15 | C16 | C17 | 113.0° | 109.5° |
C15 | C16 | H17 | 108.6° | 109.5° |
C15 | C16 | H18 | 108.6° | 109.5° |
H15 | C15 | H16 | 109.5° | 109.4° |
C17 | C16 | H17 | 108.6° | 109.4° |
C17 | C16 | H18 | 108.6° | 109.5° |
C16 | C17 | O7 | 118.9° | 120.0° |
C16 | C17 | O8 | 118.5° | 120.0° |
H17 | C16 | H18 | 109.5° | 109.5° |
O7 | C17 | O8 | 122.6° | 120.0° |
C17 | O8 | H19 | 109.5° | 117.1° |
C18 | N3 | H20 | 120.2° | 120.0° |
N3 | C18 | C19 | 112.1° | 109.4° |
N3 | C18 | C20 | 111.9° | 109.5° |
N3 | C18 | H21 | 108.7° | 109.5° |
C18 | N3 | C14 | 119.6° | 119.9° |
H20 | N3 | C14 | 120.2° | 120.0° |
C19 | C18 | C20 | 108.6° | 109.5° |
C19 | C18 | H21 | 107.9° | 109.5° |
C18 | C19 | O9 | 120.9° | 120.0° |
C18 | C19 | N5 | 121.4° | 120.0° |
C20 | C18 | H21 | 107.5° | 109.5° |
C18 | C20 | C21 | 109.9° | 109.5° |
C18 | C20 | C22 | 110.2° | 109.4° |
C18 | C20 | H22 | 108.5° | 109.4° |
O9 | C19 | N5 | 117.6° | 120.0° |
C21 | C20 | C22 | 110.6° | 109.5° |
C21 | C20 | H22 | 108.8° | 109.5° |
C20 | C21 | H23 | 109.5° | 109.5° |
C20 | C21 | H24 | 109.5° | 109.4° |
C20 | C21 | H25 | 109.5° | 109.4° |
C22 | C20 | H22 | 108.8° | 109.5° |
C20 | C22 | H26 | 109.5° | 109.5° |
C20 | C22 | H27 | 109.5° | 109.4° |
C20 | C22 | H28 | 109.5° | 109.4° |
H23 | C21 | H24 | 109.5° | 109.5° |
H23 | C21 | H25 | 109.5° | 109.5° |
H24 | C21 | H25 | 109.4° | 109.5° |
H26 | C22 | H27 | 109.5° | 109.5° |
H26 | C22 | H28 | 109.4° | 109.5° |
H27 | C22 | H28 | 109.5° | 109.5° |
C24 | C23 | C26 | 117.1° | 109.5° |
C24 | C23 | H29 | 107.5° | 109.5° |
C24 | C23 | H30 | 107.5° | 109.5° |
C23 | C24 | C25 | 108.2° | 109.5° |
C23 | C24 | O15 | 110.0° | 109.5° |
C23 | C24 | H31 | 109.3° | 109.5° |
C26 | C23 | H29 | 107.5° | 109.4° |
C26 | C23 | H30 | 107.5° | 109.5° |
C23 | C26 | O12 | 117.1° | 120.0° |
C23 | C26 | N4 | 120.3° | 120.0° |
H29 | C23 | H30 | 109.5° | 109.5° |
C25 | C24 | O15 | 108.5° | 109.5° |
C25 | C24 | H31 | 110.0° | 109.5° |
C24 | C25 | O10 | 120.2° | 120.0° |
C24 | C25 | O11 | 115.6° | 120.0° |
O15 | C24 | H31 | 110.8° | 109.4° |
C24 | O15 | H43 | 109.5° | 114.0° |
O10 | C25 | O11 | 124.2° | 120.0° |
C25 | O11 | C35 | 122.4° | 117.0° |
O11 | C35 | C33 | 111.9° | 109.4° |
O11 | C35 | H39 | 108.9° | 109.4° |
O11 | C35 | H40 | 108.9° | 109.5° |
O12 | C26 | N4 | 122.6° | 120.0° |
C26 | N4 | C27 | 118.5° | 120.0° |
C26 | N4 | N5 | 120.8° | 120.0° |
C27 | N4 | N5 | 120.7° | 120.0° |
N4 | C27 | C34 | 117.8° | 109.4° |
N4 | C27 | H32 | 107.4° | 109.5° |
N4 | C27 | H33 | 107.4° | 109.4° |
N4 | N5 | H41 | 110.5° | 120.0° |
N4 | N5 | C19 | 138.9° | 120.0° |
C34 | C27 | H32 | 107.3° | 109.5° |
C34 | C27 | H33 | 107.3° | 109.5° |
C27 | C34 | O13 | 118.8° | 120.0° |
C27 | C34 | O14 | 116.5° | 120.0° |
H32 | C27 | H33 | 109.5° | 109.5° |
C29 | C28 | C33 | 120.2° | 120.0° |
C29 | C28 | H34 | 119.9° | 120.0° |
C28 | C29 | C30 | 120.3° | 120.0° |
C28 | C29 | H35 | 119.8° | 120.0° |
C33 | C28 | H34 | 119.9° | 120.0° |
C28 | C33 | C32 | 119.6° | 120.0° |
C28 | C33 | C35 | 119.8° | 120.0° |
C30 | C29 | H35 | 119.8° | 120.0° |
C29 | C30 | C31 | 119.8° | 120.0° |
C29 | C30 | H36 | 120.1° | 120.0° |
C31 | C30 | H36 | 120.1° | 120.0° |
C30 | C31 | C32 | 119.9° | 120.1° |
C30 | C31 | H37 | 120.1° | 120.0° |
C32 | C31 | H37 | 120.1° | 120.0° |
C31 | C32 | C33 | 120.2° | 120.0° |
C31 | C32 | H38 | 119.9° | 120.1° |
C33 | C32 | H38 | 119.9° | 120.0° |
C32 | C33 | C35 | 120.5° | 120.0° |
C33 | C35 | H39 | 108.8° | 109.5° |
C33 | C35 | H40 | 108.8° | 109.5° |
O13 | C34 | O14 | 124.7° | 120.0° |
C34 | O14 | H42 | 109.5° | 117.0° |
H39 | C35 | H40 | 109.5° | 109.5° |
H41 | N5 | C19 | 110.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | N1 | 177.9° | 179.8° |
O1 | C1 | O2 | C2 | 1.1° | 0.1° |
O1 | C1 | N1 | C9 | 0.9° | 4.9° |
O1 | C1 | N1 | H8 | 179.0° | 175.1° |
C1 | O2 | C2 | C3 | 170.3° | 180.0° |
C1 | O2 | C2 | H1 | 69.2° | 60.0° |
C1 | O2 | C2 | H2 | 49.7° | 60.0° |
O2 | C1 | N1 | C9 | 178.7° | 174.9° |
O2 | C1 | N1 | H8 | 1.3° | 5.2° |
O2 | C2 | C3 | H1 | 120.6° | 120.0° |
O2 | C2 | C3 | H2 | 120.6° | 120.1° |
O2 | C2 | H1 | H2 | 118.3° | 120.0° |
O2 | C2 | C3 | C4 | 0.5° | 89.9° |
O2 | C2 | C3 | C8 | 179.3° | 90.3° |
C2 | O2 | C1 | N1 | 176.9° | 179.7° |
C3 | C2 | H1 | H2 | 118.2° | 120.0° |
C2 | C3 | C4 | C8 | 179.8° | 179.8° |
C2 | C3 | C4 | C5 | 179.9° | 180.0° |
C2 | C3 | C4 | H3 | 0.1° | 0.0° |
C2 | C3 | C8 | C7 | 179.7° | 179.8° |
C2 | C3 | C8 | H7 | 0.3° | 0.1° |
H1 | C2 | C3 | C4 | 120.0° | 30.0° |
H1 | C2 | C3 | C8 | 60.1° | 149.8° |
H2 | C2 | C3 | C4 | 121.1° | 150.0° |
H2 | C2 | C3 | C8 | 58.7° | 29.8° |
C3 | C4 | C5 | H3 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.1° | 0.1° |
C3 | C4 | C5 | H4 | 179.9° | 180.0° |
C4 | C3 | C8 | C7 | 0.1° | 0.4° |
C4 | C3 | C8 | H7 | 179.9° | 179.7° |
C8 | C3 | C4 | C5 | 0.0° | 0.2° |
C8 | C3 | C4 | H3 | 180.0° | 179.8° |
C3 | C8 | C7 | C6 | 0.2° | 0.4° |
C3 | C8 | C7 | H7 | 180.0° | 179.8° |
C3 | C8 | C7 | H6 | 179.9° | 179.7° |
C4 | C5 | C6 | H4 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.0° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
H3 | C4 | C5 | C6 | 179.9° | 180.0° |
H3 | C4 | C5 | H4 | 0.1° | 0.1° |
C5 | C6 | C7 | H5 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 0.1° | 0.1° |
C5 | C6 | C7 | H6 | 179.9° | 180.0° |
H4 | C5 | C6 | C7 | 180.0° | 180.0° |
H4 | C5 | C6 | H5 | 0.0° | 0.0° |
C6 | C7 | C8 | H6 | 180.0° | 179.9° |
C6 | C7 | C8 | H7 | 179.8° | 179.8° |
H5 | C6 | C7 | C8 | 179.9° | 179.8° |
H5 | C6 | C7 | H6 | 0.1° | 0.1° |
H6 | C7 | C8 | H7 | 0.1° | 0.1° |
C9 | N1 | H8 | C1 | 180.0° | 180.0° |
N1 | C9 | C10 | C11 | 123.3° | 120.0° |
N1 | C9 | C10 | H9 | 120.0° | 120.1° |
N1 | C9 | C11 | H9 | 118.1° | 120.1° |
N1 | C9 | C10 | O3 | 36.3° | 0.0° |
N1 | C9 | C11 | C12 | 66.5° | 64.1° |
N1 | C9 | C11 | H10 | 54.0° | 55.9° |
N1 | C9 | C11 | H11 | 173.2° | 175.9° |
N1 | C9 | C10 | N2 | 142.1° | 180.0° |
H8 | N1 | C9 | C10 | 76.7° | 94.2° |
H8 | N1 | C9 | C11 | 46.3° | 25.8° |
H8 | N1 | C9 | H9 | 163.8° | 145.8° |
C10 | C9 | C11 | H9 | 116.6° | 119.9° |
C9 | C10 | O3 | N2 | 178.2° | 180.0° |
C10 | C9 | C11 | C12 | 168.2° | 175.9° |
C10 | C9 | C11 | H10 | 71.4° | 64.1° |
C10 | C9 | C11 | H11 | 47.8° | 55.9° |
C9 | C10 | N2 | C13 | 177.9° | 180.0° |
C9 | C10 | N2 | H13 | 2.1° | 0.0° |
C10 | C9 | N1 | C1 | 103.3° | 85.8° |
C11 | C9 | C10 | O3 | 87.1° | 120.0° |
C9 | C11 | C12 | H10 | 120.4° | 120.0° |
C9 | C11 | C12 | H11 | 120.4° | 119.9° |
C9 | C11 | H10 | H11 | 118.8° | 120.0° |
C9 | C11 | C12 | O4 | 46.8° | 5.7° |
C9 | C11 | C12 | O5 | 133.3° | 174.2° |
C11 | C9 | N1 | C1 | 133.8° | 154.2° |
C11 | C9 | C10 | N2 | 94.6° | 60.0° |
H9 | C9 | C10 | O3 | 156.3° | 120.0° |
H9 | C9 | C11 | C12 | 51.6° | 55.9° |
H9 | C9 | C11 | H10 | 172.0° | 176.0° |
H9 | C9 | C11 | H11 | 68.8° | 64.0° |
H9 | C9 | N1 | C1 | 16.3° | 34.2° |
H9 | C9 | C10 | N2 | 22.1° | 59.9° |
O3 | C10 | N2 | C13 | 3.8° | 0.0° |
O3 | C10 | N2 | H13 | 176.2° | 180.0° |
C12 | C11 | H10 | H11 | 118.7° | 120.0° |
C11 | C12 | O4 | O5 | 179.8° | 180.0° |
C11 | C12 | O5 | H12 | 179.8° | 179.9° |
H10 | C11 | C12 | O4 | 167.2° | 125.8° |
H10 | C11 | C12 | O5 | 12.9° | 54.2° |
H11 | C11 | C12 | O4 | 73.6° | 114.2° |
H11 | C11 | C12 | O5 | 106.3° | 65.8° |
O4 | C12 | O5 | H12 | 0.0° | 0.1° |
C13 | N2 | H13 | C10 | 180.0° | 180.0° |
N2 | C13 | C14 | C15 | 120.0° | 120.0° |
N2 | C13 | C14 | H14 | 119.0° | 120.0° |
N2 | C13 | C15 | H14 | 122.9° | 120.0° |
N2 | C13 | C14 | O6 | 17.7° | 0.0° |
N2 | C13 | C15 | C16 | 55.1° | 65.0° |
N2 | C13 | C15 | H15 | 65.6° | 55.1° |
N2 | C13 | C15 | H16 | 175.8° | 175.0° |
N2 | C13 | C14 | N3 | 161.4° | 180.0° |
H13 | N2 | C13 | C14 | 51.8° | 25.0° |
H13 | N2 | C13 | C15 | 67.6° | 95.0° |
H13 | N2 | C13 | H14 | 170.1° | 145.0° |
C14 | C13 | C15 | H14 | 121.1° | 120.0° |
C13 | C14 | O6 | N3 | 179.1° | 180.0° |
C14 | C13 | C15 | C16 | 171.2° | 175.0° |
C14 | C13 | C15 | H15 | 50.4° | 64.9° |
C14 | C13 | C15 | H16 | 68.2° | 55.0° |
C13 | C14 | N3 | C18 | 179.5° | 180.0° |
C13 | C14 | N3 | H20 | 0.5° | 0.0° |
C14 | C13 | N2 | C10 | 128.2° | 155.0° |
C15 | C13 | C14 | O6 | 102.3° | 120.0° |
C13 | C15 | C16 | H15 | 120.7° | 120.1° |
C13 | C15 | C16 | H16 | 120.7° | 120.0° |
C13 | C15 | H15 | H16 | 117.9° | 120.0° |
C13 | C15 | C16 | C17 | 169.8° | 180.0° |
C13 | C15 | C16 | H17 | 49.3° | 60.0° |
C13 | C15 | C16 | H18 | 69.7° | 60.0° |
C15 | C13 | N2 | C10 | 112.3° | 85.0° |
C15 | C13 | C14 | N3 | 78.6° | 60.0° |
H14 | C13 | C14 | O6 | 136.7° | 120.0° |
H14 | C13 | C15 | C16 | 67.7° | 55.0° |
H14 | C13 | C15 | H15 | 171.6° | 175.0° |
H14 | C13 | C15 | H16 | 52.9° | 65.0° |
H14 | C13 | N2 | C10 | 9.9° | 35.0° |
H14 | C13 | C14 | N3 | 42.5° | 60.0° |
O6 | C14 | N3 | C18 | 0.4° | 0.0° |
O6 | C14 | N3 | H20 | 179.6° | 180.0° |
C16 | C15 | H15 | H16 | 117.9° | 119.9° |
C15 | C16 | C17 | H17 | 120.5° | 120.0° |
C15 | C16 | C17 | H18 | 120.5° | 120.0° |
C15 | C16 | H17 | H18 | 118.4° | 120.0° |
C15 | C16 | C17 | O7 | 45.6° | 0.0° |
C15 | C16 | C17 | O8 | 135.0° | 180.0° |
H15 | C15 | C16 | C17 | 69.5° | 59.9° |
H15 | C15 | C16 | H17 | 169.9° | 179.9° |
H15 | C15 | C16 | H18 | 51.0° | 60.1° |
H16 | C15 | C16 | C17 | 49.1° | 60.0° |
H16 | C15 | C16 | H17 | 71.4° | 60.0° |
H16 | C15 | C16 | H18 | 169.7° | 180.0° |
C17 | C16 | H17 | H18 | 118.4° | 120.0° |
C16 | C17 | O7 | O8 | 179.5° | 180.0° |
C16 | C17 | O8 | H19 | 179.5° | 180.0° |
H17 | C16 | C17 | O7 | 166.1° | 120.0° |
H17 | C16 | C17 | O8 | 14.4° | 60.0° |
H18 | C16 | C17 | O7 | 74.9° | 120.0° |
H18 | C16 | C17 | O8 | 104.5° | 60.0° |
O7 | C17 | O8 | H19 | 0.0° | 0.0° |
C18 | N3 | H20 | C14 | 180.0° | 180.0° |
N3 | C18 | C19 | C20 | 124.1° | 120.0° |
N3 | C18 | C19 | H21 | 119.6° | 120.0° |
N3 | C18 | C20 | H21 | 119.2° | 120.0° |
N3 | C18 | C19 | O9 | 31.4° | 18.2° |
N3 | C18 | C20 | C21 | 67.9° | 64.7° |
N3 | C18 | C20 | C22 | 54.3° | 55.3° |
N3 | C18 | C20 | H22 | 173.3° | 175.3° |
N3 | C18 | C19 | N5 | 153.1° | 161.9° |
H20 | N3 | C18 | C19 | 75.7° | 25.0° |
H20 | N3 | C18 | C20 | 46.5° | 95.0° |
H20 | N3 | C18 | H21 | 165.1° | 145.0° |
C19 | C18 | C20 | H21 | 116.5° | 120.0° |
C18 | C19 | O9 | N5 | 175.7° | 179.9° |
C19 | C18 | C20 | C21 | 167.9° | 175.3° |
C19 | C18 | C20 | C22 | 69.9° | 64.6° |
C19 | C18 | C20 | H22 | 49.0° | 55.3° |
C18 | C19 | N5 | N4 | 174.4° | 175.0° |
C18 | C19 | N5 | H41 | 5.6° | 4.9° |
C19 | C18 | N3 | C14 | 104.3° | 155.0° |
C20 | C18 | C19 | O9 | 92.7° | 101.8° |
C18 | C20 | C21 | C22 | 121.9° | 120.0° |
C18 | C20 | C21 | H22 | 118.7° | 119.9° |
C18 | C20 | C22 | H22 | 118.8° | 119.9° |
C18 | C20 | C21 | H23 | 180.0° | 67.8° |
C18 | C20 | C21 | H24 | 60.0° | 172.2° |
C18 | C20 | C21 | H25 | 60.0° | 52.2° |
C18 | C20 | C22 | H26 | 180.0° | 60.0° |
C18 | C20 | C22 | H27 | 60.0° | 180.0° |
C18 | C20 | C22 | H28 | 60.0° | 60.1° |
C20 | C18 | C19 | N5 | 82.7° | 78.1° |
C20 | C18 | N3 | C14 | 133.5° | 85.0° |
H21 | C18 | C19 | O9 | 151.0° | 138.1° |
H21 | C18 | C20 | C21 | 51.4° | 55.3° |
H21 | C18 | C20 | C22 | 173.5° | 175.3° |
H21 | C18 | C20 | H22 | 67.5° | 64.7° |
H21 | C18 | C19 | N5 | 33.5° | 41.9° |
H21 | C18 | N3 | C14 | 14.9° | 35.0° |
O9 | C19 | N5 | N4 | 1.3° | 5.0° |
O9 | C19 | N5 | H41 | 178.8° | 175.1° |
C21 | C20 | C22 | H22 | 119.5° | 120.1° |
C20 | C21 | H23 | H24 | 120.0° | 120.0° |
C20 | C21 | H23 | H25 | 120.0° | 120.0° |
C20 | C21 | H24 | H25 | 120.0° | 119.9° |
C21 | C20 | C22 | H26 | 58.3° | 180.0° |
C21 | C20 | C22 | H27 | 61.8° | 60.0° |
C21 | C20 | C22 | H28 | 178.2° | 59.9° |
C22 | C20 | C21 | H23 | 58.1° | 52.2° |
C22 | C20 | C21 | H24 | 178.1° | 67.8° |
C22 | C20 | C21 | H25 | 61.9° | 172.2° |
C20 | C22 | H26 | H27 | 120.0° | 120.0° |
C20 | C22 | H26 | H28 | 120.0° | 120.0° |
C20 | C22 | H27 | H28 | 120.0° | 119.9° |
H22 | C20 | C21 | H23 | 61.3° | 172.3° |
H22 | C20 | C21 | H24 | 58.7° | 52.2° |
H22 | C20 | C21 | H25 | 178.6° | 67.7° |
H22 | C20 | C22 | H26 | 61.2° | 59.9° |
H22 | C20 | C22 | H27 | 178.8° | 60.1° |
H22 | C20 | C22 | H28 | 58.8° | 180.0° |
H23 | C21 | H24 | H25 | 120.0° | 120.0° |
H26 | C22 | H27 | H28 | 120.0° | 120.1° |
C24 | C23 | C26 | H29 | 121.1° | 120.0° |
C24 | C23 | C26 | H30 | 121.1° | 120.1° |
C24 | C23 | H29 | H30 | 116.5° | 120.0° |
C23 | C24 | C25 | O15 | 119.4° | 120.1° |
C23 | C24 | C25 | H31 | 119.3° | 120.0° |
C23 | C24 | O15 | H31 | 121.0° | 120.0° |
C23 | C24 | C25 | O10 | 76.6° | 115.1° |
C23 | C24 | C25 | O11 | 103.4° | 65.0° |
C24 | C23 | C26 | O12 | 47.2° | 0.0° |
C24 | C23 | C26 | N4 | 133.7° | 180.0° |
C23 | C24 | O15 | H43 | 100.4° | 60.0° |
C26 | C23 | H29 | H30 | 116.5° | 120.0° |
C26 | C23 | C24 | C25 | 179.8° | 175.0° |
C26 | C23 | C24 | O15 | 61.8° | 65.0° |
C26 | C23 | C24 | H31 | 60.1° | 55.0° |
C23 | C26 | O12 | N4 | 179.0° | 180.0° |
C23 | C26 | N4 | C27 | 178.6° | 180.0° |
C23 | C26 | N4 | N5 | 0.6° | 0.0° |
H29 | C23 | C24 | C25 | 59.1° | 65.0° |
H29 | C23 | C24 | O15 | 59.3° | 55.0° |
H29 | C23 | C24 | H31 | 178.8° | 175.0° |
H29 | C23 | C26 | O12 | 168.3° | 120.0° |
H29 | C23 | C26 | N4 | 12.6° | 60.0° |
H30 | C23 | C24 | C25 | 58.7° | 55.0° |
H30 | C23 | C24 | O15 | 177.1° | 175.0° |
H30 | C23 | C24 | H31 | 61.0° | 65.0° |
H30 | C23 | C26 | O12 | 73.9° | 120.0° |
H30 | C23 | C26 | N4 | 105.2° | 60.0° |
C25 | C24 | O15 | H31 | 120.8° | 120.0° |
C24 | C25 | O10 | O11 | 179.9° | 180.0° |
C24 | C25 | O11 | C35 | 180.0° | 180.0° |
C25 | C24 | O15 | H43 | 17.9° | 60.1° |
O15 | C24 | C25 | O10 | 42.8° | 5.0° |
O15 | C24 | C25 | O11 | 137.3° | 175.0° |
H31 | C24 | C25 | O10 | 164.1° | 125.0° |
H31 | C24 | C25 | O11 | 15.9° | 55.0° |
H31 | C24 | O15 | H43 | 138.7° | 180.0° |
O10 | C25 | O11 | C35 | 0.1° | 0.0° |
C25 | O11 | C35 | C33 | 176.3° | 180.0° |
C25 | O11 | C35 | H39 | 63.4° | 60.0° |
C25 | O11 | C35 | H40 | 55.9° | 60.0° |
O11 | C35 | C33 | C28 | 133.0° | 90.0° |
O11 | C35 | C33 | C32 | 47.4° | 90.1° |
O11 | C35 | C33 | H39 | 120.4° | 119.9° |
O11 | C35 | C33 | H40 | 120.4° | 120.0° |
O11 | C35 | H39 | H40 | 118.9° | 120.0° |
O12 | C26 | N4 | C27 | 0.4° | 0.0° |
O12 | C26 | N4 | N5 | 179.6° | 180.0° |
C26 | N4 | C27 | N5 | 179.2° | 180.0° |
C26 | N4 | C27 | C34 | 124.1° | 90.0° |
C26 | N4 | C27 | H32 | 114.7° | 150.0° |
C26 | N4 | C27 | H33 | 3.0° | 30.0° |
C26 | N4 | N5 | H41 | 101.9° | 74.9° |
C26 | N4 | N5 | C19 | 78.1° | 105.0° |
N4 | C27 | C34 | H32 | 121.2° | 120.0° |
N4 | C27 | C34 | H33 | 121.2° | 120.0° |
N4 | C27 | H32 | H33 | 116.2° | 120.0° |
N4 | C27 | C34 | O13 | 38.7° | 0.0° |
N4 | C27 | C34 | O14 | 141.9° | 180.0° |
C27 | N4 | N5 | H41 | 77.3° | 105.0° |
C27 | N4 | N5 | C19 | 102.7° | 75.0° |
N5 | N4 | C27 | C34 | 56.6° | 90.0° |
N5 | N4 | C27 | H32 | 64.6° | 30.0° |
N5 | N4 | C27 | H33 | 177.8° | 150.0° |
N4 | N5 | H41 | C19 | 180.0° | 179.9° |
C34 | C27 | H32 | H33 | 116.2° | 120.1° |
C27 | C34 | O13 | O14 | 179.3° | 180.0° |
C27 | C34 | O14 | H42 | 179.3° | 180.0° |
H32 | C27 | C34 | O13 | 159.9° | 120.0° |
H32 | C27 | C34 | O14 | 20.7° | 60.0° |
H33 | C27 | C34 | O13 | 82.5° | 120.0° |
H33 | C27 | C34 | O14 | 96.9° | 60.0° |
C29 | C28 | C33 | H34 | 180.0° | 179.7° |
C28 | C29 | C30 | H35 | 180.0° | 180.0° |
C28 | C29 | C30 | C31 | 0.1° | 0.1° |
C28 | C29 | C30 | H36 | 179.9° | 180.0° |
C29 | C28 | C33 | C32 | 0.1° | 0.0° |
C29 | C28 | C33 | C35 | 179.5° | 179.9° |
C33 | C28 | C29 | C30 | 0.0° | 0.0° |
C33 | C28 | C29 | H35 | 180.0° | 180.0° |
C28 | C33 | C32 | C31 | 0.0° | 0.0° |
C28 | C33 | C32 | C35 | 179.6° | 179.9° |
C28 | C33 | C32 | H38 | 180.0° | 180.0° |
C28 | C33 | C35 | H39 | 106.6° | 29.9° |
C28 | C33 | C35 | H40 | 12.6° | 150.0° |
H34 | C28 | C29 | C30 | 180.0° | 179.7° |
H34 | C28 | C29 | H35 | 0.0° | 0.3° |
H34 | C28 | C33 | C32 | 180.0° | 179.7° |
H34 | C28 | C33 | C35 | 0.4° | 0.2° |
C29 | C30 | C31 | H36 | 180.0° | 180.0° |
C29 | C30 | C31 | C32 | 0.2° | 0.1° |
C29 | C30 | C31 | H37 | 179.8° | 180.0° |
H35 | C29 | C30 | C31 | 179.9° | 180.0° |
H35 | C29 | C30 | H36 | 0.1° | 0.0° |
C30 | C31 | C32 | H37 | 180.0° | 179.9° |
C30 | C31 | C32 | C33 | 0.1° | 0.0° |
C30 | C31 | C32 | H38 | 179.9° | 179.9° |
H36 | C30 | C31 | C32 | 179.9° | 180.0° |
H36 | C30 | C31 | H37 | 0.2° | 0.0° |
C31 | C32 | C33 | H38 | 180.0° | 180.0° |
C31 | C32 | C33 | C35 | 179.6° | 179.9° |
H37 | C31 | C32 | C33 | 179.9° | 180.0° |
H37 | C31 | C32 | H38 | 0.2° | 0.0° |
C32 | C33 | C35 | H39 | 73.0° | 150.0° |
C32 | C33 | C35 | H40 | 167.8° | 29.9° |
H38 | C32 | C33 | C35 | 0.4° | 0.1° |
C33 | C35 | H39 | H40 | 118.9° | 120.1° |
O13 | C34 | O14 | H42 | 0.0° | 0.0° |