オセルタミビル

オセルタミビル

- 野中 孝昌 の投稿
返信数: 0

\tdplotsetmaincoords{-6}{0}\begin{tikzpicture}[scale=1,tdplot_main_coords,rotate=160,declare function = {opc=0.9;Cvdw=1.70 cm; Nvdw=1.55 cm; Ovdw=1.52 cm; Hvdw=1.20 cm; Bvdw=1.92 cm; Clvdw=1.75 cm; Fvdw=1.47 cm; Svdw=1.80 cm; Pvdw=1.80cm; Brvdw=1.85 cm; Ivdw=1.98 cm; Ptvdw=1.75 cm; Mgvdw=0.86 cm;vdw=1/5; lw=3;_cell.entry_id = oseltamivir_914529;_cell.length_a = 23.784;_cell.length_b = 24.411;_cell.length_c = 7.398;_cell.angle_alpha = 90.00;_cell.angle_beta = 90.00;_cell.angle_gamma = 90.00;_symmetry.space_group_name_H-M = 'P 21 21 2';x0=0.916373; y0=5.988059; z0=5.727412;}]\coordinate (C1) at (1.235-x0, 8.152-y0, 5.469-z0);\coordinate (N1) at (0.771-x0, 9.488-y0, 5.900-z0);\coordinate (N2) at (-1.139-x0, 7.484-y0, 5.271-z0);\coordinate (C2) at (0.166-x0, 7.092-y0, 5.764-z0);\coordinate (C3) at (0.608-x0, 5.769-y0, 5.181-z0);\coordinate (C4) at (2.017-x0, 5.456-y0, 5.537-z0);\coordinate (C5) at (2.894-x0, 6.376-y0, 5.967-z0);\coordinate (C6) at (2.552-x0, 7.808-y0, 6.133-z0);\coordinate (C7) at (-0.345-x0, 3.537-y0, 4.942-z0);\coordinate (C8) at (-0.906-x0, 2.500-y0, 5.889-z0);\coordinate (C9) at (-0.012-x0, 2.258-y0, 7.086-z0);\coordinate (O9) at (-0.279-x0, 4.781-y0, 5.685-z0);\coordinate (C10) at (-1.127-x0, 3.728-y0, 3.635-z0);\coordinate (O10) at (4.568-x0, 4.711-y0, 6.355-z0);\coordinate (C11) at (-2.523-x0, 4.191-y0, 3.821-z0);\coordinate (O11) at (5.098-x0, 6.878-y0, 6.645-z0);\coordinate (C12) at (4.260-x0, 5.890-y0, 6.325-z0);\coordinate (O12) at (-2.260-x0, 7.284-y0, 7.227-z0);\coordinate (C13) at (6.469-x0, 6.427-y0, 6.930-z0);\coordinate (C14) at (7.261-x0, 7.626-y0, 7.361-z0);\coordinate (C15) at (-2.270-x0, 7.530-y0, 6.015-z0);\coordinate (C16) at (-3.515-x0, 7.853-y0, 5.267-z0);\coordinate (H2) at (-1.201-x0, 7.711-y0, 4.422-z0);\coordinate (H4) at (2.312-x0, 4.558-y0, 5.455-z0);\coordinate (H7) at (0.590-x0, 3.269-y0, 4.706-z0);\coordinate (H1A) at (0.416-x0, 9.432-y0, 6.736-z0);\coordinate (H1B) at (0.138-x0, 9.791-y0, 5.321-z0);\coordinate (H1C) at (1.475-x0, 10.065-y0, 5.907-z0);\coordinate (H1D) at (1.382-x0, 8.178-y0, 4.480-z0);\coordinate (H2A) at (0.102-x0, 6.986-y0, 6.757-z0);\coordinate (H3A) at (0.523-x0, 5.807-y0, 4.186-z0);\coordinate (H6A) at (3.270-x0, 8.363-y0, 5.739-z0);\coordinate (H6B) at (2.497-x0, 8.021-y0, 7.098-z0);\coordinate (H8A) at (-1.796-x0, 2.795-y0, 6.205-z0);\coordinate (H8B) at (-1.027-x0, 1.648-y0, 5.400-z0);\coordinate (H9A) at (0.837-x0, 1.867-y0, 6.788-z0);\coordinate (H9B) at (-0.454-x0, 1.643-y0, 7.707-z0);\coordinate (H9C) at (0.164-x0, 3.110-y0, 7.540-z0);\coordinate (H10A) at (-0.647-x0, 4.387-y0, 3.072-z0);\coordinate (H10B) at (-1.142-x0, 2.868-y0, 3.146-z0);\coordinate (H11A) at (-3.061-x0, 3.464-y0, 4.203-z0);\coordinate (H11B) at (-2.899-x0, 4.453-y0, 2.955-z0);\coordinate (H11C) at (-2.535-x0, 4.960-y0, 4.428-z0);\coordinate (H13A) at (6.871-x0, 6.025-y0, 6.120-z0);\coordinate (H13B) at (6.462-x0, 5.746-y0, 7.649-z0);\coordinate (H14A) at (7.230-x0, 8.307-y0, 6.657-z0);\coordinate (H14B) at (8.191-x0, 7.362-y0, 7.521-z0);\coordinate (H14C) at (6.878-x0, 7.990-y0, 8.186-z0);\coordinate (H16A) at (-4.027-x0, 7.030-y0, 5.115-z0);\coordinate (H16B) at (-3.282-x0, 8.256-y0, 4.405-z0);\coordinate (H16C) at (-4.055-x0, 8.480-y0, 5.789-z0);\foreach \labelx /\labely in {C1/H1D, C2/H2A, C3/H3A, C4/H4, C6/H6A, C6/H6B, C7/H7, C8/H8A, C8/H8B, C9/H9A, C9/H9B, C9/H9C, C10/H10A, C10/H10B, C11/H11A, C11/H11B, C11/H11C, C13/H13A, C13/H13B, C14/H14A, C14/H14B, C14/H14C, C16/H16A, C16/H16B, C16/H16C, N1/H1A, N1/H1B, N1/H1C, N2/H2} \draw[line width = lw, Pink1] (\labelx) -- (\labely);\draw[line width = lw, gray] (C9) -- (C8) -- (C7) -- (C10) -- (C11);\draw[line width = lw, gray] (C7) -- (O9) -- (C3) -- (C2) -- (C1) -- (C6) -- (C5) -- (C12);\draw[line width = lw, gray] (C3) -- (C4);\draw[line width = lw, gray] (C1) -- (N1);\draw[line width = lw, gray] (C2) -- (N2);\draw[line width = lw, gray] (C15) -- (C16);\draw[line width = lw, gray] (O11) -- (C13) -- (C14);\draw[line width = lw, green] (N2) -- (C15) -- (O12);\draw[line width = lw, green] (O10) -- (C12) -- (O11);\foreach \labelx /\labely in {C4/C5}{\draw[line width = lw, cyan] (\labelx) to [bend left] (\labely);\draw[line width = lw, cyan] (\labelx) to [bend right] (\labely);}\foreach \label in {H2, H4, H7, H1A, H1B, H1C, H1D, H2A, H3A, H6A, H6B, H8A, H8B, H9A, H9B, H9C, H10A, H10B, H11A, H11B, H11C, H13A, H13B, H14A, H14B, H14C, H16A, H16B, H16C} \shade[ball color = white, opacity=opc] (\label) circle (vdw*Hvdw);\foreach \label in {O9, O10, O11, O12} \shade[ball color = red, opacity=opc] (\label) circle (vdw*Ovdw);\foreach \label in {C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16} \shade[ball color = black, opacity=opc] (\label) circle (vdw*Cvdw);\foreach \label in {N1,N2} \shade[ball color = blue, opacity=opc] (\label) circle (vdw*Nvdw);\shade[ball color = red, opacity=opc] (O12) circle (vdw*Ovdw);\foreach \label in {H1A, H2A, H6B, H14C} \shade[ball color = white, opacity=opc] (\label) circle (vdw*Hvdw);\end{tikzpicture}

\tdplotsetmaincoords{-6}{0}
\begin{tikzpicture}[scale=1,tdplot_main_coords,rotate=160,
declare function = {
opc=0.9;
Cvdw=1.70 cm; Nvdw=1.55 cm; Ovdw=1.52 cm; Hvdw=1.20 cm; Bvdw=1.92 cm; Clvdw=1.75 cm; Fvdw=1.47 cm; Svdw=1.80 cm; Pvdw=1.80cm; Brvdw=1.85 cm; Ivdw=1.98 cm; Ptvdw=1.75 cm; Mgvdw=0.86 cm;
vdw=1/5; lw=3;
_cell.entry_id = oseltamivir_914529;
_cell.length_a = 23.784;
_cell.length_b = 24.411;
_cell.length_c = 7.398;
_cell.angle_alpha = 90.00;
_cell.angle_beta = 90.00;
_cell.angle_gamma = 90.00;
_symmetry.space_group_name_H-M = 'P 21 21 2';
x0=0.916373; y0=5.988059; z0=5.727412;
}]
\coordinate (C1) at (1.235-x0, 8.152-y0, 5.469-z0);
\coordinate (N1) at (0.771-x0, 9.488-y0, 5.900-z0);
\coordinate (N2) at (-1.139-x0, 7.484-y0, 5.271-z0);
\coordinate (C2) at (0.166-x0, 7.092-y0, 5.764-z0);
\coordinate (C3) at (0.608-x0, 5.769-y0, 5.181-z0);
\coordinate (C4) at (2.017-x0, 5.456-y0, 5.537-z0);
\coordinate (C5) at (2.894-x0, 6.376-y0, 5.967-z0);
\coordinate (C6) at (2.552-x0, 7.808-y0, 6.133-z0);
\coordinate (C7) at (-0.345-x0, 3.537-y0, 4.942-z0);
\coordinate (C8) at (-0.906-x0, 2.500-y0, 5.889-z0);
\coordinate (C9) at (-0.012-x0, 2.258-y0, 7.086-z0);
\coordinate (O9) at (-0.279-x0, 4.781-y0, 5.685-z0);
\coordinate (C10) at (-1.127-x0, 3.728-y0, 3.635-z0);
\coordinate (O10) at (4.568-x0, 4.711-y0, 6.355-z0);
\coordinate (C11) at (-2.523-x0, 4.191-y0, 3.821-z0);
\coordinate (O11) at (5.098-x0, 6.878-y0, 6.645-z0);
\coordinate (C12) at (4.260-x0, 5.890-y0, 6.325-z0);
\coordinate (O12) at (-2.260-x0, 7.284-y0, 7.227-z0);
\coordinate (C13) at (6.469-x0, 6.427-y0, 6.930-z0);
\coordinate (C14) at (7.261-x0, 7.626-y0, 7.361-z0);
\coordinate (C15) at (-2.270-x0, 7.530-y0, 6.015-z0);
\coordinate (C16) at (-3.515-x0, 7.853-y0, 5.267-z0);
\coordinate (H2) at (-1.201-x0, 7.711-y0, 4.422-z0);
\coordinate (H4) at (2.312-x0, 4.558-y0, 5.455-z0);
\coordinate (H7) at (0.590-x0, 3.269-y0, 4.706-z0);
\coordinate (H1A) at (0.416-x0, 9.432-y0, 6.736-z0);
\coordinate (H1B) at (0.138-x0, 9.791-y0, 5.321-z0);
\coordinate (H1C) at (1.475-x0, 10.065-y0, 5.907-z0);
\coordinate (H1D) at (1.382-x0, 8.178-y0, 4.480-z0);
\coordinate (H2A) at (0.102-x0, 6.986-y0, 6.757-z0);
\coordinate (H3A) at (0.523-x0, 5.807-y0, 4.186-z0);
\coordinate (H6A) at (3.270-x0, 8.363-y0, 5.739-z0);
\coordinate (H6B) at (2.497-x0, 8.021-y0, 7.098-z0);
\coordinate (H8A) at (-1.796-x0, 2.795-y0, 6.205-z0);
\coordinate (H8B) at (-1.027-x0, 1.648-y0, 5.400-z0);
\coordinate (H9A) at (0.837-x0, 1.867-y0, 6.788-z0);
\coordinate (H9B) at (-0.454-x0, 1.643-y0, 7.707-z0);
\coordinate (H9C) at (0.164-x0, 3.110-y0, 7.540-z0);
\coordinate (H10A) at (-0.647-x0, 4.387-y0, 3.072-z0);
\coordinate (H10B) at (-1.142-x0, 2.868-y0, 3.146-z0);
\coordinate (H11A) at (-3.061-x0, 3.464-y0, 4.203-z0);
\coordinate (H11B) at (-2.899-x0, 4.453-y0, 2.955-z0);
\coordinate (H11C) at (-2.535-x0, 4.960-y0, 4.428-z0);
\coordinate (H13A) at (6.871-x0, 6.025-y0, 6.120-z0);
\coordinate (H13B) at (6.462-x0, 5.746-y0, 7.649-z0);
\coordinate (H14A) at (7.230-x0, 8.307-y0, 6.657-z0);
\coordinate (H14B) at (8.191-x0, 7.362-y0, 7.521-z0);
\coordinate (H14C) at (6.878-x0, 7.990-y0, 8.186-z0);
\coordinate (H16A) at (-4.027-x0, 7.030-y0, 5.115-z0);
\coordinate (H16B) at (-3.282-x0, 8.256-y0, 4.405-z0);
\coordinate (H16C) at (-4.055-x0, 8.480-y0, 5.789-z0);
\foreach \labelx /\labely in {C1/H1D, C2/H2A, C3/H3A, C4/H4, C6/H6A, C6/H6B, C7/H7, C8/H8A, C8/H8B, C9/H9A, C9/H9B, C9/H9C, C10/H10A, C10/H10B, C11/H11A, C11/H11B, C11/H11C, C13/H13A, C13/H13B, C14/H14A, C14/H14B, C14/H14C, C16/H16A, C16/H16B, C16/H16C, N1/H1A, N1/H1B, N1/H1C, N2/H2}
 \draw[line width = lw, Pink1] (\labelx) -- (\labely);
\draw[line width = lw, gray] (C9) -- (C8) -- (C7) -- (C10) -- (C11);
\draw[line width = lw, gray] (C7) -- (O9) -- (C3) -- (C2) -- (C1) -- (C6) -- (C5) -- (C12);
\draw[line width = lw, gray] (C3) -- (C4);
\draw[line width = lw, gray] (C1) -- (N1);
\draw[line width = lw, gray] (C2) -- (N2);
\draw[line width = lw, gray] (C15) -- (C16);
\draw[line width = lw, gray] (O11) -- (C13) -- (C14);
\draw[line width = lw, green] (N2) -- (C15) -- (O12);
\draw[line width = lw, green] (O10) -- (C12) -- (O11);
\foreach \labelx /\labely in {C4/C5}{
\draw[line width = lw, cyan] (\labelx) to [bend left] (\labely);
\draw[line width = lw, cyan] (\labelx) to [bend right] (\labely);
}
\foreach \label in {H2, H4, H7, H1A, H1B, H1C, H1D, H2A, H3A, H6A, H6B, H8A, H8B, H9A, H9B, H9C, H10A, H10B, H11A, H11B, H11C, H13A, H13B, H14A, H14B, H14C, H16A, H16B, H16C}
 \shade[ball color = white, opacity=opc] (\label) circle (vdw*Hvdw);
\foreach \label in {O9, O10, O11, O12}
 \shade[ball color = red, opacity=opc] (\label) circle (vdw*Ovdw);
\foreach \label in {C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16}
 \shade[ball color = black, opacity=opc] (\label) circle (vdw*Cvdw);
\foreach \label in {N1,N2}
 \shade[ball color = blue, opacity=opc] (\label) circle (vdw*Nvdw);
\shade[ball color = red, opacity=opc] (O12) circle (vdw*Ovdw);
\foreach \label in {H1A, H2A, H6B, H14C}
 \shade[ball color = white, opacity=opc] (\label) circle (vdw*Hvdw);
\end{tikzpicture}