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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PEX PEX '1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHOE' non-polymer 84 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEX
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PEX O7 O O -0.500 0.000 0.000 0.000
PEX C14 C C 0.000 -1.118 -0.547 -0.126
PEX C15 C CH2 0.000 -1.366 -1.502 -1.264
PEX H25 H H 0.000 -2.184 -1.126 -1.883
PEX H26 H H 0.000 -1.636 -2.482 -0.864
PEX C16 C CH2 0.000 -0.098 -1.626 -2.112
PEX H27 H H 0.000 0.719 -2.002 -1.491
PEX H28 H H 0.000 0.171 -0.646 -2.510
PEX C17 C CH2 0.000 -0.349 -2.597 -3.268
PEX H29 H H 0.000 -1.167 -2.221 -3.886
PEX H30 H H 0.000 -0.617 -3.577 -2.868
PEX C18 C CH2 0.000 0.918 -2.719 -4.115
PEX H31 H H 0.000 1.735 -3.094 -3.495
PEX H32 H H 0.000 1.186 -1.738 -4.513
PEX C19 C CH2 0.000 0.667 -3.690 -5.271
PEX H33 H H 0.000 -0.151 -3.314 -5.889
PEX H34 H H 0.000 0.398 -4.669 -4.871
PEX C20 C CH2 0.000 1.934 -3.813 -6.119
PEX H35 H H 0.000 2.751 -4.188 -5.498
PEX H36 H H 0.000 2.202 -2.832 -6.517
PEX C21 C CH2 0.000 1.683 -4.784 -7.274
PEX H37 H H 0.000 0.865 -4.408 -7.893
PEX H38 H H 0.000 1.414 -5.763 -6.874
PEX C22 C CH2 0.000 2.950 -4.907 -8.122
PEX H39 H H 0.000 3.767 -5.282 -7.502
PEX H40 H H 0.000 3.218 -3.926 -8.520
PEX C23 C CH3 0.000 2.698 -5.877 -9.278
PEX H43 H H 0.000 3.576 -5.966 -9.867
PEX H42 H H 0.000 2.438 -6.831 -8.893
PEX H41 H H 0.000 1.906 -5.515 -9.882
PEX O6 O O2 -0.500 -2.030 -0.300 0.694
PEX C2 C CH1 0.000 -1.858 0.638 1.851
PEX H3 H H 0.000 -0.804 0.624 2.160
PEX C1 C CH2 0.000 -2.219 2.058 1.412
PEX H1 H H 0.000 -1.665 2.310 0.505
PEX H2 H H 0.000 -1.954 2.762 2.204
PEX O3 O O2 0.000 -3.622 2.136 1.152
PEX P1 P P 0.000 -3.929 3.649 0.697
PEX O2 O OP -0.500 -3.657 4.570 1.828
PEX O8 O O2 0.000 -5.474 3.776 0.262
PEX C24 C CH2 0.000 -5.653 5.101 -0.239
PEX H44 H H 0.000 -4.994 5.258 -1.095
PEX H45 H H 0.000 -5.410 5.823 0.543
PEX C25 C CH2 0.000 -7.109 5.290 -0.674
PEX H46 H H 0.000 -7.377 4.513 -1.393
PEX H47 H H 0.000 -7.225 6.270 -1.139
PEX N1 N NH2 0.000 -7.986 5.196 0.501
PEX H49 H H 0.000 -8.641 4.428 0.591
PEX H48 H H 0.000 -7.943 5.899 1.230
PEX O1 O OP -0.500 -3.060 4.006 -0.451
PEX C3 C CH2 0.000 -2.723 0.240 3.048
PEX H4 H H 0.000 -2.446 0.879 3.889
PEX H5 H H 0.000 -2.497 -0.800 3.294
PEX O4 O O2 -0.500 -4.190 0.383 2.770
PEX C4 C C 0.000 -5.073 0.110 3.613
PEX O5 O O -0.500 -4.748 -0.301 4.749
PEX C5 C CH2 0.000 -6.528 0.280 3.261
PEX H6 H H 0.000 -6.772 -0.356 2.407
PEX H7 H H 0.000 -6.721 1.323 3.003
PEX C6 C CH2 0.000 -7.393 -0.119 4.458
PEX H8 H H 0.000 -7.148 0.517 5.311
PEX H9 H H 0.000 -7.198 -1.162 4.716
PEX C7 C CH2 0.000 -8.870 0.052 4.100
PEX H10 H H 0.000 -9.114 -0.585 3.247
PEX H11 H H 0.000 -9.063 1.095 3.841
PEX C8 C CH2 0.000 -9.735 -0.346 5.298
PEX H12 H H 0.000 -9.489 0.291 6.150
PEX H13 H H 0.000 -9.540 -1.389 5.556
PEX C9 C CH2 0.000 -11.213 -0.174 4.940
PEX H14 H H 0.000 -11.456 -0.811 4.086
PEX H15 H H 0.000 -11.406 0.869 4.681
PEX C10 C CH2 0.000 -12.078 -0.573 6.138
PEX H16 H H 0.000 -11.832 0.063 6.991
PEX H17 H H 0.000 -11.883 -1.616 6.395
PEX C11 C CH2 0.000 -13.555 -0.401 5.779
PEX H18 H H 0.000 -13.798 -1.037 4.925
PEX H19 H H 0.000 -13.747 0.642 5.521
PEX C12 C CH2 0.000 -14.419 -0.800 6.977
PEX H20 H H 0.000 -14.174 -0.163 7.830
PEX H21 H H 0.000 -14.224 -1.843 7.234
PEX C13 C CH3 0.000 -15.897 -0.629 6.619
PEX H24 H H 0.000 -16.138 -1.246 5.791
PEX H23 H H 0.000 -16.500 -0.904 7.447
PEX H22 H H 0.000 -16.089 0.384 6.368
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PEX O7 n/a C14 START
PEX C14 O7 O6 .
PEX C15 C14 C16 .
PEX H25 C15 . .
PEX H26 C15 . .
PEX C16 C15 C17 .
PEX H27 C16 . .
PEX H28 C16 . .
PEX C17 C16 C18 .
PEX H29 C17 . .
PEX H30 C17 . .
PEX C18 C17 C19 .
PEX H31 C18 . .
PEX H32 C18 . .
PEX C19 C18 C20 .
PEX H33 C19 . .
PEX H34 C19 . .
PEX C20 C19 C21 .
PEX H35 C20 . .
PEX H36 C20 . .
PEX C21 C20 C22 .
PEX H37 C21 . .
PEX H38 C21 . .
PEX C22 C21 C23 .
PEX H39 C22 . .
PEX H40 C22 . .
PEX C23 C22 H41 .
PEX H43 C23 . .
PEX H42 C23 . .
PEX H41 C23 . .
PEX O6 C14 C2 .
PEX C2 O6 C3 .
PEX H3 C2 . .
PEX C1 C2 O3 .
PEX H1 C1 . .
PEX H2 C1 . .
PEX O3 C1 P1 .
PEX P1 O3 O1 .
PEX O2 P1 . .
PEX O8 P1 C24 .
PEX C24 O8 C25 .
PEX H44 C24 . .
PEX H45 C24 . .
PEX C25 C24 N1 .
PEX H46 C25 . .
PEX H47 C25 . .
PEX N1 C25 H48 .
PEX H49 N1 . .
PEX H48 N1 . .
PEX O1 P1 . .
PEX C3 C2 O4 .
PEX H4 C3 . .
PEX H5 C3 . .
PEX O4 C3 C4 .
PEX C4 O4 C5 .
PEX O5 C4 . .
PEX C5 C4 C6 .
PEX H6 C5 . .
PEX H7 C5 . .
PEX C6 C5 C7 .
PEX H8 C6 . .
PEX H9 C6 . .
PEX C7 C6 C8 .
PEX H10 C7 . .
PEX H11 C7 . .
PEX C8 C7 C9 .
PEX H12 C8 . .
PEX H13 C8 . .
PEX C9 C8 C10 .
PEX H14 C9 . .
PEX H15 C9 . .
PEX C10 C9 C11 .
PEX H16 C10 . .
PEX H17 C10 . .
PEX C11 C10 C12 .
PEX H18 C11 . .
PEX H19 C11 . .
PEX C12 C11 C13 .
PEX H20 C12 . .
PEX H21 C12 . .
PEX C13 C12 H22 .
PEX H24 C13 . .
PEX H23 C13 . .
PEX H22 C13 . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PEX O1 P1 deloc 1.510 0.020
PEX O2 P1 deloc 1.510 0.020
PEX P1 O3 single 1.610 0.020
PEX O8 P1 single 1.610 0.020
PEX O3 C1 single 1.426 0.020
PEX C1 C2 single 1.524 0.020
PEX H1 C1 single 1.092 0.020
PEX H2 C1 single 1.092 0.020
PEX C3 C2 single 1.524 0.020
PEX C2 O6 single 1.426 0.020
PEX H3 C2 single 1.099 0.020
PEX O4 C3 single 1.426 0.020
PEX H4 C3 single 1.092 0.020
PEX H5 C3 single 1.092 0.020
PEX C4 O4 deloc 1.454 0.020
PEX O5 C4 deloc 1.220 0.020
PEX C5 C4 single 1.510 0.020
PEX C6 C5 single 1.524 0.020
PEX H6 C5 single 1.092 0.020
PEX H7 C5 single 1.092 0.020
PEX C7 C6 single 1.524 0.020
PEX H8 C6 single 1.092 0.020
PEX H9 C6 single 1.092 0.020
PEX C8 C7 single 1.524 0.020
PEX H10 C7 single 1.092 0.020
PEX H11 C7 single 1.092 0.020
PEX C9 C8 single 1.524 0.020
PEX H12 C8 single 1.092 0.020
PEX H13 C8 single 1.092 0.020
PEX C10 C9 single 1.524 0.020
PEX H14 C9 single 1.092 0.020
PEX H15 C9 single 1.092 0.020
PEX C11 C10 single 1.524 0.020
PEX H16 C10 single 1.092 0.020
PEX H17 C10 single 1.092 0.020
PEX C12 C11 single 1.524 0.020
PEX H18 C11 single 1.092 0.020
PEX H19 C11 single 1.092 0.020
PEX C13 C12 single 1.513 0.020
PEX H20 C12 single 1.092 0.020
PEX H21 C12 single 1.092 0.020
PEX H22 C13 single 1.059 0.020
PEX H23 C13 single 1.059 0.020
PEX H24 C13 single 1.059 0.020
PEX O6 C14 deloc 1.454 0.020
PEX C14 O7 deloc 1.220 0.020
PEX C15 C14 single 1.510 0.020
PEX C16 C15 single 1.524 0.020
PEX H25 C15 single 1.092 0.020
PEX H26 C15 single 1.092 0.020
PEX C17 C16 single 1.524 0.020
PEX H27 C16 single 1.092 0.020
PEX H28 C16 single 1.092 0.020
PEX C18 C17 single 1.524 0.020
PEX H29 C17 single 1.092 0.020
PEX H30 C17 single 1.092 0.020
PEX C19 C18 single 1.524 0.020
PEX H31 C18 single 1.092 0.020
PEX H32 C18 single 1.092 0.020
PEX C20 C19 single 1.524 0.020
PEX H33 C19 single 1.092 0.020
PEX H34 C19 single 1.092 0.020
PEX C21 C20 single 1.524 0.020
PEX H35 C20 single 1.092 0.020
PEX H36 C20 single 1.092 0.020
PEX C22 C21 single 1.524 0.020
PEX H37 C21 single 1.092 0.020
PEX H38 C21 single 1.092 0.020
PEX C23 C22 single 1.513 0.020
PEX H39 C22 single 1.092 0.020
PEX H40 C22 single 1.092 0.020
PEX H41 C23 single 1.059 0.020
PEX H42 C23 single 1.059 0.020
PEX H43 C23 single 1.059 0.020
PEX C24 O8 single 1.426 0.020
PEX C25 C24 single 1.524 0.020
PEX H44 C24 single 1.092 0.020
PEX H45 C24 single 1.092 0.020
PEX N1 C25 single 1.450 0.020
PEX H46 C25 single 1.092 0.020
PEX H47 C25 single 1.092 0.020
PEX H48 N1 single 1.010 0.020
PEX H49 N1 single 1.010 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PEX O7 C14 C15 120.500 3.000
PEX O7 C14 O6 119.000 3.000
PEX C15 C14 O6 120.000 3.000
PEX C14 C15 H25 109.470 3.000
PEX C14 C15 H26 109.470 3.000
PEX C14 C15 C16 109.470 3.000
PEX H25 C15 H26 107.900 3.000
PEX H25 C15 C16 109.470 3.000
PEX H26 C15 C16 109.470 3.000
PEX C15 C16 H27 109.470 3.000
PEX C15 C16 H28 109.470 3.000
PEX C15 C16 C17 111.000 3.000
PEX H27 C16 H28 107.900 3.000
PEX H27 C16 C17 109.470 3.000
PEX H28 C16 C17 109.470 3.000
PEX C16 C17 H29 109.470 3.000
PEX C16 C17 H30 109.470 3.000
PEX C16 C17 C18 111.000 3.000
PEX H29 C17 H30 107.900 3.000
PEX H29 C17 C18 109.470 3.000
PEX H30 C17 C18 109.470 3.000
PEX C17 C18 H31 109.470 3.000
PEX C17 C18 H32 109.470 3.000
PEX C17 C18 C19 111.000 3.000
PEX H31 C18 H32 107.900 3.000
PEX H31 C18 C19 109.470 3.000
PEX H32 C18 C19 109.470 3.000
PEX C18 C19 H33 109.470 3.000
PEX C18 C19 H34 109.470 3.000
PEX C18 C19 C20 111.000 3.000
PEX H33 C19 H34 107.900 3.000
PEX H33 C19 C20 109.470 3.000
PEX H34 C19 C20 109.470 3.000
PEX C19 C20 H35 109.470 3.000
PEX C19 C20 H36 109.470 3.000
PEX C19 C20 C21 111.000 3.000
PEX H35 C20 H36 107.900 3.000
PEX H35 C20 C21 109.470 3.000
PEX H36 C20 C21 109.470 3.000
PEX C20 C21 H37 109.470 3.000
PEX C20 C21 H38 109.470 3.000
PEX C20 C21 C22 111.000 3.000
PEX H37 C21 H38 107.900 3.000
PEX H37 C21 C22 109.470 3.000
PEX H38 C21 C22 109.470 3.000
PEX C21 C22 H39 109.470 3.000
PEX C21 C22 H40 109.470 3.000
PEX C21 C22 C23 111.000 3.000
PEX H39 C22 H40 107.900 3.000
PEX H39 C22 C23 109.470 3.000
PEX H40 C22 C23 109.470 3.000
PEX C22 C23 H43 109.470 3.000
PEX C22 C23 H42 109.470 3.000
PEX C22 C23 H41 109.470 3.000
PEX H43 C23 H42 109.470 3.000
PEX H43 C23 H41 109.470 3.000
PEX H42 C23 H41 109.470 3.000
PEX C14 O6 C2 111.800 3.000
PEX O6 C2 H3 109.470 3.000
PEX O6 C2 C1 109.470 3.000
PEX O6 C2 C3 109.470 3.000
PEX H3 C2 C1 108.340 3.000
PEX H3 C2 C3 108.340 3.000
PEX C1 C2 C3 109.470 3.000
PEX C2 C1 H1 109.470 3.000
PEX C2 C1 H2 109.470 3.000
PEX C2 C1 O3 109.470 3.000
PEX H1 C1 H2 107.900 3.000
PEX H1 C1 O3 109.470 3.000
PEX H2 C1 O3 109.470 3.000
PEX C1 O3 P1 120.500 3.000
PEX O3 P1 O8 102.600 3.000
PEX O3 P1 O2 108.200 3.000
PEX O3 P1 O1 108.200 3.000
PEX O8 P1 O2 108.200 3.000
PEX O8 P1 O1 108.200 3.000
PEX O2 P1 O1 119.900 3.000
PEX P1 O8 C24 120.500 3.000
PEX O8 C24 H44 109.470 3.000
PEX O8 C24 H45 109.470 3.000
PEX O8 C24 C25 109.470 3.000
PEX H44 C24 H45 107.900 3.000
PEX H44 C24 C25 109.470 3.000
PEX H45 C24 C25 109.470 3.000
PEX C24 C25 H46 109.470 3.000
PEX C24 C25 H47 109.470 3.000
PEX C24 C25 N1 109.470 3.000
PEX H46 C25 H47 107.900 3.000
PEX H46 C25 N1 109.470 3.000
PEX H47 C25 N1 109.470 3.000
PEX C25 N1 H49 120.000 3.000
PEX C25 N1 H48 120.000 3.000
PEX H49 N1 H48 120.000 3.000
PEX C2 C3 H4 109.470 3.000
PEX C2 C3 H5 109.470 3.000
PEX C2 C3 O4 109.470 3.000
PEX H4 C3 H5 107.900 3.000
PEX H4 C3 O4 109.470 3.000
PEX H5 C3 O4 109.470 3.000
PEX C3 O4 C4 120.000 3.000
PEX O4 C4 O5 119.000 3.000
PEX O4 C4 C5 120.000 3.000
PEX O5 C4 C5 120.500 3.000
PEX C4 C5 H6 109.470 3.000
PEX C4 C5 H7 109.470 3.000
PEX C4 C5 C6 109.470 3.000
PEX H6 C5 H7 107.900 3.000
PEX H6 C5 C6 109.470 3.000
PEX H7 C5 C6 109.470 3.000
PEX C5 C6 H8 109.470 3.000
PEX C5 C6 H9 109.470 3.000
PEX C5 C6 C7 111.000 3.000
PEX H8 C6 H9 107.900 3.000
PEX H8 C6 C7 109.470 3.000
PEX H9 C6 C7 109.470 3.000
PEX C6 C7 H10 109.470 3.000
PEX C6 C7 H11 109.470 3.000
PEX C6 C7 C8 111.000 3.000
PEX H10 C7 H11 107.900 3.000
PEX H10 C7 C8 109.470 3.000
PEX H11 C7 C8 109.470 3.000
PEX C7 C8 H12 109.470 3.000
PEX C7 C8 H13 109.470 3.000
PEX C7 C8 C9 111.000 3.000
PEX H12 C8 H13 107.900 3.000
PEX H12 C8 C9 109.470 3.000
PEX H13 C8 C9 109.470 3.000
PEX C8 C9 H14 109.470 3.000
PEX C8 C9 H15 109.470 3.000
PEX C8 C9 C10 111.000 3.000
PEX H14 C9 H15 107.900 3.000
PEX H14 C9 C10 109.470 3.000
PEX H15 C9 C10 109.470 3.000
PEX C9 C10 H16 109.470 3.000
PEX C9 C10 H17 109.470 3.000
PEX C9 C10 C11 111.000 3.000
PEX H16 C10 H17 107.900 3.000
PEX H16 C10 C11 109.470 3.000
PEX H17 C10 C11 109.470 3.000
PEX C10 C11 H18 109.470 3.000
PEX C10 C11 H19 109.470 3.000
PEX C10 C11 C12 111.000 3.000
PEX H18 C11 H19 107.900 3.000
PEX H18 C11 C12 109.470 3.000
PEX H19 C11 C12 109.470 3.000
PEX C11 C12 H20 109.470 3.000
PEX C11 C12 H21 109.470 3.000
PEX C11 C12 C13 111.000 3.000
PEX H20 C12 H21 107.900 3.000
PEX H20 C12 C13 109.470 3.000
PEX H21 C12 C13 109.470 3.000
PEX C12 C13 H24 109.470 3.000
PEX C12 C13 H23 109.470 3.000
PEX C12 C13 H22 109.470 3.000
PEX H24 C13 H23 109.470 3.000
PEX H24 C13 H22 109.470 3.000
PEX H23 C13 H22 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
PEX var_1 O7 C14 C15 C16 0.007 20.000 3
PEX var_2 C14 C15 C16 C17 179.999 20.000 3
PEX var_3 C15 C16 C17 C18 179.942 20.000 3
PEX var_4 C16 C17 C18 C19 180.000 20.000 3
PEX var_5 C17 C18 C19 C20 -179.975 20.000 3
PEX var_6 C18 C19 C20 C21 180.000 20.000 3
PEX var_7 C19 C20 C21 C22 180.000 20.000 3
PEX var_8 C20 C21 C22 C23 180.000 20.000 3
PEX var_9 C21 C22 C23 H41 60.038 20.000 3
PEX var_10 O7 C14 O6 C2 0.021 20.000 1
PEX var_11 C14 O6 C2 C3 -149.418 20.000 1
PEX var_12 O6 C2 C1 O3 68.216 20.000 3
PEX var_13 C2 C1 O3 P1 -179.988 20.000 1
PEX var_14 C1 O3 P1 O1 54.986 20.000 1
PEX var_15 O3 P1 O8 C24 -174.998 20.000 1
PEX var_16 P1 O8 C24 C25 179.966 20.000 1
PEX var_17 O8 C24 C25 N1 64.983 20.000 3
PEX var_18 C24 C25 N1 H48 66.232 20.000 1
PEX var_19 O6 C2 C3 O4 -66.639 20.000 3
PEX var_20 C2 C3 O4 C4 179.977 20.000 1
PEX var_21 C3 O4 C4 C5 179.994 20.000 1
PEX var_22 O4 C4 C5 C6 -179.976 20.000 3
PEX var_23 C4 C5 C6 C7 -179.960 20.000 3
PEX var_24 C5 C6 C7 C8 -179.964 20.000 3
PEX var_25 C6 C7 C8 C9 179.984 20.000 3
PEX var_26 C7 C8 C9 C10 179.964 20.000 3
PEX var_27 C8 C9 C10 C11 179.980 20.000 3
PEX var_28 C9 C10 C11 C12 180.000 20.000 3
PEX var_29 C10 C11 C12 C13 -179.980 20.000 3
PEX var_30 C11 C12 C13 H22 -59.988 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PEX chir_01 C2 C1 C3 O6 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PEX plan-1 C4 0.020
PEX plan-1 O4 0.020
PEX plan-1 O5 0.020
PEX plan-1 C5 0.020
PEX plan-2 C14 0.020
PEX plan-2 O6 0.020
PEX plan-2 O7 0.020
PEX plan-2 C15 0.020
PEX plan-3 N1 0.020
PEX plan-3 C25 0.020
PEX plan-3 H48 0.020
PEX plan-3 H49 0.020
# ------------------------------------------------------
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