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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
PS1 PS1 '1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO' non-polymer 86 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS1
#
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
PS1 O10 O O -0.500 0.000 0.000 0.000
PS1 C17 C C 0.000 -1.047 0.627 0.274
PS1 C18 C CH2 0.000 -1.228 1.228 1.644
PS1 H31 H H 0.000 -2.113 0.797 2.115
PS1 H32 H H 0.000 -1.355 2.309 1.552
PS1 C19 C CH2 0.000 0.004 0.929 2.499
PS1 H33 H H 0.000 0.889 1.359 2.025
PS1 H34 H H 0.000 0.131 -0.152 2.589
PS1 C20 C CH2 0.000 -0.180 1.540 3.890
PS1 H35 H H 0.000 -1.066 1.109 4.362
PS1 H36 H H 0.000 -0.306 2.620 3.799
PS1 C21 C CH2 0.000 1.053 1.239 4.746
PS1 H37 H H 0.000 1.938 1.669 4.273
PS1 H38 H H 0.000 1.179 0.158 4.836
PS1 C22 C CH2 0.000 0.869 1.850 6.137
PS1 H39 H H 0.000 -0.017 1.420 6.609
PS1 H40 H H 0.000 0.742 2.931 6.045
PS1 C23 C CH2 0.000 2.101 1.550 6.992
PS1 H41 H H 0.000 2.986 1.980 6.518
PS1 H42 H H 0.000 2.226 0.469 7.082
PS1 C24 C CH2 0.000 1.917 2.161 8.384
PS1 H43 H H 0.000 1.032 1.730 8.856
PS1 H44 H H 0.000 1.790 3.241 8.292
PS1 C25 C CH2 0.000 3.149 1.861 9.239
PS1 H45 H H 0.000 4.034 2.292 8.765
PS1 H46 H H 0.000 3.276 0.780 9.328
PS1 C26 C CH3 0.000 2.966 2.471 10.629
PS1 H49 H H 0.000 2.843 3.521 10.545
PS1 H48 H H 0.000 2.107 2.054 11.091
PS1 H47 H H 0.000 3.819 2.265 11.225
PS1 O9 O O2 -0.500 -1.944 0.756 -0.589
PS1 C5 C CH1 0.000 -1.835 0.185 -1.972
PS1 H9 H H 0.000 -0.773 0.151 -2.254
PS1 C4 C CH2 0.000 -2.387 -1.241 -1.979
PS1 H7 H H 0.000 -1.912 -1.820 -1.184
PS1 H8 H H 0.000 -2.175 -1.708 -2.944
PS1 O6 O O2 0.000 -3.800 -1.205 -1.766
PS1 P1 P P 0.000 -4.311 -2.732 -1.786
PS1 O2 O OP -0.500 -4.102 -3.306 -3.137
PS1 O3 O O2 0.000 -5.879 -2.777 -1.420
PS1 C1 C CH2 0.000 -6.244 -4.156 -1.339
PS1 H1 H H 0.000 -5.650 -4.645 -0.564
PS1 H2 H H 0.000 -6.055 -4.640 -2.300
PS1 C2 C CH1 0.000 -7.730 -4.271 -0.992
PS1 H3 H H 0.000 -8.321 -3.704 -1.724
PS1 N1 N NH2 0.000 -7.962 -3.727 0.352
PS1 H6 H H 0.000 -7.211 -3.268 0.855
PS1 H5 H H 0.000 -8.875 -3.806 0.785
PS1 C3 C C 0.000 -8.143 -5.720 -1.027
PS1 O5 O OC -0.500 -8.388 -6.275 -2.121
PS1 O4 O OC -0.500 -8.242 -6.367 0.039
PS1 O1 O OP -0.500 -3.548 -3.523 -0.790
PS1 C6 C CH2 0.000 -2.586 1.029 -3.003
PS1 H10 H H 0.000 -2.352 0.636 -3.994
PS1 H11 H H 0.000 -2.223 2.056 -2.925
PS1 O7 O O2 -0.500 -4.070 1.005 -2.791
PS1 C7 C C 0.000 -4.873 1.627 -3.521
PS1 O8 O O -0.500 -4.448 2.310 -4.479
PS1 C8 C CH2 0.000 -6.354 1.554 -3.247
PS1 H12 H H 0.000 -6.557 1.937 -2.244
PS1 H13 H H 0.000 -6.686 0.516 -3.313
PS1 C9 C CH2 0.000 -7.106 2.398 -4.278
PS1 H14 H H 0.000 -6.902 2.016 -5.280
PS1 H15 H H 0.000 -6.773 3.436 -4.212
PS1 C10 C CH2 0.000 -8.608 2.325 -3.999
PS1 H16 H H 0.000 -8.811 2.707 -2.996
PS1 H17 H H 0.000 -8.940 1.286 -4.065
PS1 C11 C CH2 0.000 -9.361 3.169 -5.030
PS1 H18 H H 0.000 -9.156 2.786 -6.032
PS1 H19 H H 0.000 -9.028 4.207 -4.962
PS1 C12 C CH2 0.000 -10.863 3.095 -4.751
PS1 H20 H H 0.000 -11.066 3.477 -3.749
PS1 H21 H H 0.000 -11.194 2.056 -4.818
PS1 C13 C CH2 0.000 -11.615 3.938 -5.782
PS1 H22 H H 0.000 -11.411 3.555 -6.784
PS1 H23 H H 0.000 -11.281 4.976 -5.715
PS1 C14 C CH2 0.000 -13.118 3.865 -5.503
PS1 H24 H H 0.000 -13.321 4.248 -4.500
PS1 H25 H H 0.000 -13.450 2.827 -5.568
PS1 C15 C CH2 0.000 -13.870 4.709 -6.534
PS1 H26 H H 0.000 -13.666 4.325 -7.536
PS1 H27 H H 0.000 -13.537 5.747 -6.468
PS1 C16 C CH3 0.000 -15.373 4.635 -6.255
PS1 H30 H H 0.000 -15.698 3.628 -6.319
PS1 H29 H H 0.000 -15.573 5.006 -5.282
PS1 H28 H H 0.000 -15.897 5.219 -6.968
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
PS1 O10 n/a C17 START
PS1 C17 O10 O9 .
PS1 C18 C17 C19 .
PS1 H31 C18 . .
PS1 H32 C18 . .
PS1 C19 C18 C20 .
PS1 H33 C19 . .
PS1 H34 C19 . .
PS1 C20 C19 C21 .
PS1 H35 C20 . .
PS1 H36 C20 . .
PS1 C21 C20 C22 .
PS1 H37 C21 . .
PS1 H38 C21 . .
PS1 C22 C21 C23 .
PS1 H39 C22 . .
PS1 H40 C22 . .
PS1 C23 C22 C24 .
PS1 H41 C23 . .
PS1 H42 C23 . .
PS1 C24 C23 C25 .
PS1 H43 C24 . .
PS1 H44 C24 . .
PS1 C25 C24 C26 .
PS1 H45 C25 . .
PS1 H46 C25 . .
PS1 C26 C25 H47 .
PS1 H49 C26 . .
PS1 H48 C26 . .
PS1 H47 C26 . .
PS1 O9 C17 C5 .
PS1 C5 O9 C6 .
PS1 H9 C5 . .
PS1 C4 C5 O6 .
PS1 H7 C4 . .
PS1 H8 C4 . .
PS1 O6 C4 P1 .
PS1 P1 O6 O1 .
PS1 O2 P1 . .
PS1 O3 P1 C1 .
PS1 C1 O3 C2 .
PS1 H1 C1 . .
PS1 H2 C1 . .
PS1 C2 C1 C3 .
PS1 H3 C2 . .
PS1 N1 C2 H5 .
PS1 H6 N1 . .
PS1 H5 N1 . .
PS1 C3 C2 O4 .
PS1 O5 C3 . .
PS1 O4 C3 . .
PS1 O1 P1 . .
PS1 C6 C5 O7 .
PS1 H10 C6 . .
PS1 H11 C6 . .
PS1 O7 C6 C7 .
PS1 C7 O7 C8 .
PS1 O8 C7 . .
PS1 C8 C7 C9 .
PS1 H12 C8 . .
PS1 H13 C8 . .
PS1 C9 C8 C10 .
PS1 H14 C9 . .
PS1 H15 C9 . .
PS1 C10 C9 C11 .
PS1 H16 C10 . .
PS1 H17 C10 . .
PS1 C11 C10 C12 .
PS1 H18 C11 . .
PS1 H19 C11 . .
PS1 C12 C11 C13 .
PS1 H20 C12 . .
PS1 H21 C12 . .
PS1 C13 C12 C14 .
PS1 H22 C13 . .
PS1 H23 C13 . .
PS1 C14 C13 C15 .
PS1 H24 C14 . .
PS1 H25 C14 . .
PS1 C15 C14 C16 .
PS1 H26 C15 . .
PS1 H27 C15 . .
PS1 C16 C15 H28 .
PS1 H30 C16 . .
PS1 H29 C16 . .
PS1 H28 C16 . 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
PS1 O1 P1 deloc 1.510 0.020
PS1 O2 P1 deloc 1.510 0.020
PS1 O3 P1 single 1.610 0.020
PS1 P1 O6 single 1.610 0.020
PS1 C1 O3 single 1.426 0.020
PS1 C2 C1 single 1.524 0.020
PS1 H1 C1 single 1.092 0.020
PS1 H2 C1 single 1.092 0.020
PS1 C3 C2 single 1.500 0.020
PS1 N1 C2 single 1.450 0.020
PS1 H3 C2 single 1.099 0.020
PS1 O4 C3 deloc 1.250 0.020
PS1 O5 C3 deloc 1.250 0.020
PS1 H5 N1 single 1.010 0.020
PS1 H6 N1 single 1.010 0.020
PS1 O6 C4 single 1.426 0.020
PS1 C4 C5 single 1.524 0.020
PS1 H7 C4 single 1.092 0.020
PS1 H8 C4 single 1.092 0.020
PS1 C6 C5 single 1.524 0.020
PS1 C5 O9 single 1.426 0.020
PS1 H9 C5 single 1.099 0.020
PS1 O7 C6 single 1.426 0.020
PS1 H10 C6 single 1.092 0.020
PS1 H11 C6 single 1.092 0.020
PS1 C7 O7 deloc 1.454 0.020
PS1 O8 C7 deloc 1.220 0.020
PS1 C8 C7 single 1.510 0.020
PS1 C9 C8 single 1.524 0.020
PS1 H12 C8 single 1.092 0.020
PS1 H13 C8 single 1.092 0.020
PS1 C10 C9 single 1.524 0.020
PS1 H14 C9 single 1.092 0.020
PS1 H15 C9 single 1.092 0.020
PS1 C11 C10 single 1.524 0.020
PS1 H16 C10 single 1.092 0.020
PS1 H17 C10 single 1.092 0.020
PS1 C12 C11 single 1.524 0.020
PS1 H18 C11 single 1.092 0.020
PS1 H19 C11 single 1.092 0.020
PS1 C13 C12 single 1.524 0.020
PS1 H20 C12 single 1.092 0.020
PS1 H21 C12 single 1.092 0.020
PS1 C14 C13 single 1.524 0.020
PS1 H22 C13 single 1.092 0.020
PS1 H23 C13 single 1.092 0.020
PS1 C15 C14 single 1.524 0.020
PS1 H24 C14 single 1.092 0.020
PS1 H25 C14 single 1.092 0.020
PS1 C16 C15 single 1.513 0.020
PS1 H26 C15 single 1.092 0.020
PS1 H27 C15 single 1.092 0.020
PS1 H28 C16 single 1.059 0.020
PS1 H29 C16 single 1.059 0.020
PS1 H30 C16 single 1.059 0.020
PS1 O9 C17 deloc 1.454 0.020
PS1 C17 O10 deloc 1.220 0.020
PS1 C18 C17 single 1.510 0.020
PS1 C19 C18 single 1.524 0.020
PS1 H31 C18 single 1.092 0.020
PS1 H32 C18 single 1.092 0.020
PS1 C20 C19 single 1.524 0.020
PS1 H33 C19 single 1.092 0.020
PS1 H34 C19 single 1.092 0.020
PS1 C21 C20 single 1.524 0.020
PS1 H35 C20 single 1.092 0.020
PS1 H36 C20 single 1.092 0.020
PS1 C22 C21 single 1.524 0.020
PS1 H37 C21 single 1.092 0.020
PS1 H38 C21 single 1.092 0.020
PS1 C23 C22 single 1.524 0.020
PS1 H39 C22 single 1.092 0.020
PS1 H40 C22 single 1.092 0.020
PS1 C24 C23 single 1.524 0.020
PS1 H41 C23 single 1.092 0.020
PS1 H42 C23 single 1.092 0.020
PS1 C25 C24 single 1.524 0.020
PS1 H43 C24 single 1.092 0.020
PS1 H44 C24 single 1.092 0.020
PS1 C26 C25 single 1.513 0.020
PS1 H45 C25 single 1.092 0.020
PS1 H46 C25 single 1.092 0.020
PS1 H47 C26 single 1.059 0.020
PS1 H48 C26 single 1.059 0.020
PS1 H49 C26 single 1.059 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
PS1 O10 C17 C18 120.500 3.000
PS1 O10 C17 O9 119.000 3.000
PS1 C18 C17 O9 120.000 3.000
PS1 C17 C18 H31 109.470 3.000
PS1 C17 C18 H32 109.470 3.000
PS1 C17 C18 C19 109.470 3.000
PS1 H31 C18 H32 107.900 3.000
PS1 H31 C18 C19 109.470 3.000
PS1 H32 C18 C19 109.470 3.000
PS1 C18 C19 H33 109.470 3.000
PS1 C18 C19 H34 109.470 3.000
PS1 C18 C19 C20 111.000 3.000
PS1 H33 C19 H34 107.900 3.000
PS1 H33 C19 C20 109.470 3.000
PS1 H34 C19 C20 109.470 3.000
PS1 C19 C20 H35 109.470 3.000
PS1 C19 C20 H36 109.470 3.000
PS1 C19 C20 C21 111.000 3.000
PS1 H35 C20 H36 107.900 3.000
PS1 H35 C20 C21 109.470 3.000
PS1 H36 C20 C21 109.470 3.000
PS1 C20 C21 H37 109.470 3.000
PS1 C20 C21 H38 109.470 3.000
PS1 C20 C21 C22 111.000 3.000
PS1 H37 C21 H38 107.900 3.000
PS1 H37 C21 C22 109.470 3.000
PS1 H38 C21 C22 109.470 3.000
PS1 C21 C22 H39 109.470 3.000
PS1 C21 C22 H40 109.470 3.000
PS1 C21 C22 C23 111.000 3.000
PS1 H39 C22 H40 107.900 3.000
PS1 H39 C22 C23 109.470 3.000
PS1 H40 C22 C23 109.470 3.000
PS1 C22 C23 H41 109.470 3.000
PS1 C22 C23 H42 109.470 3.000
PS1 C22 C23 C24 111.000 3.000
PS1 H41 C23 H42 107.900 3.000
PS1 H41 C23 C24 109.470 3.000
PS1 H42 C23 C24 109.470 3.000
PS1 C23 C24 H43 109.470 3.000
PS1 C23 C24 H44 109.470 3.000
PS1 C23 C24 C25 111.000 3.000
PS1 H43 C24 H44 107.900 3.000
PS1 H43 C24 C25 109.470 3.000
PS1 H44 C24 C25 109.470 3.000
PS1 C24 C25 H45 109.470 3.000
PS1 C24 C25 H46 109.470 3.000
PS1 C24 C25 C26 111.000 3.000
PS1 H45 C25 H46 107.900 3.000
PS1 H45 C25 C26 109.470 3.000
PS1 H46 C25 C26 109.470 3.000
PS1 C25 C26 H49 109.470 3.000
PS1 C25 C26 H48 109.470 3.000
PS1 C25 C26 H47 109.470 3.000
PS1 H49 C26 H48 109.470 3.000
PS1 H49 C26 H47 109.470 3.000
PS1 H48 C26 H47 109.470 3.000
PS1 C17 O9 C5 111.800 3.000
PS1 O9 C5 H9 109.470 3.000
PS1 O9 C5 C4 109.470 3.000
PS1 O9 C5 C6 109.470 3.000
PS1 H9 C5 C4 108.340 3.000
PS1 H9 C5 C6 108.340 3.000
PS1 C4 C5 C6 109.470 3.000
PS1 C5 C4 H7 109.470 3.000
PS1 C5 C4 H8 109.470 3.000
PS1 C5 C4 O6 109.470 3.000
PS1 H7 C4 H8 107.900 3.000
PS1 H7 C4 O6 109.470 3.000
PS1 H8 C4 O6 109.470 3.000
PS1 C4 O6 P1 120.500 3.000
PS1 O6 P1 O3 102.600 3.000
PS1 O6 P1 O2 108.200 3.000
PS1 O6 P1 O1 108.200 3.000
PS1 O3 P1 O2 108.200 3.000
PS1 O3 P1 O1 108.200 3.000
PS1 O2 P1 O1 119.900 3.000
PS1 P1 O3 C1 120.500 3.000
PS1 O3 C1 H1 109.470 3.000
PS1 O3 C1 H2 109.470 3.000
PS1 O3 C1 C2 109.470 3.000
PS1 H1 C1 H2 107.900 3.000
PS1 H1 C1 C2 109.470 3.000
PS1 H2 C1 C2 109.470 3.000
PS1 C1 C2 H3 108.340 3.000
PS1 C1 C2 N1 109.470 3.000
PS1 C1 C2 C3 109.470 3.000
PS1 H3 C2 N1 109.470 3.000
PS1 H3 C2 C3 108.810 3.000
PS1 N1 C2 C3 109.470 3.000
PS1 C2 N1 H6 120.000 3.000
PS1 C2 N1 H5 120.000 3.000
PS1 H6 N1 H5 120.000 3.000
PS1 C2 C3 O5 118.500 3.000
PS1 C2 C3 O4 118.500 3.000
PS1 O5 C3 O4 123.000 3.000
PS1 C5 C6 H10 109.470 3.000
PS1 C5 C6 H11 109.470 3.000
PS1 C5 C6 O7 109.470 3.000
PS1 H10 C6 H11 107.900 3.000
PS1 H10 C6 O7 109.470 3.000
PS1 H11 C6 O7 109.470 3.000
PS1 C6 O7 C7 120.000 3.000
PS1 O7 C7 O8 119.000 3.000
PS1 O7 C7 C8 120.000 3.000
PS1 O8 C7 C8 120.500 3.000
PS1 C7 C8 H12 109.470 3.000
PS1 C7 C8 H13 109.470 3.000
PS1 C7 C8 C9 109.470 3.000
PS1 H12 C8 H13 107.900 3.000
PS1 H12 C8 C9 109.470 3.000
PS1 H13 C8 C9 109.470 3.000
PS1 C8 C9 H14 109.470 3.000
PS1 C8 C9 H15 109.470 3.000
PS1 C8 C9 C10 111.000 3.000
PS1 H14 C9 H15 107.900 3.000
PS1 H14 C9 C10 109.470 3.000
PS1 H15 C9 C10 109.470 3.000
PS1 C9 C10 H16 109.470 3.000
PS1 C9 C10 H17 109.470 3.000
PS1 C9 C10 C11 111.000 3.000
PS1 H16 C10 H17 107.900 3.000
PS1 H16 C10 C11 109.470 3.000
PS1 H17 C10 C11 109.470 3.000
PS1 C10 C11 H18 109.470 3.000
PS1 C10 C11 H19 109.470 3.000
PS1 C10 C11 C12 111.000 3.000
PS1 H18 C11 H19 107.900 3.000
PS1 H18 C11 C12 109.470 3.000
PS1 H19 C11 C12 109.470 3.000
PS1 C11 C12 H20 109.470 3.000
PS1 C11 C12 H21 109.470 3.000
PS1 C11 C12 C13 111.000 3.000
PS1 H20 C12 H21 107.900 3.000
PS1 H20 C12 C13 109.470 3.000
PS1 H21 C12 C13 109.470 3.000
PS1 C12 C13 H22 109.470 3.000
PS1 C12 C13 H23 109.470 3.000
PS1 C12 C13 C14 111.000 3.000
PS1 H22 C13 H23 107.900 3.000
PS1 H22 C13 C14 109.470 3.000
PS1 H23 C13 C14 109.470 3.000
PS1 C13 C14 H24 109.470 3.000
PS1 C13 C14 H25 109.470 3.000
PS1 C13 C14 C15 111.000 3.000
PS1 H24 C14 H25 107.900 3.000
PS1 H24 C14 C15 109.470 3.000
PS1 H25 C14 C15 109.470 3.000
PS1 C14 C15 H26 109.470 3.000
PS1 C14 C15 H27 109.470 3.000
PS1 C14 C15 C16 111.000 3.000
PS1 H26 C15 H27 107.900 3.000
PS1 H26 C15 C16 109.470 3.000
PS1 H27 C15 C16 109.470 3.000
PS1 C15 C16 H30 109.470 3.000
PS1 C15 C16 H29 109.470 3.000
PS1 C15 C16 H28 109.470 3.000
PS1 H30 C16 H29 109.470 3.000
PS1 H30 C16 H28 109.470 3.000
PS1 H29 C16 H28 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
PS1 var_1 O10 C17 C18 C19 0.011 20.000 3
PS1 var_2 C17 C18 C19 C20 179.980 20.000 3
PS1 var_3 C18 C19 C20 C21 179.970 20.000 3
PS1 var_4 C19 C20 C21 C22 180.000 20.000 3
PS1 var_5 C20 C21 C22 C23 179.996 20.000 3
PS1 var_6 C21 C22 C23 C24 179.996 20.000 3
PS1 var_7 C22 C23 C24 C25 -179.966 20.000 3
PS1 var_8 C23 C24 C25 C26 -179.982 20.000 3
PS1 var_9 C24 C25 C26 H47 -179.998 20.000 3
PS1 var_10 O10 C17 O9 C5 0.007 20.000 1
PS1 var_11 C17 O9 C5 C6 -149.370 20.000 1
PS1 var_12 O9 C5 C4 O6 68.193 20.000 3
PS1 var_13 C5 C4 O6 P1 -179.996 20.000 1
PS1 var_14 C4 O6 P1 O1 55.007 20.000 1
PS1 var_15 O6 P1 O3 C1 -175.014 20.000 1
PS1 var_16 P1 O3 C1 C2 179.981 20.000 1
PS1 var_17 O3 C1 C2 C3 174.992 20.000 3
PS1 var_18 C1 C2 N1 H5 -173.751 20.000 1
PS1 var_19 C1 C2 C3 O4 100.020 20.000 3
PS1 var_20 O9 C5 C6 O7 -66.671 20.000 3
PS1 var_21 C5 C6 O7 C7 -179.984 20.000 1
PS1 var_22 C6 O7 C7 C8 -179.979 20.000 1
PS1 var_23 O7 C7 C8 C9 179.998 20.000 3
PS1 var_24 C7 C8 C9 C10 -179.995 20.000 3
PS1 var_25 C8 C9 C10 C11 179.984 20.000 3
PS1 var_26 C9 C10 C11 C12 179.966 20.000 3
PS1 var_27 C10 C11 C12 C13 -179.986 20.000 3
PS1 var_28 C11 C12 C13 C14 -179.952 20.000 3
PS1 var_29 C12 C13 C14 C15 -179.966 20.000 3
PS1 var_30 C13 C14 C15 C16 179.986 20.000 3
PS1 var_31 C14 C15 C16 H28 179.970 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
PS1 chir_01 C2 C1 C3 N1 negativ
PS1 chir_02 C5 C4 C6 O9 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
PS1 plan-1 C3 0.020
PS1 plan-1 C2 0.020
PS1 plan-1 O4 0.020
PS1 plan-1 O5 0.020
PS1 plan-2 N1 0.020
PS1 plan-2 C2 0.020
PS1 plan-2 H5 0.020
PS1 plan-2 H6 0.020
PS1 plan-3 C7 0.020
PS1 plan-3 O7 0.020
PS1 plan-3 O8 0.020
PS1 plan-3 C8 0.020
PS1 plan-4 C17 0.020
PS1 plan-4 O9 0.020
PS1 plan-4 O10 0.020
PS1 plan-4 C18 0.020
# ------------------------------------------------------
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