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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
XPA XPA '1,2-DIDECANOYL-SN-GLYCERO-3-PHOSPHAT' non-polymer 75 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XPA
#
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
XPA O8 O O -0.500 0.000 0.000 0.000
XPA C14 C C 0.000 -1.047 -0.657 -0.190
XPA C15 C CH2 0.000 -0.990 -1.969 -0.930
XPA H26 H H 0.000 -1.617 -1.911 -1.822
XPA H27 H H 0.000 -1.356 -2.768 -0.282
XPA C16 C CH2 0.000 0.455 -2.263 -1.338
XPA H28 H H 0.000 1.080 -2.321 -0.444
XPA H29 H H 0.000 0.820 -1.462 -1.984
XPA C17 C CH2 0.000 0.512 -3.594 -2.089
XPA H30 H H 0.000 -0.113 -3.535 -2.982
XPA H31 H H 0.000 0.146 -4.393 -1.442
XPA C18 C CH2 0.000 1.958 -3.888 -2.496
XPA H32 H H 0.000 2.582 -3.945 -1.602
XPA H33 H H 0.000 2.323 -3.087 -3.142
XPA C19 C CH2 0.000 2.016 -5.219 -3.248
XPA H34 H H 0.000 1.390 -5.160 -4.140
XPA H35 H H 0.000 1.650 -6.018 -2.600
XPA C20 C CH2 0.000 3.461 -5.513 -3.655
XPA H36 H H 0.000 4.086 -5.571 -2.762
XPA H37 H H 0.000 3.826 -4.712 -4.302
XPA C21 C CH2 0.000 3.518 -6.844 -4.407
XPA H38 H H 0.000 2.893 -6.785 -5.300
XPA H39 H H 0.000 3.152 -7.643 -3.759
XPA C22 C CH2 0.000 4.964 -7.138 -4.814
XPA H40 H H 0.000 5.588 -7.196 -3.920
XPA H41 H H 0.000 5.329 -6.337 -5.460
XPA C23 C CH3 0.000 5.021 -8.469 -5.565
XPA H44 H H 0.000 6.022 -8.676 -5.849
XPA H43 H H 0.000 4.667 -9.248 -4.939
XPA H42 H H 0.000 4.415 -8.415 -6.434
XPA O7 O O2 -0.500 -2.142 -0.225 0.235
XPA C2 C CH1 0.000 -2.276 1.070 0.979
XPA H4 H H 0.000 -1.340 1.261 1.521
XPA C1 C CH2 0.000 -2.505 2.208 -0.017
XPA H2 H H 0.000 -1.733 2.177 -0.788
XPA H3 H H 0.000 -2.457 3.165 0.507
XPA O4 O O2 0.000 -3.791 2.059 -0.622
XPA P1 P P 0.000 -3.965 3.284 -1.653
XPA O3 O OP -0.666 -5.258 3.118 -2.420
XPA O2 O OP -0.666 -3.997 4.588 -0.886
XPA O1 O OP -0.666 -2.802 3.297 -2.622
XPA C3 C CH2 0.000 -3.425 1.035 1.989
XPA H5 H H 0.000 -3.377 1.950 2.583
XPA H6 H H 0.000 -3.275 0.171 2.639
XPA O5 O O2 -0.500 -4.767 0.937 1.327
XPA C4 C C 0.000 -5.841 0.895 1.967
XPA O6 O O -0.500 -5.827 0.937 3.217
XPA C5 C CH2 0.000 -7.153 0.796 1.232
XPA H7 H H 0.000 -7.166 -0.117 0.633
XPA H8 H H 0.000 -7.268 1.661 0.576
XPA C6 C CH2 0.000 -8.303 0.762 2.241
XPA H9 H H 0.000 -8.288 1.675 2.840
XPA H10 H H 0.000 -8.185 -0.104 2.897
XPA C7 C CH2 0.000 -9.635 0.661 1.494
XPA H11 H H 0.000 -9.647 -0.253 0.896
XPA H12 H H 0.000 -9.750 1.526 0.839
XPA C8 C CH2 0.000 -10.784 0.626 2.504
XPA H13 H H 0.000 -10.768 1.539 3.102
XPA H14 H H 0.000 -10.665 -0.239 3.159
XPA C9 C CH2 0.000 -12.116 0.525 1.758
XPA H15 H H 0.000 -12.129 -0.388 1.160
XPA H16 H H 0.000 -12.231 1.391 1.102
XPA C10 C CH2 0.000 -13.264 0.492 2.767
XPA H17 H H 0.000 -13.250 1.406 3.365
XPA H18 H H 0.000 -13.146 -0.373 3.424
XPA C11 C CH2 0.000 -14.596 0.390 2.020
XPA H19 H H 0.000 -14.609 -0.524 1.423
XPA H20 H H 0.000 -14.712 1.255 1.364
XPA C12 C CH2 0.000 -15.745 0.357 3.031
XPA H21 H H 0.000 -15.730 1.270 3.629
XPA H22 H H 0.000 -15.628 -0.508 3.687
XPA C13 C CH3 0.000 -17.077 0.256 2.284
XPA H25 H H 0.000 -17.876 0.232 2.981
XPA H24 H H 0.000 -17.193 1.095 1.646
XPA H23 H H 0.000 -17.094 -0.631 1.703
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
XPA O8 n/a C14 START
XPA C14 O8 O7 .
XPA C15 C14 C16 .
XPA H26 C15 . .
XPA H27 C15 . .
XPA C16 C15 C17 .
XPA H28 C16 . .
XPA H29 C16 . .
XPA C17 C16 C18 .
XPA H30 C17 . .
XPA H31 C17 . .
XPA C18 C17 C19 .
XPA H32 C18 . .
XPA H33 C18 . .
XPA C19 C18 C20 .
XPA H34 C19 . .
XPA H35 C19 . .
XPA C20 C19 C21 .
XPA H36 C20 . .
XPA H37 C20 . .
XPA C21 C20 C22 .
XPA H38 C21 . .
XPA H39 C21 . .
XPA C22 C21 C23 .
XPA H40 C22 . .
XPA H41 C22 . .
XPA C23 C22 H42 .
XPA H44 C23 . .
XPA H43 C23 . .
XPA H42 C23 . .
XPA O7 C14 C2 .
XPA C2 O7 C3 .
XPA H4 C2 . .
XPA C1 C2 O4 .
XPA H2 C1 . .
XPA H3 C1 . .
XPA O4 C1 P1 .
XPA P1 O4 O1 .
XPA O3 P1 . .
XPA O2 P1 . .
XPA O1 P1 . .
XPA C3 C2 O5 .
XPA H5 C3 . .
XPA H6 C3 . .
XPA O5 C3 C4 .
XPA C4 O5 C5 .
XPA O6 C4 . .
XPA C5 C4 C6 .
XPA H7 C5 . .
XPA H8 C5 . .
XPA C6 C5 C7 .
XPA H9 C6 . .
XPA H10 C6 . .
XPA C7 C6 C8 .
XPA H11 C7 . .
XPA H12 C7 . .
XPA C8 C7 C9 .
XPA H13 C8 . .
XPA H14 C8 . .
XPA C9 C8 C10 .
XPA H15 C9 . .
XPA H16 C9 . .
XPA C10 C9 C11 .
XPA H17 C10 . .
XPA H18 C10 . .
XPA C11 C10 C12 .
XPA H19 C11 . .
XPA H20 C11 . .
XPA C12 C11 C13 .
XPA H21 C12 . .
XPA H22 C12 . .
XPA C13 C12 H23 .
XPA H25 C13 . .
XPA H24 C13 . .
XPA H23 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
XPA O1 P1 deloc 1.510 0.020
XPA O2 P1 deloc 1.510 0.020
XPA O3 P1 deloc 1.510 0.020
XPA P1 O4 single 1.610 0.020
XPA O4 C1 single 1.426 0.020
XPA C1 C2 single 1.524 0.020
XPA H2 C1 single 1.092 0.020
XPA H3 C1 single 1.092 0.020
XPA C3 C2 single 1.524 0.020
XPA C2 O7 single 1.426 0.020
XPA H4 C2 single 1.099 0.020
XPA O5 C3 single 1.426 0.020
XPA H5 C3 single 1.092 0.020
XPA H6 C3 single 1.092 0.020
XPA C4 O5 deloc 1.454 0.020
XPA O6 C4 deloc 1.220 0.020
XPA C5 C4 single 1.510 0.020
XPA C6 C5 single 1.524 0.020
XPA H7 C5 single 1.092 0.020
XPA H8 C5 single 1.092 0.020
XPA C7 C6 single 1.524 0.020
XPA H9 C6 single 1.092 0.020
XPA H10 C6 single 1.092 0.020
XPA C8 C7 single 1.524 0.020
XPA H11 C7 single 1.092 0.020
XPA H12 C7 single 1.092 0.020
XPA C9 C8 single 1.524 0.020
XPA H13 C8 single 1.092 0.020
XPA H14 C8 single 1.092 0.020
XPA C10 C9 single 1.524 0.020
XPA H15 C9 single 1.092 0.020
XPA H16 C9 single 1.092 0.020
XPA C11 C10 single 1.524 0.020
XPA H17 C10 single 1.092 0.020
XPA H18 C10 single 1.092 0.020
XPA C12 C11 single 1.524 0.020
XPA H19 C11 single 1.092 0.020
XPA H20 C11 single 1.092 0.020
XPA C13 C12 single 1.513 0.020
XPA H21 C12 single 1.092 0.020
XPA H22 C12 single 1.092 0.020
XPA H23 C13 single 1.059 0.020
XPA H24 C13 single 1.059 0.020
XPA H25 C13 single 1.059 0.020
XPA O7 C14 deloc 1.454 0.020
XPA C14 O8 deloc 1.220 0.020
XPA C15 C14 single 1.510 0.020
XPA C16 C15 single 1.524 0.020
XPA H26 C15 single 1.092 0.020
XPA H27 C15 single 1.092 0.020
XPA C17 C16 single 1.524 0.020
XPA H28 C16 single 1.092 0.020
XPA H29 C16 single 1.092 0.020
XPA C18 C17 single 1.524 0.020
XPA H30 C17 single 1.092 0.020
XPA H31 C17 single 1.092 0.020
XPA C19 C18 single 1.524 0.020
XPA H32 C18 single 1.092 0.020
XPA H33 C18 single 1.092 0.020
XPA C20 C19 single 1.524 0.020
XPA H34 C19 single 1.092 0.020
XPA H35 C19 single 1.092 0.020
XPA C21 C20 single 1.524 0.020
XPA H36 C20 single 1.092 0.020
XPA H37 C20 single 1.092 0.020
XPA C22 C21 single 1.524 0.020
XPA H38 C21 single 1.092 0.020
XPA H39 C21 single 1.092 0.020
XPA C23 C22 single 1.513 0.020
XPA H40 C22 single 1.092 0.020
XPA H41 C22 single 1.092 0.020
XPA H42 C23 single 1.059 0.020
XPA H43 C23 single 1.059 0.020
XPA H44 C23 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
XPA O8 C14 C15 120.500 3.000
XPA O8 C14 O7 119.000 3.000
XPA C15 C14 O7 120.000 3.000
XPA C14 C15 H26 109.470 3.000
XPA C14 C15 H27 109.470 3.000
XPA C14 C15 C16 109.470 3.000
XPA H26 C15 H27 107.900 3.000
XPA H26 C15 C16 109.470 3.000
XPA H27 C15 C16 109.470 3.000
XPA C15 C16 H28 109.470 3.000
XPA C15 C16 H29 109.470 3.000
XPA C15 C16 C17 111.000 3.000
XPA H28 C16 H29 107.900 3.000
XPA H28 C16 C17 109.470 3.000
XPA H29 C16 C17 109.470 3.000
XPA C16 C17 H30 109.470 3.000
XPA C16 C17 H31 109.470 3.000
XPA C16 C17 C18 111.000 3.000
XPA H30 C17 H31 107.900 3.000
XPA H30 C17 C18 109.470 3.000
XPA H31 C17 C18 109.470 3.000
XPA C17 C18 H32 109.470 3.000
XPA C17 C18 H33 109.470 3.000
XPA C17 C18 C19 111.000 3.000
XPA H32 C18 H33 107.900 3.000
XPA H32 C18 C19 109.470 3.000
XPA H33 C18 C19 109.470 3.000
XPA C18 C19 H34 109.470 3.000
XPA C18 C19 H35 109.470 3.000
XPA C18 C19 C20 111.000 3.000
XPA H34 C19 H35 107.900 3.000
XPA H34 C19 C20 109.470 3.000
XPA H35 C19 C20 109.470 3.000
XPA C19 C20 H36 109.470 3.000
XPA C19 C20 H37 109.470 3.000
XPA C19 C20 C21 111.000 3.000
XPA H36 C20 H37 107.900 3.000
XPA H36 C20 C21 109.470 3.000
XPA H37 C20 C21 109.470 3.000
XPA C20 C21 H38 109.470 3.000
XPA C20 C21 H39 109.470 3.000
XPA C20 C21 C22 111.000 3.000
XPA H38 C21 H39 107.900 3.000
XPA H38 C21 C22 109.470 3.000
XPA H39 C21 C22 109.470 3.000
XPA C21 C22 H40 109.470 3.000
XPA C21 C22 H41 109.470 3.000
XPA C21 C22 C23 111.000 3.000
XPA H40 C22 H41 107.900 3.000
XPA H40 C22 C23 109.470 3.000
XPA H41 C22 C23 109.470 3.000
XPA C22 C23 H44 109.470 3.000
XPA C22 C23 H43 109.470 3.000
XPA C22 C23 H42 109.470 3.000
XPA H44 C23 H43 109.470 3.000
XPA H44 C23 H42 109.470 3.000
XPA H43 C23 H42 109.470 3.000
XPA C14 O7 C2 111.800 3.000
XPA O7 C2 H4 109.470 3.000
XPA O7 C2 C1 109.470 3.000
XPA O7 C2 C3 109.470 3.000
XPA H4 C2 C1 108.340 3.000
XPA H4 C2 C3 108.340 3.000
XPA C1 C2 C3 109.470 3.000
XPA C2 C1 H2 109.470 3.000
XPA C2 C1 H3 109.470 3.000
XPA C2 C1 O4 109.470 3.000
XPA H2 C1 H3 107.900 3.000
XPA H2 C1 O4 109.470 3.000
XPA H3 C1 O4 109.470 3.000
XPA C1 O4 P1 120.500 3.000
XPA O4 P1 O3 108.200 3.000
XPA O4 P1 O2 108.200 3.000
XPA O4 P1 O1 108.200 3.000
XPA O3 P1 O2 119.900 3.000
XPA O3 P1 O1 119.900 3.000
XPA O2 P1 O1 119.900 3.000
XPA C2 C3 H5 109.470 3.000
XPA C2 C3 H6 109.470 3.000
XPA C2 C3 O5 109.470 3.000
XPA H5 C3 H6 107.900 3.000
XPA H5 C3 O5 109.470 3.000
XPA H6 C3 O5 109.470 3.000
XPA C3 O5 C4 120.000 3.000
XPA O5 C4 O6 119.000 3.000
XPA O5 C4 C5 120.000 3.000
XPA O6 C4 C5 120.500 3.000
XPA C4 C5 H7 109.470 3.000
XPA C4 C5 H8 109.470 3.000
XPA C4 C5 C6 109.470 3.000
XPA H7 C5 H8 107.900 3.000
XPA H7 C5 C6 109.470 3.000
XPA H8 C5 C6 109.470 3.000
XPA C5 C6 H9 109.470 3.000
XPA C5 C6 H10 109.470 3.000
XPA C5 C6 C7 111.000 3.000
XPA H9 C6 H10 107.900 3.000
XPA H9 C6 C7 109.470 3.000
XPA H10 C6 C7 109.470 3.000
XPA C6 C7 H11 109.470 3.000
XPA C6 C7 H12 109.470 3.000
XPA C6 C7 C8 111.000 3.000
XPA H11 C7 H12 107.900 3.000
XPA H11 C7 C8 109.470 3.000
XPA H12 C7 C8 109.470 3.000
XPA C7 C8 H13 109.470 3.000
XPA C7 C8 H14 109.470 3.000
XPA C7 C8 C9 111.000 3.000
XPA H13 C8 H14 107.900 3.000
XPA H13 C8 C9 109.470 3.000
XPA H14 C8 C9 109.470 3.000
XPA C8 C9 H15 109.470 3.000
XPA C8 C9 H16 109.470 3.000
XPA C8 C9 C10 111.000 3.000
XPA H15 C9 H16 107.900 3.000
XPA H15 C9 C10 109.470 3.000
XPA H16 C9 C10 109.470 3.000
XPA C9 C10 H17 109.470 3.000
XPA C9 C10 H18 109.470 3.000
XPA C9 C10 C11 111.000 3.000
XPA H17 C10 H18 107.900 3.000
XPA H17 C10 C11 109.470 3.000
XPA H18 C10 C11 109.470 3.000
XPA C10 C11 H19 109.470 3.000
XPA C10 C11 H20 109.470 3.000
XPA C10 C11 C12 111.000 3.000
XPA H19 C11 H20 107.900 3.000
XPA H19 C11 C12 109.470 3.000
XPA H20 C11 C12 109.470 3.000
XPA C11 C12 H21 109.470 3.000
XPA C11 C12 H22 109.470 3.000
XPA C11 C12 C13 111.000 3.000
XPA H21 C12 H22 107.900 3.000
XPA H21 C12 C13 109.470 3.000
XPA H22 C12 C13 109.470 3.000
XPA C12 C13 H25 109.470 3.000
XPA C12 C13 H24 109.470 3.000
XPA C12 C13 H23 109.470 3.000
XPA H25 C13 H24 109.470 3.000
XPA H25 C13 H23 109.470 3.000
XPA H24 C13 H23 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
XPA var_1 O8 C14 C15 C16 -0.069 20.000 3
XPA var_2 C14 C15 C16 C17 -179.960 20.000 3
XPA var_3 C15 C16 C17 C18 -179.964 20.000 3
XPA var_4 C16 C17 C18 C19 179.999 20.000 3
XPA var_5 C17 C18 C19 C20 179.964 20.000 3
XPA var_6 C18 C19 C20 C21 -179.999 20.000 3
XPA var_7 C19 C20 C21 C22 -179.964 20.000 3
XPA var_8 C20 C21 C22 C23 180.000 20.000 3
XPA var_9 C21 C22 C23 H42 59.985 20.000 3
XPA var_10 O8 C14 O7 C2 -0.005 20.000 1
XPA var_11 C14 O7 C2 C3 -149.400 20.000 1
XPA var_12 O7 C2 C1 O4 68.199 20.000 3
XPA var_13 C2 C1 O4 P1 179.979 20.000 1
XPA var_14 C1 O4 P1 O1 55.051 20.000 1
XPA var_15 O7 C2 C3 O5 -66.666 20.000 3
XPA var_16 C2 C3 O5 C4 179.993 20.000 1
XPA var_17 C3 O5 C4 C5 -179.989 20.000 1
XPA var_18 O5 C4 C5 C6 -179.980 20.000 3
XPA var_19 C4 C5 C6 C7 -179.986 20.000 3
XPA var_20 C5 C6 C7 C8 179.985 20.000 3
XPA var_21 C6 C7 C8 C9 179.991 20.000 3
XPA var_22 C7 C8 C9 C10 -179.964 20.000 3
XPA var_23 C8 C9 C10 C11 -179.955 20.000 3
XPA var_24 C9 C10 C11 C12 -179.991 20.000 3
XPA var_25 C10 C11 C12 C13 179.964 20.000 3
XPA var_26 C11 C12 C13 H23 60.000 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
XPA chir_01 C2 C1 C3 O7 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
XPA plan-1 C4 0.020
XPA plan-1 O5 0.020
XPA plan-1 O6 0.020
XPA plan-1 C5 0.020
XPA plan-2 C14 0.020
XPA plan-2 O7 0.020
XPA plan-2 O8 0.020
XPA plan-2 C15 0.020
# ------------------------------------------------------
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