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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
PLM PLM 'PALMITIC ACID ' non-polymer 49 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLM
#
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
PLM O2 O OC -0.500 0.000 0.000 0.000
PLM C1 C C 0.000 -0.273 -0.013 -1.221
PLM O1 O OC -0.500 0.649 -0.019 -2.067
PLM C2 C CH2 0.000 -1.710 -0.019 -1.672
PLM H21 H H 0.000 -1.900 -0.916 -2.265
PLM H22 H H 0.000 -1.902 0.867 -2.281
PLM C3 C CH2 0.000 -2.630 -0.008 -0.450
PLM H31 H H 0.000 -2.436 0.889 0.142
PLM H32 H H 0.000 -2.434 -0.893 0.159
PLM C4 C CH2 0.000 -4.089 -0.014 -0.907
PLM H41 H H 0.000 -4.279 -0.912 -1.499
PLM H42 H H 0.000 -4.281 0.870 -1.517
PLM C5 C CH2 0.000 -5.007 -0.003 0.315
PLM H51 H H 0.000 -4.814 0.895 0.906
PLM H52 H H 0.000 -4.812 -0.888 0.924
PLM C6 C CH2 0.000 -6.468 -0.009 -0.143
PLM H61 H H 0.000 -6.658 -0.907 -0.735
PLM H62 H H 0.000 -6.661 0.876 -0.753
PLM C7 C CH2 0.000 -7.386 0.001 1.080
PLM H71 H H 0.000 -7.193 0.898 1.672
PLM H72 H H 0.000 -7.191 -0.884 1.689
PLM C8 C CH2 0.000 -8.844 -0.004 0.622
PLM H81 H H 0.000 -9.035 -0.901 0.029
PLM H82 H H 0.000 -9.037 0.881 0.012
PLM C9 C CH2 0.000 -9.764 0.006 1.845
PLM H91 H H 0.000 -9.571 0.904 2.436
PLM H92 H H 0.000 -9.568 -0.879 2.454
PLM CA C CH2 0.000 -11.223 0.000 1.387
PLM HA1 H H 0.000 -11.414 -0.898 0.795
PLM HA2 H H 0.000 -11.416 0.884 0.776
PLM CB C CH2 0.000 -12.143 0.011 2.610
PLM HB1 H H 0.000 -11.950 0.909 3.201
PLM HB2 H H 0.000 -11.947 -0.873 3.219
PLM CC C CH2 0.000 -13.602 0.005 2.152
PLM HC1 H H 0.000 -13.793 -0.892 1.559
PLM HC2 H H 0.000 -13.795 0.890 1.542
PLM CD C CH2 0.000 -14.521 0.015 3.374
PLM HD1 H H 0.000 -14.327 0.912 3.966
PLM HD2 H H 0.000 -14.325 -0.870 3.983
PLM CE C CH2 0.000 -15.981 0.010 2.917
PLM HE1 H H 0.000 -16.172 -0.887 2.324
PLM HE2 H H 0.000 -16.173 0.895 2.307
PLM CF C CH2 0.000 -16.900 0.020 4.138
PLM HF1 H H 0.000 -16.706 0.918 4.730
PLM HF2 H H 0.000 -16.704 -0.865 4.747
PLM CG C CH3 0.000 -18.358 0.014 3.681
PLM HG3 H H 0.000 -18.551 0.872 3.089
PLM HG2 H H 0.000 -18.548 -0.857 3.107
PLM HG1 H H 0.000 -18.997 0.022 4.527
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
PLM O2 n/a C1 START
PLM C1 O2 C2 .
PLM O1 C1 . .
PLM C2 C1 C3 .
PLM H21 C2 . .
PLM H22 C2 . .
PLM C3 C2 C4 .
PLM H31 C3 . .
PLM H32 C3 . .
PLM C4 C3 C5 .
PLM H41 C4 . .
PLM H42 C4 . .
PLM C5 C4 C6 .
PLM H51 C5 . .
PLM H52 C5 . .
PLM C6 C5 C7 .
PLM H61 C6 . .
PLM H62 C6 . .
PLM C7 C6 C8 .
PLM H71 C7 . .
PLM H72 C7 . .
PLM C8 C7 C9 .
PLM H81 C8 . .
PLM H82 C8 . .
PLM C9 C8 CA .
PLM H91 C9 . .
PLM H92 C9 . .
PLM CA C9 CB .
PLM HA1 CA . .
PLM HA2 CA . .
PLM CB CA CC .
PLM HB1 CB . .
PLM HB2 CB . .
PLM CC CB CD .
PLM HC1 CC . .
PLM HC2 CC . .
PLM CD CC CE .
PLM HD1 CD . .
PLM HD2 CD . .
PLM CE CD CF .
PLM HE1 CE . .
PLM HE2 CE . .
PLM CF CE CG .
PLM HF1 CF . .
PLM HF2 CF . .
PLM CG CF HG1 .
PLM HG3 CG . .
PLM HG2 CG . .
PLM HG1 CG . 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
PLM O1 C1 deloc 1.250 0.020
PLM C1 O2 deloc 1.250 0.020
PLM C2 C1 single 1.510 0.020
PLM C3 C2 single 1.524 0.020
PLM H21 C2 single 1.092 0.020
PLM H22 C2 single 1.092 0.020
PLM C4 C3 single 1.524 0.020
PLM H31 C3 single 1.092 0.020
PLM H32 C3 single 1.092 0.020
PLM C5 C4 single 1.524 0.020
PLM H41 C4 single 1.092 0.020
PLM H42 C4 single 1.092 0.020
PLM C6 C5 single 1.524 0.020
PLM H51 C5 single 1.092 0.020
PLM H52 C5 single 1.092 0.020
PLM C7 C6 single 1.524 0.020
PLM H61 C6 single 1.092 0.020
PLM H62 C6 single 1.092 0.020
PLM C8 C7 single 1.524 0.020
PLM H71 C7 single 1.092 0.020
PLM H72 C7 single 1.092 0.020
PLM C9 C8 single 1.524 0.020
PLM H81 C8 single 1.092 0.020
PLM H82 C8 single 1.092 0.020
PLM CA C9 single 1.524 0.020
PLM H91 C9 single 1.092 0.020
PLM H92 C9 single 1.092 0.020
PLM CB CA single 1.524 0.020
PLM HA1 CA single 1.092 0.020
PLM HA2 CA single 1.092 0.020
PLM CC CB single 1.524 0.020
PLM HB1 CB single 1.092 0.020
PLM HB2 CB single 1.092 0.020
PLM CD CC single 1.524 0.020
PLM HC1 CC single 1.092 0.020
PLM HC2 CC single 1.092 0.020
PLM CE CD single 1.524 0.020
PLM HD1 CD single 1.092 0.020
PLM HD2 CD single 1.092 0.020
PLM CF CE single 1.524 0.020
PLM HE1 CE single 1.092 0.020
PLM HE2 CE single 1.092 0.020
PLM CG CF single 1.513 0.020
PLM HF1 CF single 1.092 0.020
PLM HF2 CF single 1.092 0.020
PLM HG1 CG single 1.059 0.020
PLM HG2 CG single 1.059 0.020
PLM HG3 CG 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
PLM O2 C1 O1 123.000 3.000
PLM O2 C1 C2 118.500 3.000
PLM O1 C1 C2 118.500 3.000
PLM C1 C2 H21 109.470 3.000
PLM C1 C2 H22 109.470 3.000
PLM C1 C2 C3 109.470 3.000
PLM H21 C2 H22 107.900 3.000
PLM H21 C2 C3 109.470 3.000
PLM H22 C2 C3 109.470 3.000
PLM C2 C3 H31 109.470 3.000
PLM C2 C3 H32 109.470 3.000
PLM C2 C3 C4 111.000 3.000
PLM H31 C3 H32 107.900 3.000
PLM H31 C3 C4 109.470 3.000
PLM H32 C3 C4 109.470 3.000
PLM C3 C4 H41 109.470 3.000
PLM C3 C4 H42 109.470 3.000
PLM C3 C4 C5 111.000 3.000
PLM H41 C4 H42 107.900 3.000
PLM H41 C4 C5 109.470 3.000
PLM H42 C4 C5 109.470 3.000
PLM C4 C5 H51 109.470 3.000
PLM C4 C5 H52 109.470 3.000
PLM C4 C5 C6 111.000 3.000
PLM H51 C5 H52 107.900 3.000
PLM H51 C5 C6 109.470 3.000
PLM H52 C5 C6 109.470 3.000
PLM C5 C6 H61 109.470 3.000
PLM C5 C6 H62 109.470 3.000
PLM C5 C6 C7 111.000 3.000
PLM H61 C6 H62 107.900 3.000
PLM H61 C6 C7 109.470 3.000
PLM H62 C6 C7 109.470 3.000
PLM C6 C7 H71 109.470 3.000
PLM C6 C7 H72 109.470 3.000
PLM C6 C7 C8 111.000 3.000
PLM H71 C7 H72 107.900 3.000
PLM H71 C7 C8 109.470 3.000
PLM H72 C7 C8 109.470 3.000
PLM C7 C8 H81 109.470 3.000
PLM C7 C8 H82 109.470 3.000
PLM C7 C8 C9 111.000 3.000
PLM H81 C8 H82 107.900 3.000
PLM H81 C8 C9 109.470 3.000
PLM H82 C8 C9 109.470 3.000
PLM C8 C9 H91 109.470 3.000
PLM C8 C9 H92 109.470 3.000
PLM C8 C9 CA 111.000 3.000
PLM H91 C9 H92 107.900 3.000
PLM H91 C9 CA 109.470 3.000
PLM H92 C9 CA 109.470 3.000
PLM C9 CA HA1 109.470 3.000
PLM C9 CA HA2 109.470 3.000
PLM C9 CA CB 111.000 3.000
PLM HA1 CA HA2 107.900 3.000
PLM HA1 CA CB 109.470 3.000
PLM HA2 CA CB 109.470 3.000
PLM CA CB HB1 109.470 3.000
PLM CA CB HB2 109.470 3.000
PLM CA CB CC 111.000 3.000
PLM HB1 CB HB2 107.900 3.000
PLM HB1 CB CC 109.470 3.000
PLM HB2 CB CC 109.470 3.000
PLM CB CC HC1 109.470 3.000
PLM CB CC HC2 109.470 3.000
PLM CB CC CD 111.000 3.000
PLM HC1 CC HC2 107.900 3.000
PLM HC1 CC CD 109.470 3.000
PLM HC2 CC CD 109.470 3.000
PLM CC CD HD1 109.470 3.000
PLM CC CD HD2 109.470 3.000
PLM CC CD CE 111.000 3.000
PLM HD1 CD HD2 107.900 3.000
PLM HD1 CD CE 109.470 3.000
PLM HD2 CD CE 109.470 3.000
PLM CD CE HE1 109.470 3.000
PLM CD CE HE2 109.470 3.000
PLM CD CE CF 111.000 3.000
PLM HE1 CE HE2 107.900 3.000
PLM HE1 CE CF 109.470 3.000
PLM HE2 CE CF 109.470 3.000
PLM CE CF HF1 109.470 3.000
PLM CE CF HF2 109.470 3.000
PLM CE CF CG 111.000 3.000
PLM HF1 CF HF2 107.900 3.000
PLM HF1 CF CG 109.470 3.000
PLM HF2 CF CG 109.470 3.000
PLM CF CG HG3 109.470 3.000
PLM CF CG HG2 109.470 3.000
PLM CF CG HG1 109.470 3.000
PLM HG3 CG HG2 109.470 3.000
PLM HG3 CG HG1 109.470 3.000
PLM HG2 CG HG1 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
PLM var_1 O2 C1 C2 C3 -0.072 20.000 3
PLM var_2 C1 C2 C3 C4 -179.965 20.000 3
PLM var_3 C2 C3 C4 C5 -179.960 20.000 3
PLM var_4 C3 C4 C5 C6 180.000 20.000 3
PLM var_5 C4 C5 C6 C7 179.960 20.000 3
PLM var_6 C5 C6 C7 C8 179.960 20.000 3
PLM var_7 C6 C7 C8 C9 180.000 20.000 3
PLM var_8 C7 C8 C9 CA -179.960 20.000 3
PLM var_9 C8 C9 CA CB -179.960 20.000 3
PLM var_10 C9 CA CB CC 180.000 20.000 3
PLM var_11 CA CB CC CD 179.960 20.000 3
PLM var_12 CB CC CD CE 179.960 20.000 3
PLM var_13 CC CD CE CF -180.000 20.000 3
PLM var_14 CD CE CF CG -179.960 20.000 3
PLM var_15 CE CF CG HG1 -179.967 20.000 3
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
PLM plan-1 C1 0.020
PLM plan-1 O1 0.000
PLM plan-1 O2 0.000
PLM plan-1 C2 0.000
# ------------------------------------------------------
|
