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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
PL3 PL3 'HEXADECAN-1-OL ' non-polymer 51 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL3
#
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
PL3 O1 O OH1 0.000 0.000 0.000 0.000
PL3 HO H H 0.000 0.234 -0.057 -0.936
PL3 C1 C CH2 0.000 -1.133 -0.818 0.252
PL3 H1C1 H H 0.000 -1.340 -0.825 1.324
PL3 H1C2 H H 0.000 -0.923 -1.836 -0.083
PL3 C2 C CH2 0.000 -2.343 -0.276 -0.497
PL3 H2C1 H H 0.000 -2.108 -0.274 -1.563
PL3 H2C2 H H 0.000 -2.517 0.749 -0.162
PL3 C3 C CH2 0.000 -3.601 -1.115 -0.252
PL3 H3C1 H H 0.000 -3.829 -1.094 0.816
PL3 H3C2 H H 0.000 -3.398 -2.142 -0.560
PL3 C4 C CH2 0.000 -4.794 -0.571 -1.040
PL3 H4C1 H H 0.000 -4.536 -0.569 -2.101
PL3 H4C2 H H 0.000 -4.988 0.452 -0.712
PL3 C5 C CH2 0.000 -6.044 -1.425 -0.819
PL3 H5C1 H H 0.000 -6.266 -1.444 0.250
PL3 H5C2 H H 0.000 -5.836 -2.440 -1.165
PL3 C6 C CH2 0.000 -7.244 -0.860 -1.582
PL3 H6C1 H H 0.000 -6.993 -0.816 -2.643
PL3 H6C2 H H 0.000 -7.447 0.148 -1.214
PL3 C7 C CH2 0.000 -8.485 -1.735 -1.386
PL3 H7C1 H H 0.000 -8.682 -1.787 -0.314
PL3 H7C2 H H 0.000 -8.243 -2.733 -1.760
PL3 C8 C CH2 0.000 -9.727 -1.205 -2.110
PL3 H8C1 H H 0.000 -9.507 -1.201 -3.180
PL3 H8C2 H H 0.000 -9.893 -0.180 -1.770
PL3 C9 C CH2 0.000 -10.984 -2.040 -1.849
PL3 H9C1 H H 0.000 -11.129 -2.083 -0.768
PL3 H9C2 H H 0.000 -10.794 -3.045 -2.230
PL3 CA C CH2 0.000 -12.241 -1.469 -2.513
PL3 HAC1 H H 0.000 -12.032 -1.439 -3.584
PL3 HAC2 H H 0.000 -12.349 -0.451 -2.135
PL3 CB C CH2 0.000 -13.538 -2.247 -2.267
PL3 HBC1 H H 0.000 -13.652 -2.316 -1.183
PL3 HBC2 H H 0.000 -13.379 -3.245 -2.680
PL3 CC C CH2 0.000 -14.804 -1.637 -2.877
PL3 HCC1 H H 0.000 -14.603 -1.519 -3.944
PL3 HCC2 H H 0.000 -14.919 -0.652 -2.419
PL3 CD C CH2 0.000 -16.091 -2.445 -2.684
PL3 HDC1 H H 0.000 -16.279 -2.508 -1.610
PL3 HDC2 H H 0.000 -15.910 -3.446 -3.080
PL3 CE C CH2 0.000 -17.306 -1.831 -3.381
PL3 HEC1 H H 0.000 -17.123 -1.826 -4.458
PL3 HEC2 H H 0.000 -17.426 -0.804 -3.029
PL3 CF C CH2 0.000 -18.577 -2.626 -3.081
PL3 HFC1 H H 0.000 -18.721 -2.652 -1.999
PL3 HFC2 H H 0.000 -18.444 -3.643 -3.454
PL3 CG C CH3 0.000 -19.795 -1.998 -3.740
PL3 HGC3 H H 0.000 -19.924 -1.010 -3.379
PL3 HGC2 H H 0.000 -19.658 -1.974 -4.790
PL3 HGC1 H H 0.000 -20.657 -2.570 -3.511
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
PL3 O1 n/a C1 START
PL3 HO O1 . .
PL3 C1 O1 C2 .
PL3 H1C1 C1 . .
PL3 H1C2 C1 . .
PL3 C2 C1 C3 .
PL3 H2C1 C2 . .
PL3 H2C2 C2 . .
PL3 C3 C2 C4 .
PL3 H3C1 C3 . .
PL3 H3C2 C3 . .
PL3 C4 C3 C5 .
PL3 H4C1 C4 . .
PL3 H4C2 C4 . .
PL3 C5 C4 C6 .
PL3 H5C1 C5 . .
PL3 H5C2 C5 . .
PL3 C6 C5 C7 .
PL3 H6C1 C6 . .
PL3 H6C2 C6 . .
PL3 C7 C6 C8 .
PL3 H7C1 C7 . .
PL3 H7C2 C7 . .
PL3 C8 C7 C9 .
PL3 H8C1 C8 . .
PL3 H8C2 C8 . .
PL3 C9 C8 CA .
PL3 H9C1 C9 . .
PL3 H9C2 C9 . .
PL3 CA C9 CB .
PL3 HAC1 CA . .
PL3 HAC2 CA . .
PL3 CB CA CC .
PL3 HBC1 CB . .
PL3 HBC2 CB . .
PL3 CC CB CD .
PL3 HCC1 CC . .
PL3 HCC2 CC . .
PL3 CD CC CE .
PL3 HDC1 CD . .
PL3 HDC2 CD . .
PL3 CE CD CF .
PL3 HEC1 CE . .
PL3 HEC2 CE . .
PL3 CF CE CG .
PL3 HFC1 CF . .
PL3 HFC2 CF . .
PL3 CG CF HGC1 .
PL3 HGC3 CG . .
PL3 HGC2 CG . .
PL3 HGC1 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
PL3 C1 O1 single 1.432 0.020
PL3 C2 C1 single 1.524 0.020
PL3 C3 C2 single 1.524 0.020
PL3 C4 C3 single 1.524 0.020
PL3 C5 C4 single 1.524 0.020
PL3 C6 C5 single 1.524 0.020
PL3 C7 C6 single 1.524 0.020
PL3 C8 C7 single 1.524 0.020
PL3 C9 C8 single 1.524 0.020
PL3 CA C9 single 1.524 0.020
PL3 CB CA single 1.524 0.020
PL3 CC CB single 1.524 0.020
PL3 CD CC single 1.524 0.020
PL3 CE CD single 1.524 0.020
PL3 CF CE single 1.524 0.020
PL3 CG CF single 1.513 0.020
PL3 H1C1 C1 single 1.092 0.020
PL3 H1C2 C1 single 1.092 0.020
PL3 H2C1 C2 single 1.092 0.020
PL3 H2C2 C2 single 1.092 0.020
PL3 H3C1 C3 single 1.092 0.020
PL3 H3C2 C3 single 1.092 0.020
PL3 H4C1 C4 single 1.092 0.020
PL3 H4C2 C4 single 1.092 0.020
PL3 H5C1 C5 single 1.092 0.020
PL3 H5C2 C5 single 1.092 0.020
PL3 H6C1 C6 single 1.092 0.020
PL3 H6C2 C6 single 1.092 0.020
PL3 H7C1 C7 single 1.092 0.020
PL3 H7C2 C7 single 1.092 0.020
PL3 H8C1 C8 single 1.092 0.020
PL3 H8C2 C8 single 1.092 0.020
PL3 H9C1 C9 single 1.092 0.020
PL3 H9C2 C9 single 1.092 0.020
PL3 HAC1 CA single 1.092 0.020
PL3 HAC2 CA single 1.092 0.020
PL3 HBC1 CB single 1.092 0.020
PL3 HBC2 CB single 1.092 0.020
PL3 HCC1 CC single 1.092 0.020
PL3 HCC2 CC single 1.092 0.020
PL3 HDC1 CD single 1.092 0.020
PL3 HDC2 CD single 1.092 0.020
PL3 HEC1 CE single 1.092 0.020
PL3 HEC2 CE single 1.092 0.020
PL3 HFC1 CF single 1.092 0.020
PL3 HFC2 CF single 1.092 0.020
PL3 HGC1 CG single 1.059 0.020
PL3 HGC2 CG single 1.059 0.020
PL3 HGC3 CG single 1.059 0.020
PL3 HO O1 single 0.967 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
PL3 HO O1 C1 109.470 3.000
PL3 O1 C1 H1C1 109.470 3.000
PL3 O1 C1 H1C2 109.470 3.000
PL3 O1 C1 C2 109.470 3.000
PL3 H1C1 C1 H1C2 107.900 3.000
PL3 H1C1 C1 C2 109.470 3.000
PL3 H1C2 C1 C2 109.470 3.000
PL3 C1 C2 H2C1 109.470 3.000
PL3 C1 C2 H2C2 109.470 3.000
PL3 C1 C2 C3 111.000 3.000
PL3 H2C1 C2 H2C2 107.900 3.000
PL3 H2C1 C2 C3 109.470 3.000
PL3 H2C2 C2 C3 109.470 3.000
PL3 C2 C3 H3C1 109.470 3.000
PL3 C2 C3 H3C2 109.470 3.000
PL3 C2 C3 C4 111.000 3.000
PL3 H3C1 C3 H3C2 107.900 3.000
PL3 H3C1 C3 C4 109.470 3.000
PL3 H3C2 C3 C4 109.470 3.000
PL3 C3 C4 H4C1 109.470 3.000
PL3 C3 C4 H4C2 109.470 3.000
PL3 C3 C4 C5 111.000 3.000
PL3 H4C1 C4 H4C2 107.900 3.000
PL3 H4C1 C4 C5 109.470 3.000
PL3 H4C2 C4 C5 109.470 3.000
PL3 C4 C5 H5C1 109.470 3.000
PL3 C4 C5 H5C2 109.470 3.000
PL3 C4 C5 C6 111.000 3.000
PL3 H5C1 C5 H5C2 107.900 3.000
PL3 H5C1 C5 C6 109.470 3.000
PL3 H5C2 C5 C6 109.470 3.000
PL3 C5 C6 H6C1 109.470 3.000
PL3 C5 C6 H6C2 109.470 3.000
PL3 C5 C6 C7 111.000 3.000
PL3 H6C1 C6 H6C2 107.900 3.000
PL3 H6C1 C6 C7 109.470 3.000
PL3 H6C2 C6 C7 109.470 3.000
PL3 C6 C7 H7C1 109.470 3.000
PL3 C6 C7 H7C2 109.470 3.000
PL3 C6 C7 C8 111.000 3.000
PL3 H7C1 C7 H7C2 107.900 3.000
PL3 H7C1 C7 C8 109.470 3.000
PL3 H7C2 C7 C8 109.470 3.000
PL3 C7 C8 H8C1 109.470 3.000
PL3 C7 C8 H8C2 109.470 3.000
PL3 C7 C8 C9 111.000 3.000
PL3 H8C1 C8 H8C2 107.900 3.000
PL3 H8C1 C8 C9 109.470 3.000
PL3 H8C2 C8 C9 109.470 3.000
PL3 C8 C9 H9C1 109.470 3.000
PL3 C8 C9 H9C2 109.470 3.000
PL3 C8 C9 CA 111.000 3.000
PL3 H9C1 C9 H9C2 107.900 3.000
PL3 H9C1 C9 CA 109.470 3.000
PL3 H9C2 C9 CA 109.470 3.000
PL3 C9 CA HAC1 109.470 3.000
PL3 C9 CA HAC2 109.470 3.000
PL3 C9 CA CB 111.000 3.000
PL3 HAC1 CA HAC2 107.900 3.000
PL3 HAC1 CA CB 109.470 3.000
PL3 HAC2 CA CB 109.470 3.000
PL3 CA CB HBC1 109.470 3.000
PL3 CA CB HBC2 109.470 3.000
PL3 CA CB CC 111.000 3.000
PL3 HBC1 CB HBC2 107.900 3.000
PL3 HBC1 CB CC 109.470 3.000
PL3 HBC2 CB CC 109.470 3.000
PL3 CB CC HCC1 109.470 3.000
PL3 CB CC HCC2 109.470 3.000
PL3 CB CC CD 111.000 3.000
PL3 HCC1 CC HCC2 107.900 3.000
PL3 HCC1 CC CD 109.470 3.000
PL3 HCC2 CC CD 109.470 3.000
PL3 CC CD HDC1 109.470 3.000
PL3 CC CD HDC2 109.470 3.000
PL3 CC CD CE 111.000 3.000
PL3 HDC1 CD HDC2 107.900 3.000
PL3 HDC1 CD CE 109.470 3.000
PL3 HDC2 CD CE 109.470 3.000
PL3 CD CE HEC1 109.470 3.000
PL3 CD CE HEC2 109.470 3.000
PL3 CD CE CF 111.000 3.000
PL3 HEC1 CE HEC2 107.900 3.000
PL3 HEC1 CE CF 109.470 3.000
PL3 HEC2 CE CF 109.470 3.000
PL3 CE CF HFC1 109.470 3.000
PL3 CE CF HFC2 109.470 3.000
PL3 CE CF CG 111.000 3.000
PL3 HFC1 CF HFC2 107.900 3.000
PL3 HFC1 CF CG 109.470 3.000
PL3 HFC2 CF CG 109.470 3.000
PL3 CF CG HGC3 109.470 3.000
PL3 CF CG HGC2 109.470 3.000
PL3 CF CG HGC1 109.470 3.000
PL3 HGC3 CG HGC2 109.470 3.000
PL3 HGC3 CG HGC1 109.470 3.000
PL3 HGC2 CG HGC1 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
PL3 var_1 HO O1 C1 C2 -64.897 20.000 1
PL3 var_2 O1 C1 C2 C3 -179.512 20.000 3
PL3 var_3 C1 C2 C3 C4 -178.633 20.000 3
PL3 var_4 C2 C3 C4 C5 178.812 20.000 3
PL3 var_5 C3 C4 C5 C6 178.635 20.000 3
PL3 var_6 C4 C5 C6 C7 178.631 20.000 3
PL3 var_7 C5 C6 C7 C8 179.059 20.000 3
PL3 var_8 C6 C7 C8 C9 -176.798 20.000 3
PL3 var_9 C7 C8 C9 CA 177.019 20.000 3
PL3 var_10 C8 C9 CA CB -178.910 20.000 3
PL3 var_11 C9 CA CB CC 177.173 20.000 3
PL3 var_12 CA CB CC CD 177.413 20.000 3
PL3 var_13 CB CC CD CE -176.657 20.000 3
PL3 var_14 CC CD CE CF -176.294 20.000 3
PL3 var_15 CD CE CF CG 178.416 20.000 3
PL3 var_16 CE CF CG HGC1 -179.888 20.000 3
# ------------------------------------------------------
|
