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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
PE9 PE9 'PENTAN-1-OL ' non-polymer 18 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PE9
#
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
PE9 OAB O OH1 0.000 0.000 0.000 0.000
PE9 HAB H H 0.000 0.682 -0.685 0.000
PE9 CAD C CH2 0.000 -1.291 -0.614 0.000
PE9 HAD1 H H 0.000 -1.397 -1.236 0.891
PE9 HAD2 H H 0.000 -1.397 -1.236 -0.891
PE9 CAF C CH2 0.000 -2.370 0.469 0.000
PE9 HAF1 H H 0.000 -2.262 1.091 -0.891
PE9 HAF2 H H 0.000 -2.262 1.091 0.891
PE9 CAE C CH2 0.000 -3.752 -0.188 0.000
PE9 HAE1 H H 0.000 -3.858 -0.810 0.891
PE9 HAE2 H H 0.000 -3.858 -0.810 -0.891
PE9 CAC C CH2 0.000 -4.832 0.896 0.000
PE9 HAC1 H H 0.000 -4.724 1.518 -0.891
PE9 HAC2 H H 0.000 -4.724 1.518 0.891
PE9 CAA C CH3 0.000 -6.214 0.239 0.000
PE9 HAA3 H H 0.000 -6.321 -0.365 -0.865
PE9 HAA2 H H 0.000 -6.321 -0.365 0.865
PE9 HAA1 H H 0.000 -6.965 0.987 0.000
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
PE9 OAB n/a CAD START
PE9 HAB OAB . .
PE9 CAD OAB CAF .
PE9 HAD1 CAD . .
PE9 HAD2 CAD . .
PE9 CAF CAD CAE .
PE9 HAF1 CAF . .
PE9 HAF2 CAF . .
PE9 CAE CAF CAC .
PE9 HAE1 CAE . .
PE9 HAE2 CAE . .
PE9 CAC CAE CAA .
PE9 HAC1 CAC . .
PE9 HAC2 CAC . .
PE9 CAA CAC HAA1 .
PE9 HAA3 CAA . .
PE9 HAA2 CAA . .
PE9 HAA1 CAA . 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
PE9 CAA CAC single 1.513 0.020
PE9 HAA1 CAA single 1.059 0.020
PE9 HAA2 CAA single 1.059 0.020
PE9 HAA3 CAA single 1.059 0.020
PE9 CAC CAE single 1.524 0.020
PE9 HAC1 CAC single 1.092 0.020
PE9 HAC2 CAC single 1.092 0.020
PE9 CAE CAF single 1.524 0.020
PE9 HAE1 CAE single 1.092 0.020
PE9 HAE2 CAE single 1.092 0.020
PE9 CAF CAD single 1.524 0.020
PE9 HAF1 CAF single 1.092 0.020
PE9 HAF2 CAF single 1.092 0.020
PE9 CAD OAB single 1.432 0.020
PE9 HAD1 CAD single 1.092 0.020
PE9 HAD2 CAD single 1.092 0.020
PE9 HAB OAB 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
PE9 HAB OAB CAD 109.470 3.000
PE9 OAB CAD HAD1 109.470 3.000
PE9 OAB CAD HAD2 109.470 3.000
PE9 OAB CAD CAF 109.470 3.000
PE9 HAD1 CAD HAD2 107.900 3.000
PE9 HAD1 CAD CAF 109.470 3.000
PE9 HAD2 CAD CAF 109.470 3.000
PE9 CAD CAF HAF1 109.470 3.000
PE9 CAD CAF HAF2 109.470 3.000
PE9 CAD CAF CAE 111.000 3.000
PE9 HAF1 CAF HAF2 107.900 3.000
PE9 HAF1 CAF CAE 109.470 3.000
PE9 HAF2 CAF CAE 109.470 3.000
PE9 CAF CAE HAE1 109.470 3.000
PE9 CAF CAE HAE2 109.470 3.000
PE9 CAF CAE CAC 111.000 3.000
PE9 HAE1 CAE HAE2 107.900 3.000
PE9 HAE1 CAE CAC 109.470 3.000
PE9 HAE2 CAE CAC 109.470 3.000
PE9 CAE CAC HAC1 109.470 3.000
PE9 CAE CAC HAC2 109.470 3.000
PE9 CAE CAC CAA 111.000 3.000
PE9 HAC1 CAC HAC2 107.900 3.000
PE9 HAC1 CAC CAA 109.470 3.000
PE9 HAC2 CAC CAA 109.470 3.000
PE9 CAC CAA HAA3 109.470 3.000
PE9 CAC CAA HAA2 109.470 3.000
PE9 CAC CAA HAA1 109.470 3.000
PE9 HAA3 CAA HAA2 109.470 3.000
PE9 HAA3 CAA HAA1 109.470 3.000
PE9 HAA2 CAA HAA1 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
PE9 var_1 HAB OAB CAD CAF 180.000 20.000 1
PE9 var_2 OAB CAD CAF CAE 180.000 20.000 3
PE9 var_3 CAD CAF CAE CAC 180.000 20.000 3
PE9 var_4 CAF CAE CAC CAA 180.000 20.000 3
PE9 var_5 CAE CAC CAA HAA1 180.000 20.000 3
# ------------------------------------------------------
|
