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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
PDT PDT '1,3-PROPANEDITHIOL ' non-polymer 13 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDT
#
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
PDT S2 S SH1 0.000 0.000 0.000 0.000
PDT HS2 H H 0.000 1.092 0.000 0.759
PDT C3 C CH2 0.000 -1.185 0.000 1.373
PDT H31 H H 0.000 -1.032 0.891 1.985
PDT H32 H H 0.000 -1.032 -0.891 1.985
PDT C2 C CH2 0.000 -2.610 0.000 0.817
PDT H21 H H 0.000 -2.761 -0.891 0.204
PDT H22 H H 0.000 -2.761 0.891 0.204
PDT C1 C CH2 0.000 -3.609 0.000 1.975
PDT H11 H H 0.000 -3.456 0.891 2.587
PDT H12 H H 0.000 -3.456 -0.891 2.587
PDT S1 S SH1 0.000 -5.299 0.000 1.316
PDT HS1 H H 0.000 -5.910 0.000 2.498
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
PDT S2 n/a C3 START
PDT HS2 S2 . .
PDT C3 S2 C2 .
PDT H31 C3 . .
PDT H32 C3 . .
PDT C2 C3 C1 .
PDT H21 C2 . .
PDT H22 C2 . .
PDT C1 C2 S1 .
PDT H11 C1 . .
PDT H12 C1 . .
PDT S1 C1 HS1 .
PDT HS1 S1 . 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
PDT C1 C2 single 1.524 0.020
PDT C2 C3 single 1.524 0.020
PDT H21 C2 single 1.092 0.020
PDT H22 C2 single 1.092 0.020
PDT S1 C1 single 1.810 0.020
PDT H11 C1 single 1.092 0.020
PDT H12 C1 single 1.092 0.020
PDT HS1 S1 single 1.330 0.020
PDT C3 S2 single 1.810 0.020
PDT H31 C3 single 1.092 0.020
PDT H32 C3 single 1.092 0.020
PDT HS2 S2 single 1.330 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
PDT HS2 S2 C3 96.000 3.000
PDT S2 C3 H31 109.470 3.000
PDT S2 C3 H32 109.470 3.000
PDT S2 C3 C2 109.470 3.000
PDT H31 C3 H32 107.900 3.000
PDT H31 C3 C2 109.470 3.000
PDT H32 C3 C2 109.470 3.000
PDT C3 C2 H21 109.470 3.000
PDT C3 C2 H22 109.470 3.000
PDT C3 C2 C1 111.000 3.000
PDT H21 C2 H22 107.900 3.000
PDT H21 C2 C1 109.470 3.000
PDT H22 C2 C1 109.470 3.000
PDT C2 C1 H11 109.470 3.000
PDT C2 C1 H12 109.470 3.000
PDT C2 C1 S1 109.470 3.000
PDT H11 C1 H12 107.900 3.000
PDT H11 C1 S1 109.470 3.000
PDT H12 C1 S1 109.470 3.000
PDT C1 S1 HS1 96.000 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
PDT var_1 HS2 S2 C3 C2 180.000 20.000 1
PDT var_2 S2 C3 C2 C1 180.000 20.000 3
PDT var_3 C3 C2 C1 S1 180.000 20.000 3
PDT var_4 C2 C1 S1 HS1 180.000 20.000 1
# ------------------------------------------------------
|
