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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
PTF PTF '[(METHYLSULFANYL)METHYL]BENZENE ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTF
#
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
PTF C1 C CH3 0.000 0.000 0.000 0.000
PTF H11 H H 0.000 0.701 0.774 0.196
PTF H12 H H 0.000 -0.090 -0.610 0.865
PTF H13 H H 0.000 0.359 -0.594 -0.805
PTF S2 S S2 0.000 -1.612 0.715 -0.427
PTF C3 C CH2 0.000 -2.567 -0.803 -0.700
PTF H31 H H 0.000 -2.574 -1.398 0.215
PTF H32 H H 0.000 -2.109 -1.380 -1.506
PTF C4 C CR6 0.000 -3.980 -0.443 -1.077
PTF C9 C CR16 0.000 -4.318 -0.268 -2.405
PTF H9 H H 0.000 -3.566 -0.389 -3.175
PTF C8 C CR16 0.000 -5.615 0.060 -2.751
PTF H8 H H 0.000 -5.879 0.198 -3.793
PTF C7 C CR16 0.000 -6.576 0.212 -1.769
PTF H7 H H 0.000 -7.592 0.470 -2.040
PTF C6 C CR16 0.000 -6.239 0.035 -0.441
PTF H6 H H 0.000 -6.991 0.156 0.329
PTF C5 C CR16 0.000 -4.942 -0.296 -0.095
PTF H5 H H 0.000 -4.679 -0.440 0.946
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
PTF C1 n/a S2 START
PTF H11 C1 . .
PTF H12 C1 . .
PTF H13 C1 . .
PTF S2 C1 C3 .
PTF C3 S2 C4 .
PTF H31 C3 . .
PTF H32 C3 . .
PTF C4 C3 C9 .
PTF C9 C4 C8 .
PTF H9 C9 . .
PTF C8 C9 C7 .
PTF H8 C8 . .
PTF C7 C8 C6 .
PTF H7 C7 . .
PTF C6 C7 C5 .
PTF H6 C6 . .
PTF C5 C6 H5 .
PTF H5 C5 . END
PTF C4 C5 . ADD
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
PTF S2 C1 single 1.762 0.020
PTF H11 C1 single 1.059 0.020
PTF H12 C1 single 1.059 0.020
PTF H13 C1 single 1.059 0.020
PTF C3 S2 single 1.762 0.020
PTF C4 C3 single 1.511 0.020
PTF H31 C3 single 1.092 0.020
PTF H32 C3 single 1.092 0.020
PTF C4 C5 double 1.390 0.020
PTF C9 C4 single 1.390 0.020
PTF C5 C6 single 1.390 0.020
PTF H5 C5 single 1.083 0.020
PTF C6 C7 double 1.390 0.020
PTF H6 C6 single 1.083 0.020
PTF C7 C8 single 1.390 0.020
PTF H7 C7 single 1.083 0.020
PTF C8 C9 double 1.390 0.020
PTF H8 C8 single 1.083 0.020
PTF H9 C9 single 1.083 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
PTF H11 C1 H12 109.470 3.000
PTF H11 C1 H13 109.470 3.000
PTF H12 C1 H13 109.470 3.000
PTF H11 C1 S2 109.500 3.000
PTF H12 C1 S2 109.500 3.000
PTF H13 C1 S2 109.500 3.000
PTF C1 S2 C3 100.013 3.000
PTF S2 C3 H31 109.500 3.000
PTF S2 C3 H32 109.500 3.000
PTF S2 C3 C4 109.500 3.000
PTF H31 C3 H32 107.900 3.000
PTF H31 C3 C4 109.470 3.000
PTF H32 C3 C4 109.470 3.000
PTF C3 C4 C9 120.000 3.000
PTF C3 C4 C5 120.000 3.000
PTF C9 C4 C5 120.000 3.000
PTF C4 C9 H9 120.000 3.000
PTF C4 C9 C8 120.000 3.000
PTF H9 C9 C8 120.000 3.000
PTF C9 C8 H8 120.000 3.000
PTF C9 C8 C7 120.000 3.000
PTF H8 C8 C7 120.000 3.000
PTF C8 C7 H7 120.000 3.000
PTF C8 C7 C6 120.000 3.000
PTF H7 C7 C6 120.000 3.000
PTF C7 C6 H6 120.000 3.000
PTF C7 C6 C5 120.000 3.000
PTF H6 C6 C5 120.000 3.000
PTF C6 C5 H5 120.000 3.000
PTF C6 C5 C4 120.000 3.000
PTF H5 C5 C4 120.000 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
PTF var_1 H13 C1 S2 C3 59.959 20.000 1
PTF var_2 C1 S2 C3 C4 -179.981 20.000 1
PTF var_3 S2 C3 C4 C9 90.094 20.000 2
PTF CONST_1 C3 C4 C5 C6 180.000 0.000 0
PTF CONST_2 C3 C4 C9 C8 180.000 0.000 0
PTF CONST_3 C4 C9 C8 C7 0.000 0.000 0
PTF CONST_4 C9 C8 C7 C6 0.000 0.000 0
PTF CONST_5 C8 C7 C6 C5 0.000 0.000 0
PTF CONST_6 C7 C6 C5 C4 0.000 0.000 0
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
PTF plan-1 C4 0.020
PTF plan-1 C3 0.020
PTF plan-1 C5 0.020
PTF plan-1 C9 0.020
PTF plan-1 C6 0.020
PTF plan-1 C7 0.020
PTF plan-1 C8 0.020
PTF plan-1 H5 0.020
PTF plan-1 H6 0.020
PTF plan-1 H7 0.020
PTF plan-1 H8 0.020
PTF plan-1 H9 0.020
# ------------------------------------------------------
|
