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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
PMS PMS 'phenylmethanesulfonic acid ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMS
#
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
PMS O1S O OS 0.000 0.000 0.000 0.000
PMS S S ST 0.000 -0.664 1.058 -0.676
PMS O2S O OS 0.000 -0.994 2.266 -0.003
PMS O3S O OH1 0.000 0.316 1.487 -1.759
PMS HO3S H H 0.000 1.152 1.854 -1.490
PMS C C CH2 0.000 -2.099 0.428 -1.591
PMS H2A H H 0.000 -1.790 -0.411 -2.218
PMS H1 H H 0.000 -2.506 1.221 -2.221
PMS C1 C CR6 0.000 -3.153 -0.033 -0.616
PMS C6 C CR16 0.000 -3.158 -1.341 -0.173
PMS H6 H H 0.000 -2.408 -2.037 -0.529
PMS C5 C CR16 0.000 -4.121 -1.763 0.725
PMS H5 H H 0.000 -4.120 -2.787 1.080
PMS C4 C CR16 0.000 -5.086 -0.878 1.170
PMS H4 H H 0.000 -5.843 -1.209 1.870
PMS C3 C CR16 0.000 -5.083 0.430 0.722
PMS H3 H H 0.000 -5.838 1.124 1.072
PMS C2 C CR16 0.000 -4.117 0.852 -0.172
PMS H2 H H 0.000 -4.115 1.877 -0.523
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
PMS O1S n/a S START
PMS S O1S C .
PMS O2S S . .
PMS O3S S HO3S .
PMS HO3S O3S . .
PMS C S C1 .
PMS H2A C . .
PMS H1 C . .
PMS C1 C C6 .
PMS C6 C1 C5 .
PMS H6 C6 . .
PMS C5 C6 C4 .
PMS H5 C5 . .
PMS C4 C5 C3 .
PMS H4 C4 . .
PMS C3 C4 C2 .
PMS H3 C3 . .
PMS C2 C3 H2 .
PMS H2 C2 . END
PMS C1 C2 . 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
PMS C1 C single 1.511 0.020
PMS C S single 1.662 0.020
PMS H2A C single 1.092 0.020
PMS H1 C single 1.092 0.020
PMS O2S S double 1.436 0.020
PMS S O1S double 1.436 0.020
PMS O3S S single 1.635 0.020
PMS C6 C1 double 1.390 0.020
PMS C1 C2 single 1.390 0.020
PMS C2 C3 double 1.390 0.020
PMS H2 C2 single 1.083 0.020
PMS C3 C4 single 1.390 0.020
PMS H3 C3 single 1.083 0.020
PMS C4 C5 double 1.390 0.020
PMS H4 C4 single 1.083 0.020
PMS C5 C6 single 1.390 0.020
PMS H5 C5 single 1.083 0.020
PMS H6 C6 single 1.083 0.020
PMS HO3S O3S 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
PMS O1S S O2S 109.500 3.000
PMS O1S S O3S 109.500 3.000
PMS O1S S C 109.500 3.000
PMS O2S S O3S 109.500 3.000
PMS O2S S C 109.500 3.000
PMS O3S S C 109.500 3.000
PMS S O3S HO3S 120.000 3.000
PMS S C H2A 109.500 3.000
PMS S C H1 109.500 3.000
PMS S C C1 109.500 3.000
PMS H2A C H1 107.900 3.000
PMS H2A C C1 109.470 3.000
PMS H1 C C1 109.470 3.000
PMS C C1 C6 120.000 3.000
PMS C C1 C2 120.000 3.000
PMS C6 C1 C2 120.000 3.000
PMS C1 C6 H6 120.000 3.000
PMS C1 C6 C5 120.000 3.000
PMS H6 C6 C5 120.000 3.000
PMS C6 C5 H5 120.000 3.000
PMS C6 C5 C4 120.000 3.000
PMS H5 C5 C4 120.000 3.000
PMS C5 C4 H4 120.000 3.000
PMS C5 C4 C3 120.000 3.000
PMS H4 C4 C3 120.000 3.000
PMS C4 C3 H3 120.000 3.000
PMS C4 C3 C2 120.000 3.000
PMS H3 C3 C2 120.000 3.000
PMS C3 C2 H2 120.000 3.000
PMS C3 C2 C1 120.000 3.000
PMS H2 C2 C1 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
PMS var_1 O1S S O3S HO3S -63.970 20.000 1
PMS var_2 O1S S C C1 68.391 20.000 1
PMS var_3 S C C1 C6 -90.273 20.000 2
PMS CONST_1 C C1 C2 C3 180.000 0.000 0
PMS CONST_2 C C1 C6 C5 180.000 0.000 0
PMS CONST_3 C1 C6 C5 C4 0.000 0.000 0
PMS CONST_4 C6 C5 C4 C3 0.000 0.000 0
PMS CONST_5 C5 C4 C3 C2 0.000 0.000 0
PMS CONST_6 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PMS chir_01 S C O3S O2S negativ
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
PMS plan-1 C1 0.020
PMS plan-1 C 0.020
PMS plan-1 C2 0.020
PMS plan-1 C6 0.020
PMS plan-1 C3 0.020
PMS plan-1 C4 0.020
PMS plan-1 C5 0.020
PMS plan-1 H2 0.020
PMS plan-1 H3 0.020
PMS plan-1 H4 0.020
PMS plan-1 H5 0.020
PMS plan-1 H6 0.020
# ------------------------------------------------------
|
