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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
PMB PMB 'PARA-MERCURY-BENZENESULFONIC ACID ' non-polymer 16 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMB
#
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
PMB HG HG HG 0.000 0.000 0.000 0.000
PMB C4 C CR6 0.000 -1.926 0.021 0.837
PMB C3 C CR16 0.000 -3.036 0.028 0.014
PMB H3 H H 0.000 -2.913 0.022 -1.062
PMB C2 C CR16 0.000 -4.304 0.042 0.565
PMB H2 H H 0.000 -5.174 0.047 -0.079
PMB C5 C CR16 0.000 -2.082 0.030 2.210
PMB H5 H H 0.000 -1.211 0.022 2.854
PMB C6 C CR16 0.000 -3.349 0.048 2.761
PMB H6 H H 0.000 -3.472 0.060 3.837
PMB C1 C CR6 0.000 -4.460 0.049 1.938
PMB S1 S ST 0.000 -6.076 0.067 2.641
PMB O1 O OS 0.000 -6.929 0.595 1.635
PMB O2 O OS 0.000 -5.923 0.596 3.950
PMB O3 O OH1 0.000 -6.507 -1.380 2.829
PMB HO3 H H 0.000 -7.364 -1.549 3.202
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
PMB HG n/a C4 START
PMB C4 HG C5 .
PMB C3 C4 C2 .
PMB H3 C3 . .
PMB C2 C3 H2 .
PMB H2 C2 . .
PMB C5 C4 C6 .
PMB H5 C5 . .
PMB C6 C5 C1 .
PMB H6 C6 . .
PMB C1 C6 S1 .
PMB S1 C1 O3 .
PMB O1 S1 . .
PMB O2 S1 . .
PMB O3 S1 HO3 .
PMB HO3 O3 . END
PMB 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
PMB C1 C2 double 1.390 0.020
PMB C1 C6 single 1.390 0.020
PMB S1 C1 single 1.595 0.020
PMB C2 C3 single 1.390 0.020
PMB H2 C2 single 1.083 0.020
PMB C3 C4 double 1.390 0.020
PMB H3 C3 single 1.083 0.020
PMB C5 C4 single 1.390 0.020
PMB C4 HG single 2.295 0.020
PMB C6 C5 double 1.390 0.020
PMB H5 C5 single 1.083 0.020
PMB H6 C6 single 1.083 0.020
PMB O1 S1 double 1.436 0.020
PMB O2 S1 double 1.436 0.020
PMB O3 S1 single 1.635 0.020
PMB HO3 O3 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
PMB HG C4 C3 120.000 3.000
PMB HG C4 C5 120.000 3.000
PMB C3 C4 C5 120.000 3.000
PMB C4 C3 H3 120.000 3.000
PMB C4 C3 C2 120.000 3.000
PMB H3 C3 C2 120.000 3.000
PMB C3 C2 H2 120.000 3.000
PMB C3 C2 C1 120.000 3.000
PMB H2 C2 C1 120.000 3.000
PMB C4 C5 H5 120.000 3.000
PMB C4 C5 C6 120.000 3.000
PMB H5 C5 C6 120.000 3.000
PMB C5 C6 H6 120.000 3.000
PMB C5 C6 C1 120.000 3.000
PMB H6 C6 C1 120.000 3.000
PMB C6 C1 S1 120.000 3.000
PMB C6 C1 C2 120.000 3.000
PMB S1 C1 C2 120.000 3.000
PMB C1 S1 O1 109.500 3.000
PMB C1 S1 O2 109.500 3.000
PMB C1 S1 O3 109.500 3.000
PMB O1 S1 O2 109.500 3.000
PMB O1 S1 O3 109.500 3.000
PMB O2 S1 O3 109.500 3.000
PMB S1 O3 HO3 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
PMB CONST_1 HG C4 C3 C2 180.000 0.000 0
PMB CONST_2 C4 C3 C2 C1 0.000 0.000 0
PMB CONST_3 HG C4 C5 C6 180.000 0.000 0
PMB CONST_4 C4 C5 C6 C1 0.000 0.000 0
PMB CONST_5 C5 C6 C1 S1 180.000 0.000 0
PMB CONST_6 C6 C1 C2 C3 0.000 0.000 0
PMB var_1 C6 C1 S1 O3 -90.203 20.000 1
PMB var_2 C1 S1 O3 HO3 -180.000 20.000 1
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
PMB chir_01 S1 C1 O1 O2 positiv
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
PMB plan-1 C1 0.020
PMB plan-1 C2 0.020
PMB plan-1 C6 0.020
PMB plan-1 S1 0.020
PMB plan-1 C3 0.020
PMB plan-1 C4 0.020
PMB plan-1 C5 0.020
PMB plan-1 H2 0.020
PMB plan-1 H3 0.020
PMB plan-1 HG 0.020
PMB plan-1 H5 0.020
PMB plan-1 H6 0.020
# ------------------------------------------------------
|
