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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
MBO MBO 'MERCURIBENZOIC ACID ' non-polymer 14 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBO
#
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
MBO OZ2 O OC -0.500 0.000 0.000 0.000
MBO CZ C C 0.000 -0.983 0.001 0.773
MBO OZ1 O OC -0.500 -0.805 0.001 2.012
MBO CE4 C CR6 0.000 -2.354 0.001 0.224
MBO CE3 C CR16 0.000 -3.455 0.000 1.084
MBO HE3 H H 0.000 -3.305 0.000 2.157
MBO CE2 C CR16 0.000 -4.732 0.000 0.565
MBO HE2 H H 0.000 -5.586 0.000 1.231
MBO CE5 C CR16 0.000 -2.558 0.004 -1.157
MBO HE5 H H 0.000 -1.710 0.011 -1.830
MBO CE6 C CR16 0.000 -3.841 0.000 -1.662
MBO HE6 H H 0.000 -3.999 -0.003 -2.734
MBO CE1 C CR6 0.000 -4.926 0.000 -0.805
MBO HG HG HG 0.000 -6.875 0.000 -1.585
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
MBO OZ2 n/a CZ START
MBO CZ OZ2 CE4 .
MBO OZ1 CZ . .
MBO CE4 CZ CE5 .
MBO CE3 CE4 CE2 .
MBO HE3 CE3 . .
MBO CE2 CE3 HE2 .
MBO HE2 CE2 . .
MBO CE5 CE4 CE6 .
MBO HE5 CE5 . .
MBO CE6 CE5 CE1 .
MBO HE6 CE6 . .
MBO CE1 CE6 HG .
MBO HG CE1 . END
MBO CE1 CE2 . 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
MBO HG CE1 single 2.295 0.020
MBO CE1 CE2 single 1.390 0.020
MBO CE1 CE6 double 1.390 0.020
MBO CE2 CE3 double 1.390 0.020
MBO HE2 CE2 single 1.083 0.020
MBO CE3 CE4 single 1.390 0.020
MBO HE3 CE3 single 1.083 0.020
MBO CE5 CE4 double 1.390 0.020
MBO CE4 CZ single 1.500 0.020
MBO CE6 CE5 single 1.390 0.020
MBO HE5 CE5 single 1.083 0.020
MBO HE6 CE6 single 1.083 0.020
MBO OZ1 CZ deloc 1.250 0.020
MBO CZ OZ2 deloc 1.250 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
MBO OZ2 CZ OZ1 123.000 3.000
MBO OZ2 CZ CE4 120.000 3.000
MBO OZ1 CZ CE4 120.000 3.000
MBO CZ CE4 CE3 120.000 3.000
MBO CZ CE4 CE5 120.000 3.000
MBO CE3 CE4 CE5 120.000 3.000
MBO CE4 CE3 HE3 120.000 3.000
MBO CE4 CE3 CE2 120.000 3.000
MBO HE3 CE3 CE2 120.000 3.000
MBO CE3 CE2 HE2 120.000 3.000
MBO CE3 CE2 CE1 120.000 3.000
MBO HE2 CE2 CE1 120.000 3.000
MBO CE4 CE5 HE5 120.000 3.000
MBO CE4 CE5 CE6 120.000 3.000
MBO HE5 CE5 CE6 120.000 3.000
MBO CE5 CE6 HE6 120.000 3.000
MBO CE5 CE6 CE1 120.000 3.000
MBO HE6 CE6 CE1 120.000 3.000
MBO CE6 CE1 HG 120.000 3.000
MBO CE6 CE1 CE2 120.000 3.000
MBO HG CE1 CE2 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
MBO var_1 OZ2 CZ CE4 CE5 -0.238 20.000 1
MBO CONST_1 CZ CE4 CE3 CE2 180.000 0.000 0
MBO CONST_2 CE4 CE3 CE2 CE1 0.000 0.000 0
MBO CONST_3 CZ CE4 CE5 CE6 180.000 0.000 0
MBO CONST_4 CE4 CE5 CE6 CE1 0.000 0.000 0
MBO CONST_5 CE5 CE6 CE1 HG 180.000 0.000 0
MBO CONST_6 CE6 CE1 CE2 CE3 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
MBO plan-1 CE1 0.020
MBO plan-1 HG 0.020
MBO plan-1 CE2 0.020
MBO plan-1 CE6 0.020
MBO plan-1 CE3 0.020
MBO plan-1 CE4 0.020
MBO plan-1 CE5 0.020
MBO plan-1 HE2 0.020
MBO plan-1 HE3 0.020
MBO plan-1 CZ 0.020
MBO plan-1 HE5 0.020
MBO plan-1 HE6 0.020
MBO plan-2 CZ 0.020
MBO plan-2 CE4 0.020
MBO plan-2 OZ1 0.020
MBO plan-2 OZ2 0.020
# ------------------------------------------------------
|
