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
MMQ      MMQ 'MERCAPTOMETHYL PHOSPHONATE          ' non-polymer         9   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMQ
#
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
 MMQ           O3P    O    OP       -1.000      0.000    0.000    0.000
 MMQ           P      P    P         0.000     -1.553   -0.022   -0.208
 MMQ           O1P    O    OP        0.000     -2.080    1.446   -0.355
 MMQ           O2P    O    OP       -1.000     -2.236   -0.701    1.027
 MMQ           C1P    C    CH2       0.000     -1.951   -0.964   -1.717
 MMQ           HC11   H    H         0.000     -3.033   -0.980   -1.861
 MMQ           HC12   H    H         0.000     -1.584   -1.987   -1.614
 MMQ           S1     S    SH1       0.000     -1.159   -0.177   -3.147
 MMQ           HS1    H    H         0.000     -1.609   -1.044   -4.050
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
 MMQ      O3P    n/a    P      START
 MMQ      P      O3P    C1P    .
 MMQ      O1P    P      .      .
 MMQ      O2P    P      .      .
 MMQ      C1P    P      S1     .
 MMQ      HC11   C1P    .      .
 MMQ      HC12   C1P    .      .
 MMQ      S1     C1P    HS1    .
 MMQ      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
 MMQ      S1     C1P       single      1.810    0.020
 MMQ      HS1    S1        single      1.330    0.020
 MMQ      O1P    P         deloc       1.510    0.020
 MMQ      O2P    P         deloc       1.510    0.020
 MMQ      P      O3P       deloc       1.510    0.020
 MMQ      C1P    P         single      1.812    0.020
 MMQ      HC11   C1P       single      1.092    0.020
 MMQ      HC12   C1P       single      1.092    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
 MMQ      O3P    P      O1P     119.900    3.000
 MMQ      O3P    P      O2P     119.900    3.000
 MMQ      O3P    P      C1P     109.500    3.000
 MMQ      O1P    P      O2P     119.900    3.000
 MMQ      O1P    P      C1P     109.500    3.000
 MMQ      O2P    P      C1P     109.500    3.000
 MMQ      P      C1P    HC11    109.500    3.000
 MMQ      P      C1P    HC12    109.500    3.000
 MMQ      P      C1P    S1      109.500    3.000
 MMQ      HC11   C1P    HC12    107.900    3.000
 MMQ      HC11   C1P    S1      109.470    3.000
 MMQ      HC12   C1P    S1      109.470    3.000
 MMQ      C1P    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
 MMQ      var_1    O3P    P      C1P    S1       -59.995   20.000   1
 MMQ      var_2    P      C1P    S1     HS1      180.000   20.000   1
# ------------------------------------------------------
