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
FMS      FMS 'TRIFLUOROMETHANE SULFONAMIDE        ' non-polymer        10   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FMS
#
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
 FMS           O2     O    OS        0.000      0.000    0.000    0.000
 FMS           S      S    ST        0.000     -1.397   -0.134    0.226
 FMS           O1     O    OS        0.000     -2.067    0.579    1.256
 FMS           N      N    NH2       0.000     -1.540   -1.709    0.715
 FMS           HN2    H    H         0.000     -2.066   -2.382    0.159
 FMS           HN1    H    H         0.000     -1.105   -2.030    1.578
 FMS           C      C    CT        0.000     -2.330   -0.096   -1.329
 FMS           F1     F    F         0.000     -2.294    1.196   -1.864
 FMS           F2     F    F         0.000     -1.760   -0.993   -2.236
 FMS           F3     F    F         0.000     -3.658   -0.461   -1.083
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
 FMS      O2     n/a    S      START
 FMS      S      O2     C      .
 FMS      O1     S      .      .
 FMS      N      S      HN1    .
 FMS      HN2    N      .      .
 FMS      HN1    N      .      .
 FMS      C      S      F3     .
 FMS      F1     C      .      .
 FMS      F2     C      .      .
 FMS      F3     C      .      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
 FMS      F1     C         single      1.320    0.020
 FMS      F2     C         single      1.320    0.020
 FMS      F3     C         single      1.320    0.020
 FMS      C      S         single      1.662    0.020
 FMS      N      S         single      1.600    0.020
 FMS      O1     S         double      1.436    0.020
 FMS      S      O2        double      1.436    0.020
 FMS      HN1    N         single      1.010    0.020
 FMS      HN2    N         single      1.010    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
 FMS      O2     S      O1      109.500    3.000
 FMS      O2     S      N       109.500    3.000
 FMS      O2     S      C       109.500    3.000
 FMS      O1     S      N       109.500    3.000
 FMS      O1     S      C       109.500    3.000
 FMS      N      S      C       109.500    3.000
 FMS      S      N      HN2     120.000    3.000
 FMS      S      N      HN1     120.000    3.000
 FMS      HN2    N      HN1     120.000    3.000
 FMS      S      C      F1      109.500    3.000
 FMS      S      C      F2      109.500    3.000
 FMS      S      C      F3      109.500    3.000
 FMS      F1     C      F2      109.470    3.000
 FMS      F1     C      F3      109.470    3.000
 FMS      F2     C      F3      109.470    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
 FMS      var_1    O2     S      N      HN1       63.842   20.000   1
 FMS      var_2    O2     S      C      F3       169.784   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
 FMS      chir_01  C      F1     F2     F3        positiv
 FMS      chir_02  S      C      N      O1        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
 FMS      plan-1    N         0.020
 FMS      plan-1    S         0.000
 FMS      plan-1    HN1       0.000
 FMS      plan-1    HN2       0.000
# ------------------------------------------------------
