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
OPS      OPS '3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPA' non-polymer        19  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPS
#
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
 OPS           SW     S    S1       -1.000      0.000    0.000    0.000
 OPS           CV     C    CH2       0.000     -1.688   -0.663   -0.061
 OPS           HV1    H    H         0.000     -1.845   -1.335    0.785
 OPS           HV2    H    H         0.000     -1.829   -1.214   -0.993
 OPS           CU     C    CH2       0.000     -2.691    0.490    0.008
 OPS           HU1    H    H         0.000     -2.531    1.162   -0.838
 OPS           HU2    H    H         0.000     -2.548    1.041    0.940
 OPS           CS     C    C         0.000     -4.093   -0.060   -0.043
 OPS           OT     O    O         0.000     -4.272   -1.258   -0.126
 OPS           SR     S    S2        0.000     -5.433    1.004    0.017
 OPS           CO     C    CH2       0.000     -6.788   -0.192   -0.078
 OPS           HO1    H    H         0.000     -6.727   -0.878    0.770
 OPS           HO2    H    H         0.000     -6.710   -0.758   -1.009
 OPS           CN     C    CH2       0.000     -8.126    0.549   -0.040
 OPS           HN1    H    H         0.000     -8.185    1.236   -0.888
 OPS           HN2    H    H         0.000     -8.202    1.115    0.891
 OPS           CL     C    C1        0.000     -9.254   -0.447   -0.119
 OPS           HL     H    H         0.000     -9.295   -1.151   -0.933
 OPS           OM     O    O         0.000    -10.113   -0.456    0.731
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
 OPS      SW     n/a    CV     START
 OPS      CV     SW     CU     .
 OPS      HV1    CV     .      .
 OPS      HV2    CV     .      .
 OPS      CU     CV     CS     .
 OPS      HU1    CU     .      .
 OPS      HU2    CU     .      .
 OPS      CS     CU     SR     .
 OPS      OT     CS     .      .
 OPS      SR     CS     CO     .
 OPS      CO     SR     CN     .
 OPS      HO1    CO     .      .
 OPS      HO2    CO     .      .
 OPS      CN     CO     CL     .
 OPS      HN1    CN     .      .
 OPS      HN2    CN     .      .
 OPS      CL     CN     OM     .
 OPS      HL     CL     .      .
 OPS      OM     CL     .      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
 OPS      OM     CL        double      1.220    0.020
 OPS      CL     CN        single      1.510    0.020
 OPS      HL     CL        single      1.077    0.020
 OPS      CN     CO        single      1.524    0.020
 OPS      HN1    CN        single      1.092    0.020
 OPS      HN2    CN        single      1.092    0.020
 OPS      CO     SR        single      1.762    0.020
 OPS      HO1    CO        single      1.092    0.020
 OPS      HO2    CO        single      1.092    0.020
 OPS      SR     CS        single      1.665    0.020
 OPS      OT     CS        double      1.220    0.020
 OPS      CS     CU        single      1.510    0.020
 OPS      CU     CV        single      1.524    0.020
 OPS      HU1    CU        single      1.092    0.020
 OPS      HU2    CU        single      1.092    0.020
 OPS      CV     SW        single      1.662    0.020
 OPS      HV1    CV        single      1.092    0.020
 OPS      HV2    CV        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
 OPS      SW     CV     HV1     109.500    3.000
 OPS      SW     CV     HV2     109.500    3.000
 OPS      SW     CV     CU      109.500    3.000
 OPS      HV1    CV     HV2     107.900    3.000
 OPS      HV1    CV     CU      109.470    3.000
 OPS      HV2    CV     CU      109.470    3.000
 OPS      CV     CU     HU1     109.470    3.000
 OPS      CV     CU     HU2     109.470    3.000
 OPS      CV     CU     CS      109.470    3.000
 OPS      HU1    CU     HU2     107.900    3.000
 OPS      HU1    CU     CS      109.470    3.000
 OPS      HU2    CU     CS      109.470    3.000
 OPS      CU     CS     OT      120.500    3.000
 OPS      CU     CS     SR      120.000    3.000
 OPS      OT     CS     SR      120.000    3.000
 OPS      CS     SR     CO       99.993    3.000
 OPS      SR     CO     HO1     109.500    3.000
 OPS      SR     CO     HO2     109.500    3.000
 OPS      SR     CO     CN      109.500    3.000
 OPS      HO1    CO     HO2     107.900    3.000
 OPS      HO1    CO     CN      109.470    3.000
 OPS      HO2    CO     CN      109.470    3.000
 OPS      CO     CN     HN1     109.470    3.000
 OPS      CO     CN     HN2     109.470    3.000
 OPS      CO     CN     CL      109.470    3.000
 OPS      HN1    CN     HN2     107.900    3.000
 OPS      HN1    CN     CL      109.470    3.000
 OPS      HN2    CN     CL      109.470    3.000
 OPS      CN     CL     HL      120.000    3.000
 OPS      CN     CL     OM      120.500    3.000
 OPS      HL     CL     OM      123.000    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
 OPS      var_1    SW     CV     CU     CS       179.987   20.000   3
 OPS      var_2    CV     CU     CS     SR      -179.991   20.000   3
 OPS      var_3    CU     CS     SR     CO      -179.996   20.000   1
 OPS      var_4    CS     SR     CO     CN      -179.991   20.000   1
 OPS      var_5    SR     CO     CN     CL       179.997   20.000   3
 OPS      var_6    CO     CN     CL     OM       125.017   20.000   1
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
 OPS      plan-1    CL        0.020
 OPS      plan-1    OM        0.020
 OPS      plan-1    CN        0.020
 OPS      plan-1    HL        0.020
 OPS      plan-2    CS        0.020
 OPS      plan-2    SR        0.020
 OPS      plan-2    OT        0.020
 OPS      plan-2    CU        0.020
# ------------------------------------------------------
