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
ISA      ISA '3-(4-IODO-PHENYL)-2-MERCAPTO-PROPION' non-polymer        21  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISA
#
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
 ISA           O2     O    OC       -0.500      0.000    0.000    0.000
 ISA           C2     C    C         0.000     -0.935    0.824   -0.112
 ISA           O3     O    OC       -0.500     -0.692    2.051   -0.098
 ISA           C3     C    CH1       0.000     -2.354    0.337   -0.261
 ISA           H3     H    H         0.000     -2.356   -0.636   -0.772
 ISA           S3     S    SH1       0.000     -3.109    0.161    1.377
 ISA           HS3    H    H         0.000     -3.109    1.338    2.001
 ISA           C4     C    CH2       0.000     -3.154    1.346   -1.086
 ISA           H41    H    H         0.000     -2.697    1.453   -2.072
 ISA           H42    H    H         0.000     -3.150    2.313   -0.578
 ISA           CG     C    CR6       0.000     -4.573    0.861   -1.236
 ISA           CD1    C    CR16      0.000     -5.527    1.215   -0.302
 ISA           HD1    H    H         0.000     -5.256    1.843    0.538
 ISA           CE1    C    CR16      0.000     -6.827    0.770   -0.439
 ISA           HE1    H    H         0.000     -7.575    1.047    0.293
 ISA           CD2    C    CR16      0.000     -4.920    0.066   -2.311
 ISA           HD2    H    H         0.000     -4.173   -0.204   -3.048
 ISA           CE2    C    CR16      0.000     -6.219   -0.385   -2.447
 ISA           HE2    H    H         0.000     -6.489   -1.014   -3.286
 ISA           CZ     C    CR6       0.000     -7.174   -0.030   -1.512
 ISA           I      I    I         0.000     -9.147   -0.705   -1.722
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
 ISA      O2     n/a    C2     START
 ISA      C2     O2     C3     .
 ISA      O3     C2     .      .
 ISA      C3     C2     C4     .
 ISA      H3     C3     .      .
 ISA      S3     C3     HS3    .
 ISA      HS3    S3     .      .
 ISA      C4     C3     CG     .
 ISA      H41    C4     .      .
 ISA      H42    C4     .      .
 ISA      CG     C4     CD2    .
 ISA      CD1    CG     CE1    .
 ISA      HD1    CD1    .      .
 ISA      CE1    CD1    HE1    .
 ISA      HE1    CE1    .      .
 ISA      CD2    CG     CE2    .
 ISA      HD2    CD2    .      .
 ISA      CE2    CD2    CZ     .
 ISA      HE2    CE2    .      .
 ISA      CZ     CE2    I      .
 ISA      I      CZ     .      END
 ISA      CZ     CE1    .    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
 ISA      I      CZ        single      2.090    0.020
 ISA      CZ     CE1       double      1.390    0.020
 ISA      CZ     CE2       single      1.390    0.020
 ISA      CE1    CD1       single      1.390    0.020
 ISA      HE1    CE1       single      1.083    0.020
 ISA      CD1    CG        double      1.390    0.020
 ISA      HD1    CD1       single      1.083    0.020
 ISA      CE2    CD2       double      1.390    0.020
 ISA      HE2    CE2       single      1.083    0.020
 ISA      CD2    CG        single      1.390    0.020
 ISA      HD2    CD2       single      1.083    0.020
 ISA      CG     C4        single      1.511    0.020
 ISA      C4     C3        single      1.524    0.020
 ISA      H41    C4        single      1.092    0.020
 ISA      H42    C4        single      1.092    0.020
 ISA      S3     C3        single      1.790    0.020
 ISA      C3     C2        single      1.500    0.020
 ISA      H3     C3        single      1.099    0.020
 ISA      HS3    S3        single      1.330    0.020
 ISA      O3     C2        deloc       1.250    0.020
 ISA      C2     O2        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
 ISA      O2     C2     O3      123.000    3.000
 ISA      O2     C2     C3      118.500    3.000
 ISA      O3     C2     C3      118.500    3.000
 ISA      C2     C3     H3      108.810    3.000
 ISA      C2     C3     S3      109.500    3.000
 ISA      C2     C3     C4      109.470    3.000
 ISA      H3     C3     S3      109.500    3.000
 ISA      H3     C3     C4      108.340    3.000
 ISA      S3     C3     C4      109.500    3.000
 ISA      C3     S3     HS3     109.500    3.000
 ISA      C3     C4     H41     109.470    3.000
 ISA      C3     C4     H42     109.470    3.000
 ISA      C3     C4     CG      109.470    3.000
 ISA      H41    C4     H42     107.900    3.000
 ISA      H41    C4     CG      109.470    3.000
 ISA      H42    C4     CG      109.470    3.000
 ISA      C4     CG     CD1     120.000    3.000
 ISA      C4     CG     CD2     120.000    3.000
 ISA      CD1    CG     CD2     120.000    3.000
 ISA      CG     CD1    HD1     120.000    3.000
 ISA      CG     CD1    CE1     120.000    3.000
 ISA      HD1    CD1    CE1     120.000    3.000
 ISA      CD1    CE1    HE1     120.000    3.000
 ISA      CD1    CE1    CZ      120.000    3.000
 ISA      HE1    CE1    CZ      120.000    3.000
 ISA      CG     CD2    HD2     120.000    3.000
 ISA      CG     CD2    CE2     120.000    3.000
 ISA      HD2    CD2    CE2     120.000    3.000
 ISA      CD2    CE2    HE2     120.000    3.000
 ISA      CD2    CE2    CZ      120.000    3.000
 ISA      HE2    CE2    CZ      120.000    3.000
 ISA      CE2    CZ     I       120.000    3.000
 ISA      CE2    CZ     CE1     120.000    3.000
 ISA      I      CZ     CE1     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
 ISA      var_1    O2     C2     C3     C4      -150.004   20.000   3
 ISA      var_2    C2     C3     S3     HS3       59.980   20.000   1
 ISA      var_3    C2     C3     C4     CG       179.987   20.000   3
 ISA      var_4    C3     C4     CG     CD2      -90.301   20.000   2
 ISA      CONST_1  C4     CG     CD1    CE1      180.000    0.000   0
 ISA      CONST_2  CG     CD1    CE1    CZ         0.000    0.000   0
 ISA      CONST_3  C4     CG     CD2    CE2      180.000    0.000   0
 ISA      CONST_4  CG     CD2    CE2    CZ         0.000    0.000   0
 ISA      CONST_5  CD2    CE2    CZ     I        180.000    0.000   0
 ISA      CONST_6  CE2    CZ     CE1    CD1        0.000    0.000   0
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
 ISA      chir_01  C3     C4     S3     C2        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
 ISA      plan-1    CZ        0.020
 ISA      plan-1    I         0.020
 ISA      plan-1    CE1       0.020
 ISA      plan-1    CE2       0.020
 ISA      plan-1    CD1       0.020
 ISA      plan-1    CD2       0.020
 ISA      plan-1    CG        0.020
 ISA      plan-1    HE1       0.020
 ISA      plan-1    HD1       0.020
 ISA      plan-1    HE2       0.020
 ISA      plan-1    HD2       0.020
 ISA      plan-1    C4        0.020
 ISA      plan-2    C2        0.020
 ISA      plan-2    C3        0.020
 ISA      plan-2    O3        0.020
 ISA      plan-2    O2        0.020
# ------------------------------------------------------
