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
IPU      IPU 'S-ISOPROPYL-ISOTHIOUREA             ' non-polymer        17   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPU
#
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
 IPU           N1     N    N         0.000      0.000    0.000    0.000
 IPU           HN1    H    H         0.000      0.875   -0.040   -0.399
 IPU           C      C    C         0.000     -1.072   -0.192   -0.718
 IPU           N2     N    NH2       0.000     -0.959   -0.456   -2.062
 IPU           HN22   H    H         0.000     -1.787   -0.608   -2.635
 IPU           HN21   H    H         0.000     -0.045   -0.504   -2.509
 IPU           S      S    S2        0.000     -2.661   -0.113    0.035
 IPU           C2     C    CH1       0.000     -2.184    0.250    1.741
 IPU           H2     H    H         0.000     -1.629    1.198    1.772
 IPU           C3     C    CH3       0.000     -1.298   -0.877    2.275
 IPU           H33    H    H         0.000     -0.429   -0.959    1.675
 IPU           H32    H    H         0.000     -1.018   -0.664    3.274
 IPU           H31    H    H         0.000     -1.833   -1.791    2.247
 IPU           C1     C    CH3       0.000     -3.438    0.366    2.609
 IPU           H13    H    H         0.000     -3.159    0.580    3.609
 IPU           H12    H    H         0.000     -4.053    1.147    2.241
 IPU           H11    H    H         0.000     -3.974   -0.547    2.581
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
 IPU      N1     n/a    C      START
 IPU      HN1    N1     .      .
 IPU      C      N1     S      .
 IPU      N2     C      HN21   .
 IPU      HN22   N2     .      .
 IPU      HN21   N2     .      .
 IPU      S      C      C2     .
 IPU      C2     S      C1     .
 IPU      H2     C2     .      .
 IPU      C3     C2     H31    .
 IPU      H33    C3     .      .
 IPU      H32    C3     .      .
 IPU      H31    C3     .      .
 IPU      C1     C2     H11    .
 IPU      H13    C1     .      .
 IPU      H12    C1     .      .
 IPU      H11    C1     .      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
 IPU      C1     C2        single      1.524    0.020
 IPU      H11    C1        single      1.059    0.020
 IPU      H12    C1        single      1.059    0.020
 IPU      H13    C1        single      1.059    0.020
 IPU      C3     C2        single      1.524    0.020
 IPU      C2     S         single      1.765    0.020
 IPU      H2     C2        single      1.099    0.020
 IPU      H31    C3        single      1.059    0.020
 IPU      H32    C3        single      1.059    0.020
 IPU      H33    C3        single      1.059    0.020
 IPU      S      C         single      1.665    0.020
 IPU      C      N1        double      1.260    0.020
 IPU      N2     C         single      1.332    0.020
 IPU      HN1    N1        single      0.954    0.020
 IPU      HN21   N2        single      1.010    0.020
 IPU      HN22   N2        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
 IPU      HN1    N1     C       120.000    3.000
 IPU      N1     C      N2      120.000    3.000
 IPU      N1     C      S       120.000    3.000
 IPU      N2     C      S       120.000    3.000
 IPU      C      N2     HN22    120.000    3.000
 IPU      C      N2     HN21    120.000    3.000
 IPU      HN22   N2     HN21    120.000    3.000
 IPU      C      S      C2      100.024    3.000
 IPU      S      C2     H2      109.500    3.000
 IPU      S      C2     C3      109.500    3.000
 IPU      S      C2     C1      109.500    3.000
 IPU      H2     C2     C3      108.340    3.000
 IPU      H2     C2     C1      108.340    3.000
 IPU      C3     C2     C1      111.000    3.000
 IPU      C2     C3     H33     109.470    3.000
 IPU      C2     C3     H32     109.470    3.000
 IPU      C2     C3     H31     109.470    3.000
 IPU      H33    C3     H32     109.470    3.000
 IPU      H33    C3     H31     109.470    3.000
 IPU      H32    C3     H31     109.470    3.000
 IPU      C2     C1     H13     109.470    3.000
 IPU      C2     C1     H12     109.470    3.000
 IPU      C2     C1     H11     109.470    3.000
 IPU      H13    C1     H12     109.470    3.000
 IPU      H13    C1     H11     109.470    3.000
 IPU      H12    C1     H11     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
 IPU      CONST_1  HN1    N1     C      S        180.000    0.000   0
 IPU      CONST_2  N1     C      N2     HN21       0.000    0.000   0
 IPU      var_1    N1     C      S      C2        -0.008   20.000   1
 IPU      var_2    C      S      C2     C1      -179.949   20.000   1
 IPU      var_3    S      C2     C3     H31      -60.042   20.000   3
 IPU      var_4    S      C2     C1     H11       60.040   20.000   3
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
 IPU      chir_01  C2     C1     C3     S         negativ
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
 IPU      plan-1    C         0.020
 IPU      plan-1    S         0.020
 IPU      plan-1    N1        0.020
 IPU      plan-1    N2        0.020
 IPU      plan-1    HN1       0.020
 IPU      plan-1    HN22      0.020
 IPU      plan-1    HN21      0.020
 IPU      plan-2    N2        0.020
 IPU      plan-2    C         0.020
 IPU      plan-2    HN21      0.020
 IPU      plan-2    HN22      0.020
# ------------------------------------------------------
