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
HSW      HSW 'N-hydroxysulfamide                  ' non-polymer        10   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HSW
#
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
 HSW           O1     O    OS        0.000      0.000    0.000    0.000
 HSW           S1     S    ST        0.000     -0.708   -1.181   -0.455
 HSW           O2     O    OS        0.000     -0.576   -2.445    0.243
 HSW           N1     N    NH2       0.000     -2.370   -0.796   -0.567
 HSW           HN12   H    H         0.000     -2.716    0.157   -0.398
 HSW           HN11   H    H         0.000     -3.073   -1.507   -0.806
 HSW           N2     N    NH1       0.000     -0.363   -1.433   -2.120
 HSW           HN2    H    H         0.000     -1.004   -1.365   -2.897
 HSW           O3     O    OH1       0.000      1.029   -1.760   -2.166
 HSW           HO3    H    H         0.000      1.705   -1.059   -2.145
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
 HSW      O1     n/a    S1     START
 HSW      S1     O1     N2     .
 HSW      O2     S1     .      .
 HSW      N1     S1     HN11   .
 HSW      HN12   N1     .      .
 HSW      HN11   N1     .      .
 HSW      N2     S1     O3     .
 HSW      HN2    N2     .      .
 HSW      O3     N2     HO3    .
 HSW      HO3    O3     .      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
 HSW      O3     N2        single      1.392    0.020
 HSW      N2     S1        single      1.600    0.020
 HSW      O2     S1        double      1.436    0.020
 HSW      S1     O1        double      1.436    0.020
 HSW      N1     S1        single      1.600    0.020
 HSW      HO3    O3        single      0.967    0.020
 HSW      HN2    N2        single      1.010    0.020
 HSW      HN11   N1        single      1.010    0.020
 HSW      HN12   N1        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
 HSW      O1     S1     O2      109.500    3.000
 HSW      O1     S1     N1      109.500    3.000
 HSW      O1     S1     N2      109.500    3.000
 HSW      O2     S1     N1      109.500    3.000
 HSW      O2     S1     N2      109.500    3.000
 HSW      N1     S1     N2      109.500    3.000
 HSW      S1     N1     HN12    120.000    3.000
 HSW      S1     N1     HN11    120.000    3.000
 HSW      HN12   N1     HN11    120.000    3.000
 HSW      S1     N2     HN2     120.000    3.000
 HSW      S1     N2     O3      120.000    3.000
 HSW      HN2    N2     O3      120.200    3.000
 HSW      N2     O3     HO3     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
 HSW      var_1    O1     S1     N1     HN11    -175.455   20.000   1
 HSW      var_2    O1     S1     N2     O3        66.540   20.000   1
 HSW      var_3    S1     N2     O3     HO3      -81.716   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
 HSW      chir_01  S1     N2     O2     O1        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
 HSW      plan-1    N2        0.020
 HSW      plan-1    O3        0.020
 HSW      plan-1    S1        0.020
 HSW      plan-1    HN2       0.020
 HSW      plan-2    N1        0.020
 HSW      plan-2    S1        0.020
 HSW      plan-2    HN11      0.020
 HSW      plan-2    HN12      0.020
# ------------------------------------------------------
