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
MAS      MAS 'dimethylsulfamic acid               ' non-polymer        14   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAS
#
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
 MAS           O2     O    OS        0.000      0.000    0.000    0.000
 MAS           S      S    ST        0.000     -1.099   -0.796    0.423
 MAS           O1     O    OS        0.000     -1.295   -2.138    0.000
 MAS           O3     O    OH1       0.000     -1.045   -0.829    1.944
 MAS           H3     H    H         0.000     -0.313   -1.272    2.360
 MAS           N      N    N         0.000     -2.468    0.033   -0.001
 MAS           C2     C    CH3       0.000     -3.730   -0.686   -0.189
 MAS           H23    H    H         0.000     -4.455   -0.315    0.490
 MAS           H22    H    H         0.000     -4.075   -0.546   -1.182
 MAS           H21    H    H         0.000     -3.580   -1.720   -0.012
 MAS           C1     C    CH3       0.000     -2.415    1.485   -0.189
 MAS           H13    H    H         0.000     -3.355    1.909    0.056
 MAS           H12    H    H         0.000     -1.669    1.898    0.439
 MAS           H11    H    H         0.000     -2.185    1.705   -1.200
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
 MAS      O2     n/a    S      START
 MAS      S      O2     N      .
 MAS      O1     S      .      .
 MAS      O3     S      H3     .
 MAS      H3     O3     .      .
 MAS      N      S      C1     .
 MAS      C2     N      H21    .
 MAS      H23    C2     .      .
 MAS      H22    C2     .      .
 MAS      H21    C2     .      .
 MAS      C1     N      H11    .
 MAS      H13    C1     .      .
 MAS      H12    C1     .      .
 MAS      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
 MAS      O1     S         double      1.436    0.020
 MAS      S      O2        double      1.436    0.020
 MAS      N      S         single      1.520    0.020
 MAS      C1     N         single      1.455    0.020
 MAS      C2     N         single      1.455    0.020
 MAS      H11    C1        single      1.059    0.020
 MAS      H12    C1        single      1.059    0.020
 MAS      H13    C1        single      1.059    0.020
 MAS      H21    C2        single      1.059    0.020
 MAS      H22    C2        single      1.059    0.020
 MAS      H23    C2        single      1.059    0.020
 MAS      O3     S         single      1.635    0.020
 MAS      H3     O3        single      0.967    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
 MAS      O2     S      O1      109.500    3.000
 MAS      O2     S      O3      109.500    3.000
 MAS      O2     S      N       109.500    3.000
 MAS      O1     S      O3      109.500    3.000
 MAS      O1     S      N       109.500    3.000
 MAS      O3     S      N       109.500    3.000
 MAS      S      O3     H3      120.000    3.000
 MAS      S      N      C2      120.000    3.000
 MAS      S      N      C1      120.000    3.000
 MAS      C2     N      C1      120.000    3.000
 MAS      N      C2     H23     109.470    3.000
 MAS      N      C2     H22     109.470    3.000
 MAS      N      C2     H21     109.470    3.000
 MAS      H23    C2     H22     109.470    3.000
 MAS      H23    C2     H21     109.470    3.000
 MAS      H22    C2     H21     109.470    3.000
 MAS      N      C1     H13     109.470    3.000
 MAS      N      C1     H12     109.470    3.000
 MAS      N      C1     H11     109.470    3.000
 MAS      H13    C1     H12     109.470    3.000
 MAS      H13    C1     H11     109.470    3.000
 MAS      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
 MAS      var_1    O2     S      O3     H3       -66.460   20.000   1
 MAS      var_2    O2     S      N      C1       -23.460   20.000   1
 MAS      var_3    S      N      C2     H21        0.087   20.000   1
 MAS      var_4    S      N      C1     H11       90.002   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
 MAS      chir_01  S      O1     O2     N         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
 MAS      plan-1    N         0.020
 MAS      plan-1    S         0.000
 MAS      plan-1    C1        0.000
 MAS      plan-1    C2        0.000
# ------------------------------------------------------
