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
AMS      AMS '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMS
#
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
 AMS           O2     O    OS        0.000      0.000    0.000    0.000
 AMS           S1     S    ST        0.000     -0.934    0.404    0.990
 AMS           O1     O    OS        0.000     -1.061   -0.168    2.285
 AMS           N1     N    NH2       0.000     -0.658    2.017    1.237
 AMS           HN12   H    H         0.000     -1.351    2.713    0.965
 AMS           HN11   H    H         0.000      0.209    2.339    1.663
 AMS           C1     C    CR6       0.000     -2.523    0.250    0.242
 AMS           C6     C    CR16      0.000     -2.641    0.269   -1.136
 AMS           H6     H    H         0.000     -1.758    0.382   -1.753
 AMS           C5     C    CR16      0.000     -3.883    0.146   -1.725
 AMS           H5     H    H         0.000     -3.975    0.160   -2.804
 AMS           C4     C    CR6       0.000     -5.015    0.005   -0.933
 AMS           N2     N    NH2       0.000     -6.273   -0.118   -1.526
 AMS           HN22   H    H         0.000     -6.374   -0.106   -2.539
 AMS           HN21   H    H         0.000     -7.109   -0.223   -0.955
 AMS           C3     C    CR6       0.000     -4.893   -0.007    0.450
 AMS           HG     HG   HG        0.000     -6.601   -0.222    1.653
 AMS           C2     C    CR16      0.000     -3.648    0.109    1.033
 AMS           H2     H    H         0.000     -3.551    0.091    2.112
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
 AMS      O2     n/a    S1     START
 AMS      S1     O2     C1     .
 AMS      O1     S1     .      .
 AMS      N1     S1     HN11   .
 AMS      HN12   N1     .      .
 AMS      HN11   N1     .      .
 AMS      C1     S1     C6     .
 AMS      C6     C1     C5     .
 AMS      H6     C6     .      .
 AMS      C5     C6     C4     .
 AMS      H5     C5     .      .
 AMS      C4     C5     C3     .
 AMS      N2     C4     HN21   .
 AMS      HN22   N2     .      .
 AMS      HN21   N2     .      .
 AMS      C3     C4     C2     .
 AMS      HG     C3     .      .
 AMS      C2     C3     H2     .
 AMS      H2     C2     .      END
 AMS      C1     C2     .    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
 AMS      C1     C2        double      1.390    0.020
 AMS      C6     C1        single      1.390    0.020
 AMS      C1     S1        single      1.595    0.020
 AMS      C2     C3        single      1.390    0.020
 AMS      H2     C2        single      1.083    0.020
 AMS      C3     C4        double      1.487    0.020
 AMS      HG     C3        single      2.295    0.020
 AMS      C4     C5        single      1.390    0.020
 AMS      N2     C4        single      1.355    0.020
 AMS      C5     C6        double      1.390    0.020
 AMS      H5     C5        single      1.083    0.020
 AMS      H6     C6        single      1.083    0.020
 AMS      O1     S1        double      1.436    0.020
 AMS      S1     O2        double      1.436    0.020
 AMS      N1     S1        single      1.600    0.020
 AMS      HN11   N1        single      1.010    0.020
 AMS      HN12   N1        single      1.010    0.020
 AMS      HN21   N2        single      1.010    0.020
 AMS      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
 AMS      O2     S1     O1      109.500    3.000
 AMS      O2     S1     N1      109.500    3.000
 AMS      O2     S1     C1      109.500    3.000
 AMS      O1     S1     N1      109.500    3.000
 AMS      O1     S1     C1      109.500    3.000
 AMS      N1     S1     C1      109.500    3.000
 AMS      S1     N1     HN12    120.000    3.000
 AMS      S1     N1     HN11    120.000    3.000
 AMS      HN12   N1     HN11    120.000    3.000
 AMS      S1     C1     C6      120.000    3.000
 AMS      S1     C1     C2      120.000    3.000
 AMS      C6     C1     C2      120.000    3.000
 AMS      C1     C6     H6      120.000    3.000
 AMS      C1     C6     C5      120.000    3.000
 AMS      H6     C6     C5      120.000    3.000
 AMS      C6     C5     H5      120.000    3.000
 AMS      C6     C5     C4      120.000    3.000
 AMS      H5     C5     C4      120.000    3.000
 AMS      C5     C4     N2      120.000    3.000
 AMS      C5     C4     C3      120.000    3.000
 AMS      N2     C4     C3      120.000    3.000
 AMS      C4     N2     HN22    120.000    3.000
 AMS      C4     N2     HN21    120.000    3.000
 AMS      HN22   N2     HN21    120.000    3.000
 AMS      C4     C3     HG      120.000    3.000
 AMS      C4     C3     C2      120.000    3.000
 AMS      HG     C3     C2      120.000    3.000
 AMS      C3     C2     H2      120.000    3.000
 AMS      C3     C2     C1      120.000    3.000
 AMS      H2     C2     C1      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
 AMS      var_1    O2     S1     N1     HN11     -67.440   20.000   1
 AMS      var_2    O2     S1     C1     C6       -22.611   20.000   1
 AMS      CONST_1  S1     C1     C2     C3       180.000    0.000   0
 AMS      CONST_2  S1     C1     C6     C5       180.000    0.000   0
 AMS      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 AMS      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 AMS      CONST_5  C5     C4     N2     HN21     179.988    0.000   0
 AMS      CONST_6  C5     C4     C3     C2         0.000    0.000   0
 AMS      CONST_7  C4     C3     C2     C1         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
 AMS      chir_01  S1     C1     O1     O2        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
 AMS      plan-1    C1        0.020
 AMS      plan-1    C2        0.020
 AMS      plan-1    C6        0.020
 AMS      plan-1    S1        0.020
 AMS      plan-1    C3        0.020
 AMS      plan-1    C4        0.020
 AMS      plan-1    C5        0.020
 AMS      plan-1    H2        0.020
 AMS      plan-1    HG        0.020
 AMS      plan-1    N2        0.020
 AMS      plan-1    H5        0.020
 AMS      plan-1    H6        0.020
 AMS      plan-1    HN22      0.020
 AMS      plan-1    HN21      0.020
 AMS      plan-2    N1        0.020
 AMS      plan-2    S1        0.020
 AMS      plan-2    HN11      0.020
 AMS      plan-2    HN12      0.020
 AMS      plan-3    N2        0.020
 AMS      plan-3    C4        0.020
 AMS      plan-3    HN21      0.020
 AMS      plan-3    HN22      0.020
# ------------------------------------------------------
