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
NSA      NSA '2,2-DICHLORO-N-PHENYL-ACETAMIDE     ' non-polymer        19  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NSA
#
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
 NSA           O1     O    O         0.000      0.000    0.000    0.000
 NSA           C2     C    C         0.000     -1.092   -0.298    0.436
 NSA           C1     C    CH1       0.000     -1.286   -0.479    1.919
 NSA           H1     H    H         0.000     -1.628   -1.504    2.121
 NSA           CL2    CL   CL        0.000     -2.521    0.692    2.511
 NSA           CL1    CL   CL        0.000      0.275   -0.189    2.771
 NSA           N1     N    NH1       0.000     -2.130   -0.467   -0.405
 NSA           HN1    H    H         0.000     -3.018   -0.795   -0.053
 NSA           C3     C    CR6       0.000     -1.979   -0.186   -1.767
 NSA           C4     C    CR16      0.000     -2.667   -0.936   -2.713
 NSA           H4     H    H         0.000     -3.319   -1.741   -2.397
 NSA           C5     C    CR16      0.000     -2.520   -0.653   -4.057
 NSA           H5     H    H         0.000     -3.064   -1.232   -4.793
 NSA           C8     C    CR16      0.000     -1.136    0.836   -2.179
 NSA           H8     H    H         0.000     -0.593    1.419   -1.445
 NSA           C7     C    CR16      0.000     -0.989    1.110   -3.524
 NSA           H7     H    H         0.000     -0.332    1.909   -3.845
 NSA           C6     C    CR16      0.000     -1.680    0.366   -4.462
 NSA           H6     H    H         0.000     -1.563    0.582   -5.517
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
 NSA      O1     n/a    C2     START
 NSA      C2     O1     N1     .
 NSA      C1     C2     CL1    .
 NSA      H1     C1     .      .
 NSA      CL2    C1     .      .
 NSA      CL1    C1     .      .
 NSA      N1     C2     C3     .
 NSA      HN1    N1     .      .
 NSA      C3     N1     C8     .
 NSA      C4     C3     C5     .
 NSA      H4     C4     .      .
 NSA      C5     C4     H5     .
 NSA      H5     C5     .      .
 NSA      C8     C3     C7     .
 NSA      H8     C8     .      .
 NSA      C7     C8     C6     .
 NSA      H7     C7     .      .
 NSA      C6     C7     H6     .
 NSA      H6     C6     .      END
 NSA      C5     C6     .    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
 NSA      CL1    C1        single      1.790    0.020
 NSA      CL2    C1        single      1.790    0.020
 NSA      C1     C2        single      1.500    0.020
 NSA      H1     C1        single      1.099    0.020
 NSA      C2     O1        double      1.220    0.020
 NSA      N1     C2        single      1.330    0.020
 NSA      C5     C6        double      1.390    0.020
 NSA      C5     C4        single      1.390    0.020
 NSA      H5     C5        single      1.083    0.020
 NSA      C6     C7        single      1.390    0.020
 NSA      H6     C6        single      1.083    0.020
 NSA      C7     C8        double      1.390    0.020
 NSA      H7     C7        single      1.083    0.020
 NSA      C8     C3        single      1.390    0.020
 NSA      H8     C8        single      1.083    0.020
 NSA      C3     N1        single      1.350    0.020
 NSA      HN1    N1        single      1.010    0.020
 NSA      C4     C3        double      1.390    0.020
 NSA      H4     C4        single      1.083    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
 NSA      O1     C2     C1      120.500    3.000
 NSA      O1     C2     N1      123.000    3.000
 NSA      C1     C2     N1      116.500    3.000
 NSA      C2     C1     H1      108.810    3.000
 NSA      C2     C1     CL2     109.470    3.000
 NSA      C2     C1     CL1     109.470    3.000
 NSA      H1     C1     CL2     109.470    3.000
 NSA      H1     C1     CL1     109.470    3.000
 NSA      CL2    C1     CL1     112.000    3.000
 NSA      C2     N1     HN1     120.000    3.000
 NSA      C2     N1     C3      120.000    3.000
 NSA      HN1    N1     C3      120.000    3.000
 NSA      N1     C3     C4      120.000    3.000
 NSA      N1     C3     C8      120.000    3.000
 NSA      C4     C3     C8      120.000    3.000
 NSA      C3     C4     H4      120.000    3.000
 NSA      C3     C4     C5      120.000    3.000
 NSA      H4     C4     C5      120.000    3.000
 NSA      C4     C5     H5      120.000    3.000
 NSA      C4     C5     C6      120.000    3.000
 NSA      H5     C5     C6      120.000    3.000
 NSA      C3     C8     H8      120.000    3.000
 NSA      C3     C8     C7      120.000    3.000
 NSA      H8     C8     C7      120.000    3.000
 NSA      C8     C7     H7      120.000    3.000
 NSA      C8     C7     C6      120.000    3.000
 NSA      H7     C7     C6      120.000    3.000
 NSA      C7     C6     H6      120.000    3.000
 NSA      C7     C6     C5      120.000    3.000
 NSA      H6     C6     C5      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
 NSA      var_1    O1     C2     C1     CL1       -0.048   20.000   3
 NSA      CONST_1  O1     C2     N1     C3         0.000    0.000   0
 NSA      var_2    C2     N1     C3     C8       -33.275   20.000   1
 NSA      CONST_2  N1     C3     C4     C5       180.000    0.000   0
 NSA      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 NSA      CONST_4  C4     C5     C6     C7         0.000    0.000   0
 NSA      CONST_5  N1     C3     C8     C7       180.000    0.000   0
 NSA      CONST_6  C3     C8     C7     C6         0.000    0.000   0
 NSA      CONST_7  C8     C7     C6     C5         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
 NSA      chir_01  C1     CL1    CL2    C2        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
 NSA      plan-1    C2        0.020
 NSA      plan-1    C1        0.020
 NSA      plan-1    O1        0.020
 NSA      plan-1    N1        0.020
 NSA      plan-1    HN1       0.020
 NSA      plan-2    C5        0.020
 NSA      plan-2    C6        0.020
 NSA      plan-2    C4        0.020
 NSA      plan-2    H5        0.020
 NSA      plan-2    C7        0.020
 NSA      plan-2    C8        0.020
 NSA      plan-2    C3        0.020
 NSA      plan-2    H6        0.020
 NSA      plan-2    H7        0.020
 NSA      plan-2    H8        0.020
 NSA      plan-2    H4        0.020
 NSA      plan-2    N1        0.020
 NSA      plan-2    HN1       0.020
 NSA      plan-3    N1        0.020
 NSA      plan-3    C2        0.020
 NSA      plan-3    C3        0.020
 NSA      plan-3    HN1       0.020
# ------------------------------------------------------
