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
Z88      Z88 'N-[(4-bromophenyl)sulfonyl]acetamide' non-polymer        22  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Z88
#
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
 Z88           BRAE   BR   BR        0.000      0.000    0.000    0.000
 Z88           CAL    C    CR6       0.000     -1.871   -0.268   -0.044
 Z88           CAF    C    CR16      0.000     -2.631    0.320   -1.040
 Z88           HAF    H    H         0.000     -2.154    0.938   -1.791
 Z88           CAG    C    CR16      0.000     -2.482   -1.052    0.918
 Z88           HAG    H    H         0.000     -1.888   -1.512    1.698
 Z88           CAI    C    CR16      0.000     -3.849   -1.247    0.885
 Z88           HAI    H    H         0.000     -4.327   -1.858    1.641
 Z88           CAM    C    CR6       0.000     -4.607   -0.664   -0.114
 Z88           CAH    C    CR16      0.000     -3.998    0.120   -1.076
 Z88           HAH    H    H         0.000     -4.592    0.576   -1.858
 Z88           SAN    S    ST        0.000     -6.351   -0.914   -0.155
 Z88           OAC    O    OS        0.000     -6.601   -2.122    0.549
 Z88           OAD    O    OS        0.000     -6.755   -0.700   -1.500
 Z88           NAJ    N    NH1       0.000     -7.041    0.298    0.738
 Z88           HNAJ   H    H         0.000     -7.538    0.078    1.590
 Z88           CAK    C    C         0.000     -6.940    1.578    0.329
 Z88           OAB    O    O         0.000     -6.343    1.843   -0.694
 Z88           CAA    C    CH3       0.000     -7.568    2.681    1.142
 Z88           HAAB   H    H         0.000     -8.612    2.519    1.214
 Z88           HAAA   H    H         0.000     -7.145    2.690    2.114
 Z88           HAA    H    H         0.000     -7.389    3.614    0.673
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
 Z88      BRAE   n/a    CAL    START
 Z88      CAL    BRAE   CAG    .
 Z88      CAF    CAL    HAF    .
 Z88      HAF    CAF    .      .
 Z88      CAG    CAL    CAI    .
 Z88      HAG    CAG    .      .
 Z88      CAI    CAG    CAM    .
 Z88      HAI    CAI    .      .
 Z88      CAM    CAI    SAN    .
 Z88      CAH    CAM    HAH    .
 Z88      HAH    CAH    .      .
 Z88      SAN    CAM    NAJ    .
 Z88      OAC    SAN    .      .
 Z88      OAD    SAN    .      .
 Z88      NAJ    SAN    CAK    .
 Z88      HNAJ   NAJ    .      .
 Z88      CAK    NAJ    CAA    .
 Z88      OAB    CAK    .      .
 Z88      CAA    CAK    HAA    .
 Z88      HAAB   CAA    .      .
 Z88      HAAA   CAA    .      .
 Z88      HAA    CAA    .      END
 Z88      CAF    CAH    .    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
 Z88      CAA    CAK       single      1.500    0.020
 Z88      HAA    CAA       single      1.059    0.020
 Z88      HAAA   CAA       single      1.059    0.020
 Z88      HAAB   CAA       single      1.059    0.020
 Z88      OAB    CAK       double      1.220    0.020
 Z88      OAC    SAN       double      1.436    0.020
 Z88      OAD    SAN       double      1.436    0.020
 Z88      CAL    BRAE      single      1.890    0.020
 Z88      CAF    CAL       double      1.390    0.020
 Z88      CAF    CAH       single      1.390    0.020
 Z88      HAF    CAF       single      1.083    0.020
 Z88      CAI    CAG       double      1.390    0.020
 Z88      CAG    CAL       single      1.390    0.020
 Z88      HAG    CAG       single      1.083    0.020
 Z88      CAH    CAM       double      1.390    0.020
 Z88      HAH    CAH       single      1.083    0.020
 Z88      CAM    CAI       single      1.390    0.020
 Z88      HAI    CAI       single      1.083    0.020
 Z88      CAK    NAJ       single      1.330    0.020
 Z88      NAJ    SAN       single      1.600    0.020
 Z88      HNAJ   NAJ       single      1.010    0.020
 Z88      SAN    CAM       single      1.595    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
 Z88      BRAE   CAL    CAF     120.000    3.000
 Z88      BRAE   CAL    CAG     120.000    3.000
 Z88      CAF    CAL    CAG     120.000    3.000
 Z88      CAL    CAF    HAF     120.000    3.000
 Z88      CAL    CAF    CAH     120.000    3.000
 Z88      HAF    CAF    CAH     120.000    3.000
 Z88      CAL    CAG    HAG     120.000    3.000
 Z88      CAL    CAG    CAI     120.000    3.000
 Z88      HAG    CAG    CAI     120.000    3.000
 Z88      CAG    CAI    HAI     120.000    3.000
 Z88      CAG    CAI    CAM     120.000    3.000
 Z88      HAI    CAI    CAM     120.000    3.000
 Z88      CAI    CAM    CAH     120.000    3.000
 Z88      CAI    CAM    SAN     120.000    3.000
 Z88      CAH    CAM    SAN     120.000    3.000
 Z88      CAM    CAH    HAH     120.000    3.000
 Z88      CAM    CAH    CAF     120.000    3.000
 Z88      HAH    CAH    CAF     120.000    3.000
 Z88      CAM    SAN    OAC     109.500    3.000
 Z88      CAM    SAN    OAD     109.500    3.000
 Z88      CAM    SAN    NAJ     109.500    3.000
 Z88      OAC    SAN    OAD     109.500    3.000
 Z88      OAC    SAN    NAJ     109.500    3.000
 Z88      OAD    SAN    NAJ     109.500    3.000
 Z88      SAN    NAJ    HNAJ    120.000    3.000
 Z88      SAN    NAJ    CAK     120.000    3.000
 Z88      HNAJ   NAJ    CAK     120.000    3.000
 Z88      NAJ    CAK    OAB     123.000    3.000
 Z88      NAJ    CAK    CAA     116.500    3.000
 Z88      OAB    CAK    CAA     123.000    3.000
 Z88      CAK    CAA    HAAB    109.470    3.000
 Z88      CAK    CAA    HAAA    109.470    3.000
 Z88      CAK    CAA    HAA     109.470    3.000
 Z88      HAAB   CAA    HAAA    109.470    3.000
 Z88      HAAB   CAA    HAA     109.470    3.000
 Z88      HAAA   CAA    HAA     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
 Z88      CONST_1  BRAE   CAL    CAF    CAH      180.000    0.000   0
 Z88      CONST_2  CAL    CAF    CAH    CAM        0.000    0.000   0
 Z88      CONST_3  BRAE   CAL    CAG    CAI      180.000    0.000   0
 Z88      CONST_4  CAL    CAG    CAI    CAM        0.000    0.000   0
 Z88      CONST_5  CAG    CAI    CAM    SAN      180.000    0.000   0
 Z88      CONST_6  CAI    CAM    CAH    CAF        0.000    0.000   0
 Z88      var_1    CAI    CAM    SAN    NAJ       89.997   20.000   1
 Z88      var_2    CAM    SAN    NAJ    CAK       64.956   20.000   1
 Z88      CONST_7  SAN    NAJ    CAK    CAA      180.000    0.000   0
 Z88      var_3    NAJ    CAK    CAA    HAA     -179.993   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
 Z88      chir_01  SAN    OAC    OAD    NAJ       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
 Z88      plan-1    CAF       0.020
 Z88      plan-1    CAH       0.020
 Z88      plan-1    CAL       0.020
 Z88      plan-1    HAF       0.020
 Z88      plan-1    CAG       0.020
 Z88      plan-1    CAI       0.020
 Z88      plan-1    CAM       0.020
 Z88      plan-1    HAG       0.020
 Z88      plan-1    HAH       0.020
 Z88      plan-1    HAI       0.020
 Z88      plan-1    BRAE      0.020
 Z88      plan-1    SAN       0.020
 Z88      plan-2    NAJ       0.020
 Z88      plan-2    CAK       0.020
 Z88      plan-2    SAN       0.020
 Z88      plan-2    HNAJ      0.020
 Z88      plan-3    CAK       0.020
 Z88      plan-3    CAA       0.020
 Z88      plan-3    OAB       0.020
 Z88      plan-3    NAJ       0.020
 Z88      plan-3    HNAJ      0.020
# ------------------------------------------------------
