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
CGE      CGE 'Clopidogrel                         ' non-polymer        37  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGE
#
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
 CGE           CL1    CL   CL        0.000      0.000    0.000    0.000
 CGE           CAP    C    CR6       0.000     -0.966    1.054    0.984
 CGE           CAG    C    CR16      0.000     -0.372    2.103    1.664
 CGE           HAG    H    H         0.000      0.696    2.266    1.581
 CGE           CAD    C    CR16      0.000     -1.141    2.942    2.448
 CGE           HAD    H    H         0.000     -0.676    3.762    2.981
 CGE           CAS    C    CR6       0.000     -2.330    0.847    1.088
 CGE           CAH    C    CR16      0.000     -3.098    1.688    1.872
 CGE           HAH    H    H         0.000     -4.166    1.526    1.954
 CGE           CAE    C    CR16      0.000     -2.504    2.735    2.551
 CGE           HAE    H    H         0.000     -3.106    3.393    3.165
 CGE           CA     C    CH1       0.000     -2.977   -0.295    0.349
 CGE           HA     H    H         0.000     -2.445   -0.467   -0.597
 CGE           C      C    C         0.000     -2.915   -1.540    1.193
 CGE           OAM    O    O2       -0.500     -1.925   -2.301    1.115
 CGE           CAA    C    CH3       0.000     -1.858   -3.535    1.956
 CGE           HAAB   H    H         0.000     -1.890   -3.280    2.990
 CGE           HAAA   H    H         0.000     -2.679   -4.176    1.739
 CGE           HAA    H    H         0.000     -0.954   -4.064    1.765
 CGE           O      O    O        -0.500     -3.851   -1.812    1.978
 CGE           N      N    NT        0.000     -4.381    0.038    0.068
 CGE           CAL    C    CH2       0.000     -5.089   -1.114   -0.507
 CGE           HAL    H    H         0.000     -5.116   -1.932    0.216
 CGE           HALA   H    H         0.000     -4.580   -1.448   -1.414
 CGE           CAQ    C    CR5       0.000     -6.511   -0.688   -0.849
 CGE           CAI    C    CR15      0.000     -7.557   -1.574   -1.081
 CGE           HAI    H    H         0.000     -7.425   -2.648   -1.034
 CGE           CAR    C    CR5       0.000     -6.865    0.608   -0.953
 CGE           CAJ    C    CH2       0.000     -5.910    1.764   -0.749
 CGE           HAJ    H    H         0.000     -6.085    2.228    0.224
 CGE           HAJA   H    H         0.000     -6.048    2.509   -1.536
 CGE           CAK    C    CH2       0.000     -4.480    1.216   -0.806
 CGE           HAKA   H    H         0.000     -3.779    1.982   -0.466
 CGE           HAK    H    H         0.000     -4.236    0.932   -1.832
 CGE           SAN    S    S2        0.000     -8.570    0.735   -1.354
 CGE           CAF    C    CR15      0.000     -8.732   -1.015   -1.364
 CGE           HAF    H    H         0.000     -9.647   -1.557   -1.570
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
 CGE      CL1    n/a    CAP    START
 CGE      CAP    CL1    CAS    .
 CGE      CAG    CAP    CAD    .
 CGE      HAG    CAG    .      .
 CGE      CAD    CAG    HAD    .
 CGE      HAD    CAD    .      .
 CGE      CAS    CAP    CA     .
 CGE      CAH    CAS    CAE    .
 CGE      HAH    CAH    .      .
 CGE      CAE    CAH    HAE    .
 CGE      HAE    CAE    .      .
 CGE      CA     CAS    N      .
 CGE      HA     CA     .      .
 CGE      C      CA     O      .
 CGE      OAM    C      CAA    .
 CGE      CAA    OAM    HAA    .
 CGE      HAAB   CAA    .      .
 CGE      HAAA   CAA    .      .
 CGE      HAA    CAA    .      .
 CGE      O      C      .      .
 CGE      N      CA     CAL    .
 CGE      CAL    N      CAQ    .
 CGE      HAL    CAL    .      .
 CGE      HALA   CAL    .      .
 CGE      CAQ    CAL    CAR    .
 CGE      CAI    CAQ    HAI    .
 CGE      HAI    CAI    .      .
 CGE      CAR    CAQ    SAN    .
 CGE      CAJ    CAR    CAK    .
 CGE      HAJ    CAJ    .      .
 CGE      HAJA   CAJ    .      .
 CGE      CAK    CAJ    HAK    .
 CGE      HAKA   CAK    .      .
 CGE      HAK    CAK    .      .
 CGE      SAN    CAR    CAF    .
 CGE      CAF    SAN    HAF    .
 CGE      HAF    CAF    .      END
 CGE      N      CAK    .    ADD
 CGE      CAD    CAE    .    ADD
 CGE      CAF    CAI    .    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
 CGE      O      C         deloc       1.220    0.020
 CGE      C      CA        single      1.500    0.020
 CGE      OAM    C         deloc       1.454    0.020
 CGE      N      CA        single      1.469    0.020
 CGE      N      CAK       single      1.469    0.020
 CGE      CAL    N         single      1.469    0.020
 CGE      CAP    CL1       single      1.795    0.020
 CGE      CA     CAS       single      1.480    0.020
 CGE      CAA    OAM       single      1.426    0.020
 CGE      CAD    CAE       double      1.390    0.020
 CGE      CAD    CAG       single      1.390    0.020
 CGE      CAE    CAH       single      1.390    0.020
 CGE      CAF    CAI       double      1.380    0.020
 CGE      CAF    SAN       single      1.745    0.020
 CGE      CAG    CAP       double      1.390    0.020
 CGE      CAH    CAS       double      1.390    0.020
 CGE      CAI    CAQ       single      1.387    0.020
 CGE      CAK    CAJ       single      1.524    0.020
 CGE      CAJ    CAR       single      1.510    0.020
 CGE      CAQ    CAL       single      1.510    0.020
 CGE      SAN    CAR       single      1.745    0.020
 CGE      CAS    CAP       single      1.487    0.020
 CGE      CAR    CAQ       double      1.490    0.020
 CGE      HA     CA        single      1.099    0.020
 CGE      HAA    CAA       single      1.059    0.020
 CGE      HAAA   CAA       single      1.059    0.020
 CGE      HAAB   CAA       single      1.059    0.020
 CGE      HAD    CAD       single      1.083    0.020
 CGE      HAE    CAE       single      1.083    0.020
 CGE      HAF    CAF       single      1.083    0.020
 CGE      HAG    CAG       single      1.083    0.020
 CGE      HAH    CAH       single      1.083    0.020
 CGE      HAI    CAI       single      1.083    0.020
 CGE      HAJ    CAJ       single      1.092    0.020
 CGE      HAJA   CAJ       single      1.092    0.020
 CGE      HAK    CAK       single      1.092    0.020
 CGE      HAKA   CAK       single      1.092    0.020
 CGE      HAL    CAL       single      1.092    0.020
 CGE      HALA   CAL       single      1.092    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
 CGE      CL1    CAP    CAG     120.000    3.000
 CGE      CL1    CAP    CAS     120.000    3.000
 CGE      CAG    CAP    CAS     120.000    3.000
 CGE      CAP    CAG    HAG     120.000    3.000
 CGE      CAP    CAG    CAD     120.000    3.000
 CGE      HAG    CAG    CAD     120.000    3.000
 CGE      CAG    CAD    HAD     120.000    3.000
 CGE      CAG    CAD    CAE     120.000    3.000
 CGE      HAD    CAD    CAE     120.000    3.000
 CGE      CAP    CAS    CAH     120.000    3.000
 CGE      CAP    CAS    CA      120.000    3.000
 CGE      CAH    CAS    CA      120.000    3.000
 CGE      CAS    CAH    HAH     120.000    3.000
 CGE      CAS    CAH    CAE     120.000    3.000
 CGE      HAH    CAH    CAE     120.000    3.000
 CGE      CAH    CAE    HAE     120.000    3.000
 CGE      CAH    CAE    CAD     120.000    3.000
 CGE      HAE    CAE    CAD     120.000    3.000
 CGE      CAS    CA     HA      109.470    3.000
 CGE      CAS    CA     C       109.500    3.000
 CGE      CAS    CA     N       109.500    3.000
 CGE      HA     CA     C       108.810    3.000
 CGE      HA     CA     N       109.500    3.000
 CGE      C      CA     N       109.500    3.000
 CGE      CA     C      OAM     120.000    3.000
 CGE      CA     C      O       120.500    3.000
 CGE      OAM    C      O       119.000    3.000
 CGE      C      OAM    CAA     120.000    3.000
 CGE      OAM    CAA    HAAB    109.470    3.000
 CGE      OAM    CAA    HAAA    109.470    3.000
 CGE      OAM    CAA    HAA     109.470    3.000
 CGE      HAAB   CAA    HAAA    109.470    3.000
 CGE      HAAB   CAA    HAA     109.470    3.000
 CGE      HAAA   CAA    HAA     109.470    3.000
 CGE      CA     N      CAL     109.470    3.000
 CGE      CA     N      CAK     109.470    3.000
 CGE      CAL    N      CAK     109.470    3.000
 CGE      N      CAL    HAL     109.470    3.000
 CGE      N      CAL    HALA    109.470    3.000
 CGE      N      CAL    CAQ     109.500    3.000
 CGE      HAL    CAL    HALA    107.900    3.000
 CGE      HAL    CAL    CAQ     109.470    3.000
 CGE      HALA   CAL    CAQ     109.470    3.000
 CGE      CAL    CAQ    CAI     126.000    3.000
 CGE      CAL    CAQ    CAR     126.000    3.000
 CGE      CAI    CAQ    CAR     108.000    3.000
 CGE      CAQ    CAI    HAI     126.000    3.000
 CGE      CAQ    CAI    CAF     108.000    3.000
 CGE      HAI    CAI    CAF     126.000    3.000
 CGE      CAQ    CAR    CAJ     126.000    3.000
 CGE      CAQ    CAR    SAN     108.000    3.000
 CGE      CAJ    CAR    SAN     108.000    3.000
 CGE      CAR    CAJ    HAJ     109.470    3.000
 CGE      CAR    CAJ    HAJA    109.470    3.000
 CGE      CAR    CAJ    CAK     109.470    3.000
 CGE      HAJ    CAJ    HAJA    107.900    3.000
 CGE      HAJ    CAJ    CAK     109.470    3.000
 CGE      HAJA   CAJ    CAK     109.470    3.000
 CGE      CAJ    CAK    HAKA    109.470    3.000
 CGE      CAJ    CAK    HAK     109.470    3.000
 CGE      CAJ    CAK    N       109.470    3.000
 CGE      HAKA   CAK    HAK     107.900    3.000
 CGE      HAKA   CAK    N       109.470    3.000
 CGE      HAK    CAK    N       109.470    3.000
 CGE      CAR    SAN    CAF      91.064    3.000
 CGE      SAN    CAF    HAF     108.000    3.000
 CGE      SAN    CAF    CAI     108.000    3.000
 CGE      HAF    CAF    CAI     126.000    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
 CGE      CONST_1  CL1    CAP    CAG    CAD      180.000    0.000   0
 CGE      CONST_2  CAP    CAG    CAD    CAE        0.000    0.000   0
 CGE      CONST_3  CAG    CAD    CAE    CAH        0.000    0.000   0
 CGE      CONST_4  CL1    CAP    CAS    CA         0.000    0.000   0
 CGE      CONST_5  CAP    CAS    CAH    CAE        0.000    0.000   0
 CGE      CONST_6  CAS    CAH    CAE    CAD        0.000    0.000   0
 CGE      var_1    CAP    CAS    CA     N       -152.887   20.000   1
 CGE      var_2    CAS    CA     C      O         90.774   20.000   3
 CGE      var_3    CA     C      OAM    CAA      179.742   20.000   1
 CGE      var_4    C      OAM    CAA    HAA      179.939   20.000   1
 CGE      var_5    CAS    CA     N      CAL     -173.126   20.000   1
 CGE      var_6    CA     N      CAK    CAJ     -150.000   20.000   1
 CGE      var_7    CA     N      CAL    CAQ      180.000   20.000   1
 CGE      var_8    N      CAL    CAQ    CAR       30.000   20.000   2
 CGE      CONST_7  CAL    CAQ    CAI    CAF      180.000    0.000   0
 CGE      CONST_8  CAL    CAQ    CAR    SAN      180.000    0.000   0
 CGE      var_9    CAQ    CAR    CAJ    CAK       30.000   20.000   2
 CGE      var_10   CAR    CAJ    CAK    N        -60.000   20.000   3
 CGE      CONST_9  CAQ    CAR    SAN    CAF        0.000    0.000   0
 CGE      CONST_10 CAR    SAN    CAF    CAI        0.000    0.000   0
 CGE      CONST_11 SAN    CAF    CAI    CAQ        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
 CGE      chir_01  N      CA     CAK    CAL       negativ
 CGE      chir_02  CA     C      N      CAS       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
 CGE      plan-1    C         0.020
 CGE      plan-1    O         0.020
 CGE      plan-1    CA        0.020
 CGE      plan-1    OAM       0.020
 CGE      plan-2    CAD       0.020
 CGE      plan-2    CAE       0.020
 CGE      plan-2    CAG       0.020
 CGE      plan-2    HAD       0.020
 CGE      plan-2    CAH       0.020
 CGE      plan-2    CAP       0.020
 CGE      plan-2    CAS       0.020
 CGE      plan-2    HAE       0.020
 CGE      plan-2    HAG       0.020
 CGE      plan-2    HAH       0.020
 CGE      plan-2    CL1       0.020
 CGE      plan-2    CA        0.020
 CGE      plan-3    CAF       0.020
 CGE      plan-3    CAI       0.020
 CGE      plan-3    SAN       0.020
 CGE      plan-3    HAF       0.020
 CGE      plan-3    CAQ       0.020
 CGE      plan-3    CAR       0.020
 CGE      plan-3    HAI       0.020
 CGE      plan-3    CAL       0.020
 CGE      plan-3    CAJ       0.020
# ------------------------------------------------------
