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
LCE      LCE '"(1S,3S,4S,5S)-7,7-dichloro-3-methox' non-polymer        22  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCE
#
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
 LCE           CLAH   CL   CL        0.000      0.000    0.000    0.000
 LCE           CAT    C    CT        0.000     -1.678   -0.546    0.366
 LCE           CLAG   CL   CL        0.000     -1.739   -1.810    1.649
 LCE           CAQ    C    CH1       0.000     -2.664    0.610    0.596
 LCE           HAQ    H    H         0.000     -2.946    0.815    1.638
 LCE           SAM    S    S2        0.000     -2.320    2.070   -0.467
 LCE           CAU    C    C         0.000     -2.487   -0.894   -0.866
 LCE           OAF    O    O         0.000     -2.270   -1.481   -1.899
 LCE           CAS    C    CH1       0.000     -3.681   -0.192   -0.251
 LCE           HAS    H    H         0.000     -4.327   -0.854    0.342
 LCE           CAR    C    CH1       0.000     -4.443    0.691   -1.233
 LCE           HAR    H    H         0.000     -4.256    0.328   -2.254
 LCE           CAN    C    C         0.000     -5.918    0.583   -0.942
 LCE           OAE    O    OC       -0.500     -6.314   -0.083    0.040
 LCE           OAD    O    OC       -0.500     -6.746    1.158   -1.682
 LCE           CAP    C    CH1       0.000     -4.026    2.172   -1.147
 LCE           HAP    H    H         0.000     -4.021    2.635   -2.144
 LCE           OAK    O    O2        0.000     -4.884    2.891   -0.259
 LCE           CAA    C    CH3       0.000     -4.486    4.244   -0.033
 LCE           HAAB   H    H         0.000     -3.515    4.262    0.389
 LCE           HAAA   H    H         0.000     -4.479    4.769   -0.953
 LCE           HAA    H    H         0.000     -5.168    4.707    0.632
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
 LCE      CLAH   n/a    CAT    START
 LCE      CAT    CLAH   CAU    .
 LCE      CLAG   CAT    .      .
 LCE      CAQ    CAT    SAM    .
 LCE      HAQ    CAQ    .      .
 LCE      SAM    CAQ    .      .
 LCE      CAU    CAT    CAS    .
 LCE      OAF    CAU    .      .
 LCE      CAS    CAU    CAR    .
 LCE      HAS    CAS    .      .
 LCE      CAR    CAS    CAP    .
 LCE      HAR    CAR    .      .
 LCE      CAN    CAR    OAD    .
 LCE      OAE    CAN    .      .
 LCE      OAD    CAN    .      .
 LCE      CAP    CAR    OAK    .
 LCE      HAP    CAP    .      .
 LCE      OAK    CAP    CAA    .
 LCE      CAA    OAK    HAA    .
 LCE      HAAB   CAA    .      .
 LCE      HAAA   CAA    .      .
 LCE      HAA    CAA    .      END
 LCE      SAM    CAP    .    ADD
 LCE      CAQ    CAS    .    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
 LCE      CAA    OAK       single      1.426    0.020
 LCE      HAA    CAA       single      1.059    0.020
 LCE      HAAA   CAA       single      1.059    0.020
 LCE      HAAB   CAA       single      1.059    0.020
 LCE      OAD    CAN       deloc       1.250    0.020
 LCE      OAE    CAN       deloc       1.250    0.020
 LCE      OAF    CAU       double      1.220    0.020
 LCE      CLAG   CAT       single      1.790    0.020
 LCE      CAT    CLAH      single      1.790    0.020
 LCE      OAK    CAP       single      1.426    0.020
 LCE      SAM    CAP       single      1.765    0.020
 LCE      SAM    CAQ       single      1.765    0.020
 LCE      CAN    CAR       single      1.500    0.020
 LCE      CAP    CAR       single      1.524    0.020
 LCE      HAP    CAP       single      1.099    0.020
 LCE      CAQ    CAS       single      1.524    0.020
 LCE      CAQ    CAT       single      1.524    0.020
 LCE      HAQ    CAQ       single      1.099    0.020
 LCE      CAR    CAS       single      1.524    0.020
 LCE      HAR    CAR       single      1.099    0.020
 LCE      CAS    CAU       single      1.500    0.020
 LCE      HAS    CAS       single      1.099    0.020
 LCE      CAU    CAT       single      1.507    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
 LCE      CLAH   CAT    CLAG    109.500    3.000
 LCE      CLAH   CAT    CAQ     109.500    3.000
 LCE      CLAH   CAT    CAU     109.500    3.000
 LCE      CLAG   CAT    CAQ     109.500    3.000
 LCE      CLAG   CAT    CAU     109.500    3.000
 LCE      CAQ    CAT    CAU     109.470    3.000
 LCE      CAT    CAQ    HAQ     108.340    3.000
 LCE      CAT    CAQ    SAM     109.500    3.000
 LCE      CAT    CAQ    CAS     111.000    3.000
 LCE      HAQ    CAQ    SAM     109.500    3.000
 LCE      HAQ    CAQ    CAS     108.340    3.000
 LCE      SAM    CAQ    CAS     109.500    3.000
 LCE      CAQ    SAM    CAP      94.878    3.000
 LCE      CAT    CAU    OAF     120.500    3.000
 LCE      CAT    CAU    CAS     120.000    3.000
 LCE      OAF    CAU    CAS     120.500    3.000
 LCE      CAU    CAS    HAS     108.810    3.000
 LCE      CAU    CAS    CAR     109.470    3.000
 LCE      CAU    CAS    CAQ     109.470    3.000
 LCE      HAS    CAS    CAR     108.340    3.000
 LCE      HAS    CAS    CAQ     108.340    3.000
 LCE      CAR    CAS    CAQ     111.000    3.000
 LCE      CAS    CAR    HAR     108.340    3.000
 LCE      CAS    CAR    CAN     109.470    3.000
 LCE      CAS    CAR    CAP     111.000    3.000
 LCE      HAR    CAR    CAN     108.810    3.000
 LCE      HAR    CAR    CAP     108.340    3.000
 LCE      CAN    CAR    CAP     109.470    3.000
 LCE      CAR    CAN    OAE     118.500    3.000
 LCE      CAR    CAN    OAD     118.500    3.000
 LCE      OAE    CAN    OAD     123.000    3.000
 LCE      CAR    CAP    HAP     108.340    3.000
 LCE      CAR    CAP    OAK     109.470    3.000
 LCE      CAR    CAP    SAM     109.500    3.000
 LCE      HAP    CAP    OAK     109.470    3.000
 LCE      HAP    CAP    SAM     109.500    3.000
 LCE      OAK    CAP    SAM     109.500    3.000
 LCE      CAP    OAK    CAA     111.800    3.000
 LCE      OAK    CAA    HAAB    109.470    3.000
 LCE      OAK    CAA    HAAA    109.470    3.000
 LCE      OAK    CAA    HAA     109.470    3.000
 LCE      HAAB   CAA    HAAA    109.470    3.000
 LCE      HAAB   CAA    HAA     109.470    3.000
 LCE      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
 LCE      var_1    CLAH   CAT    CAQ    SAM       35.314   20.000   1
 LCE      var_2    CAT    CAQ    CAS    CAU      -30.000   20.000   3
 LCE      var_3    CAT    CAQ    SAM    CAP      120.000   20.000   1
 LCE      var_4    CAQ    SAM    CAP    CAR      -30.000   20.000   1
 LCE      var_5    CLAH   CAT    CAU    CAS     -138.163   20.000   1
 LCE      var_6    CAT    CAU    CAS    CAR      136.481   20.000   3
 LCE      var_7    CAU    CAS    CAR    CAP      -90.000   20.000   3
 LCE      var_8    CAS    CAR    CAN    OAD     -175.396   20.000   3
 LCE      var_9    CAS    CAR    CAP    OAK      -90.000   20.000   3
 LCE      var_10   CAR    CAP    OAK    CAA      174.627   20.000   1
 LCE      var_11   CAP    OAK    CAA    HAA      179.967   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
 LCE      chir_01  CAP    OAK    SAM    CAR       negativ
 LCE      chir_02  CAQ    SAM    CAS    CAT       negativ
 LCE      chir_03  CAR    CAN    CAP    CAS       negativ
 LCE      chir_04  CAS    CAQ    CAR    CAU       negativ
 LCE      chir_05  CAT    CLAG   CLAH   CAQ       positiv
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
 LCE      plan-1    CAN       0.020
 LCE      plan-1    OAD       0.020
 LCE      plan-1    OAE       0.020
 LCE      plan-1    CAR       0.020
 LCE      plan-2    CAU       0.020
 LCE      plan-2    OAF       0.020
 LCE      plan-2    CAS       0.020
 LCE      plan-2    CAT       0.020
# ------------------------------------------------------
