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
CL6      CL6 '1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]' non-polymer        42  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL6
#
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
 CL6           CLAY   CL   CL        0.000      0.000    0.000    0.000
 CL6           CAX    C    CR6       0.000      0.485    1.657    0.009
 CL6           CAW    C    CR6       0.000     -0.304    2.694    0.319
 CL6           CAU    C    CR16      0.000      0.009    4.002    0.345
 CL6           HAU    H    H         0.000     -0.715    4.762    0.613
 CL6           CAS    C    CR16      0.000      1.325    4.317    0.006
 CL6           HAS    H    H         0.000      1.651    5.350    0.005
 CL6           CAT    C    CR16      0.000      2.220    3.302   -0.332
 CL6           HAT    H    H         0.000      3.242    3.547   -0.595
 CL6           CAV    C    CR16      0.000      1.800    1.972   -0.330
 CL6           HAV    H    H         0.000      2.496    1.184   -0.591
 CL6           CAR    C    CT        0.000     -1.829    2.376    0.715
 CL6           NAO    N    NR5       0.000     -2.575    3.688    1.002
 CL6           CAP    C    CR15      0.000     -3.026    4.008    2.193
 CL6           HAP    H    H         0.000     -2.965    3.453    3.121
 CL6           CAQ    C    CR15      0.000     -3.599    5.234    1.949
 CL6           HAQ    H    H         0.000     -4.092    5.840    2.699
 CL6           NAN    N    NRD5      0.000     -3.464    5.591    0.631
 CL6           CAM    C    CR15      0.000     -2.814    4.591    0.079
 CL6           HAM    H    H         0.000     -2.525    4.523   -0.963
 CL6           CAL    C    CR6       0.000     -1.570    1.588    2.091
 CL6           CAJ    C    CR16      0.000     -0.813    2.228    2.994
 CL6           HAJ    H    H         0.000     -0.404    3.214    2.808
 CL6           CAH    C    CR16      0.000     -0.587    1.544    4.189
 CL6           HAH    H    H         0.000      0.014    1.997    4.968
 CL6           CAG    C    CR16      0.000     -1.136    0.276    4.381
 CL6           HAG    H    H         0.000     -0.960   -0.255    5.309
 CL6           CAI    C    CR16      0.000     -1.910   -0.308    3.378
 CL6           HAI    H    H         0.000     -2.336   -1.292    3.527
 CL6           CAK    C    CR16      0.000     -2.137    0.376    2.184
 CL6           HAK    H    H         0.000     -2.732   -0.044    1.383
 CL6           CAC    C    CR6       0.000     -2.666    1.690   -0.311
 CL6           CAA    C    CR16      0.000     -2.136    1.409   -1.570
 CL6           HAA    H    H         0.000     -1.116    1.689   -1.803
 CL6           CAB    C    CR16      0.000     -2.920    0.767   -2.529
 CL6           HAB    H    H         0.000     -2.508    0.550   -3.506
 CL6           CAD    C    CR16      0.000     -4.233    0.406   -2.229
 CL6           HAD    H    H         0.000     -4.841   -0.093   -2.973
 CL6           CAF    C    CR16      0.000     -4.763    0.687   -0.969
 CL6           HAF    H    H         0.000     -5.783    0.407   -0.737
 CL6           CAE    C    CR16      0.000     -3.980    1.328   -0.010
 CL6           HAE    H    H         0.000     -4.391    1.545    0.968
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
 CL6      CLAY   n/a    CAX    START
 CL6      CAX    CLAY   CAW    .
 CL6      CAW    CAX    CAR    .
 CL6      CAU    CAW    CAS    .
 CL6      HAU    CAU    .      .
 CL6      CAS    CAU    CAT    .
 CL6      HAS    CAS    .      .
 CL6      CAT    CAS    CAV    .
 CL6      HAT    CAT    .      .
 CL6      CAV    CAT    HAV    .
 CL6      HAV    CAV    .      .
 CL6      CAR    CAW    CAC    .
 CL6      NAO    CAR    CAP    .
 CL6      CAP    NAO    CAQ    .
 CL6      HAP    CAP    .      .
 CL6      CAQ    CAP    NAN    .
 CL6      HAQ    CAQ    .      .
 CL6      NAN    CAQ    CAM    .
 CL6      CAM    NAN    HAM    .
 CL6      HAM    CAM    .      .
 CL6      CAL    CAR    CAJ    .
 CL6      CAJ    CAL    CAH    .
 CL6      HAJ    CAJ    .      .
 CL6      CAH    CAJ    CAG    .
 CL6      HAH    CAH    .      .
 CL6      CAG    CAH    CAI    .
 CL6      HAG    CAG    .      .
 CL6      CAI    CAG    CAK    .
 CL6      HAI    CAI    .      .
 CL6      CAK    CAI    HAK    .
 CL6      HAK    CAK    .      .
 CL6      CAC    CAR    CAA    .
 CL6      CAA    CAC    CAB    .
 CL6      HAA    CAA    .      .
 CL6      CAB    CAA    CAD    .
 CL6      HAB    CAB    .      .
 CL6      CAD    CAB    CAF    .
 CL6      HAD    CAD    .      .
 CL6      CAF    CAD    CAE    .
 CL6      HAF    CAF    .      .
 CL6      CAE    CAF    HAE    .
 CL6      HAE    CAE    .      END
 CL6      CAX    CAV    .    ADD
 CL6      CAC    CAE    .    ADD
 CL6      NAO    CAM    .    ADD
 CL6      CAL    CAK    .    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
 CL6      CAX    CLAY      single      1.795    0.020
 CL6      CAX    CAV       single      1.390    0.020
 CL6      CAW    CAX       double      1.487    0.020
 CL6      CAV    CAT       double      1.390    0.020
 CL6      HAV    CAV       single      1.083    0.020
 CL6      CAT    CAS       single      1.390    0.020
 CL6      HAT    CAT       single      1.083    0.020
 CL6      CAS    CAU       double      1.390    0.020
 CL6      HAS    CAS       single      1.083    0.020
 CL6      CAU    CAW       single      1.390    0.020
 CL6      HAU    CAU       single      1.083    0.020
 CL6      CAR    CAW       single      1.500    0.020
 CL6      CAL    CAR       single      1.500    0.020
 CL6      CAC    CAR       single      1.500    0.020
 CL6      NAO    CAR       single      1.485    0.020
 CL6      CAA    CAC       double      1.390    0.020
 CL6      CAC    CAE       single      1.390    0.020
 CL6      CAE    CAF       double      1.390    0.020
 CL6      HAE    CAE       single      1.083    0.020
 CL6      CAF    CAD       single      1.390    0.020
 CL6      HAF    CAF       single      1.083    0.020
 CL6      CAD    CAB       double      1.390    0.020
 CL6      HAD    CAD       single      1.083    0.020
 CL6      CAB    CAA       single      1.390    0.020
 CL6      HAB    CAB       single      1.083    0.020
 CL6      HAA    CAA       single      1.083    0.020
 CL6      CAP    NAO       single      1.337    0.020
 CL6      NAO    CAM       single      1.337    0.020
 CL6      CAM    NAN       double      1.350    0.020
 CL6      HAM    CAM       single      1.083    0.020
 CL6      NAN    CAQ       single      1.350    0.020
 CL6      CAQ    CAP       double      1.380    0.020
 CL6      HAQ    CAQ       single      1.083    0.020
 CL6      HAP    CAP       single      1.083    0.020
 CL6      CAL    CAK       single      1.390    0.020
 CL6      CAJ    CAL       double      1.390    0.020
 CL6      CAK    CAI       double      1.390    0.020
 CL6      HAK    CAK       single      1.083    0.020
 CL6      CAI    CAG       single      1.390    0.020
 CL6      HAI    CAI       single      1.083    0.020
 CL6      CAG    CAH       double      1.390    0.020
 CL6      HAG    CAG       single      1.083    0.020
 CL6      CAH    CAJ       single      1.390    0.020
 CL6      HAH    CAH       single      1.083    0.020
 CL6      HAJ    CAJ       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
 CL6      CLAY   CAX    CAW     120.000    3.000
 CL6      CLAY   CAX    CAV     120.000    3.000
 CL6      CAW    CAX    CAV     120.000    3.000
 CL6      CAX    CAW    CAU     120.000    3.000
 CL6      CAX    CAW    CAR     120.000    3.000
 CL6      CAU    CAW    CAR     120.000    3.000
 CL6      CAW    CAU    HAU     120.000    3.000
 CL6      CAW    CAU    CAS     120.000    3.000
 CL6      HAU    CAU    CAS     120.000    3.000
 CL6      CAU    CAS    HAS     120.000    3.000
 CL6      CAU    CAS    CAT     120.000    3.000
 CL6      HAS    CAS    CAT     120.000    3.000
 CL6      CAS    CAT    HAT     120.000    3.000
 CL6      CAS    CAT    CAV     120.000    3.000
 CL6      HAT    CAT    CAV     120.000    3.000
 CL6      CAT    CAV    HAV     120.000    3.000
 CL6      CAT    CAV    CAX     120.000    3.000
 CL6      HAV    CAV    CAX     120.000    3.000
 CL6      CAW    CAR    CAL     109.500    3.000
 CL6      CAW    CAR    NAO     109.500    3.000
 CL6      CAW    CAR    CAC     109.500    3.000
 CL6      CAL    CAR    NAO     109.500    3.000
 CL6      CAL    CAR    CAC     109.500    3.000
 CL6      NAO    CAR    CAC     109.500    3.000
 CL6      CAR    CAL    CAJ     120.000    3.000
 CL6      CAR    CAL    CAK     120.000    3.000
 CL6      CAJ    CAL    CAK     120.000    3.000
 CL6      CAL    CAJ    HAJ     120.000    3.000
 CL6      CAL    CAJ    CAH     120.000    3.000
 CL6      HAJ    CAJ    CAH     120.000    3.000
 CL6      CAJ    CAH    HAH     120.000    3.000
 CL6      CAJ    CAH    CAG     120.000    3.000
 CL6      HAH    CAH    CAG     120.000    3.000
 CL6      CAH    CAG    HAG     120.000    3.000
 CL6      CAH    CAG    CAI     120.000    3.000
 CL6      HAG    CAG    CAI     120.000    3.000
 CL6      CAG    CAI    HAI     120.000    3.000
 CL6      CAG    CAI    CAK     120.000    3.000
 CL6      HAI    CAI    CAK     120.000    3.000
 CL6      CAI    CAK    HAK     120.000    3.000
 CL6      CAI    CAK    CAL     120.000    3.000
 CL6      HAK    CAK    CAL     120.000    3.000
 CL6      CAR    NAO    CAP     108.000    3.000
 CL6      CAR    NAO    CAM     108.000    3.000
 CL6      CAP    NAO    CAM     108.000    3.000
 CL6      NAO    CAP    HAP     126.000    3.000
 CL6      NAO    CAP    CAQ     108.000    3.000
 CL6      HAP    CAP    CAQ     126.000    3.000
 CL6      CAP    CAQ    HAQ     126.000    3.000
 CL6      CAP    CAQ    NAN     108.000    3.000
 CL6      HAQ    CAQ    NAN     126.000    3.000
 CL6      CAQ    NAN    CAM     108.000    3.000
 CL6      NAN    CAM    HAM     126.000    3.000
 CL6      NAN    CAM    NAO     108.000    3.000
 CL6      HAM    CAM    NAO     126.000    3.000
 CL6      CAR    CAC    CAA     120.000    3.000
 CL6      CAR    CAC    CAE     120.000    3.000
 CL6      CAA    CAC    CAE     120.000    3.000
 CL6      CAC    CAA    HAA     120.000    3.000
 CL6      CAC    CAA    CAB     120.000    3.000
 CL6      HAA    CAA    CAB     120.000    3.000
 CL6      CAA    CAB    HAB     120.000    3.000
 CL6      CAA    CAB    CAD     120.000    3.000
 CL6      HAB    CAB    CAD     120.000    3.000
 CL6      CAB    CAD    HAD     120.000    3.000
 CL6      CAB    CAD    CAF     120.000    3.000
 CL6      HAD    CAD    CAF     120.000    3.000
 CL6      CAD    CAF    HAF     120.000    3.000
 CL6      CAD    CAF    CAE     120.000    3.000
 CL6      HAF    CAF    CAE     120.000    3.000
 CL6      CAF    CAE    HAE     120.000    3.000
 CL6      CAF    CAE    CAC     120.000    3.000
 CL6      HAE    CAE    CAC     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
 CL6      CONST_1  CLAY   CAX    CAV    CAT      180.000    0.000   0
 CL6      CONST_2  CLAY   CAX    CAW    CAR        0.000    0.000   0
 CL6      CONST_3  CAX    CAW    CAU    CAS        0.000    0.000   0
 CL6      CONST_4  CAW    CAU    CAS    CAT        0.000    0.000   0
 CL6      CONST_5  CAU    CAS    CAT    CAV        0.000    0.000   0
 CL6      CONST_6  CAS    CAT    CAV    CAX        0.000    0.000   0
 CL6      var_1    CAX    CAW    CAR    CAC      -59.957   20.000   1
 CL6      var_2    CAW    CAR    CAL    CAJ       53.413   20.000   1
 CL6      CONST_7  CAR    CAL    CAK    CAI      180.000    0.000   0
 CL6      CONST_8  CAR    CAL    CAJ    CAH      180.000    0.000   0
 CL6      CONST_9  CAL    CAJ    CAH    CAG        0.000    0.000   0
 CL6      CONST_10 CAJ    CAH    CAG    CAI        0.000    0.000   0
 CL6      CONST_11 CAH    CAG    CAI    CAK        0.000    0.000   0
 CL6      CONST_12 CAG    CAI    CAK    CAL        0.000    0.000   0
 CL6      var_3    CAW    CAR    NAO    CAP     -113.742   20.000   1
 CL6      CONST_13 CAR    NAO    CAM    NAN      180.000    0.000   0
 CL6      CONST_14 CAR    NAO    CAP    CAQ      180.000    0.000   0
 CL6      CONST_15 NAO    CAP    CAQ    NAN        0.000    0.000   0
 CL6      CONST_16 CAP    CAQ    NAN    CAM        0.000    0.000   0
 CL6      CONST_17 CAQ    NAN    CAM    NAO        0.000    0.000   0
 CL6      var_4    CAW    CAR    CAC    CAA       -3.004   20.000   1
 CL6      CONST_18 CAR    CAC    CAE    CAF      180.000    0.000   0
 CL6      CONST_19 CAR    CAC    CAA    CAB      180.000    0.000   0
 CL6      CONST_20 CAC    CAA    CAB    CAD        0.000    0.000   0
 CL6      CONST_21 CAA    CAB    CAD    CAF        0.000    0.000   0
 CL6      CONST_22 CAB    CAD    CAF    CAE        0.000    0.000   0
 CL6      CONST_23 CAD    CAF    CAE    CAC        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
 CL6      chir_01  CAR    CAW    CAC    NAO       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
 CL6      plan-1    CAX       0.020
 CL6      plan-1    CLAY      0.020
 CL6      plan-1    CAV       0.020
 CL6      plan-1    CAW       0.020
 CL6      plan-1    CAT       0.020
 CL6      plan-1    CAS       0.020
 CL6      plan-1    CAU       0.020
 CL6      plan-1    HAV       0.020
 CL6      plan-1    HAT       0.020
 CL6      plan-1    HAS       0.020
 CL6      plan-1    HAU       0.020
 CL6      plan-1    CAR       0.020
 CL6      plan-2    CAC       0.020
 CL6      plan-2    CAR       0.020
 CL6      plan-2    CAE       0.020
 CL6      plan-2    CAA       0.020
 CL6      plan-2    CAF       0.020
 CL6      plan-2    CAD       0.020
 CL6      plan-2    CAB       0.020
 CL6      plan-2    HAE       0.020
 CL6      plan-2    HAF       0.020
 CL6      plan-2    HAD       0.020
 CL6      plan-2    HAB       0.020
 CL6      plan-2    HAA       0.020
 CL6      plan-3    NAO       0.020
 CL6      plan-3    CAR       0.020
 CL6      plan-3    CAM       0.020
 CL6      plan-3    CAP       0.020
 CL6      plan-3    NAN       0.020
 CL6      plan-3    CAQ       0.020
 CL6      plan-3    HAM       0.020
 CL6      plan-3    HAQ       0.020
 CL6      plan-3    HAP       0.020
 CL6      plan-4    CAL       0.020
 CL6      plan-4    CAR       0.020
 CL6      plan-4    CAK       0.020
 CL6      plan-4    CAJ       0.020
 CL6      plan-4    CAI       0.020
 CL6      plan-4    CAG       0.020
 CL6      plan-4    CAH       0.020
 CL6      plan-4    HAK       0.020
 CL6      plan-4    HAI       0.020
 CL6      plan-4    HAG       0.020
 CL6      plan-4    HAH       0.020
 CL6      plan-4    HAJ       0.020
# ------------------------------------------------------
