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
SF2      SF2 '5-CHLORO-1-(3-METHOXYBENZYL)-3-(PHEN' non-polymer        46  29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SF2
#
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
 SF2           CLAD   CL   CL        0.000      0.000    0.000    0.000
 SF2           CAU    C    CR6       0.000     -1.653   -0.331   -0.416
 SF2           CAM    C    CR16      0.000     -2.143   -1.628   -0.314
 SF2           HAM    H    H         0.000     -1.490   -2.423    0.025
 SF2           CAN    C    CR16      0.000     -3.451   -1.912   -0.638
 SF2           HAN    H    H         0.000     -3.823   -2.925   -0.555
 SF2           CAP    C    CR16      0.000     -2.462    0.685   -0.841
 SF2           HAP    H    H         0.000     -2.073    1.692   -0.919
 SF2           CBA    C    CR56      0.000     -3.793    0.419   -1.176
 SF2           CAY    C    CR5       0.000     -4.899    1.256   -1.649
 SF2           SAS    S    S2        0.000     -4.851    2.990   -1.957
 SF2           CAX    C    CR6       0.000     -5.309    3.596   -0.367
 SF2           CAL    C    CR16      0.000     -5.401    4.965   -0.143
 SF2           HAL    H    H         0.000     -5.187    5.661   -0.944
 SF2           CAG    C    CR16      0.000     -5.767    5.435    1.102
 SF2           HAG    H    H         0.000     -5.849    6.501    1.274
 SF2           CAE    C    CR16      0.000     -6.029    4.547    2.130
 SF2           HAE    H    H         0.000     -6.310    4.919    3.107
 SF2           CAF    C    CR16      0.000     -5.932    3.185    1.912
 SF2           HAF    H    H         0.000     -6.138    2.492    2.719
 SF2           CAK    C    CR16      0.000     -5.573    2.707    0.667
 SF2           HAK    H    H         0.000     -5.498    1.640    0.497
 SF2           CAZ    C    CR5       0.000     -5.988    0.419   -1.805
 SF2           CAT    C    C         0.000     -7.275    0.816   -2.242
 SF2           OAC    O    OC       -0.500     -7.496    2.013   -2.527
 SF2           OAB    O    OC       -0.500     -8.189   -0.032   -2.345
 SF2           CBB    C    CR56      0.000     -4.294   -0.892   -1.075
 SF2           NBC    N    NR5       0.000     -5.615   -0.874   -1.460
 SF2           CAQ    C    CH2       0.000     -6.498   -2.041   -1.495
 SF2           HAQ1   H    H         0.000     -5.908   -2.937   -1.702
 SF2           HAQ2   H    H         0.000     -7.244   -1.909   -2.281
 SF2           CAV    C    CR6       0.000     -7.189   -2.190   -0.164
 SF2           CAO    C    CR16      0.000     -8.403   -1.568    0.057
 SF2           HAO    H    H         0.000     -8.858   -0.974   -0.726
 SF2           CAI    C    CR16      0.000     -6.608   -2.948    0.836
 SF2           HAI    H    H         0.000     -5.659   -3.439    0.660
 SF2           CAH    C    CR16      0.000     -7.236   -3.081    2.060
 SF2           HAH    H    H         0.000     -6.776   -3.672    2.843
 SF2           CAJ    C    CR16      0.000     -8.450   -2.461    2.286
 SF2           HAJ    H    H         0.000     -8.942   -2.565    3.246
 SF2           CAW    C    CR6       0.000     -9.038   -1.705    1.283
 SF2           OAR    O    O2        0.000    -10.232   -1.094    1.502
 SF2           CAA    C    CH3       0.000    -10.825   -1.273    2.789
 SF2           HAA3   H    H         0.000    -10.998   -2.305    2.958
 SF2           HAA2   H    H         0.000    -10.173   -0.898    3.534
 SF2           HAA1   H    H         0.000    -11.746   -0.751    2.830
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
 SF2      CLAD   n/a    CAU    START
 SF2      CAU    CLAD   CAP    .
 SF2      CAM    CAU    CAN    .
 SF2      HAM    CAM    .      .
 SF2      CAN    CAM    HAN    .
 SF2      HAN    CAN    .      .
 SF2      CAP    CAU    CBA    .
 SF2      HAP    CAP    .      .
 SF2      CBA    CAP    CBB    .
 SF2      CAY    CBA    CAZ    .
 SF2      SAS    CAY    CAX    .
 SF2      CAX    SAS    CAL    .
 SF2      CAL    CAX    CAG    .
 SF2      HAL    CAL    .      .
 SF2      CAG    CAL    CAE    .
 SF2      HAG    CAG    .      .
 SF2      CAE    CAG    CAF    .
 SF2      HAE    CAE    .      .
 SF2      CAF    CAE    CAK    .
 SF2      HAF    CAF    .      .
 SF2      CAK    CAF    HAK    .
 SF2      HAK    CAK    .      .
 SF2      CAZ    CAY    CAT    .
 SF2      CAT    CAZ    OAB    .
 SF2      OAC    CAT    .      .
 SF2      OAB    CAT    .      .
 SF2      CBB    CBA    NBC    .
 SF2      NBC    CBB    CAQ    .
 SF2      CAQ    NBC    CAV    .
 SF2      HAQ1   CAQ    .      .
 SF2      HAQ2   CAQ    .      .
 SF2      CAV    CAQ    CAI    .
 SF2      CAO    CAV    HAO    .
 SF2      HAO    CAO    .      .
 SF2      CAI    CAV    CAH    .
 SF2      HAI    CAI    .      .
 SF2      CAH    CAI    CAJ    .
 SF2      HAH    CAH    .      .
 SF2      CAJ    CAH    CAW    .
 SF2      HAJ    CAJ    .      .
 SF2      CAW    CAJ    OAR    .
 SF2      OAR    CAW    CAA    .
 SF2      CAA    OAR    HAA1   .
 SF2      HAA3   CAA    .      .
 SF2      HAA2   CAA    .      .
 SF2      HAA1   CAA    .      END
 SF2      CAW    CAO    .    ADD
 SF2      NBC    CAZ    .    ADD
 SF2      CBB    CAN    .    ADD
 SF2      CAX    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
 SF2      CAA    OAR       single      1.426    0.020
 SF2      HAA1   CAA       single      1.059    0.020
 SF2      HAA2   CAA       single      1.059    0.020
 SF2      HAA3   CAA       single      1.059    0.020
 SF2      OAR    CAW       single      1.370    0.020
 SF2      CAW    CAJ       single      1.390    0.020
 SF2      CAW    CAO       double      1.390    0.020
 SF2      CAO    CAV       single      1.390    0.020
 SF2      HAO    CAO       single      1.083    0.020
 SF2      CAJ    CAH       double      1.390    0.020
 SF2      HAJ    CAJ       single      1.083    0.020
 SF2      CAH    CAI       single      1.390    0.020
 SF2      HAH    CAH       single      1.083    0.020
 SF2      CAI    CAV       double      1.390    0.020
 SF2      HAI    CAI       single      1.083    0.020
 SF2      CAV    CAQ       single      1.511    0.020
 SF2      CAQ    NBC       single      1.462    0.020
 SF2      HAQ1   CAQ       single      1.092    0.020
 SF2      HAQ2   CAQ       single      1.092    0.020
 SF2      NBC    CBB       single      1.337    0.020
 SF2      NBC    CAZ       single      1.337    0.020
 SF2      CAZ    CAY       double      1.490    0.020
 SF2      CAT    CAZ       single      1.490    0.020
 SF2      OAC    CAT       deloc       1.250    0.020
 SF2      OAB    CAT       deloc       1.250    0.020
 SF2      CBB    CAN       single      1.390    0.020
 SF2      CBB    CBA       double      1.490    0.020
 SF2      CAN    CAM       double      1.390    0.020
 SF2      HAN    CAN       single      1.083    0.020
 SF2      CAM    CAU       single      1.390    0.020
 SF2      HAM    CAM       single      1.083    0.020
 SF2      CAU    CLAD      single      1.795    0.020
 SF2      CAP    CAU       double      1.390    0.020
 SF2      CBA    CAP       single      1.390    0.020
 SF2      HAP    CAP       single      1.083    0.020
 SF2      CAY    CBA       single      1.490    0.020
 SF2      SAS    CAY       single      1.745    0.020
 SF2      CAX    SAS       single      1.695    0.020
 SF2      CAL    CAX       double      1.390    0.020
 SF2      CAX    CAK       single      1.390    0.020
 SF2      CAK    CAF       double      1.390    0.020
 SF2      HAK    CAK       single      1.083    0.020
 SF2      CAF    CAE       single      1.390    0.020
 SF2      HAF    CAF       single      1.083    0.020
 SF2      CAE    CAG       double      1.390    0.020
 SF2      HAE    CAE       single      1.083    0.020
 SF2      CAG    CAL       single      1.390    0.020
 SF2      HAG    CAG       single      1.083    0.020
 SF2      HAL    CAL       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
 SF2      CLAD   CAU    CAM     120.000    3.000
 SF2      CLAD   CAU    CAP     120.000    3.000
 SF2      CAM    CAU    CAP     120.000    3.000
 SF2      CAU    CAM    HAM     120.000    3.000
 SF2      CAU    CAM    CAN     120.000    3.000
 SF2      HAM    CAM    CAN     120.000    3.000
 SF2      CAM    CAN    HAN     120.000    3.000
 SF2      CAM    CAN    CBB     120.000    3.000
 SF2      HAN    CAN    CBB     120.000    3.000
 SF2      CAU    CAP    HAP     120.000    3.000
 SF2      CAU    CAP    CBA     120.000    3.000
 SF2      HAP    CAP    CBA     120.000    3.000
 SF2      CAP    CBA    CAY     126.000    3.000
 SF2      CAP    CBA    CBB     120.000    3.000
 SF2      CAY    CBA    CBB     108.000    3.000
 SF2      CBA    CAY    SAS     108.000    3.000
 SF2      CBA    CAY    CAZ     108.000    3.000
 SF2      SAS    CAY    CAZ     108.000    3.000
 SF2      CAY    SAS    CAX     100.015    3.000
 SF2      SAS    CAX    CAL     120.000    3.000
 SF2      SAS    CAX    CAK     120.000    3.000
 SF2      CAL    CAX    CAK     120.000    3.000
 SF2      CAX    CAL    HAL     120.000    3.000
 SF2      CAX    CAL    CAG     120.000    3.000
 SF2      HAL    CAL    CAG     120.000    3.000
 SF2      CAL    CAG    HAG     120.000    3.000
 SF2      CAL    CAG    CAE     120.000    3.000
 SF2      HAG    CAG    CAE     120.000    3.000
 SF2      CAG    CAE    HAE     120.000    3.000
 SF2      CAG    CAE    CAF     120.000    3.000
 SF2      HAE    CAE    CAF     120.000    3.000
 SF2      CAE    CAF    HAF     120.000    3.000
 SF2      CAE    CAF    CAK     120.000    3.000
 SF2      HAF    CAF    CAK     120.000    3.000
 SF2      CAF    CAK    HAK     120.000    3.000
 SF2      CAF    CAK    CAX     120.000    3.000
 SF2      HAK    CAK    CAX     120.000    3.000
 SF2      CAY    CAZ    CAT     117.000    3.000
 SF2      CAY    CAZ    NBC     108.000    3.000
 SF2      CAT    CAZ    NBC     126.000    3.000
 SF2      CAZ    CAT    OAC     120.000    3.000
 SF2      CAZ    CAT    OAB     120.000    3.000
 SF2      OAC    CAT    OAB     123.000    3.000
 SF2      CBA    CBB    NBC     108.000    3.000
 SF2      CBA    CBB    CAN     120.000    3.000
 SF2      NBC    CBB    CAN     132.000    3.000
 SF2      CBB    NBC    CAQ     126.000    3.000
 SF2      CBB    NBC    CAZ     108.000    3.000
 SF2      CAQ    NBC    CAZ     126.000    3.000
 SF2      NBC    CAQ    HAQ1    109.500    3.000
 SF2      NBC    CAQ    HAQ2    109.500    3.000
 SF2      NBC    CAQ    CAV     109.500    3.000
 SF2      HAQ1   CAQ    HAQ2    107.900    3.000
 SF2      HAQ1   CAQ    CAV     109.470    3.000
 SF2      HAQ2   CAQ    CAV     109.470    3.000
 SF2      CAQ    CAV    CAO     120.000    3.000
 SF2      CAQ    CAV    CAI     120.000    3.000
 SF2      CAO    CAV    CAI     120.000    3.000
 SF2      CAV    CAO    HAO     120.000    3.000
 SF2      CAV    CAO    CAW     120.000    3.000
 SF2      HAO    CAO    CAW     120.000    3.000
 SF2      CAV    CAI    HAI     120.000    3.000
 SF2      CAV    CAI    CAH     120.000    3.000
 SF2      HAI    CAI    CAH     120.000    3.000
 SF2      CAI    CAH    HAH     120.000    3.000
 SF2      CAI    CAH    CAJ     120.000    3.000
 SF2      HAH    CAH    CAJ     120.000    3.000
 SF2      CAH    CAJ    HAJ     120.000    3.000
 SF2      CAH    CAJ    CAW     120.000    3.000
 SF2      HAJ    CAJ    CAW     120.000    3.000
 SF2      CAJ    CAW    OAR     120.000    3.000
 SF2      CAJ    CAW    CAO     120.000    3.000
 SF2      OAR    CAW    CAO     120.000    3.000
 SF2      CAW    OAR    CAA     120.000    3.000
 SF2      OAR    CAA    HAA3    109.470    3.000
 SF2      OAR    CAA    HAA2    109.470    3.000
 SF2      OAR    CAA    HAA1    109.470    3.000
 SF2      HAA3   CAA    HAA2    109.470    3.000
 SF2      HAA3   CAA    HAA1    109.470    3.000
 SF2      HAA2   CAA    HAA1    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
 SF2      CONST_1  CLAD   CAU    CAM    CAN      180.000    0.000   0
 SF2      CONST_2  CAU    CAM    CAN    CBB        0.000    0.000   0
 SF2      CONST_3  CLAD   CAU    CAP    CBA      180.000    0.000   0
 SF2      CONST_4  CAU    CAP    CBA    CBB        0.000    0.000   0
 SF2      CONST_5  CAP    CBA    CAY    CAZ      180.000    0.000   0
 SF2      var_1    CBA    CAY    SAS    CAX      -89.823   20.000   1
 SF2      var_2    CAY    SAS    CAX    CAL     -179.987   20.000   1
 SF2      CONST_6  SAS    CAX    CAK    CAF      180.000    0.000   0
 SF2      CONST_7  SAS    CAX    CAL    CAG      180.000    0.000   0
 SF2      CONST_8  CAX    CAL    CAG    CAE        0.000    0.000   0
 SF2      CONST_9  CAL    CAG    CAE    CAF        0.000    0.000   0
 SF2      CONST_10 CAG    CAE    CAF    CAK        0.000    0.000   0
 SF2      CONST_11 CAE    CAF    CAK    CAX        0.000    0.000   0
 SF2      CONST_12 CBA    CAY    CAZ    CAT      180.000    0.000   0
 SF2      var_3    CAY    CAZ    CAT    OAB     -179.926   20.000   1
 SF2      CONST_13 CAP    CBA    CBB    NBC      180.000    0.000   0
 SF2      CONST_14 CBA    CBB    CAN    CAM        0.000    0.000   0
 SF2      CONST_15 CBA    CBB    NBC    CAQ      180.000    0.000   0
 SF2      CONST_16 CBB    NBC    CAZ    CAY        0.000    0.000   0
 SF2      var_4    CBB    NBC    CAQ    CAV       89.973   20.000   1
 SF2      var_5    NBC    CAQ    CAV    CAI      -89.976   20.000   2
 SF2      CONST_17 CAQ    CAV    CAO    CAW      180.000    0.000   0
 SF2      CONST_18 CAQ    CAV    CAI    CAH      180.000    0.000   0
 SF2      CONST_19 CAV    CAI    CAH    CAJ        0.000    0.000   0
 SF2      CONST_20 CAI    CAH    CAJ    CAW        0.000    0.000   0
 SF2      CONST_21 CAH    CAJ    CAW    OAR      180.000    0.000   0
 SF2      CONST_22 CAJ    CAW    CAO    CAV        0.000    0.000   0
 SF2      var_6    CAJ    CAW    OAR    CAA        0.005   20.000   1
 SF2      var_7    CAW    OAR    CAA    HAA1    -180.000   20.000   1
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
 SF2      plan-1    CAW       0.020
 SF2      plan-1    OAR       0.020
 SF2      plan-1    CAO       0.020
 SF2      plan-1    CAJ       0.020
 SF2      plan-1    CAH       0.020
 SF2      plan-1    CAI       0.020
 SF2      plan-1    CAV       0.020
 SF2      plan-1    HAO       0.020
 SF2      plan-1    HAJ       0.020
 SF2      plan-1    HAH       0.020
 SF2      plan-1    HAI       0.020
 SF2      plan-1    CAQ       0.020
 SF2      plan-2    NBC       0.020
 SF2      plan-2    CAQ       0.020
 SF2      plan-2    CAZ       0.020
 SF2      plan-2    CBB       0.020
 SF2      plan-2    CAY       0.020
 SF2      plan-2    CAT       0.020
 SF2      plan-2    CAN       0.020
 SF2      plan-2    CBA       0.020
 SF2      plan-2    CAM       0.020
 SF2      plan-2    CAU       0.020
 SF2      plan-2    CAP       0.020
 SF2      plan-2    HAN       0.020
 SF2      plan-2    HAM       0.020
 SF2      plan-2    CLAD      0.020
 SF2      plan-2    HAP       0.020
 SF2      plan-2    SAS       0.020
 SF2      plan-3    CAT       0.020
 SF2      plan-3    CAZ       0.020
 SF2      plan-3    OAB       0.020
 SF2      plan-3    OAC       0.020
 SF2      plan-4    CAX       0.020
 SF2      plan-4    SAS       0.020
 SF2      plan-4    CAK       0.020
 SF2      plan-4    CAL       0.020
 SF2      plan-4    CAF       0.020
 SF2      plan-4    CAE       0.020
 SF2      plan-4    CAG       0.020
 SF2      plan-4    HAK       0.020
 SF2      plan-4    HAF       0.020
 SF2      plan-4    HAE       0.020
 SF2      plan-4    HAG       0.020
 SF2      plan-4    HAL       0.020
# ------------------------------------------------------
