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
SF1      SF1 '1-BENZYL-5-CHLORO-3-(PHENYLTHIO)-1H-' non-polymer        42  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SF1
#
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
 SF1           CLAC   CL   CL        0.000      0.000    0.000    0.000
 SF1           CAT    C    CR6       0.000     -1.678    0.314    0.319
 SF1           CAN    C    CR16      0.000     -2.183    1.597    0.150
 SF1           HAN    H    H         0.000     -1.526    2.393   -0.179
 SF1           CAO    C    CR16      0.000     -3.510    1.866    0.398
 SF1           HAO    H    H         0.000     -3.894    2.870    0.263
 SF1           CAP    C    CR16      0.000     -2.491   -0.704    0.734
 SF1           HAP    H    H         0.000     -2.090   -1.701    0.863
 SF1           CAY    C    CR56      0.000     -3.842   -0.451    0.991
 SF1           CAW    C    CR5       0.000     -4.957   -1.293    1.432
 SF1           SAR    S    S2        0.000     -4.897   -3.016    1.797
 SF1           CAV    C    CR6       0.000     -5.261   -3.678    0.206
 SF1           CAM    C    CR16      0.000     -5.319   -5.055    0.021
 SF1           HAM    H    H         0.000     -5.135   -5.723    0.854
 SF1           CAI    C    CR16      0.000     -5.611   -5.570   -1.226
 SF1           HAI    H    H         0.000     -5.665   -6.643   -1.369
 SF1           CAE    C    CR16      0.000     -5.833   -4.720   -2.293
 SF1           HAE    H    H         0.000     -6.056   -5.127   -3.272
 SF1           CAH    C    CR16      0.000     -5.771   -3.350   -2.114
 SF1           HAH    H    H         0.000     -5.948   -2.686   -2.952
 SF1           CAL    C    CR16      0.000     -5.485   -2.827   -0.868
 SF1           HAL    H    H         0.000     -5.435   -1.754   -0.729
 SF1           CAX    C    CR5       0.000     -6.067   -0.473    1.505
 SF1           CAS    C    C         0.000     -7.368   -0.879    1.887
 SF1           OAA    O    OC       -0.500     -7.585   -2.071    2.198
 SF1           OAB    O    OC       -0.500     -8.300   -0.045    1.915
 SF1           CAZ    C    CR56      0.000     -4.359    0.846    0.822
 SF1           NBA    N    NR5       0.000     -5.698    0.815    1.138
 SF1           CAQ    C    CH2       0.000     -6.600    1.968    1.090
 SF1           HAQ1   H    H         0.000     -6.036    2.880    1.298
 SF1           HAQ2   H    H         0.000     -7.384    1.848    1.841
 SF1           CAU    C    CR6       0.000     -7.223    2.062   -0.279
 SF1           CAJ    C    CR16      0.000     -8.413    1.412   -0.543
 SF1           HAJ    H    H         0.000     -8.898    0.834    0.234
 SF1           CAK    C    CR16      0.000     -6.603    2.801   -1.270
 SF1           HAK    H    H         0.000     -5.671    3.312   -1.063
 SF1           CAG    C    CR16      0.000     -7.174    2.886   -2.526
 SF1           HAG    H    H         0.000     -6.689    3.463   -3.304
 SF1           CAD    C    CR16      0.000     -8.364    2.236   -2.790
 SF1           HAD    H    H         0.000     -8.811    2.303   -3.775
 SF1           CAF    C    CR16      0.000     -8.984    1.498   -1.799
 SF1           HAF    H    H         0.000     -9.917    0.989   -2.006
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
 SF1      CLAC   n/a    CAT    START
 SF1      CAT    CLAC   CAP    .
 SF1      CAN    CAT    CAO    .
 SF1      HAN    CAN    .      .
 SF1      CAO    CAN    HAO    .
 SF1      HAO    CAO    .      .
 SF1      CAP    CAT    CAY    .
 SF1      HAP    CAP    .      .
 SF1      CAY    CAP    CAZ    .
 SF1      CAW    CAY    CAX    .
 SF1      SAR    CAW    CAV    .
 SF1      CAV    SAR    CAM    .
 SF1      CAM    CAV    CAI    .
 SF1      HAM    CAM    .      .
 SF1      CAI    CAM    CAE    .
 SF1      HAI    CAI    .      .
 SF1      CAE    CAI    CAH    .
 SF1      HAE    CAE    .      .
 SF1      CAH    CAE    CAL    .
 SF1      HAH    CAH    .      .
 SF1      CAL    CAH    HAL    .
 SF1      HAL    CAL    .      .
 SF1      CAX    CAW    CAS    .
 SF1      CAS    CAX    OAB    .
 SF1      OAA    CAS    .      .
 SF1      OAB    CAS    .      .
 SF1      CAZ    CAY    NBA    .
 SF1      NBA    CAZ    CAQ    .
 SF1      CAQ    NBA    CAU    .
 SF1      HAQ1   CAQ    .      .
 SF1      HAQ2   CAQ    .      .
 SF1      CAU    CAQ    CAK    .
 SF1      CAJ    CAU    HAJ    .
 SF1      HAJ    CAJ    .      .
 SF1      CAK    CAU    CAG    .
 SF1      HAK    CAK    .      .
 SF1      CAG    CAK    CAD    .
 SF1      HAG    CAG    .      .
 SF1      CAD    CAG    CAF    .
 SF1      HAD    CAD    .      .
 SF1      CAF    CAD    HAF    .
 SF1      HAF    CAF    .      END
 SF1      CAJ    CAF    .    ADD
 SF1      NBA    CAX    .    ADD
 SF1      CAZ    CAO    .    ADD
 SF1      CAV    CAL    .    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
 SF1      CAJ    CAF       single      1.390    0.020
 SF1      CAJ    CAU       double      1.390    0.020
 SF1      HAJ    CAJ       single      1.083    0.020
 SF1      CAF    CAD       double      1.390    0.020
 SF1      HAF    CAF       single      1.083    0.020
 SF1      CAD    CAG       single      1.390    0.020
 SF1      HAD    CAD       single      1.083    0.020
 SF1      CAG    CAK       double      1.390    0.020
 SF1      HAG    CAG       single      1.083    0.020
 SF1      CAK    CAU       single      1.390    0.020
 SF1      HAK    CAK       single      1.083    0.020
 SF1      CAU    CAQ       single      1.511    0.020
 SF1      CAQ    NBA       single      1.462    0.020
 SF1      HAQ1   CAQ       single      1.092    0.020
 SF1      HAQ2   CAQ       single      1.092    0.020
 SF1      NBA    CAZ       single      1.337    0.020
 SF1      NBA    CAX       single      1.337    0.020
 SF1      CAS    CAX       single      1.490    0.020
 SF1      CAX    CAW       double      1.490    0.020
 SF1      OAA    CAS       deloc       1.250    0.020
 SF1      OAB    CAS       deloc       1.250    0.020
 SF1      CAZ    CAO       single      1.390    0.020
 SF1      CAZ    CAY       double      1.490    0.020
 SF1      CAO    CAN       double      1.390    0.020
 SF1      HAO    CAO       single      1.083    0.020
 SF1      CAN    CAT       single      1.390    0.020
 SF1      HAN    CAN       single      1.083    0.020
 SF1      CAT    CLAC      single      1.795    0.020
 SF1      CAP    CAT       double      1.390    0.020
 SF1      CAY    CAP       single      1.390    0.020
 SF1      HAP    CAP       single      1.083    0.020
 SF1      CAW    CAY       single      1.490    0.020
 SF1      SAR    CAW       single      1.745    0.020
 SF1      CAV    SAR       single      1.695    0.020
 SF1      CAM    CAV       double      1.390    0.020
 SF1      CAV    CAL       single      1.390    0.020
 SF1      CAL    CAH       double      1.390    0.020
 SF1      HAL    CAL       single      1.083    0.020
 SF1      CAH    CAE       single      1.390    0.020
 SF1      HAH    CAH       single      1.083    0.020
 SF1      CAE    CAI       double      1.390    0.020
 SF1      HAE    CAE       single      1.083    0.020
 SF1      CAI    CAM       single      1.390    0.020
 SF1      HAI    CAI       single      1.083    0.020
 SF1      HAM    CAM       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
 SF1      CLAC   CAT    CAN     120.000    3.000
 SF1      CLAC   CAT    CAP     120.000    3.000
 SF1      CAN    CAT    CAP     120.000    3.000
 SF1      CAT    CAN    HAN     120.000    3.000
 SF1      CAT    CAN    CAO     120.000    3.000
 SF1      HAN    CAN    CAO     120.000    3.000
 SF1      CAN    CAO    HAO     120.000    3.000
 SF1      CAN    CAO    CAZ     120.000    3.000
 SF1      HAO    CAO    CAZ     120.000    3.000
 SF1      CAT    CAP    HAP     120.000    3.000
 SF1      CAT    CAP    CAY     120.000    3.000
 SF1      HAP    CAP    CAY     120.000    3.000
 SF1      CAP    CAY    CAW     126.000    3.000
 SF1      CAP    CAY    CAZ     120.000    3.000
 SF1      CAW    CAY    CAZ     108.000    3.000
 SF1      CAY    CAW    SAR     108.000    3.000
 SF1      CAY    CAW    CAX     108.000    3.000
 SF1      SAR    CAW    CAX     108.000    3.000
 SF1      CAW    SAR    CAV      99.983    3.000
 SF1      SAR    CAV    CAM     120.000    3.000
 SF1      SAR    CAV    CAL     120.000    3.000
 SF1      CAM    CAV    CAL     120.000    3.000
 SF1      CAV    CAM    HAM     120.000    3.000
 SF1      CAV    CAM    CAI     120.000    3.000
 SF1      HAM    CAM    CAI     120.000    3.000
 SF1      CAM    CAI    HAI     120.000    3.000
 SF1      CAM    CAI    CAE     120.000    3.000
 SF1      HAI    CAI    CAE     120.000    3.000
 SF1      CAI    CAE    HAE     120.000    3.000
 SF1      CAI    CAE    CAH     120.000    3.000
 SF1      HAE    CAE    CAH     120.000    3.000
 SF1      CAE    CAH    HAH     120.000    3.000
 SF1      CAE    CAH    CAL     120.000    3.000
 SF1      HAH    CAH    CAL     120.000    3.000
 SF1      CAH    CAL    HAL     120.000    3.000
 SF1      CAH    CAL    CAV     120.000    3.000
 SF1      HAL    CAL    CAV     120.000    3.000
 SF1      CAW    CAX    CAS     117.000    3.000
 SF1      CAW    CAX    NBA     108.000    3.000
 SF1      CAS    CAX    NBA     126.000    3.000
 SF1      CAX    CAS    OAA     120.000    3.000
 SF1      CAX    CAS    OAB     120.000    3.000
 SF1      OAA    CAS    OAB     123.000    3.000
 SF1      CAY    CAZ    NBA     108.000    3.000
 SF1      CAY    CAZ    CAO     120.000    3.000
 SF1      NBA    CAZ    CAO     132.000    3.000
 SF1      CAZ    NBA    CAQ     126.000    3.000
 SF1      CAZ    NBA    CAX     108.000    3.000
 SF1      CAQ    NBA    CAX     126.000    3.000
 SF1      NBA    CAQ    HAQ1    109.500    3.000
 SF1      NBA    CAQ    HAQ2    109.500    3.000
 SF1      NBA    CAQ    CAU     109.500    3.000
 SF1      HAQ1   CAQ    HAQ2    107.900    3.000
 SF1      HAQ1   CAQ    CAU     109.470    3.000
 SF1      HAQ2   CAQ    CAU     109.470    3.000
 SF1      CAQ    CAU    CAJ     120.000    3.000
 SF1      CAQ    CAU    CAK     120.000    3.000
 SF1      CAJ    CAU    CAK     120.000    3.000
 SF1      CAU    CAJ    HAJ     120.000    3.000
 SF1      CAU    CAJ    CAF     120.000    3.000
 SF1      HAJ    CAJ    CAF     120.000    3.000
 SF1      CAU    CAK    HAK     120.000    3.000
 SF1      CAU    CAK    CAG     120.000    3.000
 SF1      HAK    CAK    CAG     120.000    3.000
 SF1      CAK    CAG    HAG     120.000    3.000
 SF1      CAK    CAG    CAD     120.000    3.000
 SF1      HAG    CAG    CAD     120.000    3.000
 SF1      CAG    CAD    HAD     120.000    3.000
 SF1      CAG    CAD    CAF     120.000    3.000
 SF1      HAD    CAD    CAF     120.000    3.000
 SF1      CAD    CAF    HAF     120.000    3.000
 SF1      CAD    CAF    CAJ     120.000    3.000
 SF1      HAF    CAF    CAJ     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
 SF1      CONST_1  CLAC   CAT    CAN    CAO      180.000    0.000   0
 SF1      CONST_2  CAT    CAN    CAO    CAZ        0.000    0.000   0
 SF1      CONST_3  CLAC   CAT    CAP    CAY      180.000    0.000   0
 SF1      CONST_4  CAT    CAP    CAY    CAZ        0.000    0.000   0
 SF1      CONST_5  CAP    CAY    CAW    CAX      180.000    0.000   0
 SF1      var_1    CAY    CAW    SAR    CAV      -89.827   20.000   1
 SF1      var_2    CAW    SAR    CAV    CAM      179.987   20.000   1
 SF1      CONST_6  SAR    CAV    CAL    CAH      180.000    0.000   0
 SF1      CONST_7  SAR    CAV    CAM    CAI      180.000    0.000   0
 SF1      CONST_8  CAV    CAM    CAI    CAE        0.000    0.000   0
 SF1      CONST_9  CAM    CAI    CAE    CAH        0.000    0.000   0
 SF1      CONST_10 CAI    CAE    CAH    CAL        0.000    0.000   0
 SF1      CONST_11 CAE    CAH    CAL    CAV        0.000    0.000   0
 SF1      CONST_12 CAY    CAW    CAX    CAS      180.000    0.000   0
 SF1      var_3    CAW    CAX    CAS    OAB     -179.915   20.000   1
 SF1      CONST_13 CAP    CAY    CAZ    NBA      180.000    0.000   0
 SF1      CONST_14 CAY    CAZ    CAO    CAN        0.000    0.000   0
 SF1      CONST_15 CAY    CAZ    NBA    CAQ      180.000    0.000   0
 SF1      CONST_16 CAZ    NBA    CAX    CAW        0.000    0.000   0
 SF1      var_4    CAZ    NBA    CAQ    CAU       90.020   20.000   1
 SF1      var_5    NBA    CAQ    CAU    CAK      -90.091   20.000   2
 SF1      CONST_17 CAQ    CAU    CAJ    CAF      180.000    0.000   0
 SF1      CONST_18 CAU    CAJ    CAF    CAD        0.000    0.000   0
 SF1      CONST_19 CAQ    CAU    CAK    CAG      180.000    0.000   0
 SF1      CONST_20 CAU    CAK    CAG    CAD        0.000    0.000   0
 SF1      CONST_21 CAK    CAG    CAD    CAF        0.000    0.000   0
 SF1      CONST_22 CAG    CAD    CAF    CAJ        0.000    0.000   0
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
 SF1      plan-1    CAJ       0.020
 SF1      plan-1    CAF       0.020
 SF1      plan-1    CAU       0.020
 SF1      plan-1    HAJ       0.020
 SF1      plan-1    CAD       0.020
 SF1      plan-1    CAG       0.020
 SF1      plan-1    CAK       0.020
 SF1      plan-1    HAF       0.020
 SF1      plan-1    HAD       0.020
 SF1      plan-1    HAG       0.020
 SF1      plan-1    HAK       0.020
 SF1      plan-1    CAQ       0.020
 SF1      plan-2    NBA       0.020
 SF1      plan-2    CAQ       0.020
 SF1      plan-2    CAX       0.020
 SF1      plan-2    CAZ       0.020
 SF1      plan-2    CAW       0.020
 SF1      plan-2    CAS       0.020
 SF1      plan-2    CAO       0.020
 SF1      plan-2    CAY       0.020
 SF1      plan-2    CAN       0.020
 SF1      plan-2    CAT       0.020
 SF1      plan-2    CAP       0.020
 SF1      plan-2    HAO       0.020
 SF1      plan-2    HAN       0.020
 SF1      plan-2    CLAC      0.020
 SF1      plan-2    HAP       0.020
 SF1      plan-2    SAR       0.020
 SF1      plan-3    CAS       0.020
 SF1      plan-3    CAX       0.020
 SF1      plan-3    OAB       0.020
 SF1      plan-3    OAA       0.020
 SF1      plan-4    CAV       0.020
 SF1      plan-4    SAR       0.020
 SF1      plan-4    CAL       0.020
 SF1      plan-4    CAM       0.020
 SF1      plan-4    CAH       0.020
 SF1      plan-4    CAE       0.020
 SF1      plan-4    CAI       0.020
 SF1      plan-4    HAL       0.020
 SF1      plan-4    HAH       0.020
 SF1      plan-4    HAE       0.020
 SF1      plan-4    HAI       0.020
 SF1      plan-4    HAM       0.020
# ------------------------------------------------------
