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
B1T      B1T '2,2'-sulfanediylbis(4,6-dichlorophen' non-polymer        25  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B1T
#
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
 B1T           CLAF   CL   CL        0.000      0.000    0.000    0.000
 B1T           CAO    C    CR6       0.000     -1.718   -0.178    0.172
 B1T           CAH    C    CR16      0.000     -2.243   -1.342    0.705
 B1T           HAH    H    H         0.000     -1.581   -2.141    1.015
 B1T           CAM    C    CR6       0.000     -3.612   -1.488    0.844
 B1T           CLAD   CL   CL        0.000     -4.263   -2.951    1.513
 B1T           CAJ    C    CR16      0.000     -4.462   -0.471    0.450
 B1T           HAJ    H    H         0.000     -5.533   -0.588    0.560
 B1T           CAQ    C    CR6       0.000     -2.563    0.843   -0.231
 B1T           OAB    O    OH1       0.000     -2.050    1.985   -0.761
 B1T           HOAB   H    H         0.000     -1.879    2.620   -0.053
 B1T           CAS    C    CR6       0.000     -3.942    0.699   -0.086
 B1T           SAK    S    S2        0.000     -5.024    1.997   -0.588
 B1T           CAR    C    CR6       0.000     -6.621    1.286   -0.377
 B1T           CAP    C    CR6       0.000     -7.103    0.363   -1.303
 B1T           OAA    O    OH1       0.000     -6.341    0.010   -2.373
 B1T           HOAA   H    H         0.000     -6.531    0.602   -3.113
 B1T           CAI    C    CR16      0.000     -7.405    1.646    0.711
 B1T           HAI    H    H         0.000     -7.037    2.369    1.428
 B1T           CAL    C    CR6       0.000     -8.657    1.082    0.877
 B1T           CLAC   CL   CL        0.000     -9.633    1.530    2.241
 B1T           CAG    C    CR16      0.000     -9.133    0.162   -0.040
 B1T           HAG    H    H         0.000    -10.113   -0.278    0.095
 B1T           CAN    C    CR6       0.000     -8.358   -0.197   -1.130
 B1T           CLAE   CL   CL        0.000     -8.960   -1.353   -2.278
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
 B1T      CLAF   n/a    CAO    START
 B1T      CAO    CLAF   CAQ    .
 B1T      CAH    CAO    CAM    .
 B1T      HAH    CAH    .      .
 B1T      CAM    CAH    CAJ    .
 B1T      CLAD   CAM    .      .
 B1T      CAJ    CAM    HAJ    .
 B1T      HAJ    CAJ    .      .
 B1T      CAQ    CAO    CAS    .
 B1T      OAB    CAQ    HOAB   .
 B1T      HOAB   OAB    .      .
 B1T      CAS    CAQ    SAK    .
 B1T      SAK    CAS    CAR    .
 B1T      CAR    SAK    CAI    .
 B1T      CAP    CAR    OAA    .
 B1T      OAA    CAP    HOAA   .
 B1T      HOAA   OAA    .      .
 B1T      CAI    CAR    CAL    .
 B1T      HAI    CAI    .      .
 B1T      CAL    CAI    CAG    .
 B1T      CLAC   CAL    .      .
 B1T      CAG    CAL    CAN    .
 B1T      HAG    CAG    .      .
 B1T      CAN    CAG    CLAE   .
 B1T      CLAE   CAN    .      END
 B1T      CAP    CAN    .    ADD
 B1T      CAS    CAJ    .    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
 B1T      OAA    CAP       single      1.362    0.020
 B1T      HOAA   OAA       single      0.967    0.020
 B1T      CAP    CAR       double      1.487    0.020
 B1T      CAP    CAN       single      1.487    0.020
 B1T      CAN    CAG       double      1.390    0.020
 B1T      CLAE   CAN       single      1.795    0.020
 B1T      CAG    CAL       single      1.390    0.020
 B1T      HAG    CAG       single      1.083    0.020
 B1T      CAL    CAI       double      1.390    0.020
 B1T      CLAC   CAL       single      1.795    0.020
 B1T      CAI    CAR       single      1.390    0.020
 B1T      HAI    CAI       single      1.083    0.020
 B1T      CAR    SAK       single      1.695    0.020
 B1T      SAK    CAS       single      1.695    0.020
 B1T      CAS    CAJ       double      1.390    0.020
 B1T      CAS    CAQ       single      1.487    0.020
 B1T      CAJ    CAM       single      1.390    0.020
 B1T      HAJ    CAJ       single      1.083    0.020
 B1T      CLAD   CAM       single      1.795    0.020
 B1T      CAM    CAH       double      1.390    0.020
 B1T      CAH    CAO       single      1.390    0.020
 B1T      HAH    CAH       single      1.083    0.020
 B1T      CAQ    CAO       double      1.487    0.020
 B1T      CAO    CLAF      single      1.795    0.020
 B1T      OAB    CAQ       single      1.362    0.020
 B1T      HOAB   OAB       single      0.967    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
 B1T      CLAF   CAO    CAH     120.000    3.000
 B1T      CLAF   CAO    CAQ     120.000    3.000
 B1T      CAH    CAO    CAQ     120.000    3.000
 B1T      CAO    CAH    HAH     120.000    3.000
 B1T      CAO    CAH    CAM     120.000    3.000
 B1T      HAH    CAH    CAM     120.000    3.000
 B1T      CAH    CAM    CLAD    120.000    3.000
 B1T      CAH    CAM    CAJ     120.000    3.000
 B1T      CLAD   CAM    CAJ     120.000    3.000
 B1T      CAM    CAJ    HAJ     120.000    3.000
 B1T      CAM    CAJ    CAS     120.000    3.000
 B1T      HAJ    CAJ    CAS     120.000    3.000
 B1T      CAO    CAQ    OAB     120.000    3.000
 B1T      CAO    CAQ    CAS     120.000    3.000
 B1T      OAB    CAQ    CAS     120.000    3.000
 B1T      CAQ    OAB    HOAB    109.470    3.000
 B1T      CAQ    CAS    SAK     120.000    3.000
 B1T      CAQ    CAS    CAJ     120.000    3.000
 B1T      SAK    CAS    CAJ     120.000    3.000
 B1T      CAS    SAK    CAR     103.015    3.000
 B1T      SAK    CAR    CAP     120.000    3.000
 B1T      SAK    CAR    CAI     120.000    3.000
 B1T      CAP    CAR    CAI     120.000    3.000
 B1T      CAR    CAP    OAA     120.000    3.000
 B1T      CAR    CAP    CAN     120.000    3.000
 B1T      OAA    CAP    CAN     120.000    3.000
 B1T      CAP    OAA    HOAA    109.470    3.000
 B1T      CAR    CAI    HAI     120.000    3.000
 B1T      CAR    CAI    CAL     120.000    3.000
 B1T      HAI    CAI    CAL     120.000    3.000
 B1T      CAI    CAL    CLAC    120.000    3.000
 B1T      CAI    CAL    CAG     120.000    3.000
 B1T      CLAC   CAL    CAG     120.000    3.000
 B1T      CAL    CAG    HAG     120.000    3.000
 B1T      CAL    CAG    CAN     120.000    3.000
 B1T      HAG    CAG    CAN     120.000    3.000
 B1T      CAG    CAN    CLAE    120.000    3.000
 B1T      CAG    CAN    CAP     120.000    3.000
 B1T      CLAE   CAN    CAP     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
 B1T      CONST_1  CLAF   CAO    CAH    CAM      180.000    0.000   0
 B1T      CONST_2  CAO    CAH    CAM    CAJ        0.000    0.000   0
 B1T      CONST_3  CAH    CAM    CAJ    CAS        0.000    0.000   0
 B1T      CONST_4  CLAF   CAO    CAQ    CAS      180.000    0.000   0
 B1T      var_1    CAO    CAQ    OAB    HOAB     -89.760   20.000   1
 B1T      CONST_5  CAO    CAQ    CAS    SAK      180.000    0.000   0
 B1T      CONST_6  CAQ    CAS    CAJ    CAM        0.000    0.000   0
 B1T      var_2    CAQ    CAS    SAK    CAR      174.052   20.000   1
 B1T      var_3    CAS    SAK    CAR    CAI      103.826   20.000   1
 B1T      CONST_7  SAK    CAR    CAP    OAA        0.000    0.000   0
 B1T      CONST_8  CAR    CAP    CAN    CAG        0.000    0.000   0
 B1T      var_4    CAR    CAP    OAA    HOAA     -90.277   20.000   1
 B1T      CONST_9  SAK    CAR    CAI    CAL      180.000    0.000   0
 B1T      CONST_10 CAR    CAI    CAL    CAG        0.000    0.000   0
 B1T      CONST_11 CAI    CAL    CAG    CAN        0.000    0.000   0
 B1T      CONST_12 CAL    CAG    CAN    CLAE     180.000    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
 B1T      plan-1    CAP       0.020
 B1T      plan-1    OAA       0.020
 B1T      plan-1    CAN       0.020
 B1T      plan-1    CAR       0.020
 B1T      plan-1    CAG       0.020
 B1T      plan-1    CAL       0.020
 B1T      plan-1    CAI       0.020
 B1T      plan-1    CLAE      0.020
 B1T      plan-1    HAG       0.020
 B1T      plan-1    CLAC      0.020
 B1T      plan-1    HAI       0.020
 B1T      plan-1    SAK       0.020
 B1T      plan-2    CAS       0.020
 B1T      plan-2    SAK       0.020
 B1T      plan-2    CAJ       0.020
 B1T      plan-2    CAQ       0.020
 B1T      plan-2    CAM       0.020
 B1T      plan-2    CAH       0.020
 B1T      plan-2    CAO       0.020
 B1T      plan-2    HAJ       0.020
 B1T      plan-2    CLAD      0.020
 B1T      plan-2    HAH       0.020
 B1T      plan-2    CLAF      0.020
 B1T      plan-2    OAB       0.020
# ------------------------------------------------------
