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
ZYT      ZYT '2-(methylsulfanyl)-5-(thiophen-2-ylm' non-polymer        24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYT
#
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
 ZYT           OAB    O    OH1       0.000      0.000    0.000    0.000
 ZYT           HAB    H    H         0.000      0.685    0.209   -0.621
 ZYT           CAM    C    CR5       0.000     -0.870   -0.997   -0.320
 ZYT           NAH    N    NRD5      0.000     -0.717   -2.300   -0.026
 ZYT           CAL    C    CR5       0.000     -1.746   -2.974   -0.486
 ZYT           SAI    S    S2        0.000     -1.986   -4.713   -0.338
 ZYT           CAA    C    CH3       0.000     -0.479   -5.163    0.558
 ZYT           HAA3   H    H         0.000      0.377   -4.896   -0.013
 ZYT           HAA2   H    H         0.000     -0.444   -4.655    1.490
 ZYT           HAA1   H    H         0.000     -0.461   -6.211    0.735
 ZYT           CAN    C    CR5       0.000     -2.033   -0.846   -0.984
 ZYT           NAG    N    NR15      0.000     -2.598   -2.104   -1.091
 ZYT           HAG    H    H         0.000     -3.503   -2.340   -1.547
 ZYT           CAC    C    CH2       0.000     -2.609    0.444   -1.506
 ZYT           HAC1   H    H         0.000     -3.347    0.225   -2.281
 ZYT           HAC2   H    H         0.000     -1.809    1.054   -1.929
 ZYT           CAK    C    CR5       0.000     -3.270    1.192   -0.377
 ZYT           SAJ    S    S2        0.000     -4.958    1.033    0.095
 ZYT           CAE    C    CR15      0.000     -4.740    2.210    1.383
 ZYT           HAE    H    H         0.000     -5.513    2.533    2.069
 ZYT           CAD    C    CR15      0.000     -3.479    2.642    1.385
 ZYT           HAD    H    H         0.000     -3.116    3.377    2.093
 ZYT           CAF    C    CR15      0.000     -2.667    2.081    0.414
 ZYT           HAF    H    H         0.000     -1.622    2.344    0.305
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
 ZYT      OAB    n/a    CAM    START
 ZYT      HAB    OAB    .      .
 ZYT      CAM    OAB    CAN    .
 ZYT      NAH    CAM    CAL    .
 ZYT      CAL    NAH    SAI    .
 ZYT      SAI    CAL    CAA    .
 ZYT      CAA    SAI    HAA1   .
 ZYT      HAA3   CAA    .      .
 ZYT      HAA2   CAA    .      .
 ZYT      HAA1   CAA    .      .
 ZYT      CAN    CAM    CAC    .
 ZYT      NAG    CAN    HAG    .
 ZYT      HAG    NAG    .      .
 ZYT      CAC    CAN    CAK    .
 ZYT      HAC1   CAC    .      .
 ZYT      HAC2   CAC    .      .
 ZYT      CAK    CAC    SAJ    .
 ZYT      SAJ    CAK    CAE    .
 ZYT      CAE    SAJ    CAD    .
 ZYT      HAE    CAE    .      .
 ZYT      CAD    CAE    CAF    .
 ZYT      HAD    CAD    .      .
 ZYT      CAF    CAD    HAF    .
 ZYT      HAF    CAF    .      END
 ZYT      CAL    NAG    .    ADD
 ZYT      CAK    CAF    .    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
 ZYT      CAA    SAI       single      1.762    0.020
 ZYT      SAI    CAL       single      1.745    0.020
 ZYT      CAL    NAG       single      1.340    0.020
 ZYT      CAL    NAH       double      1.350    0.020
 ZYT      NAG    CAN       single      1.340    0.020
 ZYT      NAH    CAM       single      1.350    0.020
 ZYT      CAM    OAB       single      1.480    0.020
 ZYT      CAN    CAM       double      1.490    0.020
 ZYT      CAC    CAN       single      1.510    0.020
 ZYT      CAK    CAC       single      1.510    0.020
 ZYT      CAK    CAF       double      1.387    0.020
 ZYT      SAJ    CAK       single      1.745    0.020
 ZYT      CAF    CAD       single      1.380    0.020
 ZYT      CAD    CAE       double      1.380    0.020
 ZYT      CAE    SAJ       single      1.745    0.020
 ZYT      HAA1   CAA       single      1.059    0.020
 ZYT      HAA2   CAA       single      1.059    0.020
 ZYT      HAA3   CAA       single      1.059    0.020
 ZYT      HAG    NAG       single      1.040    0.020
 ZYT      HAB    OAB       single      0.967    0.020
 ZYT      HAC1   CAC       single      1.092    0.020
 ZYT      HAC2   CAC       single      1.092    0.020
 ZYT      HAF    CAF       single      1.083    0.020
 ZYT      HAD    CAD       single      1.083    0.020
 ZYT      HAE    CAE       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
 ZYT      HAB    OAB    CAM     120.000    3.000
 ZYT      OAB    CAM    NAH     108.000    3.000
 ZYT      OAB    CAM    CAN     108.000    3.000
 ZYT      NAH    CAM    CAN     108.000    3.000
 ZYT      CAM    NAH    CAL     108.000    3.000
 ZYT      NAH    CAL    SAI     108.000    3.000
 ZYT      NAH    CAL    NAG     108.000    3.000
 ZYT      SAI    CAL    NAG     108.000    3.000
 ZYT      CAL    SAI    CAA      99.993    3.000
 ZYT      SAI    CAA    HAA3    109.500    3.000
 ZYT      SAI    CAA    HAA2    109.500    3.000
 ZYT      SAI    CAA    HAA1    109.500    3.000
 ZYT      HAA3   CAA    HAA2    109.470    3.000
 ZYT      HAA3   CAA    HAA1    109.470    3.000
 ZYT      HAA2   CAA    HAA1    109.470    3.000
 ZYT      CAM    CAN    NAG     108.000    3.000
 ZYT      CAM    CAN    CAC     126.000    3.000
 ZYT      NAG    CAN    CAC     126.000    3.000
 ZYT      CAN    NAG    HAG     126.000    3.000
 ZYT      CAN    NAG    CAL     108.000    3.000
 ZYT      HAG    NAG    CAL     126.000    3.000
 ZYT      CAN    CAC    HAC1    109.470    3.000
 ZYT      CAN    CAC    HAC2    109.470    3.000
 ZYT      CAN    CAC    CAK     109.500    3.000
 ZYT      HAC1   CAC    HAC2    107.900    3.000
 ZYT      HAC1   CAC    CAK     109.470    3.000
 ZYT      HAC2   CAC    CAK     109.470    3.000
 ZYT      CAC    CAK    SAJ     108.000    3.000
 ZYT      CAC    CAK    CAF     126.000    3.000
 ZYT      SAJ    CAK    CAF     108.000    3.000
 ZYT      CAK    SAJ    CAE      90.987    3.000
 ZYT      SAJ    CAE    HAE     108.000    3.000
 ZYT      SAJ    CAE    CAD     108.000    3.000
 ZYT      HAE    CAE    CAD     126.000    3.000
 ZYT      CAE    CAD    HAD     126.000    3.000
 ZYT      CAE    CAD    CAF     108.000    3.000
 ZYT      HAD    CAD    CAF     126.000    3.000
 ZYT      CAD    CAF    HAF     126.000    3.000
 ZYT      CAD    CAF    CAK     108.000    3.000
 ZYT      HAF    CAF    CAK     126.000    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
 ZYT      var_1    HAB    OAB    CAM    CAN      -90.129   20.000   1
 ZYT      CONST_1  OAB    CAM    NAH    CAL      180.000    0.000   0
 ZYT      CONST_2  CAM    NAH    CAL    SAI      180.000    0.000   0
 ZYT      CONST_3  NAH    CAL    NAG    CAN        0.000    0.000   0
 ZYT      var_2    NAH    CAL    SAI    CAA       -0.313   20.000   1
 ZYT      var_3    CAL    SAI    CAA    HAA1    -179.987   20.000   1
 ZYT      CONST_4  OAB    CAM    CAN    CAC        0.000    0.000   0
 ZYT      CONST_5  CAM    CAN    NAG    CAL        0.000    0.000   0
 ZYT      var_4    CAM    CAN    CAC    CAK      -79.786   20.000   2
 ZYT      var_5    CAN    CAC    CAK    SAJ      -90.317   20.000   2
 ZYT      CONST_6  CAC    CAK    CAF    CAD      180.000    0.000   0
 ZYT      CONST_7  CAC    CAK    SAJ    CAE      180.000    0.000   0
 ZYT      CONST_8  CAK    SAJ    CAE    CAD        0.000    0.000   0
 ZYT      CONST_9  SAJ    CAE    CAD    CAF        0.000    0.000   0
 ZYT      CONST_10 CAE    CAD    CAF    CAK        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
 ZYT      plan-1    CAL       0.020
 ZYT      plan-1    SAI       0.020
 ZYT      plan-1    NAG       0.020
 ZYT      plan-1    NAH       0.020
 ZYT      plan-1    CAM       0.020
 ZYT      plan-1    CAN       0.020
 ZYT      plan-1    HAG       0.020
 ZYT      plan-1    OAB       0.020
 ZYT      plan-1    CAC       0.020
 ZYT      plan-2    CAK       0.020
 ZYT      plan-2    CAC       0.020
 ZYT      plan-2    CAF       0.020
 ZYT      plan-2    SAJ       0.020
 ZYT      plan-2    CAD       0.020
 ZYT      plan-2    CAE       0.020
 ZYT      plan-2    HAF       0.020
 ZYT      plan-2    HAD       0.020
 ZYT      plan-2    HAE       0.020
# ------------------------------------------------------
