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
ZYR      ZYR '5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3' non-polymer        24  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYR
#
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
 ZYR           OAA    O    O         0.000      0.000    0.000    0.000
 ZYR           CAL    C    CR6       0.000     -1.117    0.486    0.064
 ZYR           NAH    N    NR16      0.000     -1.280    1.811    0.249
 ZYR           HAH    H    H         0.000     -0.447    2.427    0.343
 ZYR           CAB    C    CR16      0.000     -2.525    2.347    0.314
 ZYR           HAB    H    H         0.000     -2.632    3.415    0.454
 ZYR           NAG    N    NRD6      0.000     -3.594    1.613    0.213
 ZYR           CAM    C    CR56      0.000     -3.521    0.276    0.030
 ZYR           CAN    C    CR56      0.000     -2.279   -0.338   -0.050
 ZYR           SAI    S    S2        0.000     -4.788   -0.930   -0.137
 ZYR           CAJ    C    CR5       0.000     -3.625   -2.234   -0.312
 ZYR           CAK    C    CR5       0.000     -2.372   -1.778   -0.246
 ZYR           CAE    C    CH2       0.000     -3.996   -3.693   -0.509
 ZYR           HAE1   H    H         0.000     -4.808   -3.773   -1.236
 ZYR           HAE2   H    H         0.000     -4.317   -4.124    0.441
 ZYR           CAC    C    CH2       0.000     -2.770   -4.449   -1.026
 ZYR           HAC1   H    H         0.000     -2.553   -4.141   -2.051
 ZYR           HAC2   H    H         0.000     -2.964   -5.524   -1.004
 ZYR           CAD    C    CH2       0.000     -1.571   -4.126   -0.128
 ZYR           HAD1   H    H         0.000     -0.741   -4.793   -0.370
 ZYR           HAD2   H    H         0.000     -1.851   -4.258    0.919
 ZYR           CAF    C    CH2       0.000     -1.147   -2.675   -0.365
 ZYR           HAF2   H    H         0.000     -0.717   -2.575   -1.364
 ZYR           HAF1   H    H         0.000     -0.405   -2.382    0.381
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
 ZYR      OAA    n/a    CAL    START
 ZYR      CAL    OAA    NAH    .
 ZYR      NAH    CAL    CAB    .
 ZYR      HAH    NAH    .      .
 ZYR      CAB    NAH    NAG    .
 ZYR      HAB    CAB    .      .
 ZYR      NAG    CAB    CAM    .
 ZYR      CAM    NAG    SAI    .
 ZYR      CAN    CAM    .      .
 ZYR      SAI    CAM    CAJ    .
 ZYR      CAJ    SAI    CAE    .
 ZYR      CAK    CAJ    .      .
 ZYR      CAE    CAJ    CAC    .
 ZYR      HAE1   CAE    .      .
 ZYR      HAE2   CAE    .      .
 ZYR      CAC    CAE    CAD    .
 ZYR      HAC1   CAC    .      .
 ZYR      HAC2   CAC    .      .
 ZYR      CAD    CAC    CAF    .
 ZYR      HAD1   CAD    .      .
 ZYR      HAD2   CAD    .      .
 ZYR      CAF    CAD    HAF1   .
 ZYR      HAF2   CAF    .      .
 ZYR      HAF1   CAF    .      END
 ZYR      CAL    CAN    .    ADD
 ZYR      CAN    CAK    .    ADD
 ZYR      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
 ZYR      CAL    OAA       double      1.250    0.020
 ZYR      CAL    CAN       single      1.490    0.020
 ZYR      NAH    CAL       single      1.337    0.020
 ZYR      CAN    CAK       single      1.490    0.020
 ZYR      CAN    CAM       double      1.490    0.020
 ZYR      CAK    CAF       single      1.510    0.020
 ZYR      CAK    CAJ       double      1.490    0.020
 ZYR      CAF    CAD       single      1.524    0.020
 ZYR      CAD    CAC       single      1.524    0.020
 ZYR      CAC    CAE       single      1.524    0.020
 ZYR      CAE    CAJ       single      1.510    0.020
 ZYR      CAJ    SAI       single      1.745    0.020
 ZYR      SAI    CAM       single      1.695    0.020
 ZYR      CAM    NAG       single      1.355    0.020
 ZYR      NAG    CAB       double      1.337    0.020
 ZYR      CAB    NAH       single      1.337    0.020
 ZYR      HAH    NAH       single      1.040    0.020
 ZYR      HAF1   CAF       single      1.092    0.020
 ZYR      HAF2   CAF       single      1.092    0.020
 ZYR      HAD1   CAD       single      1.092    0.020
 ZYR      HAD2   CAD       single      1.092    0.020
 ZYR      HAC1   CAC       single      1.092    0.020
 ZYR      HAC2   CAC       single      1.092    0.020
 ZYR      HAE1   CAE       single      1.092    0.020
 ZYR      HAE2   CAE       single      1.092    0.020
 ZYR      HAB    CAB       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
 ZYR      OAA    CAL    NAH     120.000    3.000
 ZYR      OAA    CAL    CAN     120.000    3.000
 ZYR      NAH    CAL    CAN     120.000    3.000
 ZYR      CAL    NAH    HAH     120.000    3.000
 ZYR      CAL    NAH    CAB     120.000    3.000
 ZYR      HAH    NAH    CAB     120.000    3.000
 ZYR      NAH    CAB    HAB     120.000    3.000
 ZYR      NAH    CAB    NAG     120.000    3.000
 ZYR      HAB    CAB    NAG     120.000    3.000
 ZYR      CAB    NAG    CAM     120.000    3.000
 ZYR      NAG    CAM    CAN     120.000    3.000
 ZYR      NAG    CAM    SAI     120.000    3.000
 ZYR      CAN    CAM    SAI     120.000    3.000
 ZYR      CAM    CAN    CAL     120.000    3.000
 ZYR      CAM    CAN    CAK     108.000    3.000
 ZYR      CAL    CAN    CAK     132.000    3.000
 ZYR      CAM    SAI    CAJ      92.402    3.000
 ZYR      SAI    CAJ    CAK     108.000    3.000
 ZYR      SAI    CAJ    CAE     108.000    3.000
 ZYR      CAK    CAJ    CAE     126.000    3.000
 ZYR      CAJ    CAK    CAN     108.000    3.000
 ZYR      CAJ    CAK    CAF     126.000    3.000
 ZYR      CAN    CAK    CAF     126.000    3.000
 ZYR      CAJ    CAE    HAE1    109.470    3.000
 ZYR      CAJ    CAE    HAE2    109.470    3.000
 ZYR      CAJ    CAE    CAC     109.470    3.000
 ZYR      HAE1   CAE    HAE2    107.900    3.000
 ZYR      HAE1   CAE    CAC     109.470    3.000
 ZYR      HAE2   CAE    CAC     109.470    3.000
 ZYR      CAE    CAC    HAC1    109.470    3.000
 ZYR      CAE    CAC    HAC2    109.470    3.000
 ZYR      CAE    CAC    CAD     111.000    3.000
 ZYR      HAC1   CAC    HAC2    107.900    3.000
 ZYR      HAC1   CAC    CAD     109.470    3.000
 ZYR      HAC2   CAC    CAD     109.470    3.000
 ZYR      CAC    CAD    HAD1    109.470    3.000
 ZYR      CAC    CAD    HAD2    109.470    3.000
 ZYR      CAC    CAD    CAF     111.000    3.000
 ZYR      HAD1   CAD    HAD2    107.900    3.000
 ZYR      HAD1   CAD    CAF     109.470    3.000
 ZYR      HAD2   CAD    CAF     109.470    3.000
 ZYR      CAD    CAF    HAF2    109.470    3.000
 ZYR      CAD    CAF    HAF1    109.470    3.000
 ZYR      CAD    CAF    CAK     109.470    3.000
 ZYR      HAF2   CAF    HAF1    107.900    3.000
 ZYR      HAF2   CAF    CAK     109.470    3.000
 ZYR      HAF1   CAF    CAK     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
 ZYR      CONST_1  OAA    CAL    CAN    CAM      180.000    0.000   0
 ZYR      CONST_2  OAA    CAL    NAH    CAB      180.000    0.000   0
 ZYR      CONST_3  CAL    NAH    CAB    NAG        0.000    0.000   0
 ZYR      CONST_4  NAH    CAB    NAG    CAM        0.000    0.000   0
 ZYR      CONST_5  CAB    NAG    CAM    SAI      180.000    0.000   0
 ZYR      CONST_6  NAG    CAM    CAN    CAL        0.000    0.000   0
 ZYR      CONST_7  CAM    CAN    CAK    CAJ        0.000    0.000   0
 ZYR      CONST_8  NAG    CAM    SAI    CAJ      180.000    0.000   0
 ZYR      CONST_9  CAM    SAI    CAJ    CAE      180.000    0.000   0
 ZYR      CONST_10 SAI    CAJ    CAK    CAN        0.000    0.000   0
 ZYR      var_1    CAJ    CAK    CAF    CAD      -30.000   20.000   2
 ZYR      var_2    SAI    CAJ    CAE    CAC      150.000   20.000   2
 ZYR      var_3    CAJ    CAE    CAC    CAD       60.000   20.000   3
 ZYR      var_4    CAE    CAC    CAD    CAF      -60.000   20.000   3
 ZYR      var_5    CAC    CAD    CAF    CAK       60.000   20.000   3
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
 ZYR      plan-1    CAL       0.020
 ZYR      plan-1    OAA       0.020
 ZYR      plan-1    CAN       0.020
 ZYR      plan-1    NAH       0.020
 ZYR      plan-1    NAG       0.020
 ZYR      plan-1    CAB       0.020
 ZYR      plan-1    CAK       0.020
 ZYR      plan-1    CAM       0.020
 ZYR      plan-1    CAJ       0.020
 ZYR      plan-1    SAI       0.020
 ZYR      plan-1    CAF       0.020
 ZYR      plan-1    CAE       0.020
 ZYR      plan-1    HAB       0.020
 ZYR      plan-1    HAH       0.020
# ------------------------------------------------------
