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
ZYS      ZYS '[4-amino-2-(tert-butylamino)-1,3-thi' non-polymer        36  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYS
#
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
 ZYS           OAE    O    O         0.000      0.000    0.000    0.000
 ZYS           CAN    C    C         0.000     -0.935   -0.782   -0.012
 ZYS           CAP    C    CR6       0.000     -0.681   -2.241   -0.022
 ZYS           CAJ    C    CR16      0.000     -1.618   -3.119    0.520
 ZYS           HAJ    H    H         0.000     -2.533   -2.736    0.956
 ZYS           CAH    C    CR16      0.000     -1.378   -4.477    0.502
 ZYS           HAH    H    H         0.000     -2.109   -5.161    0.915
 ZYS           CAF    C    CR16      0.000     -0.205   -4.968   -0.044
 ZYS           HAF    H    H         0.000     -0.020   -6.035   -0.052
 ZYS           CAG    C    CR16      0.000      0.731   -4.102   -0.579
 ZYS           HAG    H    H         0.000      1.648   -4.492   -1.004
 ZYS           CAI    C    CR16      0.000      0.500   -2.742   -0.571
 ZYS           HAI    H    H         0.000      1.234   -2.064   -0.990
 ZYS           CAR    C    CR5       0.000     -2.257   -0.299   -0.014
 ZYS           SAM    S    S2        0.000     -3.717   -1.267   -0.193
 ZYS           CAO    C    CR5       0.000     -2.642    1.023    0.122
 ZYS           NAD    N    NH2       0.000     -1.741    2.064    0.280
 ZYS           HAD2   H    H         0.000     -0.742    1.883    0.304
 ZYS           HAD1   H    H         0.000     -2.069    3.021    0.374
 ZYS           NAK    N    NRD5      0.000     -3.942    1.197    0.084
 ZYS           CAQ    C    CR5       0.000     -4.683    0.138   -0.070
 ZYS           NAL    N    NH1       0.000     -6.058    0.148   -0.130
 ZYS           HAL    H    H         0.000     -6.564   -0.717   -0.255
 ZYS           CAS    C    CT        0.000     -6.787    1.413   -0.013
 ZYS           CAC    C    CH3       0.000     -8.290    1.146   -0.112
 ZYS           HAC3   H    H         0.000     -8.587    0.494    0.669
 ZYS           HAC2   H    H         0.000     -8.819    2.061   -0.027
 ZYS           HAC1   H    H         0.000     -8.510    0.699   -1.047
 ZYS           CAB    C    CH3       0.000     -6.472    2.060    1.338
 ZYS           HAB3   H    H         0.000     -6.766    1.409    2.120
 ZYS           HAB2   H    H         0.000     -5.431    2.245    1.408
 ZYS           HAB1   H    H         0.000     -6.998    2.975    1.424
 ZYS           CAA    C    CH3       0.000     -6.360    2.354   -1.141
 ZYS           HAA3   H    H         0.000     -6.577    1.908   -2.077
 ZYS           HAA2   H    H         0.000     -6.886    3.270   -1.058
 ZYS           HAA1   H    H         0.000     -5.319    2.539   -1.073
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
 ZYS      OAE    n/a    CAN    START
 ZYS      CAN    OAE    CAR    .
 ZYS      CAP    CAN    CAJ    .
 ZYS      CAJ    CAP    CAH    .
 ZYS      HAJ    CAJ    .      .
 ZYS      CAH    CAJ    CAF    .
 ZYS      HAH    CAH    .      .
 ZYS      CAF    CAH    CAG    .
 ZYS      HAF    CAF    .      .
 ZYS      CAG    CAF    CAI    .
 ZYS      HAG    CAG    .      .
 ZYS      CAI    CAG    HAI    .
 ZYS      HAI    CAI    .      .
 ZYS      CAR    CAN    CAO    .
 ZYS      SAM    CAR    .      .
 ZYS      CAO    CAR    NAK    .
 ZYS      NAD    CAO    HAD1   .
 ZYS      HAD2   NAD    .      .
 ZYS      HAD1   NAD    .      .
 ZYS      NAK    CAO    CAQ    .
 ZYS      CAQ    NAK    NAL    .
 ZYS      NAL    CAQ    CAS    .
 ZYS      HAL    NAL    .      .
 ZYS      CAS    NAL    CAA    .
 ZYS      CAC    CAS    HAC1   .
 ZYS      HAC3   CAC    .      .
 ZYS      HAC2   CAC    .      .
 ZYS      HAC1   CAC    .      .
 ZYS      CAB    CAS    HAB1   .
 ZYS      HAB3   CAB    .      .
 ZYS      HAB2   CAB    .      .
 ZYS      HAB1   CAB    .      .
 ZYS      CAA    CAS    HAA1   .
 ZYS      HAA3   CAA    .      .
 ZYS      HAA2   CAA    .      .
 ZYS      HAA1   CAA    .      END
 ZYS      CAQ    SAM    .    ADD
 ZYS      CAP    CAI    .    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
 ZYS      CAA    CAS       single      1.524    0.020
 ZYS      CAB    CAS       single      1.524    0.020
 ZYS      CAC    CAS       single      1.524    0.020
 ZYS      CAS    NAL       single      1.450    0.020
 ZYS      NAL    CAQ       single      1.350    0.020
 ZYS      CAQ    SAM       single      1.745    0.020
 ZYS      CAQ    NAK       double      1.350    0.020
 ZYS      SAM    CAR       single      1.745    0.020
 ZYS      NAK    CAO       single      1.350    0.020
 ZYS      NAD    CAO       single      1.355    0.020
 ZYS      CAO    CAR       double      1.490    0.020
 ZYS      CAR    CAN       single      1.490    0.020
 ZYS      CAN    OAE       double      1.220    0.020
 ZYS      CAP    CAN       single      1.500    0.020
 ZYS      CAP    CAI       single      1.390    0.020
 ZYS      CAJ    CAP       double      1.390    0.020
 ZYS      CAI    CAG       double      1.390    0.020
 ZYS      CAG    CAF       single      1.390    0.020
 ZYS      CAF    CAH       double      1.390    0.020
 ZYS      CAH    CAJ       single      1.390    0.020
 ZYS      HAA1   CAA       single      1.059    0.020
 ZYS      HAA2   CAA       single      1.059    0.020
 ZYS      HAA3   CAA       single      1.059    0.020
 ZYS      HAB1   CAB       single      1.059    0.020
 ZYS      HAB2   CAB       single      1.059    0.020
 ZYS      HAB3   CAB       single      1.059    0.020
 ZYS      HAC1   CAC       single      1.059    0.020
 ZYS      HAC2   CAC       single      1.059    0.020
 ZYS      HAC3   CAC       single      1.059    0.020
 ZYS      HAD1   NAD       single      1.010    0.020
 ZYS      HAD2   NAD       single      1.010    0.020
 ZYS      HAI    CAI       single      1.083    0.020
 ZYS      HAJ    CAJ       single      1.083    0.020
 ZYS      HAG    CAG       single      1.083    0.020
 ZYS      HAF    CAF       single      1.083    0.020
 ZYS      HAH    CAH       single      1.083    0.020
 ZYS      HAL    NAL       single      1.010    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
 ZYS      OAE    CAN    CAP     120.500    3.000
 ZYS      OAE    CAN    CAR     120.500    3.000
 ZYS      CAP    CAN    CAR     120.000    3.000
 ZYS      CAN    CAP    CAJ     120.000    3.000
 ZYS      CAN    CAP    CAI     120.000    3.000
 ZYS      CAJ    CAP    CAI     120.000    3.000
 ZYS      CAP    CAJ    HAJ     120.000    3.000
 ZYS      CAP    CAJ    CAH     120.000    3.000
 ZYS      HAJ    CAJ    CAH     120.000    3.000
 ZYS      CAJ    CAH    HAH     120.000    3.000
 ZYS      CAJ    CAH    CAF     120.000    3.000
 ZYS      HAH    CAH    CAF     120.000    3.000
 ZYS      CAH    CAF    HAF     120.000    3.000
 ZYS      CAH    CAF    CAG     120.000    3.000
 ZYS      HAF    CAF    CAG     120.000    3.000
 ZYS      CAF    CAG    HAG     120.000    3.000
 ZYS      CAF    CAG    CAI     120.000    3.000
 ZYS      HAG    CAG    CAI     120.000    3.000
 ZYS      CAG    CAI    HAI     120.000    3.000
 ZYS      CAG    CAI    CAP     120.000    3.000
 ZYS      HAI    CAI    CAP     120.000    3.000
 ZYS      CAN    CAR    SAM     108.000    3.000
 ZYS      CAN    CAR    CAO     117.000    3.000
 ZYS      SAM    CAR    CAO     108.000    3.000
 ZYS      CAR    SAM    CAQ      90.554    3.000
 ZYS      CAR    CAO    NAD     108.000    3.000
 ZYS      CAR    CAO    NAK     108.000    3.000
 ZYS      NAD    CAO    NAK     108.000    3.000
 ZYS      CAO    NAD    HAD2    120.000    3.000
 ZYS      CAO    NAD    HAD1    120.000    3.000
 ZYS      HAD2   NAD    HAD1    120.000    3.000
 ZYS      CAO    NAK    CAQ     108.000    3.000
 ZYS      NAK    CAQ    NAL     108.000    3.000
 ZYS      NAK    CAQ    SAM     108.000    3.000
 ZYS      NAL    CAQ    SAM     108.000    3.000
 ZYS      CAQ    NAL    HAL     120.000    3.000
 ZYS      CAQ    NAL    CAS     120.000    3.000
 ZYS      HAL    NAL    CAS     118.500    3.000
 ZYS      NAL    CAS    CAC     110.000    3.000
 ZYS      NAL    CAS    CAB     110.000    3.000
 ZYS      NAL    CAS    CAA     110.000    3.000
 ZYS      CAC    CAS    CAB     111.000    3.000
 ZYS      CAC    CAS    CAA     111.000    3.000
 ZYS      CAB    CAS    CAA     111.000    3.000
 ZYS      CAS    CAC    HAC3    109.470    3.000
 ZYS      CAS    CAC    HAC2    109.470    3.000
 ZYS      CAS    CAC    HAC1    109.470    3.000
 ZYS      HAC3   CAC    HAC2    109.470    3.000
 ZYS      HAC3   CAC    HAC1    109.470    3.000
 ZYS      HAC2   CAC    HAC1    109.470    3.000
 ZYS      CAS    CAB    HAB3    109.470    3.000
 ZYS      CAS    CAB    HAB2    109.470    3.000
 ZYS      CAS    CAB    HAB1    109.470    3.000
 ZYS      HAB3   CAB    HAB2    109.470    3.000
 ZYS      HAB3   CAB    HAB1    109.470    3.000
 ZYS      HAB2   CAB    HAB1    109.470    3.000
 ZYS      CAS    CAA    HAA3    109.470    3.000
 ZYS      CAS    CAA    HAA2    109.470    3.000
 ZYS      CAS    CAA    HAA1    109.470    3.000
 ZYS      HAA3   CAA    HAA2    109.470    3.000
 ZYS      HAA3   CAA    HAA1    109.470    3.000
 ZYS      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
 ZYS      var_1    OAE    CAN    CAP    CAJ      152.593   20.000   1
 ZYS      CONST_1  CAN    CAP    CAI    CAG      180.000    0.000   0
 ZYS      CONST_2  CAN    CAP    CAJ    CAH      180.000    0.000   0
 ZYS      CONST_3  CAP    CAJ    CAH    CAF        0.000    0.000   0
 ZYS      CONST_4  CAJ    CAH    CAF    CAG        0.000    0.000   0
 ZYS      CONST_5  CAH    CAF    CAG    CAI        0.000    0.000   0
 ZYS      CONST_6  CAF    CAG    CAI    CAP        0.000    0.000   0
 ZYS      var_2    OAE    CAN    CAR    CAO       -6.471   20.000   1
 ZYS      CONST_7  CAN    CAR    SAM    CAQ      180.000    0.000   0
 ZYS      CONST_8  CAN    CAR    CAO    NAK      180.000    0.000   0
 ZYS      CONST_9  CAR    CAO    NAD    HAD1     179.860    0.000   0
 ZYS      CONST_10 CAR    CAO    NAK    CAQ        0.000    0.000   0
 ZYS      CONST_11 CAO    NAK    CAQ    NAL      180.000    0.000   0
 ZYS      CONST_12 NAK    CAQ    SAM    CAR        0.000    0.000   0
 ZYS      var_3    NAK    CAQ    NAL    CAS       -0.242   20.000   1
 ZYS      var_4    CAQ    NAL    CAS    CAA       59.930   20.000   1
 ZYS      var_5    NAL    CAS    CAC    HAC1     -60.048   20.000   1
 ZYS      var_6    NAL    CAS    CAB    HAB1    -179.986   20.000   1
 ZYS      var_7    NAL    CAS    CAA    HAA1     -59.983   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ZYS      chir_01  CAS    CAA    CAB    CAC       negativ
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
 ZYS      plan-1    NAL       0.020
 ZYS      plan-1    CAS       0.020
 ZYS      plan-1    CAQ       0.020
 ZYS      plan-1    HAL       0.020
 ZYS      plan-2    CAQ       0.020
 ZYS      plan-2    NAL       0.020
 ZYS      plan-2    SAM       0.020
 ZYS      plan-2    NAK       0.020
 ZYS      plan-2    CAO       0.020
 ZYS      plan-2    CAR       0.020
 ZYS      plan-2    NAD       0.020
 ZYS      plan-2    CAN       0.020
 ZYS      plan-2    HAL       0.020
 ZYS      plan-2    HAD2      0.020
 ZYS      plan-2    HAD1      0.020
 ZYS      plan-3    NAD       0.020
 ZYS      plan-3    CAO       0.020
 ZYS      plan-3    HAD1      0.020
 ZYS      plan-3    HAD2      0.020
 ZYS      plan-4    CAN       0.020
 ZYS      plan-4    CAR       0.020
 ZYS      plan-4    OAE       0.020
 ZYS      plan-4    CAP       0.020
 ZYS      plan-5    CAP       0.020
 ZYS      plan-5    CAN       0.020
 ZYS      plan-5    CAI       0.020
 ZYS      plan-5    CAJ       0.020
 ZYS      plan-5    CAG       0.020
 ZYS      plan-5    CAF       0.020
 ZYS      plan-5    CAH       0.020
 ZYS      plan-5    HAI       0.020
 ZYS      plan-5    HAG       0.020
 ZYS      plan-5    HAF       0.020
 ZYS      plan-5    HAH       0.020
 ZYS      plan-5    HAJ       0.020
# ------------------------------------------------------
