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
ZYQ      ZYQ 'N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]' non-polymer        26  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYQ
#
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
 ZYQ           OAC    O    O         0.000      0.000    0.000    0.000
 ZYQ           CAL    C    C         0.000     -1.104   -0.320   -0.401
 ZYQ           NAH    N    NH1       0.000     -1.274   -1.170   -1.444
 ZYQ           HAH    H    H         0.000     -0.500   -1.721   -1.786
 ZYQ           CAE    C    CH2       0.000     -2.585   -1.278   -2.064
 ZYQ           HAE1   H    H         0.000     -2.431   -1.581   -3.101
 ZYQ           HAE2   H    H         0.000     -3.040   -0.286   -2.039
 ZYQ           CAD    C    CH2       0.000     -3.507   -2.282   -1.369
 ZYQ           HAD1   H    H         0.000     -3.199   -3.296   -1.632
 ZYQ           HAD2   H    H         0.000     -4.534   -2.117   -1.701
 ZYQ           CAF    C    CH2       0.000     -3.423   -2.098    0.148
 ZYQ           HAF2   H    H         0.000     -2.507   -2.565    0.516
 ZYQ           HAF1   H    H         0.000     -4.287   -2.576    0.616
 ZYQ           CAO    C    CR5       0.000     -2.341    0.188    0.213
 ZYQ           CAM    C    CR5       0.000     -3.413   -0.623    0.488
 ZYQ           NAG    N    NRD5      0.000     -4.402    0.035    1.057
 ZYQ           SAJ    S    S2        0.000     -2.717    1.826    0.706
 ZYQ           CAN    C    CR5       0.000     -4.249    1.309    1.265
 ZYQ           NAI    N    NH1       0.000     -5.194    2.132    1.851
 ZYQ           HAI    H    H         0.000     -6.079    1.750    2.151
 ZYQ           CAK    C    C         0.000     -4.934    3.444    2.021
 ZYQ           OAB    O    O         0.000     -3.870    3.901    1.660
 ZYQ           CAA    C    CH3       0.000     -5.963    4.340    2.658
 ZYQ           HAA3   H    H         0.000     -6.850    4.330    2.078
 ZYQ           HAA2   H    H         0.000     -6.178    3.993    3.636
 ZYQ           HAA1   H    H         0.000     -5.588    5.329    2.710
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
 ZYQ      OAC    n/a    CAL    START
 ZYQ      CAL    OAC    CAO    .
 ZYQ      NAH    CAL    CAE    .
 ZYQ      HAH    NAH    .      .
 ZYQ      CAE    NAH    CAD    .
 ZYQ      HAE1   CAE    .      .
 ZYQ      HAE2   CAE    .      .
 ZYQ      CAD    CAE    CAF    .
 ZYQ      HAD1   CAD    .      .
 ZYQ      HAD2   CAD    .      .
 ZYQ      CAF    CAD    HAF1   .
 ZYQ      HAF2   CAF    .      .
 ZYQ      HAF1   CAF    .      .
 ZYQ      CAO    CAL    SAJ    .
 ZYQ      CAM    CAO    NAG    .
 ZYQ      NAG    CAM    .      .
 ZYQ      SAJ    CAO    CAN    .
 ZYQ      CAN    SAJ    NAI    .
 ZYQ      NAI    CAN    CAK    .
 ZYQ      HAI    NAI    .      .
 ZYQ      CAK    NAI    CAA    .
 ZYQ      OAB    CAK    .      .
 ZYQ      CAA    CAK    HAA1   .
 ZYQ      HAA3   CAA    .      .
 ZYQ      HAA2   CAA    .      .
 ZYQ      HAA1   CAA    .      END
 ZYQ      CAN    NAG    .    ADD
 ZYQ      CAM    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
 ZYQ      CAA    CAK       single      1.500    0.020
 ZYQ      OAB    CAK       double      1.220    0.020
 ZYQ      CAK    NAI       single      1.330    0.020
 ZYQ      NAI    CAN       single      1.350    0.020
 ZYQ      CAN    NAG       double      1.350    0.020
 ZYQ      CAN    SAJ       single      1.745    0.020
 ZYQ      NAG    CAM       single      1.350    0.020
 ZYQ      CAM    CAF       single      1.510    0.020
 ZYQ      CAM    CAO       double      1.490    0.020
 ZYQ      CAF    CAD       single      1.524    0.020
 ZYQ      CAD    CAE       single      1.524    0.020
 ZYQ      CAE    NAH       single      1.450    0.020
 ZYQ      NAH    CAL       single      1.330    0.020
 ZYQ      CAL    OAC       double      1.220    0.020
 ZYQ      CAO    CAL       single      1.490    0.020
 ZYQ      SAJ    CAO       single      1.745    0.020
 ZYQ      HAA1   CAA       single      1.059    0.020
 ZYQ      HAA2   CAA       single      1.059    0.020
 ZYQ      HAA3   CAA       single      1.059    0.020
 ZYQ      HAI    NAI       single      1.010    0.020
 ZYQ      HAF1   CAF       single      1.092    0.020
 ZYQ      HAF2   CAF       single      1.092    0.020
 ZYQ      HAD1   CAD       single      1.092    0.020
 ZYQ      HAD2   CAD       single      1.092    0.020
 ZYQ      HAE1   CAE       single      1.092    0.020
 ZYQ      HAE2   CAE       single      1.092    0.020
 ZYQ      HAH    NAH       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
 ZYQ      OAC    CAL    NAH     123.000    3.000
 ZYQ      OAC    CAL    CAO     120.500    3.000
 ZYQ      NAH    CAL    CAO     120.000    3.000
 ZYQ      CAL    NAH    HAH     120.000    3.000
 ZYQ      CAL    NAH    CAE     121.500    3.000
 ZYQ      HAH    NAH    CAE     118.500    3.000
 ZYQ      NAH    CAE    HAE1    109.470    3.000
 ZYQ      NAH    CAE    HAE2    109.470    3.000
 ZYQ      NAH    CAE    CAD     112.000    3.000
 ZYQ      HAE1   CAE    HAE2    107.900    3.000
 ZYQ      HAE1   CAE    CAD     109.470    3.000
 ZYQ      HAE2   CAE    CAD     109.470    3.000
 ZYQ      CAE    CAD    HAD1    109.470    3.000
 ZYQ      CAE    CAD    HAD2    109.470    3.000
 ZYQ      CAE    CAD    CAF     111.000    3.000
 ZYQ      HAD1   CAD    HAD2    107.900    3.000
 ZYQ      HAD1   CAD    CAF     109.470    3.000
 ZYQ      HAD2   CAD    CAF     109.470    3.000
 ZYQ      CAD    CAF    HAF2    109.470    3.000
 ZYQ      CAD    CAF    HAF1    109.470    3.000
 ZYQ      CAD    CAF    CAM     109.470    3.000
 ZYQ      HAF2   CAF    HAF1    107.900    3.000
 ZYQ      HAF2   CAF    CAM     109.470    3.000
 ZYQ      HAF1   CAF    CAM     109.470    3.000
 ZYQ      CAL    CAO    CAM     117.000    3.000
 ZYQ      CAL    CAO    SAJ     108.000    3.000
 ZYQ      CAM    CAO    SAJ     108.000    3.000
 ZYQ      CAO    CAM    NAG     108.000    3.000
 ZYQ      CAO    CAM    CAF     126.000    3.000
 ZYQ      NAG    CAM    CAF     126.000    3.000
 ZYQ      CAM    NAG    CAN     108.000    3.000
 ZYQ      CAO    SAJ    CAN      90.094    3.000
 ZYQ      SAJ    CAN    NAI     108.000    3.000
 ZYQ      SAJ    CAN    NAG     108.000    3.000
 ZYQ      NAI    CAN    NAG     108.000    3.000
 ZYQ      CAN    NAI    HAI     120.000    3.000
 ZYQ      CAN    NAI    CAK     120.000    3.000
 ZYQ      HAI    NAI    CAK     120.000    3.000
 ZYQ      NAI    CAK    OAB     123.000    3.000
 ZYQ      NAI    CAK    CAA     116.500    3.000
 ZYQ      OAB    CAK    CAA     123.000    3.000
 ZYQ      CAK    CAA    HAA3    109.470    3.000
 ZYQ      CAK    CAA    HAA2    109.470    3.000
 ZYQ      CAK    CAA    HAA1    109.470    3.000
 ZYQ      HAA3   CAA    HAA2    109.470    3.000
 ZYQ      HAA3   CAA    HAA1    109.470    3.000
 ZYQ      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
 ZYQ      CONST_1  OAC    CAL    NAH    CAE      180.000    0.000   0
 ZYQ      var_1    CAL    NAH    CAE    CAD      -85.930   20.000   3
 ZYQ      var_2    NAH    CAE    CAD    CAF       44.458   20.000   3
 ZYQ      var_3    CAE    CAD    CAF    CAM       42.149   20.000   3
 ZYQ      var_4    OAC    CAL    CAO    SAJ       44.191   20.000   1
 ZYQ      CONST_2  CAL    CAO    CAM    NAG      180.000    0.000   0
 ZYQ      var_5    CAO    CAM    CAF    CAD      -70.320   20.000   2
 ZYQ      CONST_3  CAO    CAM    NAG    CAN        0.000    0.000   0
 ZYQ      CONST_4  CAL    CAO    SAJ    CAN      180.000    0.000   0
 ZYQ      CONST_5  CAO    SAJ    CAN    NAI      180.000    0.000   0
 ZYQ      CONST_6  SAJ    CAN    NAG    CAM        0.000    0.000   0
 ZYQ      var_6    SAJ    CAN    NAI    CAK       -0.258   20.000   1
 ZYQ      CONST_7  CAN    NAI    CAK    CAA      180.000    0.000   0
 ZYQ      var_7    NAI    CAK    CAA    HAA1     179.938   20.000   1
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
 ZYQ      plan-1    CAK       0.020
 ZYQ      plan-1    CAA       0.020
 ZYQ      plan-1    OAB       0.020
 ZYQ      plan-1    NAI       0.020
 ZYQ      plan-1    HAI       0.020
 ZYQ      plan-2    NAI       0.020
 ZYQ      plan-2    CAK       0.020
 ZYQ      plan-2    CAN       0.020
 ZYQ      plan-2    HAI       0.020
 ZYQ      plan-3    CAN       0.020
 ZYQ      plan-3    NAI       0.020
 ZYQ      plan-3    NAG       0.020
 ZYQ      plan-3    SAJ       0.020
 ZYQ      plan-3    CAM       0.020
 ZYQ      plan-3    CAO       0.020
 ZYQ      plan-3    CAF       0.020
 ZYQ      plan-3    CAL       0.020
 ZYQ      plan-3    HAI       0.020
 ZYQ      plan-4    NAH       0.020
 ZYQ      plan-4    CAE       0.020
 ZYQ      plan-4    CAL       0.020
 ZYQ      plan-4    HAH       0.020
 ZYQ      plan-5    CAL       0.020
 ZYQ      plan-5    NAH       0.020
 ZYQ      plan-5    OAC       0.020
 ZYQ      plan-5    CAO       0.020
 ZYQ      plan-5    HAH       0.020
# ------------------------------------------------------
