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
ZNP      ZNP '(2R)-2-benzyl-3-nitropropanamide    ' non-polymer        27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZNP
#
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
 ZNP           OAO    O    O         0.000      0.000    0.000    0.000
 ZNP           CAC    C    C         0.000     -0.756   -0.339   -0.886
 ZNP           NAL    N    NH2       0.000     -0.266   -0.701   -2.088
 ZNP           HNAA   H    H         0.000      0.733   -0.691   -2.257
 ZNP           HNAL   H    H         0.000     -0.893   -0.985   -2.831
 ZNP           CAB    C    CH1       0.000     -2.243   -0.356   -0.642
 ZNP           HAB    H    H         0.000     -2.773   -0.259   -1.600
 ZNP           CAA    C    CH2       0.000     -2.636   -1.675    0.027
 ZNP           HAA    H    H         0.000     -3.696   -1.651    0.285
 ZNP           HAAA   H    H         0.000     -2.044   -1.813    0.935
 ZNP           NAK    N    N         1.000     -2.381   -2.785   -0.896
 ZNP           OAM    O    O         0.000     -2.718   -2.695   -2.063
 ZNP           OAN    O    O        -1.000     -1.833   -3.796   -0.497
 ZNP           CAD    C    CH2       0.000     -2.623    0.811    0.272
 ZNP           HAD    H    H         0.000     -2.254    1.745   -0.158
 ZNP           HADA   H    H         0.000     -2.175    0.663    1.257
 ZNP           CAE    C    CR6       0.000     -4.123    0.876    0.406
 ZNP           CAF    C    CR16      0.000     -4.746    0.285    1.489
 ZNP           HAF    H    H         0.000     -4.156   -0.225    2.240
 ZNP           CAJ    C    CR16      0.000     -4.875    1.529   -0.553
 ZNP           HAJ    H    H         0.000     -4.387    1.994   -1.400
 ZNP           CAI    C    CR16      0.000     -6.250    1.587   -0.430
 ZNP           HAI    H    H         0.000     -6.840    2.097   -1.182
 ZNP           CAH    C    CR16      0.000     -6.874    0.996    0.653
 ZNP           HAH    H    H         0.000     -7.952    1.043    0.750
 ZNP           CAG    C    CR16      0.000     -6.121    0.343    1.612
 ZNP           HAG    H    H         0.000     -6.609   -0.122    2.460
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
 ZNP      OAO    n/a    CAC    START
 ZNP      CAC    OAO    CAB    .
 ZNP      NAL    CAC    HNAL   .
 ZNP      HNAA   NAL    .      .
 ZNP      HNAL   NAL    .      .
 ZNP      CAB    CAC    CAD    .
 ZNP      HAB    CAB    .      .
 ZNP      CAA    CAB    NAK    .
 ZNP      HAA    CAA    .      .
 ZNP      HAAA   CAA    .      .
 ZNP      NAK    CAA    OAN    .
 ZNP      OAM    NAK    .      .
 ZNP      OAN    NAK    .      .
 ZNP      CAD    CAB    CAE    .
 ZNP      HAD    CAD    .      .
 ZNP      HADA   CAD    .      .
 ZNP      CAE    CAD    CAJ    .
 ZNP      CAF    CAE    HAF    .
 ZNP      HAF    CAF    .      .
 ZNP      CAJ    CAE    CAI    .
 ZNP      HAJ    CAJ    .      .
 ZNP      CAI    CAJ    CAH    .
 ZNP      HAI    CAI    .      .
 ZNP      CAH    CAI    CAG    .
 ZNP      HAH    CAH    .      .
 ZNP      CAG    CAH    HAG    .
 ZNP      HAG    CAG    .      END
 ZNP      CAF    CAG    .    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
 ZNP      CAF    CAG       double      1.390    0.020
 ZNP      CAF    CAE       single      1.390    0.020
 ZNP      CAG    CAH       single      1.390    0.020
 ZNP      CAH    CAI       double      1.390    0.020
 ZNP      CAI    CAJ       single      1.390    0.020
 ZNP      CAJ    CAE       double      1.390    0.020
 ZNP      CAE    CAD       single      1.511    0.020
 ZNP      CAD    CAB       single      1.524    0.020
 ZNP      CAA    CAB       single      1.524    0.020
 ZNP      CAB    CAC       single      1.500    0.020
 ZNP      NAK    CAA       single      1.455    0.020
 ZNP      OAN    NAK       single      1.400    0.020
 ZNP      OAM    NAK       double      1.220    0.020
 ZNP      CAC    OAO       double      1.220    0.020
 ZNP      NAL    CAC       single      1.332    0.020
 ZNP      HAF    CAF       single      1.083    0.020
 ZNP      HAG    CAG       single      1.083    0.020
 ZNP      HAH    CAH       single      1.083    0.020
 ZNP      HAI    CAI       single      1.083    0.020
 ZNP      HAJ    CAJ       single      1.083    0.020
 ZNP      HAD    CAD       single      1.092    0.020
 ZNP      HADA   CAD       single      1.092    0.020
 ZNP      HAB    CAB       single      1.099    0.020
 ZNP      HAA    CAA       single      1.092    0.020
 ZNP      HAAA   CAA       single      1.092    0.020
 ZNP      HNAL   NAL       single      1.010    0.020
 ZNP      HNAA   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
 ZNP      OAO    CAC    NAL     123.000    3.000
 ZNP      OAO    CAC    CAB     120.500    3.000
 ZNP      NAL    CAC    CAB     120.000    3.000
 ZNP      CAC    NAL    HNAA    120.000    3.000
 ZNP      CAC    NAL    HNAL    120.000    3.000
 ZNP      HNAA   NAL    HNAL    120.000    3.000
 ZNP      CAC    CAB    HAB     108.810    3.000
 ZNP      CAC    CAB    CAA     109.470    3.000
 ZNP      CAC    CAB    CAD     109.470    3.000
 ZNP      HAB    CAB    CAA     108.340    3.000
 ZNP      HAB    CAB    CAD     108.340    3.000
 ZNP      CAA    CAB    CAD     109.470    3.000
 ZNP      CAB    CAA    HAA     109.470    3.000
 ZNP      CAB    CAA    HAAA    109.470    3.000
 ZNP      CAB    CAA    NAK     105.000    3.000
 ZNP      HAA    CAA    HAAA    107.900    3.000
 ZNP      HAA    CAA    NAK     109.470    3.000
 ZNP      HAAA   CAA    NAK     109.470    3.000
 ZNP      CAA    NAK    OAM     120.000    3.000
 ZNP      CAA    NAK    OAN     120.000    3.000
 ZNP      OAM    NAK    OAN     120.000    3.000
 ZNP      CAB    CAD    HAD     109.470    3.000
 ZNP      CAB    CAD    HADA    109.470    3.000
 ZNP      CAB    CAD    CAE     109.470    3.000
 ZNP      HAD    CAD    HADA    107.900    3.000
 ZNP      HAD    CAD    CAE     109.470    3.000
 ZNP      HADA   CAD    CAE     109.470    3.000
 ZNP      CAD    CAE    CAF     120.000    3.000
 ZNP      CAD    CAE    CAJ     120.000    3.000
 ZNP      CAF    CAE    CAJ     120.000    3.000
 ZNP      CAE    CAF    HAF     120.000    3.000
 ZNP      CAE    CAF    CAG     120.000    3.000
 ZNP      HAF    CAF    CAG     120.000    3.000
 ZNP      CAE    CAJ    HAJ     120.000    3.000
 ZNP      CAE    CAJ    CAI     120.000    3.000
 ZNP      HAJ    CAJ    CAI     120.000    3.000
 ZNP      CAJ    CAI    HAI     120.000    3.000
 ZNP      CAJ    CAI    CAH     120.000    3.000
 ZNP      HAI    CAI    CAH     120.000    3.000
 ZNP      CAI    CAH    HAH     120.000    3.000
 ZNP      CAI    CAH    CAG     120.000    3.000
 ZNP      HAH    CAH    CAG     120.000    3.000
 ZNP      CAH    CAG    HAG     120.000    3.000
 ZNP      CAH    CAG    CAF     120.000    3.000
 ZNP      HAG    CAG    CAF     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
 ZNP      CONST_1  OAO    CAC    NAL    HNAL     180.000    0.000   0
 ZNP      var_1    OAO    CAC    CAB    CAD       35.930   20.000   3
 ZNP      var_2    CAC    CAB    CAA    NAK      -64.989   20.000   3
 ZNP      var_3    CAB    CAA    NAK    OAN      135.032   20.000   1
 ZNP      var_4    CAC    CAB    CAD    CAE      174.451   20.000   3
 ZNP      var_5    CAB    CAD    CAE    CAJ      -84.027   20.000   2
 ZNP      CONST_2  CAD    CAE    CAF    CAG      180.000    0.000   0
 ZNP      CONST_3  CAE    CAF    CAG    CAH        0.000    0.000   0
 ZNP      CONST_4  CAD    CAE    CAJ    CAI      180.000    0.000   0
 ZNP      CONST_5  CAE    CAJ    CAI    CAH        0.000    0.000   0
 ZNP      CONST_6  CAJ    CAI    CAH    CAG        0.000    0.000   0
 ZNP      CONST_7  CAI    CAH    CAG    CAF        0.000    0.000   0
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
 ZNP      chir_01  CAB    CAD    CAA    CAC       positiv
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
 ZNP      plan-1    CAF       0.020
 ZNP      plan-1    CAG       0.020
 ZNP      plan-1    CAE       0.020
 ZNP      plan-1    HAF       0.020
 ZNP      plan-1    CAH       0.020
 ZNP      plan-1    CAI       0.020
 ZNP      plan-1    CAJ       0.020
 ZNP      plan-1    HAG       0.020
 ZNP      plan-1    HAH       0.020
 ZNP      plan-1    HAI       0.020
 ZNP      plan-1    HAJ       0.020
 ZNP      plan-1    CAD       0.020
 ZNP      plan-2    NAK       0.020
 ZNP      plan-2    CAA       0.020
 ZNP      plan-2    OAN       0.020
 ZNP      plan-2    OAM       0.020
 ZNP      plan-3    CAC       0.020
 ZNP      plan-3    CAB       0.020
 ZNP      plan-3    OAO       0.020
 ZNP      plan-3    NAL       0.020
 ZNP      plan-3    HNAA      0.020
 ZNP      plan-3    HNAL      0.020
 ZNP      plan-4    NAL       0.020
 ZNP      plan-4    CAC       0.020
 ZNP      plan-4    HNAL      0.020
 ZNP      plan-4    HNAA      0.020
# ------------------------------------------------------
