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
OPY      OPY '(3S)-4-oxo-4-piperidin-1-ylbutane-1,' non-polymer        32  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPY
#
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
 OPY           O      O    O         0.000      0.000    0.000    0.000
 OPY           C      C    C         0.000     -1.089   -0.426   -0.325
 OPY           NAM    N    N         0.000     -2.196   -0.003    0.315
 OPY           CAI    C    CH2       0.000     -2.101    0.974    1.409
 OPY           HAI    H    H         0.000     -1.075    1.336    1.494
 OPY           HAIA   H    H         0.000     -2.399    0.505    2.350
 OPY           CAF    C    CH2       0.000     -3.036    2.149    1.104
 OPY           HAFA   H    H         0.000     -2.682    2.675    0.215
 OPY           HAF    H    H         0.000     -3.048    2.836    1.952
 OPY           CAJ    C    CH2       0.000     -3.521   -0.509   -0.066
 OPY           HAJ    H    H         0.000     -3.939   -1.103    0.750
 OPY           HAJA   H    H         0.000     -3.436   -1.131   -0.960
 OPY           CAG    C    CH2       0.000     -4.440    0.681   -0.355
 OPY           HAG    H    H         0.000     -5.453    0.322   -0.547
 OPY           HAGA   H    H         0.000     -4.074    1.220   -1.231
 OPY           CAE    C    CH2       0.000     -4.450    1.618    0.854
 OPY           HAEA   H    H         0.000     -4.795    1.071    1.734
 OPY           HAE    H    H         0.000     -5.125    2.454    0.660
 OPY           CA     C    CH1       0.000     -1.202   -1.433   -1.441
 OPY           HA     H    H         0.000     -2.082   -1.200   -2.057
 OPY           N      N    NH2       0.000      0.007   -1.377   -2.275
 OPY           HNA    H    H         0.000     -0.061   -1.150   -3.260
 OPY           HN     H    H         0.000      0.917   -1.565   -1.870
 OPY           CB     C    CH2       0.000     -1.349   -2.836   -0.849
 OPY           HB     H    H         0.000     -2.196   -2.852   -0.159
 OPY           HBA    H    H         0.000     -0.437   -3.101   -0.310
 OPY           CAD    C    CH2       0.000     -1.588   -3.842   -1.976
 OPY           HAD    H    H         0.000     -0.741   -3.824   -2.665
 OPY           HADA   H    H         0.000     -2.500   -3.575   -2.515
 OPY           NAA    N    NH2       0.000     -1.730   -5.189   -1.407
 OPY           HNAB   H    H         0.000     -1.127   -5.942   -1.719
 OPY           HNAA   H    H         0.000     -2.431   -5.374   -0.700
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
 OPY      O      n/a    C      START
 OPY      C      O      CA     .
 OPY      NAM    C      CAJ    .
 OPY      CAI    NAM    CAF    .
 OPY      HAI    CAI    .      .
 OPY      HAIA   CAI    .      .
 OPY      CAF    CAI    HAF    .
 OPY      HAFA   CAF    .      .
 OPY      HAF    CAF    .      .
 OPY      CAJ    NAM    CAG    .
 OPY      HAJ    CAJ    .      .
 OPY      HAJA   CAJ    .      .
 OPY      CAG    CAJ    CAE    .
 OPY      HAG    CAG    .      .
 OPY      HAGA   CAG    .      .
 OPY      CAE    CAG    HAE    .
 OPY      HAEA   CAE    .      .
 OPY      HAE    CAE    .      .
 OPY      CA     C      CB     .
 OPY      HA     CA     .      .
 OPY      N      CA     HN     .
 OPY      HNA    N      .      .
 OPY      HN     N      .      .
 OPY      CB     CA     CAD    .
 OPY      HB     CB     .      .
 OPY      HBA    CB     .      .
 OPY      CAD    CB     NAA    .
 OPY      HAD    CAD    .      .
 OPY      HADA   CAD    .      .
 OPY      NAA    CAD    HNAA   .
 OPY      HNAB   NAA    .      .
 OPY      HNAA   NAA    .      END
 OPY      CAE    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
 OPY      C      O         double      1.220    0.020
 OPY      CA     C         single      1.500    0.020
 OPY      NAM    C         single      1.330    0.020
 OPY      N      CA        single      1.450    0.020
 OPY      HN     N         single      1.010    0.020
 OPY      HNA    N         single      1.010    0.020
 OPY      CB     CA        single      1.524    0.020
 OPY      HA     CA        single      1.099    0.020
 OPY      CAD    CB        single      1.524    0.020
 OPY      HB     CB        single      1.092    0.020
 OPY      HBA    CB        single      1.092    0.020
 OPY      NAA    CAD       single      1.450    0.020
 OPY      HNAA   NAA       single      1.010    0.020
 OPY      HNAB   NAA       single      1.010    0.020
 OPY      HAD    CAD       single      1.092    0.020
 OPY      HADA   CAD       single      1.092    0.020
 OPY      CAE    CAF       single      1.524    0.020
 OPY      CAE    CAG       single      1.524    0.020
 OPY      HAE    CAE       single      1.092    0.020
 OPY      HAEA   CAE       single      1.092    0.020
 OPY      CAF    CAI       single      1.524    0.020
 OPY      HAF    CAF       single      1.092    0.020
 OPY      HAFA   CAF       single      1.092    0.020
 OPY      CAG    CAJ       single      1.524    0.020
 OPY      HAG    CAG       single      1.092    0.020
 OPY      HAGA   CAG       single      1.092    0.020
 OPY      CAI    NAM       single      1.455    0.020
 OPY      HAI    CAI       single      1.092    0.020
 OPY      HAIA   CAI       single      1.092    0.020
 OPY      CAJ    NAM       single      1.455    0.020
 OPY      HAJ    CAJ       single      1.092    0.020
 OPY      HAJA   CAJ       single      1.092    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
 OPY      O      C      NAM     123.000    3.000
 OPY      O      C      CA      120.500    3.000
 OPY      NAM    C      CA      116.500    3.000
 OPY      C      NAM    CAI     127.000    3.000
 OPY      C      NAM    CAJ     127.000    3.000
 OPY      CAI    NAM    CAJ     120.000    3.000
 OPY      NAM    CAI    HAI     109.470    3.000
 OPY      NAM    CAI    HAIA    109.470    3.000
 OPY      NAM    CAI    CAF     105.000    3.000
 OPY      HAI    CAI    HAIA    107.900    3.000
 OPY      HAI    CAI    CAF     109.470    3.000
 OPY      HAIA   CAI    CAF     109.470    3.000
 OPY      CAI    CAF    HAFA    109.470    3.000
 OPY      CAI    CAF    HAF     109.470    3.000
 OPY      CAI    CAF    CAE     111.000    3.000
 OPY      HAFA   CAF    HAF     107.900    3.000
 OPY      HAFA   CAF    CAE     109.470    3.000
 OPY      HAF    CAF    CAE     109.470    3.000
 OPY      NAM    CAJ    HAJ     109.470    3.000
 OPY      NAM    CAJ    HAJA    109.470    3.000
 OPY      NAM    CAJ    CAG     105.000    3.000
 OPY      HAJ    CAJ    HAJA    107.900    3.000
 OPY      HAJ    CAJ    CAG     109.470    3.000
 OPY      HAJA   CAJ    CAG     109.470    3.000
 OPY      CAJ    CAG    HAG     109.470    3.000
 OPY      CAJ    CAG    HAGA    109.470    3.000
 OPY      CAJ    CAG    CAE     111.000    3.000
 OPY      HAG    CAG    HAGA    107.900    3.000
 OPY      HAG    CAG    CAE     109.470    3.000
 OPY      HAGA   CAG    CAE     109.470    3.000
 OPY      CAG    CAE    HAEA    109.470    3.000
 OPY      CAG    CAE    HAE     109.470    3.000
 OPY      CAG    CAE    CAF     111.000    3.000
 OPY      HAEA   CAE    HAE     107.900    3.000
 OPY      HAEA   CAE    CAF     109.470    3.000
 OPY      HAE    CAE    CAF     109.470    3.000
 OPY      C      CA     HA      108.810    3.000
 OPY      C      CA     N       109.470    3.000
 OPY      C      CA     CB      109.470    3.000
 OPY      HA     CA     N       109.470    3.000
 OPY      HA     CA     CB      108.340    3.000
 OPY      N      CA     CB      109.470    3.000
 OPY      CA     N      HNA     120.000    3.000
 OPY      CA     N      HN      120.000    3.000
 OPY      HNA    N      HN      120.000    3.000
 OPY      CA     CB     HB      109.470    3.000
 OPY      CA     CB     HBA     109.470    3.000
 OPY      CA     CB     CAD     111.000    3.000
 OPY      HB     CB     HBA     107.900    3.000
 OPY      HB     CB     CAD     109.470    3.000
 OPY      HBA    CB     CAD     109.470    3.000
 OPY      CB     CAD    HAD     109.470    3.000
 OPY      CB     CAD    HADA    109.470    3.000
 OPY      CB     CAD    NAA     109.470    3.000
 OPY      HAD    CAD    HADA    107.900    3.000
 OPY      HAD    CAD    NAA     109.470    3.000
 OPY      HADA   CAD    NAA     109.470    3.000
 OPY      CAD    NAA    HNAB    120.000    3.000
 OPY      CAD    NAA    HNAA    120.000    3.000
 OPY      HNAB   NAA    HNAA    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
 OPY      CONST_1  O      C      NAM    CAJ      180.000    0.000   0
 OPY      var_1    C      NAM    CAI    CAF      120.000   20.000   1
 OPY      var_2    NAM    CAI    CAF    CAE       60.000   20.000   3
 OPY      var_3    C      NAM    CAJ    CAG     -120.000   20.000   1
 OPY      var_4    NAM    CAJ    CAG    CAE      -60.000   20.000   3
 OPY      var_5    CAJ    CAG    CAE    CAF       60.000   20.000   3
 OPY      var_6    CAG    CAE    CAF    CAI      -60.000   20.000   3
 OPY      var_7    O      C      CA     CB        99.742   20.000   3
 OPY      var_8    C      CA     N      HN        60.001   20.000   1
 OPY      var_9    C      CA     CB     CAD      175.026   20.000   3
 OPY      var_10   CA     CB     CAD    NAA     -180.000   20.000   3
 OPY      var_11   CB     CAD    NAA    HNAA      56.058   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
 OPY      chir_01  CA     C      N      CB        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
 OPY      plan-1    C         0.020
 OPY      plan-1    O         0.020
 OPY      plan-1    CA        0.020
 OPY      plan-1    NAM       0.020
 OPY      plan-2    N         0.020
 OPY      plan-2    CA        0.020
 OPY      plan-2    HN        0.020
 OPY      plan-2    HNA       0.020
 OPY      plan-3    NAA       0.020
 OPY      plan-3    CAD       0.020
 OPY      plan-3    HNAA      0.020
 OPY      plan-3    HNAB      0.020
 OPY      plan-4    NAM       0.020
 OPY      plan-4    C         0.020
 OPY      plan-4    CAI       0.020
 OPY      plan-4    CAJ       0.020
# ------------------------------------------------------
