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
PKR      PKR '(2S)-1-methylpyrrolidine-2-carbaldeh' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PKR
#
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
 PKR           OXT    O    OC       -0.500      0.000    0.000    0.000
 PKR           C      C    C         0.000     -1.219    0.131   -0.250
 PKR           O      O    OC       -0.500     -1.584    0.680   -1.313
 PKR           CA     C    CH1       0.000     -2.247   -0.375    0.728
 PKR           HA     H    H         0.000     -1.925   -0.177    1.759
 PKR           CB     C    CH2       0.000     -2.491   -1.891    0.521
 PKR           HB2    H    H         0.000     -1.792   -2.519    1.078
 PKR           HB3    H    H         0.000     -2.486   -2.187   -0.530
 PKR           CG     C    CH2       0.000     -3.919   -2.062    1.101
 PKR           HG2    H    H         0.000     -3.921   -2.161    2.189
 PKR           HG3    H    H         0.000     -4.453   -2.906    0.660
 PKR           CD     C    CH2       0.000     -4.616   -0.745    0.701
 PKR           HD2    H    H         0.000     -5.274   -0.401    1.502
 PKR           HD3    H    H         0.000     -5.197   -0.881   -0.213
 PKR           N      N    NT        0.000     -3.559    0.257    0.468
 PKR           C6     C    CH3       0.000     -3.754    1.436    1.322
 PKR           HF     H    H         0.000     -4.699    1.869    1.116
 PKR           HE     H    H         0.000     -3.712    1.147    2.339
 PKR           HC     H    H         0.000     -2.991    2.144    1.124
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
 PKR      OXT    n/a    C      START
 PKR      C      OXT    CA     .
 PKR      O      C      .      .
 PKR      CA     C      CB     .
 PKR      HA     CA     .      .
 PKR      CB     CA     CG     .
 PKR      HB2    CB     .      .
 PKR      HB3    CB     .      .
 PKR      CG     CB     CD     .
 PKR      HG2    CG     .      .
 PKR      HG3    CG     .      .
 PKR      CD     CG     N      .
 PKR      HD2    CD     .      .
 PKR      HD3    CD     .      .
 PKR      N      CD     C6     .
 PKR      C6     N      HC     .
 PKR      HF     C6     .      .
 PKR      HE     C6     .      .
 PKR      HC     C6     .      END
 PKR      N      CA     .    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
 PKR      N      CA        single      1.469    0.020
 PKR      CB     CA        single      1.524    0.020
 PKR      HA     CA        single      1.099    0.020
 PKR      CA     C         single      1.500    0.020
 PKR      C      OXT       deloc       1.250    0.020
 PKR      O      C         deloc       1.250    0.020
 PKR      HB2    CB        single      1.092    0.020
 PKR      HB3    CB        single      1.092    0.020
 PKR      CG     CB        single      1.524    0.020
 PKR      HG2    CG        single      1.092    0.020
 PKR      HG3    CG        single      1.092    0.020
 PKR      N      CD        single      1.469    0.020
 PKR      CD     CG        single      1.524    0.020
 PKR      HD2    CD        single      1.092    0.020
 PKR      HD3    CD        single      1.092    0.020
 PKR      C6     N         single      1.469    0.020
 PKR      HC     C6        single      1.059    0.020
 PKR      HE     C6        single      1.059    0.020
 PKR      HF     C6        single      1.059    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
 PKR      OXT    C      O       123.000    3.000
 PKR      OXT    C      CA      118.500    3.000
 PKR      O      C      CA      118.500    3.000
 PKR      C      CA     HA      108.810    3.000
 PKR      C      CA     CB      109.470    3.000
 PKR      C      CA     N       109.500    3.000
 PKR      HA     CA     CB      108.340    3.000
 PKR      HA     CA     N       109.500    3.000
 PKR      CB     CA     N       109.500    3.000
 PKR      CA     CB     HB2     109.470    3.000
 PKR      CA     CB     HB3     109.470    3.000
 PKR      CA     CB     CG      111.000    3.000
 PKR      HB2    CB     HB3     107.900    3.000
 PKR      HB2    CB     CG      109.470    3.000
 PKR      HB3    CB     CG      109.470    3.000
 PKR      CB     CG     HG2     109.470    3.000
 PKR      CB     CG     HG3     109.470    3.000
 PKR      CB     CG     CD      111.000    3.000
 PKR      HG2    CG     HG3     107.900    3.000
 PKR      HG2    CG     CD      109.470    3.000
 PKR      HG3    CG     CD      109.470    3.000
 PKR      CG     CD     HD2     109.470    3.000
 PKR      CG     CD     HD3     109.470    3.000
 PKR      CG     CD     N       109.470    3.000
 PKR      HD2    CD     HD3     107.900    3.000
 PKR      HD2    CD     N       109.470    3.000
 PKR      HD3    CD     N       109.470    3.000
 PKR      CD     N      C6      109.470    3.000
 PKR      CD     N      CA      109.470    3.000
 PKR      C6     N      CA      109.470    3.000
 PKR      N      C6     HF      109.470    3.000
 PKR      N      C6     HE      109.470    3.000
 PKR      N      C6     HC      109.470    3.000
 PKR      HF     C6     HE      109.470    3.000
 PKR      HF     C6     HC      109.470    3.000
 PKR      HE     C6     HC      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
 PKR      var_1    OXT    C      CA     CB       -83.136   20.000   3
 PKR      var_2    C      CA     CB     CG      -150.000   20.000   3
 PKR      var_3    CA     CB     CG     CD        30.000   20.000   3
 PKR      var_4    CB     CG     CD     N        -30.000   20.000   3
 PKR      var_5    CG     CD     N      C6      -120.000   20.000   1
 PKR      var_6    CD     N      CA     C        150.000   20.000   1
 PKR      var_7    CD     N      C6     HC      -179.151   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
 PKR      chir_01  N      CA     CD     C6        negativ
 PKR      chir_02  CA     N      C      CB        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
 PKR      plan-1    C         0.020
 PKR      plan-1    CA        0.000
 PKR      plan-1    O         0.000
 PKR      plan-1    OXT       0.000
# ------------------------------------------------------
