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
CPI      CPI '6-CARBOXYPIPERIDINE                 ' non-polymer        19   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPI
#
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
 CPI           OXT    O    OC       -0.500      0.000    0.000    0.000
 CPI           C      C    C         0.000     -1.042   -0.586   -0.369
 CPI           O      O    OC       -0.500     -0.976   -1.502   -1.219
 CPI           CA     C    CH1       0.000     -2.375   -0.188    0.209
 CPI           HA     H    H         0.000     -2.264    0.012    1.284
 CPI           N      N    NH1       0.000     -3.338   -1.278    0.011
 CPI           H      H    H         0.000     -3.130   -2.144   -0.466
 CPI           CB     C    CH2       0.000     -2.880    1.074   -0.495
 CPI           HB2    H    H         0.000     -2.977    0.882   -1.565
 CPI           HB3    H    H         0.000     -2.170    1.889   -0.335
 CPI           CG     C    CH2       0.000     -4.244    1.463    0.082
 CPI           HG2    H    H         0.000     -4.628    2.339   -0.446
 CPI           HG3    H    H         0.000     -4.140    1.696    1.143
 CPI           CD     C    CH2       0.000     -5.216    0.293   -0.094
 CPI           HD2    H    H         0.000     -5.351    0.088   -1.158
 CPI           HD3    H    H         0.000     -6.179    0.548    0.352
 CPI           CE     C    CH2       0.000     -4.644   -0.947    0.598
 CPI           HE3    H    H         0.000     -5.329   -1.787    0.462
 CPI           HE2    H    H         0.000     -4.524   -0.745    1.664
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
 CPI      OXT    n/a    C      START
 CPI      C      OXT    CA     .
 CPI      O      C      .      .
 CPI      CA     C      CB     .
 CPI      HA     CA     .      .
 CPI      N      CA     H      .
 CPI      H      N      .      .
 CPI      CB     CA     CG     .
 CPI      HB2    CB     .      .
 CPI      HB3    CB     .      .
 CPI      CG     CB     CD     .
 CPI      HG2    CG     .      .
 CPI      HG3    CG     .      .
 CPI      CD     CG     CE     .
 CPI      HD2    CD     .      .
 CPI      HD3    CD     .      .
 CPI      CE     CD     HE2    .
 CPI      HE3    CE     .      .
 CPI      HE2    CE     .      END
 CPI      N      CE     .    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
 CPI      N      CE        single      1.450    0.020
 CPI      N      CA        single      1.450    0.020
 CPI      H      N         single      1.010    0.020
 CPI      CE     CD        single      1.524    0.020
 CPI      HE2    CE        single      1.092    0.020
 CPI      HE3    CE        single      1.092    0.020
 CPI      CD     CG        single      1.524    0.020
 CPI      HD2    CD        single      1.092    0.020
 CPI      HD3    CD        single      1.092    0.020
 CPI      CG     CB        single      1.524    0.020
 CPI      HG2    CG        single      1.092    0.020
 CPI      HG3    CG        single      1.092    0.020
 CPI      CB     CA        single      1.524    0.020
 CPI      HB2    CB        single      1.092    0.020
 CPI      HB3    CB        single      1.092    0.020
 CPI      CA     C         single      1.500    0.020
 CPI      HA     CA        single      1.099    0.020
 CPI      O      C         deloc       1.250    0.020
 CPI      C      OXT       deloc       1.250    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
 CPI      OXT    C      O       123.000    3.000
 CPI      OXT    C      CA      118.500    3.000
 CPI      O      C      CA      118.500    3.000
 CPI      C      CA     HA      108.810    3.000
 CPI      C      CA     N       111.600    3.000
 CPI      C      CA     CB      109.470    3.000
 CPI      HA     CA     N       108.550    3.000
 CPI      HA     CA     CB      108.340    3.000
 CPI      N      CA     CB      110.000    3.000
 CPI      CA     N      H       118.500    3.000
 CPI      CA     N      CE      120.000    3.000
 CPI      H      N      CE      118.500    3.000
 CPI      CA     CB     HB2     109.470    3.000
 CPI      CA     CB     HB3     109.470    3.000
 CPI      CA     CB     CG      111.000    3.000
 CPI      HB2    CB     HB3     107.900    3.000
 CPI      HB2    CB     CG      109.470    3.000
 CPI      HB3    CB     CG      109.470    3.000
 CPI      CB     CG     HG2     109.470    3.000
 CPI      CB     CG     HG3     109.470    3.000
 CPI      CB     CG     CD      111.000    3.000
 CPI      HG2    CG     HG3     107.900    3.000
 CPI      HG2    CG     CD      109.470    3.000
 CPI      HG3    CG     CD      109.470    3.000
 CPI      CG     CD     HD2     109.470    3.000
 CPI      CG     CD     HD3     109.470    3.000
 CPI      CG     CD     CE      111.000    3.000
 CPI      HD2    CD     HD3     107.900    3.000
 CPI      HD2    CD     CE      109.470    3.000
 CPI      HD3    CD     CE      109.470    3.000
 CPI      CD     CE     HE3     109.470    3.000
 CPI      CD     CE     HE2     109.470    3.000
 CPI      CD     CE     N       112.000    3.000
 CPI      HE3    CE     HE2     107.900    3.000
 CPI      HE3    CE     N       109.470    3.000
 CPI      HE2    CE     N       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
 CPI      var_1    OXT    C      CA     CB        79.933   20.000   3
 CPI      var_2    C      CA     N      CE       180.000   20.000   3
 CPI      var_3    CA     N      CE     CD        60.000   20.000   3
 CPI      var_4    C      CA     CB     CG       180.000   20.000   3
 CPI      var_5    CA     CB     CG     CD       -60.000   20.000   3
 CPI      var_6    CB     CG     CD     CE        60.000   20.000   3
 CPI      var_7    CG     CD     CE     N        -60.000   20.000   3
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
 CPI      chir_01  CA     N      CB     C         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
 CPI      plan-1    N         0.020
 CPI      plan-1    CE        0.020
 CPI      plan-1    CA        0.020
 CPI      plan-1    H         0.020
 CPI      plan-2    C         0.020
 CPI      plan-2    CA        0.020
 CPI      plan-2    O         0.020
 CPI      plan-2    OXT       0.020
# ------------------------------------------------------
