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
LPG      LPG 'L-PROPARGYLGLYCINE                  ' peptide            11   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPG
#
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
 LPG           N      N    NH2       0.000      0.000    0.000    0.000
 LPG           HN1    H    H         0.000      0.353   -0.495    0.810
 LPG           HN2    H    H         0.000      0.322    0.941   -0.190
 LPG           CA     C    CH1       0.000     -0.968   -0.641   -0.890
 LPG           HCA    H    H         0.000     -1.927   -0.108   -0.828
 LPG           CB     C    CSP       0.000     -0.485   -0.612   -2.277
 LPG           CG     C    CSP1      0.000     -0.094   -0.584   -3.412
 LPG           HCG    H    H         0.000      0.218   -0.561   -4.320
 LPG           C      C    C         0.000     -1.158   -2.071   -0.422
 LPG           O      O    OC       -0.500     -0.545   -2.615    0.523
 LPG           OXT    O    OC       -0.500     -2.021   -2.672   -1.099
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
 LPG      N      n/a    CA     START
 LPG      HN1    N      .      .
 LPG      HN2    N      .      .
 LPG      CA     N      C      .
 LPG      HCA    CA     .      .
 LPG      CB     CA     CG     .
 LPG      CG     CB     HCG    .
 LPG      HCG    CG     .      .
 LPG      C      CA     .      END
 LPG      O      C      .      .
 LPG      OXT    C      .      .
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
 LPG      CB     CA        single      1.470    0.020
 LPG      CG     CB        triple      1.278    0.020
 LPG      O      C         deloc       1.250    0.020
 LPG      OXT    C         deloc       1.250    0.020
 LPG      C      CA        single      1.500    0.020
 LPG      CA     N         single      1.450    0.020
 LPG      HCA    CA        single      1.099    0.020
 LPG      HCG    CG        single      1.022    0.020
 LPG      HN1    N         single      1.010    0.020
 LPG      HN2    N         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
 LPG      HN1    N      HN2     120.000    3.000
 LPG      HN1    N      CA      120.000    3.000
 LPG      HN2    N      CA      120.000    3.000
 LPG      N      CA     HCA     109.470    3.000
 LPG      N      CA     CB      109.500    3.000
 LPG      N      CA     C       109.470    3.000
 LPG      HCA    CA     CB      109.500    3.000
 LPG      HCA    CA     C       108.810    3.000
 LPG      CB     CA     C       109.500    3.000
 LPG      CA     CB     CG      180.000    3.000
 LPG      CB     CG     HCG     179.952    3.000
 LPG      CA     C      O       118.500    3.000
 LPG      CA     C      OXT     118.500    3.000
 LPG      O      C      OXT     123.000    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
 LPG      var_1    HN2    N      CA     C        175.000   20.000   1
 LPG      var_2    N      CA     CB     CG      -107.436   20.000   1
 LPG      var_3    CA     CB     CG     HCG     -108.789   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
 LPG      chir_01  CA     CB     C      N         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
 LPG      plan-1    C         0.020
 LPG      plan-1    O         0.020
 LPG      plan-1    OXT       0.020
 LPG      plan-1    CA        0.020
 LPG      plan-2    N         0.020
 LPG      plan-2    CA        0.020
 LPG      plan-2    HN1       0.020
 LPG      plan-2    HN2       0.020
# ------------------------------------------------------
