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
IPG      IPG 'N-ISOPROPYL GLYCINE                 ' M-peptide          18   8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPG
#
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
 IPG           OXT    O    OC       -0.500      0.000    0.000    0.000
 IPG           C      C    C         0.000     -0.972    0.242    0.749
 IPG           O      O    OC       -0.500     -0.821    0.971    1.754
 IPG           CA     C    CH2       0.000     -2.325   -0.347    0.444
 IPG           HA1    H    H         0.000     -2.255   -1.437    0.444
 IPG           HA2    H    H         0.000     -2.657   -0.005   -0.538
 IPG           N      N    NH1       0.000     -3.288    0.082    1.465
 IPG           H      H    H         0.000     -3.100    0.678    2.259
 IPG           CN     C    CH1       0.000     -4.578   -0.523    1.110
 IPG           HCN    H    H         0.000     -4.405   -1.476    0.590
 IPG           CG2    C    CH3       0.000     -5.351    0.426    0.192
 IPG           HG23   H    H         0.000     -4.790    0.603   -0.689
 IPG           HG22   H    H         0.000     -6.282   -0.010   -0.066
 IPG           HG21   H    H         0.000     -5.520    1.344    0.692
 IPG           CG1    C    CH3       0.000     -5.391   -0.776    2.381
 IPG           HG13   H    H         0.000     -4.857   -1.433    3.018
 IPG           HG12   H    H         0.000     -5.559    0.141    2.882
 IPG           HG11   H    H         0.000     -6.321   -1.214    2.125
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
 IPG      OXT    n/a    C      START
 IPG      C      OXT    CA     .
 IPG      O      C      .      .
 IPG      CA     C      N      .
 IPG      HA1    CA     .      .
 IPG      HA2    CA     .      .
 IPG      N      CA     CN     .
 IPG      H      N      .      .
 IPG      CN     N      CG1    .
 IPG      HCN    CN     .      .
 IPG      CG2    CN     HG21   .
 IPG      HG23   CG2    .      .
 IPG      HG22   CG2    .      .
 IPG      HG21   CG2    .      .
 IPG      CG1    CN     HG11   .
 IPG      HG13   CG1    .      .
 IPG      HG12   CG1    .      .
 IPG      HG11   CG1    .      END
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
 IPG      N      CA        single      1.450    0.020
 IPG      CN     N         single      1.450    0.020
 IPG      H      N         single      1.010    0.020
 IPG      CA     C         single      1.510    0.020
 IPG      HA1    CA        single      1.092    0.020
 IPG      HA2    CA        single      1.092    0.020
 IPG      O      C         deloc       1.250    0.020
 IPG      C      OXT       deloc       1.250    0.020
 IPG      CG1    CN        single      1.524    0.020
 IPG      CG2    CN        single      1.524    0.020
 IPG      HCN    CN        single      1.099    0.020
 IPG      HG11   CG1       single      1.059    0.020
 IPG      HG12   CG1       single      1.059    0.020
 IPG      HG13   CG1       single      1.059    0.020
 IPG      HG21   CG2       single      1.059    0.020
 IPG      HG22   CG2       single      1.059    0.020
 IPG      HG23   CG2       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
 IPG      OXT    C      O       123.000    3.000
 IPG      OXT    C      CA      118.500    3.000
 IPG      O      C      CA      118.500    3.000
 IPG      C      CA     HA1     109.470    3.000
 IPG      C      CA     HA2     109.470    3.000
 IPG      C      CA     N       111.600    3.000
 IPG      HA1    CA     HA2     107.900    3.000
 IPG      HA1    CA     N       109.470    3.000
 IPG      HA2    CA     N       109.470    3.000
 IPG      CA     N      H       118.500    3.000
 IPG      CA     N      CN      120.000    3.000
 IPG      H      N      CN      118.500    3.000
 IPG      N      CN     HCN     108.550    3.000
 IPG      N      CN     CG2     110.000    3.000
 IPG      N      CN     CG1     110.000    3.000
 IPG      HCN    CN     CG2     108.340    3.000
 IPG      HCN    CN     CG1     108.340    3.000
 IPG      CG2    CN     CG1     111.000    3.000
 IPG      CN     CG2    HG23    109.470    3.000
 IPG      CN     CG2    HG22    109.470    3.000
 IPG      CN     CG2    HG21    109.470    3.000
 IPG      HG23   CG2    HG22    109.470    3.000
 IPG      HG23   CG2    HG21    109.470    3.000
 IPG      HG22   CG2    HG21    109.470    3.000
 IPG      CN     CG1    HG13    109.470    3.000
 IPG      CN     CG1    HG12    109.470    3.000
 IPG      CN     CG1    HG11    109.470    3.000
 IPG      HG13   CG1    HG12    109.470    3.000
 IPG      HG13   CG1    HG11    109.470    3.000
 IPG      HG12   CG1    HG11    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
 IPG      var_1    OXT    C      CA     N        179.954   20.000   3
 IPG      var_2    C      CA     N      CN       179.976   20.000   3
 IPG      var_3    CA     N      CN     CG1      150.032   20.000   3
 IPG      var_4    N      CN     CG2    HG21     -60.045   20.000   3
 IPG      var_5    N      CN     CG1    HG11    -179.965   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
 IPG      chir_01  CN     N      CG1    CG2       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
 IPG      plan-1    N         0.020
 IPG      plan-1    CA        0.020
 IPG      plan-1    CN        0.020
 IPG      plan-1    H         0.020
 IPG      plan-2    C         0.020
 IPG      plan-2    CA        0.020
 IPG      plan-2    O         0.020
 IPG      plan-2    OXT       0.020
# ------------------------------------------------------
