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
CGU      CGU 'GAMMA-CARBOXY-GLUTAMIC ACID         ' peptide            19  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGU
#
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
 CGU           N      N    NH2       0.000      0.000    0.000    0.000
 CGU           HN1    H    H         0.000      0.947   -0.317    0.170
 CGU           HN2    H    H         0.000     -0.174    0.986   -0.153
 CGU           CA     C    CH1       0.000     -1.110   -0.961   -0.024
 CGU           HA     H    H         0.000     -1.792   -0.753    0.812
 CGU           CB     C    CH2       0.000     -1.869   -0.828   -1.345
 CGU           HB2    H    H         0.000     -2.694   -1.544   -1.363
 CGU           HB3    H    H         0.000     -1.191   -1.035   -2.176
 CGU           CG     C    CH1       0.000     -2.421    0.592   -1.477
 CGU           HG     H    H         0.000     -1.590    1.310   -1.459
 CGU           CD1    C    C         0.000     -3.168    0.722   -2.779
 CGU           OE12   O    OC       -0.500     -3.703    1.810   -3.087
 CGU           OE11   O    OC       -0.500     -3.255   -0.259   -3.550
 CGU           CD2    C    C         0.000     -3.355    0.876   -0.330
 CGU           OE21   O    OC       -0.500     -3.567   -0.001    0.536
 CGU           OE22   O    OC       -0.500     -3.921    1.989   -0.245
 CGU           C      C    C         0.000     -0.567   -2.360    0.107
 CGU           O      O    OC       -0.500      0.572   -2.632   -0.334
 CGU           OXT    O    OC       -0.500     -1.255   -3.250    0.654
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
 CGU      N      n/a    CA     START
 CGU      HN1    N      .      .
 CGU      HN2    N      .      .
 CGU      CA     N      C      .
 CGU      HA     CA     .      .
 CGU      CB     CA     CG     .
 CGU      HB2    CB     .      .
 CGU      HB3    CB     .      .
 CGU      CG     CB     CD2    .
 CGU      HG     CG     .      .
 CGU      CD1    CG     OE11   .
 CGU      OE12   CD1    .      .
 CGU      OE11   CD1    .      .
 CGU      CD2    CG     OE22   .
 CGU      OE21   CD2    .      .
 CGU      OE22   CD2    .      .
 CGU      C      CA     .      END
 CGU      O      C      .      .
 CGU      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
 CGU      CA     N         single      1.450    0.020
 CGU      C      CA        single      1.500    0.020
 CGU      CB     CA        single      1.524    0.020
 CGU      HA     CA        single      1.099    0.020
 CGU      O      C         deloc       1.250    0.020
 CGU      OXT    C         deloc       1.250    0.020
 CGU      CG     CB        single      1.524    0.020
 CGU      HB2    CB        single      1.092    0.020
 CGU      HB3    CB        single      1.092    0.020
 CGU      CD1    CG        single      1.500    0.020
 CGU      CD2    CG        single      1.500    0.020
 CGU      HG     CG        single      1.099    0.020
 CGU      OE11   CD1       deloc       1.250    0.020
 CGU      OE12   CD1       deloc       1.250    0.020
 CGU      OE21   CD2       deloc       1.250    0.020
 CGU      OE22   CD2       deloc       1.250    0.020
 CGU      HN1    N         single      1.010    0.020
 CGU      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
 CGU      HN1    N      HN2     120.000    3.000
 CGU      HN1    N      CA      120.000    3.000
 CGU      HN2    N      CA      120.000    3.000
 CGU      N      CA     HA      109.470    3.000
 CGU      N      CA     CB      109.470    3.000
 CGU      N      CA     C       109.470    3.000
 CGU      HA     CA     CB      108.340    3.000
 CGU      HA     CA     C       108.810    3.000
 CGU      CB     CA     C       109.470    3.000
 CGU      CA     CB     HB2     109.470    3.000
 CGU      CA     CB     HB3     109.470    3.000
 CGU      CA     CB     CG      111.000    3.000
 CGU      HB2    CB     HB3     107.900    3.000
 CGU      HB2    CB     CG      109.470    3.000
 CGU      HB3    CB     CG      109.470    3.000
 CGU      CB     CG     HG      108.340    3.000
 CGU      CB     CG     CD1     109.470    3.000
 CGU      CB     CG     CD2     109.470    3.000
 CGU      HG     CG     CD1     108.810    3.000
 CGU      HG     CG     CD2     108.810    3.000
 CGU      CD1    CG     CD2     111.000    3.000
 CGU      CG     CD1    OE12    118.500    3.000
 CGU      CG     CD1    OE11    118.500    3.000
 CGU      OE12   CD1    OE11    123.000    3.000
 CGU      CG     CD2    OE21    118.500    3.000
 CGU      CG     CD2    OE22    118.500    3.000
 CGU      OE21   CD2    OE22    123.000    3.000
 CGU      CA     C      O       118.500    3.000
 CGU      CA     C      OXT     118.500    3.000
 CGU      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
 CGU      var_1    HN2    N      CA     C        175.000   20.000   1
 CGU      var_2    N      CA     CB     CG       -59.979   20.000   3
 CGU      var_3    CA     CB     CG     CD2      -59.950   20.000   3
 CGU      var_4    CB     CG     CD1    OE11       0.130   20.000   3
 CGU      var_5    CB     CG     CD2    OE22    -179.978   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
 CGU      chir_01  CA     N      C      CB        positiv
 CGU      chir_02  CG     CB     CD1    CD2       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
 CGU      plan-1    N         0.020
 CGU      plan-1    CA        0.020
 CGU      plan-1    HN1       0.020
 CGU      plan-1    HN2       0.020
 CGU      plan-2    C         0.020
 CGU      plan-2    CA        0.020
 CGU      plan-2    O         0.020
 CGU      plan-2    OXT       0.020
 CGU      plan-3    CD1       0.020
 CGU      plan-3    CG        0.020
 CGU      plan-3    OE11      0.020
 CGU      plan-3    OE12      0.020
 CGU      plan-4    CD2       0.020
 CGU      plan-4    CG        0.020
 CGU      plan-4    OE21      0.020
 CGU      plan-4    OE22      0.020
# ------------------------------------------------------
