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
CGA      CGA 'CARBOXYMETHYLATED GLUTAMIC ACID     ' peptide            23  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CGA
#
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
 CGA           N      N    NH2       0.000      0.000    0.000    0.000
 CGA           HN1    H    H         0.000      0.900   -0.168   -0.434
 CGA           HN2    H    H         0.000     -0.458    0.893   -0.137
 CGA           CA     C    CH1       0.000     -0.634   -1.041    0.820
 CGA           HA     H    H         0.000     -0.703   -0.697    1.861
 CGA           CB     C    CH2       0.000     -2.039   -1.327    0.284
 CGA           HB1    H    H         0.000     -2.476   -2.161    0.836
 CGA           HB2    H    H         0.000     -1.978   -1.584   -0.776
 CGA           CG     C    CH2       0.000     -2.914   -0.083    0.459
 CGA           HG1    H    H         0.000     -2.475    0.751   -0.092
 CGA           HG2    H    H         0.000     -2.973    0.173    1.519
 CGA           CD     C    C         0.000     -4.297   -0.364   -0.069
 CGA           OE1    O    O        -0.500     -4.566   -1.485   -0.553
 CGA           OE2    O    O2       -0.500     -5.177    0.524   -0.022
 CGA           C2     C    CH2       0.000     -6.573    0.319   -0.527
 CGA           H21    H    H         0.000     -7.010   -0.517    0.024
 CGA           H22    H    H         0.000     -6.512    0.062   -1.586
 CGA           C1     C    C         0.000     -7.436    1.543   -0.353
 CGA           O1     O    OC       -0.500     -6.957    2.576    0.165
 CGA           O2     O    OC       -0.500     -8.629    1.526   -0.728
 CGA           C      C    C         0.000      0.191   -2.300    0.760
 CGA           O      O    OC       -0.500      1.003   -2.472   -0.176
 CGA           OXT    O    OC       -0.500      0.065   -3.174    1.646
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
 CGA      N      n/a    CA     START
 CGA      HN1    N      .      .
 CGA      HN2    N      .      .
 CGA      CA     N      C      .
 CGA      HA     CA     .      .
 CGA      CB     CA     CG     .
 CGA      HB1    CB     .      .
 CGA      HB2    CB     .      .
 CGA      CG     CB     CD     .
 CGA      HG1    CG     .      .
 CGA      HG2    CG     .      .
 CGA      CD     CG     OE2    .
 CGA      OE1    CD     .      .
 CGA      OE2    CD     C2     .
 CGA      C2     OE2    C1     .
 CGA      H21    C2     .      .
 CGA      H22    C2     .      .
 CGA      C1     C2     O2     .
 CGA      O1     C1     .      .
 CGA      O2     C1     .      .
 CGA      C      CA     .      END
 CGA      O      C      .      .
 CGA      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
 CGA      CA     N         single      1.450    0.020
 CGA      C      CA        single      1.500    0.020
 CGA      CB     CA        single      1.524    0.020
 CGA      HA     CA        single      1.099    0.020
 CGA      O      C         deloc       1.250    0.020
 CGA      OXT    C         deloc       1.250    0.020
 CGA      CG     CB        single      1.524    0.020
 CGA      HB1    CB        single      1.092    0.020
 CGA      HB2    CB        single      1.092    0.020
 CGA      CD     CG        single      1.510    0.020
 CGA      HG1    CG        single      1.092    0.020
 CGA      HG2    CG        single      1.092    0.020
 CGA      OE1    CD        deloc       1.220    0.020
 CGA      OE2    CD        deloc       1.454    0.020
 CGA      C2     OE2       single      1.426    0.020
 CGA      C1     C2        single      1.510    0.020
 CGA      O1     C1        deloc       1.250    0.020
 CGA      O2     C1        deloc       1.250    0.020
 CGA      H21    C2        single      1.092    0.020
 CGA      H22    C2        single      1.092    0.020
 CGA      HN1    N         single      1.010    0.020
 CGA      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
 CGA      HN1    N      HN2     120.000    3.000
 CGA      HN1    N      CA      120.000    3.000
 CGA      HN2    N      CA      120.000    3.000
 CGA      N      CA     HA      109.470    3.000
 CGA      N      CA     CB      109.470    3.000
 CGA      N      CA     C       109.470    3.000
 CGA      HA     CA     CB      108.340    3.000
 CGA      HA     CA     C       108.810    3.000
 CGA      CB     CA     C       109.470    3.000
 CGA      CA     CB     HB1     109.470    3.000
 CGA      CA     CB     HB2     109.470    3.000
 CGA      CA     CB     CG      111.000    3.000
 CGA      HB1    CB     HB2     107.900    3.000
 CGA      HB1    CB     CG      109.470    3.000
 CGA      HB2    CB     CG      109.470    3.000
 CGA      CB     CG     HG1     109.470    3.000
 CGA      CB     CG     HG2     109.470    3.000
 CGA      CB     CG     CD      109.470    3.000
 CGA      HG1    CG     HG2     107.900    3.000
 CGA      HG1    CG     CD      109.470    3.000
 CGA      HG2    CG     CD      109.470    3.000
 CGA      CG     CD     OE1     120.500    3.000
 CGA      CG     CD     OE2     120.000    3.000
 CGA      OE1    CD     OE2     119.000    3.000
 CGA      CD     OE2    C2      120.000    3.000
 CGA      OE2    C2     H21     109.470    3.000
 CGA      OE2    C2     H22     109.470    3.000
 CGA      OE2    C2     C1      109.470    3.000
 CGA      H21    C2     H22     107.900    3.000
 CGA      H21    C2     C1      109.470    3.000
 CGA      H22    C2     C1      109.470    3.000
 CGA      C2     C1     O1      118.500    3.000
 CGA      C2     C1     O2      118.500    3.000
 CGA      O1     C1     O2      123.000    3.000
 CGA      CA     C      O       118.500    3.000
 CGA      CA     C      OXT     118.500    3.000
 CGA      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
 CGA      var_1    HN2    N      CA     C        175.000   20.000   1
 CGA      var_2    N      CA     CB     CG       -64.986   20.000   3
 CGA      var_3    CA     CB     CG     CD       179.984   20.000   3
 CGA      var_4    CB     CG     CD     OE2      179.963   20.000   3
 CGA      var_5    CG     CD     OE2    C2      -179.994   20.000   1
 CGA      var_6    CD     OE2    C2     C1       179.989   20.000   1
 CGA      var_7    OE2    C2     C1     O2      -179.999   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
 CGA      chir_01  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
 CGA      plan-1    N         0.020
 CGA      plan-1    CA        0.020
 CGA      plan-1    HN1       0.020
 CGA      plan-1    HN2       0.020
 CGA      plan-2    C         0.020
 CGA      plan-2    CA        0.020
 CGA      plan-2    O         0.020
 CGA      plan-2    OXT       0.020
 CGA      plan-3    CD        0.020
 CGA      plan-3    CG        0.020
 CGA      plan-3    OE1       0.020
 CGA      plan-3    OE2       0.020
 CGA      plan-4    C1        0.020
 CGA      plan-4    C2        0.020
 CGA      plan-4    O1        0.020
 CGA      plan-4    O2        0.020
# ------------------------------------------------------
