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
GHG      GHG '(2S,4S)-2,5-diamino-4-hydroxy-5-oxop' peptide            20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GHG
#
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
 GHG           N      N    NH2       0.000      0.000    0.000    0.000
 GHG           HN1    H    H         0.000      0.876    0.312   -0.402
 GHG           HN2    H    H         0.000     -0.224    0.249    0.956
 GHG           CA     C    CH1       0.000     -0.936   -0.805   -0.796
 GHG           HA     H    H         0.000     -1.027   -1.807   -0.353
 GHG           CB     C    CH2       0.000     -2.307   -0.126   -0.811
 GHG           HB2    H    H         0.000     -2.978   -0.676   -1.476
 GHG           HB3    H    H         0.000     -2.201    0.899   -1.171
 GHG           CG     C    CH1       0.000     -2.886   -0.115    0.605
 GHG           HG     H    H         0.000     -2.170    0.359    1.290
 GHG           OG1    O    OH1       0.000     -3.134   -1.458    1.028
 GHG           HG1    H    H         0.000     -3.764   -1.874    0.425
 GHG           CD     C    C         0.000     -4.179    0.659    0.614
 GHG           OE1    O    O         0.000     -5.223    0.095    0.861
 GHG           NE2    N    NH2       0.000     -4.174    1.981    0.346
 GHG           HE22   H    H         0.000     -3.304    2.457    0.138
 GHG           HE21   H    H         0.000     -5.040    2.507    0.350
 GHG           C      C    C         0.000     -0.420   -0.925   -2.207
 GHG           O      O    OC       -0.500      0.421   -0.105   -2.637
 GHG           OXT    O    OC       -0.500     -0.832   -1.845   -2.947
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
 GHG      N      n/a    CA     START
 GHG      HN1    N      .      .
 GHG      HN2    N      .      .
 GHG      CA     N      C      .
 GHG      HA     CA     .      .
 GHG      CB     CA     CG     .
 GHG      HB2    CB     .      .
 GHG      HB3    CB     .      .
 GHG      CG     CB     CD     .
 GHG      HG     CG     .      .
 GHG      OG1    CG     HG1    .
 GHG      HG1    OG1    .      .
 GHG      CD     CG     NE2    .
 GHG      OE1    CD     .      .
 GHG      NE2    CD     HE21   .
 GHG      HE22   NE2    .      .
 GHG      HE21   NE2    .      .
 GHG      C      CA     .      END
 GHG      O      C      .      .
 GHG      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
 GHG      CA     N         single      1.450    0.020
 GHG      C      CA        single      1.500    0.020
 GHG      CB     CA        single      1.524    0.020
 GHG      HA     CA        single      1.099    0.020
 GHG      O      C         deloc       1.250    0.020
 GHG      CG     CB        single      1.524    0.020
 GHG      HB2    CB        single      1.092    0.020
 GHG      HB3    CB        single      1.092    0.020
 GHG      OG1    CG        single      1.432    0.020
 GHG      CD     CG        single      1.500    0.020
 GHG      HG     CG        single      1.099    0.020
 GHG      HG1    OG1       single      0.967    0.020
 GHG      OE1    CD        double      1.220    0.020
 GHG      NE2    CD        single      1.332    0.020
 GHG      OXT    C         deloc       1.250    0.020
 GHG      HN1    N         single      1.010    0.020
 GHG      HN2    N         single      1.010    0.020
 GHG      HE21   NE2       single      1.010    0.020
 GHG      HE22   NE2       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
 GHG      HN1    N      HN2     120.000    3.000
 GHG      HN1    N      CA      120.000    3.000
 GHG      HN2    N      CA      120.000    3.000
 GHG      N      CA     HA      109.470    3.000
 GHG      N      CA     CB      109.470    3.000
 GHG      N      CA     C       109.470    3.000
 GHG      HA     CA     CB      108.340    3.000
 GHG      HA     CA     C       108.810    3.000
 GHG      CB     CA     C       109.470    3.000
 GHG      CA     CB     HB2     109.470    3.000
 GHG      CA     CB     HB3     109.470    3.000
 GHG      CA     CB     CG      111.000    3.000
 GHG      HB2    CB     HB3     107.900    3.000
 GHG      HB2    CB     CG      109.470    3.000
 GHG      HB3    CB     CG      109.470    3.000
 GHG      CB     CG     HG      108.340    3.000
 GHG      CB     CG     OG1     109.470    3.000
 GHG      CB     CG     CD      109.470    3.000
 GHG      HG     CG     OG1     109.470    3.000
 GHG      HG     CG     CD      108.810    3.000
 GHG      OG1    CG     CD      109.470    3.000
 GHG      CG     OG1    HG1     109.470    3.000
 GHG      CG     CD     OE1     120.500    3.000
 GHG      CG     CD     NE2     120.000    3.000
 GHG      OE1    CD     NE2     123.000    3.000
 GHG      CD     NE2    HE22    120.000    3.000
 GHG      CD     NE2    HE21    120.000    3.000
 GHG      HE22   NE2    HE21    120.000    3.000
 GHG      CA     C      O       118.500    3.000
 GHG      CA     C      OXT     118.500    3.000
 GHG      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
 GHG      var_1    HN2    N      CA     C        175.000   20.000   1
 GHG      var_2    N      CA     CB     CG       -65.024   20.000   3
 GHG      var_3    CA     CB     CG     CD       175.020   20.000   3
 GHG      var_4    CB     CG     OG1    HG1      -60.018   20.000   1
 GHG      var_5    CB     CG     CD     NE2      -65.010   20.000   3
 GHG      CONST_1  CG     CD     NE2    HE21     180.000    0.000   0
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
 GHG      chir_01  CA     N      C      CB        positiv
 GHG      chir_02  CG     CB     OG1    CD        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
 GHG      plan-1    N         0.020
 GHG      plan-1    CA        0.020
 GHG      plan-1    HN1       0.020
 GHG      plan-1    HN2       0.020
 GHG      plan-2    C         0.020
 GHG      plan-2    CA        0.020
 GHG      plan-2    O         0.020
 GHG      plan-2    OXT       0.020
 GHG      plan-3    CD        0.020
 GHG      plan-3    CG        0.020
 GHG      plan-3    OE1       0.020
 GHG      plan-3    NE2       0.020
 GHG      plan-3    HE22      0.020
 GHG      plan-3    HE21      0.020
 GHG      plan-4    NE2       0.020
 GHG      plan-4    CD        0.020
 GHG      plan-4    HE21      0.020
 GHG      plan-4    HE22      0.020
# ------------------------------------------------------
