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
MCG      MCG '(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGL' peptide            24  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCG
#
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
 MCG           N      N    NH2       0.000      0.000    0.000    0.000
 MCG           HN1    H    H         0.000      0.512   -0.726   -0.483
 MCG           HN2    H    H         0.000      0.019    0.947   -0.353
 MCG           CA     C    CT        0.000     -0.769   -0.320    1.211
 MCG           CM     C    CH3       0.000     -0.155    0.404    2.410
 MCG           HM3    H    H         0.000      0.849    0.093    2.536
 MCG           HM2    H    H         0.000     -0.181    1.450    2.243
 MCG           HM1    H    H         0.000     -0.708    0.174    3.284
 MCG           CB     C    CR6       0.000     -2.197    0.125    1.030
 MCG           CG2    C    CR16      0.000     -2.941    0.509    2.131
 MCG           HG2    H    H         0.000     -2.498    0.485    3.119
 MCG           CD2    C    CR16      0.000     -4.248    0.923    1.973
 MCG           HD2    H    H         0.000     -4.826    1.233    2.835
 MCG           CE     C    CR6       0.000     -4.822    0.942    0.701
 MCG           CZ     C    C         0.000     -6.221    1.379    0.525
 MCG           OH1    O    OC       -0.500     -6.733    1.394   -0.616
 MCG           OH2    O    OC       -0.500     -6.896    1.732    1.518
 MCG           CD1    C    CR16      0.000     -4.067    0.547   -0.405
 MCG           HD1    H    H         0.000     -4.506    0.559   -1.395
 MCG           CG1    C    CR16      0.000     -2.759    0.140   -0.233
 MCG           HG1    H    H         0.000     -2.172   -0.168   -1.089
 MCG           C      C    C         0.000     -0.731   -1.808    1.448
 MCG           O      O    OC       -0.500     -1.692   -2.374    2.015
 MCG           OXT    O    OC       -0.500      0.260   -2.476    1.080
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
 MCG      N      n/a    CA     START
 MCG      HN1    N      .      .
 MCG      HN2    N      .      .
 MCG      CA     N      C      .
 MCG      CM     CA     HM1    .
 MCG      HM3    CM     .      .
 MCG      HM2    CM     .      .
 MCG      HM1    CM     .      .
 MCG      CB     CA     CG2    .
 MCG      CG2    CB     CD2    .
 MCG      HG2    CG2    .      .
 MCG      CD2    CG2    CE     .
 MCG      HD2    CD2    .      .
 MCG      CE     CD2    CD1    .
 MCG      CZ     CE     OH2    .
 MCG      OH1    CZ     .      .
 MCG      OH2    CZ     .      .
 MCG      CD1    CE     CG1    .
 MCG      HD1    CD1    .      .
 MCG      CG1    CD1    HG1    .
 MCG      HG1    CG1    .      .
 MCG      C      CA     .      END
 MCG      O      C      .      .
 MCG      OXT    C      .      .
 MCG      CB     CG1    .    ADD
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
 MCG      CA     N         single      1.462    0.020
 MCG      C      CA        single      1.507    0.020
 MCG      CB     CA        single      1.500    0.020
 MCG      CM     CA        single      1.524    0.020
 MCG      O      C         deloc       1.250    0.020
 MCG      OXT    C         deloc       1.250    0.020
 MCG      CB     CG1       double      1.390    0.020
 MCG      CG2    CB        single      1.390    0.020
 MCG      CG1    CD1       single      1.390    0.020
 MCG      HG1    CG1       single      1.083    0.020
 MCG      CD2    CG2       double      1.390    0.020
 MCG      HG2    CG2       single      1.083    0.020
 MCG      CD1    CE        double      1.390    0.020
 MCG      HD1    CD1       single      1.083    0.020
 MCG      CE     CD2       single      1.390    0.020
 MCG      HD2    CD2       single      1.083    0.020
 MCG      CZ     CE        single      1.500    0.020
 MCG      OH2    CZ        deloc       1.250    0.020
 MCG      OH1    CZ        deloc       1.250    0.020
 MCG      HM1    CM        single      1.059    0.020
 MCG      HM2    CM        single      1.059    0.020
 MCG      HM3    CM        single      1.059    0.020
 MCG      HN1    N         single      1.010    0.020
 MCG      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
 MCG      HN1    N      HN2     120.000    3.000
 MCG      HN1    N      CA      120.000    3.000
 MCG      HN2    N      CA      120.000    3.000
 MCG      N      CA     CB      109.500    3.000
 MCG      N      CA     CM      109.500    3.000
 MCG      N      CA     C       109.500    3.000
 MCG      CB     CA     CM      109.500    3.000
 MCG      CB     CA     C       109.500    3.000
 MCG      CM     CA     C       109.470    3.000
 MCG      CA     CB     CG2     120.000    3.000
 MCG      CA     CB     CG1     120.000    3.000
 MCG      CG2    CB     CG1     120.000    3.000
 MCG      CB     CG2    HG2     120.000    3.000
 MCG      CB     CG2    CD2     120.000    3.000
 MCG      HG2    CG2    CD2     120.000    3.000
 MCG      CG2    CD2    HD2     120.000    3.000
 MCG      CG2    CD2    CE      120.000    3.000
 MCG      HD2    CD2    CE      120.000    3.000
 MCG      CD2    CE     CZ      120.000    3.000
 MCG      CD2    CE     CD1     120.000    3.000
 MCG      CZ     CE     CD1     120.000    3.000
 MCG      CE     CZ     OH1     120.000    3.000
 MCG      CE     CZ     OH2     120.000    3.000
 MCG      OH1    CZ     OH2     123.000    3.000
 MCG      CE     CD1    HD1     120.000    3.000
 MCG      CE     CD1    CG1     120.000    3.000
 MCG      HD1    CD1    CG1     120.000    3.000
 MCG      CD1    CG1    HG1     120.000    3.000
 MCG      CD1    CG1    CB      120.000    3.000
 MCG      HG1    CG1    CB      120.000    3.000
 MCG      CA     CM     HM3     109.470    3.000
 MCG      CA     CM     HM2     109.470    3.000
 MCG      CA     CM     HM1     109.470    3.000
 MCG      HM3    CM     HM2     109.470    3.000
 MCG      HM3    CM     HM1     109.470    3.000
 MCG      HM2    CM     HM1     109.470    3.000
 MCG      CA     C      O       118.500    3.000
 MCG      CA     C      OXT     118.500    3.000
 MCG      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
 MCG      var_1    HN2    N      CA     C        175.000   20.000   1
 MCG      var_2    N      CA     CB     CG2     -150.340   20.000   1
 MCG      CONST_1  CA     CB     CG1    CD1      180.000    0.000   0
 MCG      CONST_2  CA     CB     CG2    CD2      180.000    0.000   0
 MCG      CONST_3  CB     CG2    CD2    CE         0.000    0.000   0
 MCG      CONST_4  CG2    CD2    CE     CD1        0.000    0.000   0
 MCG      var_3    CD2    CE     CZ     OH2       -0.059   20.000   1
 MCG      CONST_5  CD2    CE     CD1    CG1        0.000    0.000   0
 MCG      CONST_6  CE     CD1    CG1    CB         0.000    0.000   0
 MCG      var_4    N      CA     CM     HM1     -179.947   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
 MCG      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
 MCG      plan-1    N         0.020
 MCG      plan-1    CA        0.020
 MCG      plan-1    HN1       0.020
 MCG      plan-1    HN2       0.020
 MCG      plan-2    C         0.020
 MCG      plan-2    CA        0.020
 MCG      plan-2    O         0.020
 MCG      plan-2    OXT       0.020
 MCG      plan-3    CB        0.020
 MCG      plan-3    CA        0.020
 MCG      plan-3    CG1       0.020
 MCG      plan-3    CG2       0.020
 MCG      plan-3    CD1       0.020
 MCG      plan-3    CD2       0.020
 MCG      plan-3    CE        0.020
 MCG      plan-3    HG1       0.020
 MCG      plan-3    HG2       0.020
 MCG      plan-3    HD1       0.020
 MCG      plan-3    HD2       0.020
 MCG      plan-3    CZ        0.020
 MCG      plan-4    CZ        0.020
 MCG      plan-4    CE        0.020
 MCG      plan-4    OH2       0.020
 MCG      plan-4    OH1       0.020
# ------------------------------------------------------
