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
MEA      MEA 'N-METHYLPHENYLALANINE               ' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEA
#
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
 MEA           OXT    O    OC       -0.500      0.000    0.000    0.000
 MEA           C      C    C         0.000     -0.774   -0.968    0.170
 MEA           O      O    OC       -0.500     -0.330   -2.059    0.589
 MEA           CA     C    CH1       0.000     -2.244   -0.819   -0.131
 MEA           HA     H    H         0.000     -2.377   -0.555   -1.190
 MEA           N      N    NH1       0.000     -2.932   -2.086    0.148
 MEA           H      H    H         0.000     -3.397   -2.305    1.017
 MEA           C1     C    CH3       0.000     -2.853   -2.993   -1.005
 MEA           HC3    H    H         0.000     -3.356   -3.899   -0.782
 MEA           HC2    H    H         0.000     -3.308   -2.539   -1.849
 MEA           HC1    H    H         0.000     -1.837   -3.202   -1.226
 MEA           CB     C    CH2       0.000     -2.834    0.286    0.747
 MEA           HB1    H    H         0.000     -2.263    1.206    0.606
 MEA           HB2    H    H         0.000     -2.781   -0.016    1.795
 MEA           CG     C    CR6       0.000     -4.271    0.521    0.362
 MEA           CD2    C    CR16      0.000     -4.584    1.453   -0.611
 MEA           HD2    H    H         0.000     -3.796    2.017   -1.093
 MEA           CE2    C    CR16      0.000     -5.902    1.664   -0.967
 MEA           HE2    H    H         0.000     -6.146    2.389   -1.734
 MEA           CZ     C    CR16      0.000     -6.910    0.950   -0.346
 MEA           HZ     H    H         0.000     -7.943    1.119   -0.623
 MEA           CE1    C    CR16      0.000     -6.598    0.021    0.629
 MEA           HE1    H    H         0.000     -7.387   -0.539    1.115
 MEA           CD1    C    CR16      0.000     -5.279   -0.192    0.984
 MEA           HD1    H    H         0.000     -5.036   -0.919    1.749
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
 MEA      OXT    n/a    C      START
 MEA      C      OXT    CA     .
 MEA      O      C      .      .
 MEA      CA     C      CB     .
 MEA      HA     CA     .      .
 MEA      N      CA     C1     .
 MEA      H      N      .      .
 MEA      C1     N      HC1    .
 MEA      HC3    C1     .      .
 MEA      HC2    C1     .      .
 MEA      HC1    C1     .      .
 MEA      CB     CA     CG     .
 MEA      HB1    CB     .      .
 MEA      HB2    CB     .      .
 MEA      CG     CB     CD2    .
 MEA      CD2    CG     CE2    .
 MEA      HD2    CD2    .      .
 MEA      CE2    CD2    CZ     .
 MEA      HE2    CE2    .      .
 MEA      CZ     CE2    CE1    .
 MEA      HZ     CZ     .      .
 MEA      CE1    CZ     CD1    .
 MEA      HE1    CE1    .      .
 MEA      CD1    CE1    HD1    .
 MEA      HD1    CD1    .      END
 MEA      CG     CD1    .    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
 MEA      C1     N         single      1.450    0.020
 MEA      HC1    C1        single      1.059    0.020
 MEA      HC2    C1        single      1.059    0.020
 MEA      HC3    C1        single      1.059    0.020
 MEA      N      CA        single      1.450    0.020
 MEA      H      N         single      1.010    0.020
 MEA      CA     C         single      1.500    0.020
 MEA      CB     CA        single      1.524    0.020
 MEA      HA     CA        single      1.099    0.020
 MEA      O      C         deloc       1.250    0.020
 MEA      C      OXT       deloc       1.250    0.020
 MEA      CG     CB        single      1.511    0.020
 MEA      HB1    CB        single      1.092    0.020
 MEA      HB2    CB        single      1.092    0.020
 MEA      CG     CD1       double      1.390    0.020
 MEA      CD2    CG        single      1.390    0.020
 MEA      CD1    CE1       single      1.390    0.020
 MEA      HD1    CD1       single      1.083    0.020
 MEA      CE1    CZ        double      1.390    0.020
 MEA      HE1    CE1       single      1.083    0.020
 MEA      CZ     CE2       single      1.390    0.020
 MEA      HZ     CZ        single      1.083    0.020
 MEA      CE2    CD2       double      1.390    0.020
 MEA      HE2    CE2       single      1.083    0.020
 MEA      HD2    CD2       single      1.083    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
 MEA      OXT    C      O       123.000    3.000
 MEA      OXT    C      CA      118.500    3.000
 MEA      O      C      CA      118.500    3.000
 MEA      C      CA     HA      108.810    3.000
 MEA      C      CA     N       111.600    3.000
 MEA      C      CA     CB      109.470    3.000
 MEA      HA     CA     N       108.550    3.000
 MEA      HA     CA     CB      108.340    3.000
 MEA      N      CA     CB      110.000    3.000
 MEA      CA     N      H       118.500    3.000
 MEA      CA     N      C1      120.000    3.000
 MEA      H      N      C1      118.500    3.000
 MEA      N      C1     HC3     109.470    3.000
 MEA      N      C1     HC2     109.470    3.000
 MEA      N      C1     HC1     109.470    3.000
 MEA      HC3    C1     HC2     109.470    3.000
 MEA      HC3    C1     HC1     109.470    3.000
 MEA      HC2    C1     HC1     109.470    3.000
 MEA      CA     CB     HB1     109.470    3.000
 MEA      CA     CB     HB2     109.470    3.000
 MEA      CA     CB     CG      109.470    3.000
 MEA      HB1    CB     HB2     107.900    3.000
 MEA      HB1    CB     CG      109.470    3.000
 MEA      HB2    CB     CG      109.470    3.000
 MEA      CB     CG     CD2     120.000    3.000
 MEA      CB     CG     CD1     120.000    3.000
 MEA      CD2    CG     CD1     120.000    3.000
 MEA      CG     CD2    HD2     120.000    3.000
 MEA      CG     CD2    CE2     120.000    3.000
 MEA      HD2    CD2    CE2     120.000    3.000
 MEA      CD2    CE2    HE2     120.000    3.000
 MEA      CD2    CE2    CZ      120.000    3.000
 MEA      HE2    CE2    CZ      120.000    3.000
 MEA      CE2    CZ     HZ      120.000    3.000
 MEA      CE2    CZ     CE1     120.000    3.000
 MEA      HZ     CZ     CE1     120.000    3.000
 MEA      CZ     CE1    HE1     120.000    3.000
 MEA      CZ     CE1    CD1     120.000    3.000
 MEA      HE1    CE1    CD1     120.000    3.000
 MEA      CE1    CD1    HD1     120.000    3.000
 MEA      CE1    CD1    CG      120.000    3.000
 MEA      HD1    CD1    CG      120.000    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
 MEA      var_1    OXT    C      CA     CB       -59.969   20.000   3
 MEA      var_2    C      CA     N      C1       -85.003   20.000   3
 MEA      var_3    CA     N      C1     HC1       60.040   20.000   1
 MEA      var_4    C      CA     CB     CG       174.972   20.000   3
 MEA      var_5    CA     CB     CG     CD2      -90.232   20.000   2
 MEA      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 MEA      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 MEA      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 MEA      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 MEA      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 MEA      CONST_6  CZ     CE1    CD1    CG         0.000    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
 MEA      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
 MEA      plan-1    N         0.020
 MEA      plan-1    C1        0.020
 MEA      plan-1    CA        0.020
 MEA      plan-1    H         0.020
 MEA      plan-2    C         0.020
 MEA      plan-2    CA        0.020
 MEA      plan-2    O         0.020
 MEA      plan-2    OXT       0.020
 MEA      plan-3    CG        0.020
 MEA      plan-3    CB        0.020
 MEA      plan-3    CD1       0.020
 MEA      plan-3    CD2       0.020
 MEA      plan-3    CE1       0.020
 MEA      plan-3    CZ        0.020
 MEA      plan-3    CE2       0.020
 MEA      plan-3    HD1       0.020
 MEA      plan-3    HE1       0.020
 MEA      plan-3    HZ        0.020
 MEA      plan-3    HE2       0.020
 MEA      plan-3    HD2       0.020
# ------------------------------------------------------
