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
ZAE      ZAE 'N-methyl-D-phenylalanine            ' non-polymer        25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZAE
#
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
 ZAE           OXT    O    OC       -0.500      0.000    0.000    0.000
 ZAE           C      C    C         0.000     -0.775    0.967    0.169
 ZAE           O      O    OC       -0.500     -0.330    2.058    0.590
 ZAE           CA     C    CH1       0.000     -2.245    0.818   -0.131
 ZAE           HA     H    H         0.000     -2.377    0.555   -1.190
 ZAE           N      N    NH1       0.000     -2.932    2.086    0.148
 ZAE           H      H    H         0.000     -3.398    2.305    1.017
 ZAE           C10    C    CH3       0.000     -2.852    2.993   -1.005
 ZAE           H13    H    H         0.000     -3.308    2.540   -1.849
 ZAE           H12    H    H         0.000     -3.354    3.900   -0.782
 ZAE           H11    H    H         0.000     -1.836    3.201   -1.226
 ZAE           CB     C    CH2       0.000     -2.834   -0.286    0.747
 ZAE           HB2    H    H         0.000     -2.782    0.015    1.795
 ZAE           HB3    H    H         0.000     -2.264   -1.207    0.606
 ZAE           CG     C    CR6       0.000     -4.272   -0.520    0.361
 ZAE           CD2    C    CR16      0.000     -5.281    0.189    0.987
 ZAE           HD2    H    H         0.000     -5.037    0.912    1.755
 ZAE           CE2    C    CR16      0.000     -6.599   -0.025    0.632
 ZAE           HE2    H    H         0.000     -7.388    0.531    1.122
 ZAE           CZ     C    CR16      0.000     -6.911   -0.949   -0.347
 ZAE           HZ     H    H         0.000     -7.944   -1.114   -0.627
 ZAE           CE1    C    CR16      0.000     -5.903   -1.662   -0.969
 ZAE           HE1    H    H         0.000     -6.146   -2.389   -1.734
 ZAE           CD1    C    CR16      0.000     -4.584   -1.448   -0.615
 ZAE           HD1    H    H         0.000     -3.795   -2.008   -1.102
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
 ZAE      OXT    n/a    C      START
 ZAE      C      OXT    CA     .
 ZAE      O      C      .      .
 ZAE      CA     C      CB     .
 ZAE      HA     CA     .      .
 ZAE      N      CA     C10    .
 ZAE      H      N      .      .
 ZAE      C10    N      H11    .
 ZAE      H13    C10    .      .
 ZAE      H12    C10    .      .
 ZAE      H11    C10    .      .
 ZAE      CB     CA     CG     .
 ZAE      HB2    CB     .      .
 ZAE      HB3    CB     .      .
 ZAE      CG     CB     CD2    .
 ZAE      CD2    CG     CE2    .
 ZAE      HD2    CD2    .      .
 ZAE      CE2    CD2    CZ     .
 ZAE      HE2    CE2    .      .
 ZAE      CZ     CE2    CE1    .
 ZAE      HZ     CZ     .      .
 ZAE      CE1    CZ     CD1    .
 ZAE      HE1    CE1    .      .
 ZAE      CD1    CE1    HD1    .
 ZAE      HD1    CD1    .      END
 ZAE      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
 ZAE      N      CA        single      1.450    0.020
 ZAE      C10    N         single      1.450    0.020
 ZAE      H      N         single      1.010    0.020
 ZAE      CA     C         single      1.500    0.020
 ZAE      CB     CA        single      1.524    0.020
 ZAE      HA     CA        single      1.099    0.020
 ZAE      O      C         deloc       1.250    0.020
 ZAE      C      OXT       deloc       1.250    0.020
 ZAE      CG     CB        single      1.511    0.020
 ZAE      HB2    CB        single      1.092    0.020
 ZAE      HB3    CB        single      1.092    0.020
 ZAE      CG     CD1       double      1.390    0.020
 ZAE      CD2    CG        single      1.390    0.020
 ZAE      CD1    CE1       single      1.390    0.020
 ZAE      HD1    CD1       single      1.083    0.020
 ZAE      CE2    CD2       double      1.390    0.020
 ZAE      HD2    CD2       single      1.083    0.020
 ZAE      CE1    CZ        double      1.390    0.020
 ZAE      HE1    CE1       single      1.083    0.020
 ZAE      CZ     CE2       single      1.390    0.020
 ZAE      HE2    CE2       single      1.083    0.020
 ZAE      HZ     CZ        single      1.083    0.020
 ZAE      H11    C10       single      1.059    0.020
 ZAE      H12    C10       single      1.059    0.020
 ZAE      H13    C10       single      1.059    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
 ZAE      OXT    C      O       123.000    3.000
 ZAE      OXT    C      CA      118.500    3.000
 ZAE      O      C      CA      118.500    3.000
 ZAE      C      CA     HA      108.810    3.000
 ZAE      C      CA     N       111.600    3.000
 ZAE      C      CA     CB      109.470    3.000
 ZAE      HA     CA     N       108.550    3.000
 ZAE      HA     CA     CB      108.340    3.000
 ZAE      N      CA     CB      110.000    3.000
 ZAE      CA     N      H       118.500    3.000
 ZAE      CA     N      C10     120.000    3.000
 ZAE      H      N      C10     118.500    3.000
 ZAE      N      C10    H13     109.470    3.000
 ZAE      N      C10    H12     109.470    3.000
 ZAE      N      C10    H11     109.470    3.000
 ZAE      H13    C10    H12     109.470    3.000
 ZAE      H13    C10    H11     109.470    3.000
 ZAE      H12    C10    H11     109.470    3.000
 ZAE      CA     CB     HB2     109.470    3.000
 ZAE      CA     CB     HB3     109.470    3.000
 ZAE      CA     CB     CG      109.470    3.000
 ZAE      HB2    CB     HB3     107.900    3.000
 ZAE      HB2    CB     CG      109.470    3.000
 ZAE      HB3    CB     CG      109.470    3.000
 ZAE      CB     CG     CD2     120.000    3.000
 ZAE      CB     CG     CD1     120.000    3.000
 ZAE      CD2    CG     CD1     120.000    3.000
 ZAE      CG     CD2    HD2     120.000    3.000
 ZAE      CG     CD2    CE2     120.000    3.000
 ZAE      HD2    CD2    CE2     120.000    3.000
 ZAE      CD2    CE2    HE2     120.000    3.000
 ZAE      CD2    CE2    CZ      120.000    3.000
 ZAE      HE2    CE2    CZ      120.000    3.000
 ZAE      CE2    CZ     HZ      120.000    3.000
 ZAE      CE2    CZ     CE1     120.000    3.000
 ZAE      HZ     CZ     CE1     120.000    3.000
 ZAE      CZ     CE1    HE1     120.000    3.000
 ZAE      CZ     CE1    CD1     120.000    3.000
 ZAE      HE1    CE1    CD1     120.000    3.000
 ZAE      CE1    CD1    HD1     120.000    3.000
 ZAE      CE1    CD1    CG      120.000    3.000
 ZAE      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
 ZAE      var_1    OXT    C      CA     CB        59.982   20.000   3
 ZAE      var_2    C      CA     N      C10       84.963   20.000   3
 ZAE      var_3    CA     N      C10    H11      -59.971   20.000   1
 ZAE      var_4    C      CA     CB     CG      -174.975   20.000   3
 ZAE      var_5    CA     CB     CG     CD2      -90.321   20.000   2
 ZAE      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 ZAE      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 ZAE      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 ZAE      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 ZAE      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 ZAE      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
 ZAE      chir_01  CA     N      C      CB        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
 ZAE      plan-1    N         0.020
 ZAE      plan-1    CA        0.020
 ZAE      plan-1    C10       0.020
 ZAE      plan-1    H         0.020
 ZAE      plan-2    C         0.020
 ZAE      plan-2    CA        0.020
 ZAE      plan-2    O         0.020
 ZAE      plan-2    OXT       0.020
 ZAE      plan-3    CG        0.020
 ZAE      plan-3    CB        0.020
 ZAE      plan-3    CD1       0.020
 ZAE      plan-3    CD2       0.020
 ZAE      plan-3    CE1       0.020
 ZAE      plan-3    CE2       0.020
 ZAE      plan-3    CZ        0.020
 ZAE      plan-3    HD1       0.020
 ZAE      plan-3    HD2       0.020
 ZAE      plan-3    HE1       0.020
 ZAE      plan-3    HE2       0.020
 ZAE      plan-3    HZ        0.020
# ------------------------------------------------------
