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
MPQ      MPQ 'N-METHYL-ALPHA-PHENYL-GLYCINE       ' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPQ
#
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
 MPQ           OXT    O    OC       -0.500      0.000    0.000    0.000
 MPQ           C      C    C         0.000     -1.163   -0.042    0.459
 MPQ           O      O    OC       -0.500     -1.353    0.058    1.691
 MPQ           CA     C    CH1       0.000     -2.335   -0.212   -0.474
 MPQ           HA1    H    H         0.000     -2.042   -0.849   -1.319
 MPQ           N      N    NH1       0.000     -3.449   -0.840    0.250
 MPQ           H      H    H         0.000     -4.200   -0.333    0.696
 MPQ           CM     C    CH3       0.000     -3.324   -2.304    0.240
 MPQ           HM3    H    H         0.000     -2.379   -2.585    0.632
 MPQ           HM2    H    H         0.000     -4.091   -2.733    0.834
 MPQ           HM1    H    H         0.000     -3.410   -2.663   -0.755
 MPQ           CG     C    CR6       0.000     -2.768    1.138   -0.987
 MPQ           CD2    C    CR16      0.000     -3.461    2.002   -0.161
 MPQ           HD21   H    H         0.000     -3.693    1.710    0.855
 MPQ           CE2    C    CR16      0.000     -3.858    3.240   -0.633
 MPQ           HE21   H    H         0.000     -4.401    3.918    0.015
 MPQ           CZ     C    CR16      0.000     -3.562    3.612   -1.931
 MPQ           HZ1    H    H         0.000     -3.869    4.583   -2.300
 MPQ           CE1    C    CR16      0.000     -2.873    2.745   -2.758
 MPQ           HE11   H    H         0.000     -2.644    3.035   -3.777
 MPQ           CD1    C    CR16      0.000     -2.476    1.508   -2.287
 MPQ           HD11   H    H         0.000     -1.937    0.829   -2.935
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
 MPQ      OXT    n/a    C      START
 MPQ      C      OXT    CA     .
 MPQ      O      C      .      .
 MPQ      CA     C      CG     .
 MPQ      HA1    CA     .      .
 MPQ      N      CA     CM     .
 MPQ      H      N      .      .
 MPQ      CM     N      HM1    .
 MPQ      HM3    CM     .      .
 MPQ      HM2    CM     .      .
 MPQ      HM1    CM     .      .
 MPQ      CG     CA     CD2    .
 MPQ      CD2    CG     CE2    .
 MPQ      HD21   CD2    .      .
 MPQ      CE2    CD2    CZ     .
 MPQ      HE21   CE2    .      .
 MPQ      CZ     CE2    CE1    .
 MPQ      HZ1    CZ     .      .
 MPQ      CE1    CZ     CD1    .
 MPQ      HE11   CE1    .      .
 MPQ      CD1    CE1    HD11   .
 MPQ      HD11   CD1    .      END
 MPQ      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
 MPQ      CM     N         single      1.450    0.020
 MPQ      N      CA        single      1.450    0.020
 MPQ      H      N         single      1.010    0.020
 MPQ      HM1    CM        single      1.059    0.020
 MPQ      HM2    CM        single      1.059    0.020
 MPQ      HM3    CM        single      1.059    0.020
 MPQ      CG     CA        single      1.480    0.020
 MPQ      CA     C         single      1.500    0.020
 MPQ      HA1    CA        single      1.099    0.020
 MPQ      CG     CD1       double      1.390    0.020
 MPQ      CD2    CG        single      1.390    0.020
 MPQ      CD1    CE1       single      1.390    0.020
 MPQ      HD11   CD1       single      1.083    0.020
 MPQ      CE2    CD2       double      1.390    0.020
 MPQ      HD21   CD2       single      1.083    0.020
 MPQ      CE1    CZ        double      1.390    0.020
 MPQ      HE11   CE1       single      1.083    0.020
 MPQ      CZ     CE2       single      1.390    0.020
 MPQ      HE21   CE2       single      1.083    0.020
 MPQ      HZ1    CZ        single      1.083    0.020
 MPQ      O      C         deloc       1.250    0.020
 MPQ      C      OXT       deloc       1.250    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
 MPQ      OXT    C      O       123.000    3.000
 MPQ      OXT    C      CA      118.500    3.000
 MPQ      O      C      CA      118.500    3.000
 MPQ      C      CA     HA1     108.810    3.000
 MPQ      C      CA     N       111.600    3.000
 MPQ      C      CA     CG      109.500    3.000
 MPQ      HA1    CA     N       108.550    3.000
 MPQ      HA1    CA     CG      109.470    3.000
 MPQ      N      CA     CG      109.470    3.000
 MPQ      CA     N      H       118.500    3.000
 MPQ      CA     N      CM      120.000    3.000
 MPQ      H      N      CM      118.500    3.000
 MPQ      N      CM     HM3     109.470    3.000
 MPQ      N      CM     HM2     109.470    3.000
 MPQ      N      CM     HM1     109.470    3.000
 MPQ      HM3    CM     HM2     109.470    3.000
 MPQ      HM3    CM     HM1     109.470    3.000
 MPQ      HM2    CM     HM1     109.470    3.000
 MPQ      CA     CG     CD2     120.000    3.000
 MPQ      CA     CG     CD1     120.000    3.000
 MPQ      CD2    CG     CD1     120.000    3.000
 MPQ      CG     CD2    HD21    120.000    3.000
 MPQ      CG     CD2    CE2     120.000    3.000
 MPQ      HD21   CD2    CE2     120.000    3.000
 MPQ      CD2    CE2    HE21    120.000    3.000
 MPQ      CD2    CE2    CZ      120.000    3.000
 MPQ      HE21   CE2    CZ      120.000    3.000
 MPQ      CE2    CZ     HZ1     120.000    3.000
 MPQ      CE2    CZ     CE1     120.000    3.000
 MPQ      HZ1    CZ     CE1     120.000    3.000
 MPQ      CZ     CE1    HE11    120.000    3.000
 MPQ      CZ     CE1    CD1     120.000    3.000
 MPQ      HE11   CE1    CD1     120.000    3.000
 MPQ      CE1    CD1    HD11    120.000    3.000
 MPQ      CE1    CD1    CG      120.000    3.000
 MPQ      HD11   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
 MPQ      var_1    OXT    C      CA     CG       -86.139   20.000   3
 MPQ      var_2    C      CA     N      CM       -85.520   20.000   3
 MPQ      var_3    CA     N      CM     HM1      -64.671   20.000   1
 MPQ      var_4    C      CA     CG     CD2      -74.618   20.000   1
 MPQ      CONST_1  CA     CG     CD1    CE1      180.000    0.000   0
 MPQ      CONST_2  CA     CG     CD2    CE2      180.000    0.000   0
 MPQ      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 MPQ      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 MPQ      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 MPQ      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
 MPQ      chir_01  CA     N      CG     C         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
 MPQ      plan-1    N         0.020
 MPQ      plan-1    CM        0.020
 MPQ      plan-1    CA        0.020
 MPQ      plan-1    H         0.020
 MPQ      plan-2    CG        0.020
 MPQ      plan-2    CA        0.020
 MPQ      plan-2    CD1       0.020
 MPQ      plan-2    CD2       0.020
 MPQ      plan-2    CE1       0.020
 MPQ      plan-2    CE2       0.020
 MPQ      plan-2    CZ        0.020
 MPQ      plan-2    HD11      0.020
 MPQ      plan-2    HD21      0.020
 MPQ      plan-2    HE11      0.020
 MPQ      plan-2    HE21      0.020
 MPQ      plan-2    HZ1       0.020
 MPQ      plan-3    C         0.020
 MPQ      plan-3    CA        0.020
 MPQ      plan-3    O         0.020
 MPQ      plan-3    OXT       0.020
# ------------------------------------------------------
