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
HMF      HMF '2-AMINO-4-PHENYL-BUTYRIC ACID       ' peptide            25  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMF
#
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
 HMF           N      N    NH2       0.000      0.000    0.000    0.000
 HMF           HN1    H    H         0.000      0.699   -0.710   -0.186
 HMF           HN2    H    H         0.000      0.147    0.656    0.758
 HMF           CA     C    CH1       0.000     -1.215    0.077   -0.822
 HMF           HA     H    H         0.000     -1.311    1.089   -1.240
 HMF           CB     C    CH2       0.000     -2.436   -0.234    0.046
 HMF           HB2    H    H         0.000     -2.340   -1.240    0.461
 HMF           HB3    H    H         0.000     -3.340   -0.179   -0.565
 HMF           CG     C    CH2       0.000     -2.526    0.782    1.184
 HMF           HG2    H    H         0.000     -2.620    1.787    0.768
 HMF           HG3    H    H         0.000     -1.622    0.725    1.794
 HMF           C1     C    CR6       0.000     -3.730    0.475    2.038
 HMF           C6     C    CR16      0.000     -4.950    1.052    1.744
 HMF           H6     H    H         0.000     -5.042    1.727    0.902
 HMF           C5     C    CR16      0.000     -6.055    0.767    2.525
 HMF           H5     H    H         0.000     -7.014    1.214    2.291
 HMF           C4     C    CR16      0.000     -5.937   -0.087    3.605
 HMF           H4     H    H         0.000     -6.801   -0.307    4.219
 HMF           C3     C    CR16      0.000     -4.714   -0.660    3.901
 HMF           H3     H    H         0.000     -4.621   -1.330    4.746
 HMF           C2     C    CR16      0.000     -3.610   -0.378    3.118
 HMF           HC2    H    H         0.000     -2.652   -0.826    3.352
 HMF           C      C    C         0.000     -1.126   -0.924   -1.944
 HMF           O      O    OC       -0.500     -0.483   -1.985   -1.787
 HMF           OXT    O    OC       -0.500     -1.697   -0.694   -3.033
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
 HMF      N      n/a    CA     START
 HMF      HN1    N      .      .
 HMF      HN2    N      .      .
 HMF      CA     N      C      .
 HMF      HA     CA     .      .
 HMF      CB     CA     CG     .
 HMF      HB2    CB     .      .
 HMF      HB3    CB     .      .
 HMF      CG     CB     C1     .
 HMF      HG2    CG     .      .
 HMF      HG3    CG     .      .
 HMF      C1     CG     C6     .
 HMF      C6     C1     C5     .
 HMF      H6     C6     .      .
 HMF      C5     C6     C4     .
 HMF      H5     C5     .      .
 HMF      C4     C5     C3     .
 HMF      H4     C4     .      .
 HMF      C3     C4     C2     .
 HMF      H3     C3     .      .
 HMF      C2     C3     HC2    .
 HMF      HC2    C2     .      .
 HMF      C      CA     .      END
 HMF      O      C      .      .
 HMF      OXT    C      .      .
 HMF      C1     C2     .    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
 HMF      CA     N         single      1.450    0.020
 HMF      C      CA        single      1.500    0.020
 HMF      CB     CA        single      1.524    0.020
 HMF      HA     CA        single      1.099    0.020
 HMF      O      C         deloc       1.250    0.020
 HMF      OXT    C         deloc       1.250    0.020
 HMF      CG     CB        single      1.524    0.020
 HMF      HB2    CB        single      1.092    0.020
 HMF      HB3    CB        single      1.092    0.020
 HMF      C1     CG        single      1.511    0.020
 HMF      HG2    CG        single      1.092    0.020
 HMF      HG3    CG        single      1.092    0.020
 HMF      C1     C2        double      1.390    0.020
 HMF      C6     C1        single      1.390    0.020
 HMF      C2     C3        single      1.390    0.020
 HMF      HC2    C2        single      1.083    0.020
 HMF      C5     C6        double      1.390    0.020
 HMF      H6     C6        single      1.083    0.020
 HMF      C3     C4        double      1.390    0.020
 HMF      H3     C3        single      1.083    0.020
 HMF      C4     C5        single      1.390    0.020
 HMF      H5     C5        single      1.083    0.020
 HMF      H4     C4        single      1.083    0.020
 HMF      HN1    N         single      1.010    0.020
 HMF      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
 HMF      HN1    N      HN2     120.000    3.000
 HMF      HN1    N      CA      120.000    3.000
 HMF      HN2    N      CA      120.000    3.000
 HMF      N      CA     HA      109.470    3.000
 HMF      N      CA     CB      109.470    3.000
 HMF      N      CA     C       109.470    3.000
 HMF      HA     CA     CB      108.340    3.000
 HMF      HA     CA     C       108.810    3.000
 HMF      CB     CA     C       109.470    3.000
 HMF      CA     CB     HB2     109.470    3.000
 HMF      CA     CB     HB3     109.470    3.000
 HMF      CA     CB     CG      111.000    3.000
 HMF      HB2    CB     HB3     107.900    3.000
 HMF      HB2    CB     CG      109.470    3.000
 HMF      HB3    CB     CG      109.470    3.000
 HMF      CB     CG     HG2     109.470    3.000
 HMF      CB     CG     HG3     109.470    3.000
 HMF      CB     CG     C1      109.470    3.000
 HMF      HG2    CG     HG3     107.900    3.000
 HMF      HG2    CG     C1      109.470    3.000
 HMF      HG3    CG     C1      109.470    3.000
 HMF      CG     C1     C6      120.000    3.000
 HMF      CG     C1     C2      120.000    3.000
 HMF      C6     C1     C2      120.000    3.000
 HMF      C1     C6     H6      120.000    3.000
 HMF      C1     C6     C5      120.000    3.000
 HMF      H6     C6     C5      120.000    3.000
 HMF      C6     C5     H5      120.000    3.000
 HMF      C6     C5     C4      120.000    3.000
 HMF      H5     C5     C4      120.000    3.000
 HMF      C5     C4     H4      120.000    3.000
 HMF      C5     C4     C3      120.000    3.000
 HMF      H4     C4     C3      120.000    3.000
 HMF      C4     C3     H3      120.000    3.000
 HMF      C4     C3     C2      120.000    3.000
 HMF      H3     C3     C2      120.000    3.000
 HMF      C3     C2     HC2     120.000    3.000
 HMF      C3     C2     C1      120.000    3.000
 HMF      HC2    C2     C1      120.000    3.000
 HMF      CA     C      O       118.500    3.000
 HMF      CA     C      OXT     118.500    3.000
 HMF      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
 HMF      var_1    HN2    N      CA     C        175.000   20.000   1
 HMF      var_2    N      CA     CB     CG        60.022   20.000   3
 HMF      var_3    CA     CB     CG     C1       179.948   20.000   3
 HMF      var_4    CB     CG     C1     C6       -90.308   20.000   2
 HMF      CONST_1  CG     C1     C2     C3       180.000    0.000   0
 HMF      CONST_2  CG     C1     C6     C5       180.000    0.000   0
 HMF      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 HMF      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 HMF      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 HMF      CONST_6  C4     C3     C2     C1         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
 HMF      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
 HMF      plan-1    N         0.020
 HMF      plan-1    CA        0.020
 HMF      plan-1    HN1       0.020
 HMF      plan-1    HN2       0.020
 HMF      plan-2    C         0.020
 HMF      plan-2    CA        0.020
 HMF      plan-2    O         0.020
 HMF      plan-2    OXT       0.020
 HMF      plan-3    C1        0.020
 HMF      plan-3    CG        0.020
 HMF      plan-3    C2        0.020
 HMF      plan-3    C6        0.020
 HMF      plan-3    C3        0.020
 HMF      plan-3    C5        0.020
 HMF      plan-3    C4        0.020
 HMF      plan-3    HC2       0.020
 HMF      plan-3    H6        0.020
 HMF      plan-3    H3        0.020
 HMF      plan-3    H5        0.020
 HMF      plan-3    H4        0.020
# ------------------------------------------------------
