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
HMR      HMR 'BETA-HOMOARGININE                   ' non-polymer        28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMR
#
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
 HMR           OXT    O    OC       -0.500      0.000    0.000    0.000
 HMR           C      C    C         0.000     -1.057    0.109   -0.661
 HMR           O      O    OC       -0.500     -1.005    0.348   -1.888
 HMR           CH2    C    CH2       0.000     -2.392   -0.045    0.021
 HMR           HC1    H    H         0.000     -2.489    0.710    0.804
 HMR           HC2    H    H         0.000     -2.459   -1.040    0.467
 HMR           CA     C    CH1       0.000     -3.513    0.133   -1.004
 HMR           HA     H    H         0.000     -3.444    1.135   -1.450
 HMR           N      N    NH2       0.000     -3.380   -0.881   -2.056
 HMR           H2     H    H         0.000     -2.575   -1.495   -2.075
 HMR           H      H    H         0.000     -4.093   -0.973   -2.771
 HMR           CB     C    CH2       0.000     -4.868   -0.023   -0.312
 HMR           HB2    H    H         0.000     -4.965    0.732    0.471
 HMR           HB3    H    H         0.000     -4.935   -1.018    0.134
 HMR           CG     C    CH2       0.000     -5.988    0.155   -1.336
 HMR           HG2    H    H         0.000     -5.888   -0.600   -2.119
 HMR           HG3    H    H         0.000     -5.918    1.150   -1.781
 HMR           CD     C    CH2       0.000     -7.343   -0.002   -0.645
 HMR           HD2    H    H         0.000     -7.440    0.753    0.138
 HMR           HD3    H    H         0.000     -7.410   -0.997   -0.200
 HMR           NE     N    NH1       0.000     -8.416    0.169   -1.626
 HMR           HE     H    H         0.000     -8.191    0.359   -2.592
 HMR           CZ     C    C         0.000     -9.730    0.070   -1.234
 HMR           NH2    N    NH2       0.000    -10.738    0.232   -2.154
 HMR           HH22   H    H         0.000    -10.525    0.425   -3.131
 HMR           HH21   H    H         0.000    -11.714    0.161   -1.875
 HMR           NH1    N    N         0.000    -10.021   -0.176    0.013
 HMR           HH1    H    H         0.000    -10.936   -0.247    0.300
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
 HMR      OXT    n/a    C      START
 HMR      C      OXT    CH2    .
 HMR      O      C      .      .
 HMR      CH2    C      CA     .
 HMR      HC1    CH2    .      .
 HMR      HC2    CH2    .      .
 HMR      CA     CH2    CB     .
 HMR      HA     CA     .      .
 HMR      N      CA     H      .
 HMR      H2     N      .      .
 HMR      H      N      .      .
 HMR      CB     CA     CG     .
 HMR      HB2    CB     .      .
 HMR      HB3    CB     .      .
 HMR      CG     CB     CD     .
 HMR      HG2    CG     .      .
 HMR      HG3    CG     .      .
 HMR      CD     CG     NE     .
 HMR      HD2    CD     .      .
 HMR      HD3    CD     .      .
 HMR      NE     CD     CZ     .
 HMR      HE     NE     .      .
 HMR      CZ     NE     NH1    .
 HMR      NH2    CZ     HH21   .
 HMR      HH22   NH2    .      .
 HMR      HH21   NH2    .      .
 HMR      NH1    CZ     HH1    .
 HMR      HH1    NH1    .      END
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
 HMR      N      CA        single      1.450    0.020
 HMR      H      N         single      1.010    0.020
 HMR      H2     N         single      1.010    0.020
 HMR      CB     CA        single      1.524    0.020
 HMR      CA     CH2       single      1.524    0.020
 HMR      HA     CA        single      1.099    0.020
 HMR      CG     CB        single      1.524    0.020
 HMR      HB2    CB        single      1.092    0.020
 HMR      HB3    CB        single      1.092    0.020
 HMR      CD     CG        single      1.524    0.020
 HMR      HG2    CG        single      1.092    0.020
 HMR      HG3    CG        single      1.092    0.020
 HMR      NE     CD        single      1.450    0.020
 HMR      HD2    CD        single      1.092    0.020
 HMR      HD3    CD        single      1.092    0.020
 HMR      CZ     NE        single      1.330    0.020
 HMR      HE     NE        single      1.010    0.020
 HMR      NH1    CZ        double      1.260    0.020
 HMR      NH2    CZ        single      1.332    0.020
 HMR      HH1    NH1       single      0.954    0.020
 HMR      HH21   NH2       single      1.010    0.020
 HMR      HH22   NH2       single      1.010    0.020
 HMR      O      C         deloc       1.250    0.020
 HMR      CH2    C         single      1.510    0.020
 HMR      C      OXT       deloc       1.250    0.020
 HMR      HC1    CH2       single      1.092    0.020
 HMR      HC2    CH2       single      1.092    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
 HMR      OXT    C      O       123.000    3.000
 HMR      OXT    C      CH2     118.500    3.000
 HMR      O      C      CH2     118.500    3.000
 HMR      C      CH2    HC1     109.470    3.000
 HMR      C      CH2    HC2     109.470    3.000
 HMR      C      CH2    CA      109.470    3.000
 HMR      HC1    CH2    HC2     107.900    3.000
 HMR      HC1    CH2    CA      109.470    3.000
 HMR      HC2    CH2    CA      109.470    3.000
 HMR      CH2    CA     HA      108.340    3.000
 HMR      CH2    CA     N       109.470    3.000
 HMR      CH2    CA     CB      109.470    3.000
 HMR      HA     CA     N       109.470    3.000
 HMR      HA     CA     CB      108.340    3.000
 HMR      N      CA     CB      109.470    3.000
 HMR      CA     N      H2      120.000    3.000
 HMR      CA     N      H       120.000    3.000
 HMR      H2     N      H       120.000    3.000
 HMR      CA     CB     HB2     109.470    3.000
 HMR      CA     CB     HB3     109.470    3.000
 HMR      CA     CB     CG      111.000    3.000
 HMR      HB2    CB     HB3     107.900    3.000
 HMR      HB2    CB     CG      109.470    3.000
 HMR      HB3    CB     CG      109.470    3.000
 HMR      CB     CG     HG2     109.470    3.000
 HMR      CB     CG     HG3     109.470    3.000
 HMR      CB     CG     CD      111.000    3.000
 HMR      HG2    CG     HG3     107.900    3.000
 HMR      HG2    CG     CD      109.470    3.000
 HMR      HG3    CG     CD      109.470    3.000
 HMR      CG     CD     HD2     109.470    3.000
 HMR      CG     CD     HD3     109.470    3.000
 HMR      CG     CD     NE      112.000    3.000
 HMR      HD2    CD     HD3     107.900    3.000
 HMR      HD2    CD     NE      109.470    3.000
 HMR      HD3    CD     NE      109.470    3.000
 HMR      CD     NE     HE      118.500    3.000
 HMR      CD     NE     CZ      121.500    3.000
 HMR      HE     NE     CZ      120.000    3.000
 HMR      NE     CZ     NH2     120.000    3.000
 HMR      NE     CZ     NH1     120.000    3.000
 HMR      NH2    CZ     NH1     120.000    3.000
 HMR      CZ     NH2    HH22    120.000    3.000
 HMR      CZ     NH2    HH21    120.000    3.000
 HMR      HH22   NH2    HH21    120.000    3.000
 HMR      CZ     NH1    HH1     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
 HMR      var_1    OXT    C      CH2    CA      -179.993   20.000   3
 HMR      var_2    C      CH2    CA     CB      -179.985   20.000   3
 HMR      var_3    CH2    CA     N      H        173.797   20.000   1
 HMR      var_4    CH2    CA     CB     CG      -179.999   20.000   3
 HMR      var_5    CA     CB     CG     CD       179.961   20.000   3
 HMR      var_6    CB     CG     CD     NE       179.988   20.000   3
 HMR      var_7    CG     CD     NE     CZ      -180.000   20.000   3
 HMR      CONST_1  CD     NE     CZ     NH1        0.000    0.000   0
 HMR      CONST_2  NE     CZ     NH2    HH21     180.000    0.000   0
 HMR      CONST_3  NE     CZ     NH1    HH1      180.000    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
 HMR      chir_01  CA     N      CB     CH2       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
 HMR      plan-1    N         0.020
 HMR      plan-1    CA        0.020
 HMR      plan-1    H         0.020
 HMR      plan-1    H2        0.020
 HMR      plan-2    NE        0.020
 HMR      plan-2    CD        0.020
 HMR      plan-2    CZ        0.020
 HMR      plan-2    HE        0.020
 HMR      plan-3    CZ        0.020
 HMR      plan-3    NE        0.020
 HMR      plan-3    NH1       0.020
 HMR      plan-3    NH2       0.020
 HMR      plan-3    HH1       0.020
 HMR      plan-3    HE        0.020
 HMR      plan-3    HH22      0.020
 HMR      plan-3    HH21      0.020
 HMR      plan-4    NH2       0.020
 HMR      plan-4    CZ        0.020
 HMR      plan-4    HH21      0.020
 HMR      plan-4    HH22      0.020
 HMR      plan-5    C         0.020
 HMR      plan-5    O         0.020
 HMR      plan-5    CH2       0.020
 HMR      plan-5    OXT       0.020
# ------------------------------------------------------
