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
HRG      HRG 'L-HOMOARGININE                      ' peptide            28  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRG
#
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
 HRG           N      N    NH2       0.000      0.000    0.000    0.000
 HRG           HN1    H    H         0.000      0.914   -0.082   -0.430
 HRG           HN2    H    H         0.000     -0.484    0.890   -0.030
 HRG           CA     C    CH1       0.000     -0.617   -1.159    0.659
 HRG           HA     H    H         0.000     -0.717   -0.959    1.735
 HRG           CB     C    CH2       0.000     -2.000   -1.412    0.056
 HRG           HB1    H    H         0.000     -2.420   -2.326    0.481
 HRG           HB2    H    H         0.000     -1.909   -1.524   -1.026
 HRG           "CG'"  C    CH2       0.000     -2.918   -0.231    0.373
 HRG           "HG'1" H    H         0.000     -2.496    0.682   -0.053
 HRG           "HG'2" H    H         0.000     -3.006   -0.119    1.455
 HRG           CG     C    CH2       0.000     -4.302   -0.485   -0.230
 HRG           HG1    H    H         0.000     -4.722   -1.398    0.195
 HRG           HG2    H    H         0.000     -4.212   -0.597   -1.313
 HRG           CD     C    CH2       0.000     -5.220    0.698    0.086
 HRG           HD1    H    H         0.000     -4.798    1.610   -0.340
 HRG           HD2    H    H         0.000     -5.307    0.810    1.169
 HRG           NE     N    NH1       0.000     -6.545    0.454   -0.490
 HRG           HNE    H    H         0.000     -6.724   -0.398   -1.002
 HRG           CZ     C    C         0.000     -7.544    1.386   -0.334
 HRG           NH2    N    NH2       0.000     -7.300    2.545    0.364
 HRG           HH22   H    H         0.000     -6.384    2.726    0.771
 HRG           HH21   H    H         0.000     -8.031    3.243    0.487
 HRG           NH1    N    N         0.000     -8.722    1.170   -0.848
 HRG           HNH1   H    H         0.000     -9.430    1.814   -0.746
 HRG           C      C    C         0.000      0.251   -2.374    0.453
 HRG           O      O    OC       -0.500      1.088   -2.395   -0.477
 HRG           OXT    O    OC       -0.500      0.135   -3.361    1.213
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
 HRG      N      n/a    CA     START
 HRG      HN1    N      .      .
 HRG      HN2    N      .      .
 HRG      CA     N      C      .
 HRG      HA     CA     .      .
 HRG      CB     CA     "CG'"  .
 HRG      HB1    CB     .      .
 HRG      HB2    CB     .      .
 HRG      "CG'"  CB     CG     .
 HRG      "HG'1" "CG'"  .      .
 HRG      "HG'2" "CG'"  .      .
 HRG      CG     "CG'"  CD     .
 HRG      HG1    CG     .      .
 HRG      HG2    CG     .      .
 HRG      CD     CG     NE     .
 HRG      HD1    CD     .      .
 HRG      HD2    CD     .      .
 HRG      NE     CD     CZ     .
 HRG      HNE    NE     .      .
 HRG      CZ     NE     NH1    .
 HRG      NH2    CZ     HH21   .
 HRG      HH22   NH2    .      .
 HRG      HH21   NH2    .      .
 HRG      NH1    CZ     HNH1   .
 HRG      HNH1   NH1    .      .
 HRG      C      CA     .      END
 HRG      O      C      .      .
 HRG      OXT    C      .      .
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
 HRG      CA     N         single      1.450    0.020
 HRG      CB     CA        single      1.524    0.020
 HRG      C      CA        single      1.500    0.020
 HRG      HA     CA        single      1.099    0.020
 HRG      "CG'"  CB        single      1.524    0.020
 HRG      HB1    CB        single      1.092    0.020
 HRG      HB2    CB        single      1.092    0.020
 HRG      CG     "CG'"     single      1.524    0.020
 HRG      CD     CG        single      1.524    0.020
 HRG      HG1    CG        single      1.092    0.020
 HRG      HG2    CG        single      1.092    0.020
 HRG      "HG'1" "CG'"     single      1.092    0.020
 HRG      "HG'2" "CG'"     single      1.092    0.020
 HRG      NE     CD        single      1.450    0.020
 HRG      HD1    CD        single      1.092    0.020
 HRG      HD2    CD        single      1.092    0.020
 HRG      CZ     NE        single      1.330    0.020
 HRG      NH1    CZ        double      1.260    0.020
 HRG      NH2    CZ        single      1.332    0.020
 HRG      O      C         deloc       1.250    0.020
 HRG      OXT    C         deloc       1.250    0.020
 HRG      HN1    N         single      1.010    0.020
 HRG      HN2    N         single      1.010    0.020
 HRG      HNE    NE        single      1.010    0.020
 HRG      HNH1   NH1       single      0.954    0.020
 HRG      HH21   NH2       single      1.010    0.020
 HRG      HH22   NH2       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
 HRG      HN1    N      HN2     120.000    3.000
 HRG      HN1    N      CA      120.000    3.000
 HRG      HN2    N      CA      120.000    3.000
 HRG      N      CA     HA      109.470    3.000
 HRG      N      CA     CB      109.470    3.000
 HRG      N      CA     C       109.470    3.000
 HRG      HA     CA     CB      108.340    3.000
 HRG      HA     CA     C       108.810    3.000
 HRG      CB     CA     C       109.470    3.000
 HRG      CA     CB     HB1     109.470    3.000
 HRG      CA     CB     HB2     109.470    3.000
 HRG      CA     CB     "CG'"   111.000    3.000
 HRG      HB1    CB     HB2     107.900    3.000
 HRG      HB1    CB     "CG'"   109.470    3.000
 HRG      HB2    CB     "CG'"   109.470    3.000
 HRG      CB     "CG'"  "HG'1"  109.470    3.000
 HRG      CB     "CG'"  "HG'2"  109.470    3.000
 HRG      CB     "CG'"  CG      111.000    3.000
 HRG      "HG'1" "CG'"  "HG'2"  107.900    3.000
 HRG      "HG'1" "CG'"  CG      109.470    3.000
 HRG      "HG'2" "CG'"  CG      109.470    3.000
 HRG      "CG'"  CG     HG1     109.470    3.000
 HRG      "CG'"  CG     HG2     109.470    3.000
 HRG      "CG'"  CG     CD      111.000    3.000
 HRG      HG1    CG     HG2     107.900    3.000
 HRG      HG1    CG     CD      109.470    3.000
 HRG      HG2    CG     CD      109.470    3.000
 HRG      CG     CD     HD1     109.470    3.000
 HRG      CG     CD     HD2     109.470    3.000
 HRG      CG     CD     NE      112.000    3.000
 HRG      HD1    CD     HD2     107.900    3.000
 HRG      HD1    CD     NE      109.470    3.000
 HRG      HD2    CD     NE      109.470    3.000
 HRG      CD     NE     HNE     118.500    3.000
 HRG      CD     NE     CZ      121.500    3.000
 HRG      HNE    NE     CZ      120.000    3.000
 HRG      NE     CZ     NH2     120.000    3.000
 HRG      NE     CZ     NH1     120.000    3.000
 HRG      NH2    CZ     NH1     120.000    3.000
 HRG      CZ     NH2    HH22    120.000    3.000
 HRG      CZ     NH2    HH21    120.000    3.000
 HRG      HH22   NH2    HH21    120.000    3.000
 HRG      CZ     NH1    HNH1    120.000    3.000
 HRG      CA     C      O       118.500    3.000
 HRG      CA     C      OXT     118.500    3.000
 HRG      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
 HRG      var_1    HN2    N      CA     C        175.000   20.000   1
 HRG      var_2    N      CA     CB     "CG'"    -65.015   20.000   3
 HRG      var_3    CA     CB     "CG'"  CG      -179.979   20.000   3
 HRG      var_4    CB     "CG'"  CG     CD      -179.979   20.000   3
 HRG      var_5    "CG'"  CG     CD     NE      -179.947   20.000   3
 HRG      var_6    CG     CD     NE     CZ      -179.977   20.000   3
 HRG      CONST_1  CD     NE     CZ     NH1      180.000    0.000   0
 HRG      CONST_2  NE     CZ     NH2    HH21     180.000    0.000   0
 HRG      CONST_3  NE     CZ     NH1    HNH1     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
 HRG      chir_01  CA     N      CB     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
 HRG      plan-1    N         0.020
 HRG      plan-1    CA        0.020
 HRG      plan-1    HN1       0.020
 HRG      plan-1    HN2       0.020
 HRG      plan-2    NE        0.020
 HRG      plan-2    CD        0.020
 HRG      plan-2    CZ        0.020
 HRG      plan-2    HNE       0.020
 HRG      plan-3    CZ        0.020
 HRG      plan-3    NE        0.020
 HRG      plan-3    NH1       0.020
 HRG      plan-3    NH2       0.020
 HRG      plan-3    HNH1      0.020
 HRG      plan-3    HNE       0.020
 HRG      plan-3    HH22      0.020
 HRG      plan-3    HH21      0.020
 HRG      plan-4    NH2       0.020
 HRG      plan-4    CZ        0.020
 HRG      plan-4    HH21      0.020
 HRG      plan-4    HH22      0.020
 HRG      plan-5    C         0.020
 HRG      plan-5    CA        0.020
 HRG      plan-5    O         0.020
 HRG      plan-5    OXT       0.020
# ------------------------------------------------------
