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
RGL      RGL 'ARGINAL                             ' non-polymer        26  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RGL
#
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
 RGL           O      O    O         0.000      0.000    0.000    0.000
 RGL           C      C    C1        0.000     -0.926    0.267   -0.728
 RGL           HX     H    H         0.000     -0.854    1.097   -1.410
 RGL           CA     C    CH1       0.000     -2.184   -0.563   -0.682
 RGL           HA     H    H         0.000     -2.362   -1.014   -1.669
 RGL           N      N    NH2       0.000     -2.033   -1.625    0.322
 RGL           HN2    H    H         0.000     -2.099   -2.599    0.050
 RGL           HN1    H    H         0.000     -1.861   -1.391    1.293
 RGL           CB     C    CH2       0.000     -3.369    0.328   -0.307
 RGL           HB1    H    H         0.000     -3.426    1.168   -1.002
 RGL           HB2    H    H         0.000     -3.234    0.705    0.708
 RGL           CG     C    CH2       0.000     -4.663   -0.486   -0.382
 RGL           HG1    H    H         0.000     -4.604   -1.327    0.312
 RGL           HG2    H    H         0.000     -4.797   -0.863   -1.398
 RGL           CD     C    CH2       0.000     -5.849    0.405   -0.007
 RGL           HD1    H    H         0.000     -5.905    1.245   -0.702
 RGL           HD2    H    H         0.000     -5.713    0.782    1.008
 RGL           NE     N    NH1       0.000     -7.087   -0.374   -0.079
 RGL           HE     H    H         0.000     -7.056   -1.348   -0.345
 RGL           CZ     C    C         0.000     -8.285    0.216    0.215
 RGL           NH2    N    NH2       1.000     -9.410   -0.492    0.151
 RGL           HH22   H    H         0.000     -9.380   -1.466   -0.115
 RGL           HH21   H    H         0.000    -10.294   -0.055    0.368
 RGL           NH1    N    NH2       0.000     -8.326    1.500    0.568
 RGL           HH12   H    H         0.000     -9.211    1.936    0.786
 RGL           HH11   H    H         0.000     -7.472    2.038    0.619
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
 RGL      O      n/a    C      START
 RGL      C      O      CA     .
 RGL      HX     C      .      .
 RGL      CA     C      CB     .
 RGL      HA     CA     .      .
 RGL      N      CA     HN1    .
 RGL      HN2    N      .      .
 RGL      HN1    N      .      .
 RGL      CB     CA     CG     .
 RGL      HB1    CB     .      .
 RGL      HB2    CB     .      .
 RGL      CG     CB     CD     .
 RGL      HG1    CG     .      .
 RGL      HG2    CG     .      .
 RGL      CD     CG     NE     .
 RGL      HD1    CD     .      .
 RGL      HD2    CD     .      .
 RGL      NE     CD     CZ     .
 RGL      HE     NE     .      .
 RGL      CZ     NE     NH1    .
 RGL      NH2    CZ     HH21   .
 RGL      HH22   NH2    .      .
 RGL      HH21   NH2    .      .
 RGL      NH1    CZ     HH11   .
 RGL      HH12   NH1    .      .
 RGL      HH11   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
 RGL      N      CA        single      1.450    0.020
 RGL      CA     C         single      1.510    0.020
 RGL      CB     CA        single      1.524    0.020
 RGL      C      O         double      1.220    0.020
 RGL      HX     C         single      1.077    0.020
 RGL      CG     CB        single      1.524    0.020
 RGL      CD     CG        single      1.524    0.020
 RGL      NE     CD        single      1.450    0.020
 RGL      CZ     NE        single      1.330    0.020
 RGL      NH1    CZ        single      1.332    0.020
 RGL      NH2    CZ        double      1.332    0.020
 RGL      HN1    N         single      1.010    0.020
 RGL      HN2    N         single      1.010    0.020
 RGL      HA     CA        single      1.099    0.020
 RGL      HB1    CB        single      1.092    0.020
 RGL      HB2    CB        single      1.092    0.020
 RGL      HG1    CG        single      1.092    0.020
 RGL      HG2    CG        single      1.092    0.020
 RGL      HD1    CD        single      1.092    0.020
 RGL      HD2    CD        single      1.092    0.020
 RGL      HE     NE        single      1.010    0.020
 RGL      HH11   NH1       single      1.010    0.020
 RGL      HH12   NH1       single      1.010    0.020
 RGL      HH21   NH2       single      1.010    0.020
 RGL      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
 RGL      O      C      HX      123.000    3.000
 RGL      O      C      CA      120.500    3.000
 RGL      HX     C      CA      120.000    3.000
 RGL      C      CA     HA      108.810    3.000
 RGL      C      CA     N       109.470    3.000
 RGL      C      CA     CB      109.470    3.000
 RGL      HA     CA     N       109.470    3.000
 RGL      HA     CA     CB      108.340    3.000
 RGL      N      CA     CB      109.470    3.000
 RGL      CA     N      HN2     120.000    3.000
 RGL      CA     N      HN1     120.000    3.000
 RGL      HN2    N      HN1     120.000    3.000
 RGL      CA     CB     HB1     109.470    3.000
 RGL      CA     CB     HB2     109.470    3.000
 RGL      CA     CB     CG      111.000    3.000
 RGL      HB1    CB     HB2     107.900    3.000
 RGL      HB1    CB     CG      109.470    3.000
 RGL      HB2    CB     CG      109.470    3.000
 RGL      CB     CG     HG1     109.470    3.000
 RGL      CB     CG     HG2     109.470    3.000
 RGL      CB     CG     CD      111.000    3.000
 RGL      HG1    CG     HG2     107.900    3.000
 RGL      HG1    CG     CD      109.470    3.000
 RGL      HG2    CG     CD      109.470    3.000
 RGL      CG     CD     HD1     109.470    3.000
 RGL      CG     CD     HD2     109.470    3.000
 RGL      CG     CD     NE      112.000    3.000
 RGL      HD1    CD     HD2     107.900    3.000
 RGL      HD1    CD     NE      109.470    3.000
 RGL      HD2    CD     NE      109.470    3.000
 RGL      CD     NE     HE      118.500    3.000
 RGL      CD     NE     CZ      121.500    3.000
 RGL      HE     NE     CZ      120.000    3.000
 RGL      NE     CZ     NH2     120.000    3.000
 RGL      NE     CZ     NH1     120.000    3.000
 RGL      NH2    CZ     NH1     120.000    3.000
 RGL      CZ     NH2    HH22    120.000    3.000
 RGL      CZ     NH2    HH21    120.000    3.000
 RGL      HH22   NH2    HH21    120.000    3.000
 RGL      CZ     NH1    HH12    120.000    3.000
 RGL      CZ     NH1    HH11    120.000    3.000
 RGL      HH12   NH1    HH11    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
 RGL      var_1    O      C      CA     CB       120.020   20.000   1
 RGL      var_2    C      CA     N      HN1       59.978   20.000   1
 RGL      var_3    C      CA     CB     CG       174.997   20.000   3
 RGL      var_4    CA     CB     CG     CD       180.000   20.000   3
 RGL      var_5    CB     CG     CD     NE      -179.987   20.000   3
 RGL      var_6    CG     CD     NE     CZ      -179.962   20.000   3
 RGL      CONST_1  CD     NE     CZ     NH1        0.000    0.000   0
 RGL      CONST_2  NE     CZ     NH2    HH21     180.000    0.000   0
 RGL      CONST_3  NE     CZ     NH1    HH11       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
 RGL      chir_01  CA     N      C      CB        positiv
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
 RGL      plan-1    N         0.020
 RGL      plan-1    CA        0.020
 RGL      plan-1    HN1       0.020
 RGL      plan-1    HN2       0.020
 RGL      plan-2    C         0.020
 RGL      plan-2    CA        0.020
 RGL      plan-2    O         0.020
 RGL      plan-2    HX        0.020
 RGL      plan-3    NE        0.020
 RGL      plan-3    CD        0.020
 RGL      plan-3    CZ        0.020
 RGL      plan-3    HE        0.020
 RGL      plan-4    CZ        0.020
 RGL      plan-4    NE        0.020
 RGL      plan-4    NH1       0.020
 RGL      plan-4    NH2       0.020
 RGL      plan-4    HH21      0.020
 RGL      plan-4    HH22      0.020
 RGL      plan-4    HE        0.020
 RGL      plan-4    HH12      0.020
 RGL      plan-4    HH11      0.020
 RGL      plan-5    NH1       0.020
 RGL      plan-5    CZ        0.020
 RGL      plan-5    HH11      0.020
 RGL      plan-5    HH12      0.020
# ------------------------------------------------------
