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
AAR      AAR 'ARGININEAMIDE                       ' non-polymer        28  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAR
#
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
 AAR           O      O    O         0.000      0.000    0.000    0.000
 AAR           C      C    C         0.000     -0.821   -0.294    0.843
 AAR           NT     N    NH2       0.000     -0.588   -1.322    1.682
 AAR           HNT2   H    H         0.000      0.272   -1.852    1.613
 AAR           HNT1   H    H         0.000     -1.271   -1.571    2.387
 AAR           CA     C    CH1       0.000     -2.102    0.491    0.952
 AAR           HA     H    H         0.000     -2.353    0.638    2.012
 AAR           N      N    NH2       0.000     -1.933    1.798    0.304
 AAR           H2     H    H         0.000     -2.051    2.652    0.836
 AAR           H      H    H         0.000     -1.698    1.854   -0.680
 AAR           CB     C    CH2       0.000     -3.232   -0.278    0.263
 AAR           HB2    H    H         0.000     -3.298   -1.282    0.686
 AAR           HB3    H    H         0.000     -3.025   -0.347   -0.807
 AAR           CG     C    CH2       0.000     -4.557    0.458    0.481
 AAR           HG2    H    H         0.000     -4.489    1.463    0.059
 AAR           HG3    H    H         0.000     -4.762    0.527    1.552
 AAR           CD     C    CH2       0.000     -5.686   -0.311   -0.207
 AAR           HD2    H    H         0.000     -5.752   -1.316    0.216
 AAR           HD3    H    H         0.000     -5.478   -0.381   -1.277
 AAR           NE     N    NH1       0.000     -6.953    0.393    0.001
 AAR           HE     H    H         0.000     -6.973    1.251    0.534
 AAR           CZ     C    C         0.000     -8.110   -0.110   -0.527
 AAR           NH2    N    NH2       1.000     -9.264    0.529   -0.337
 AAR           HH22   H    H         0.000     -9.284    1.386    0.197
 AAR           HH21   H    H         0.000    -10.118    0.156   -0.727
 AAR           NH1    N    NH2       0.000     -8.084   -1.241   -1.231
 AAR           HH12   H    H         0.000     -8.939   -1.613   -1.621
 AAR           HH11   H    H         0.000     -7.210   -1.727   -1.376
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
 AAR      O      n/a    C      START
 AAR      C      O      CA     .
 AAR      NT     C      HNT1   .
 AAR      HNT2   NT     .      .
 AAR      HNT1   NT     .      .
 AAR      CA     C      CB     .
 AAR      HA     CA     .      .
 AAR      N      CA     H      .
 AAR      H2     N      .      .
 AAR      H      N      .      .
 AAR      CB     CA     CG     .
 AAR      HB2    CB     .      .
 AAR      HB3    CB     .      .
 AAR      CG     CB     CD     .
 AAR      HG2    CG     .      .
 AAR      HG3    CG     .      .
 AAR      CD     CG     NE     .
 AAR      HD2    CD     .      .
 AAR      HD3    CD     .      .
 AAR      NE     CD     CZ     .
 AAR      HE     NE     .      .
 AAR      CZ     NE     NH1    .
 AAR      NH2    CZ     HH21   .
 AAR      HH22   NH2    .      .
 AAR      HH21   NH2    .      .
 AAR      NH1    CZ     HH11   .
 AAR      HH12   NH1    .      .
 AAR      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
 AAR      N      CA        single      1.450    0.020
 AAR      H      N         single      1.010    0.020
 AAR      H2     N         single      1.010    0.020
 AAR      CB     CA        single      1.524    0.020
 AAR      CA     C         single      1.500    0.020
 AAR      HA     CA        single      1.099    0.020
 AAR      CG     CB        single      1.524    0.020
 AAR      HB2    CB        single      1.092    0.020
 AAR      HB3    CB        single      1.092    0.020
 AAR      CD     CG        single      1.524    0.020
 AAR      HG2    CG        single      1.092    0.020
 AAR      HG3    CG        single      1.092    0.020
 AAR      NE     CD        single      1.450    0.020
 AAR      HD2    CD        single      1.092    0.020
 AAR      HD3    CD        single      1.092    0.020
 AAR      CZ     NE        single      1.330    0.020
 AAR      HE     NE        single      1.010    0.020
 AAR      NH1    CZ        single      1.332    0.020
 AAR      NH2    CZ        double      1.332    0.020
 AAR      HH11   NH1       single      1.010    0.020
 AAR      HH12   NH1       single      1.010    0.020
 AAR      HH21   NH2       single      1.010    0.020
 AAR      HH22   NH2       single      1.010    0.020
 AAR      C      O         double      1.220    0.020
 AAR      NT     C         single      1.332    0.020
 AAR      HNT1   NT        single      1.010    0.020
 AAR      HNT2   NT        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
 AAR      O      C      NT      123.000    3.000
 AAR      O      C      CA      120.500    3.000
 AAR      NT     C      CA      120.000    3.000
 AAR      C      NT     HNT2    120.000    3.000
 AAR      C      NT     HNT1    120.000    3.000
 AAR      HNT2   NT     HNT1    120.000    3.000
 AAR      C      CA     HA      108.810    3.000
 AAR      C      CA     N       109.470    3.000
 AAR      C      CA     CB      109.470    3.000
 AAR      HA     CA     N       109.470    3.000
 AAR      HA     CA     CB      108.340    3.000
 AAR      N      CA     CB      109.470    3.000
 AAR      CA     N      H2      120.000    3.000
 AAR      CA     N      H       120.000    3.000
 AAR      H2     N      H       120.000    3.000
 AAR      CA     CB     HB2     109.470    3.000
 AAR      CA     CB     HB3     109.470    3.000
 AAR      CA     CB     CG      111.000    3.000
 AAR      HB2    CB     HB3     107.900    3.000
 AAR      HB2    CB     CG      109.470    3.000
 AAR      HB3    CB     CG      109.470    3.000
 AAR      CB     CG     HG2     109.470    3.000
 AAR      CB     CG     HG3     109.470    3.000
 AAR      CB     CG     CD      111.000    3.000
 AAR      HG2    CG     HG3     107.900    3.000
 AAR      HG2    CG     CD      109.470    3.000
 AAR      HG3    CG     CD      109.470    3.000
 AAR      CG     CD     HD2     109.470    3.000
 AAR      CG     CD     HD3     109.470    3.000
 AAR      CG     CD     NE      112.000    3.000
 AAR      HD2    CD     HD3     107.900    3.000
 AAR      HD2    CD     NE      109.470    3.000
 AAR      HD3    CD     NE      109.470    3.000
 AAR      CD     NE     HE      118.500    3.000
 AAR      CD     NE     CZ      121.500    3.000
 AAR      HE     NE     CZ      120.000    3.000
 AAR      NE     CZ     NH2     120.000    3.000
 AAR      NE     CZ     NH1     120.000    3.000
 AAR      NH2    CZ     NH1     120.000    3.000
 AAR      CZ     NH2    HH22    120.000    3.000
 AAR      CZ     NH2    HH21    120.000    3.000
 AAR      HH22   NH2    HH21    120.000    3.000
 AAR      CZ     NH1    HH12    120.000    3.000
 AAR      CZ     NH1    HH11    120.000    3.000
 AAR      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
 AAR      CONST_1  O      C      NT     HNT1     180.000    0.000   0
 AAR      var_1    O      C      CA     CB       100.054   20.000   3
 AAR      var_2    C      CA     N      H         59.950   20.000   1
 AAR      var_3    C      CA     CB     CG       174.980   20.000   3
 AAR      var_4    CA     CB     CG     CD       180.000   20.000   3
 AAR      var_5    CB     CG     CD     NE      -179.953   20.000   3
 AAR      var_6    CG     CD     NE     CZ      -179.994   20.000   3
 AAR      CONST_2  CD     NE     CZ     NH1        0.000    0.000   0
 AAR      CONST_3  NE     CZ     NH2    HH21     180.000    0.000   0
 AAR      CONST_4  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
 AAR      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
 AAR      plan-1    N         0.020
 AAR      plan-1    CA        0.020
 AAR      plan-1    H         0.020
 AAR      plan-1    H2        0.020
 AAR      plan-2    NE        0.020
 AAR      plan-2    CD        0.020
 AAR      plan-2    CZ        0.020
 AAR      plan-2    HE        0.020
 AAR      plan-3    CZ        0.020
 AAR      plan-3    NE        0.020
 AAR      plan-3    NH1       0.020
 AAR      plan-3    NH2       0.020
 AAR      plan-3    HH21      0.020
 AAR      plan-3    HH22      0.020
 AAR      plan-3    HE        0.020
 AAR      plan-3    HH12      0.020
 AAR      plan-3    HH11      0.020
 AAR      plan-4    NH1       0.020
 AAR      plan-4    CZ        0.020
 AAR      plan-4    HH11      0.020
 AAR      plan-4    HH12      0.020
 AAR      plan-5    C         0.020
 AAR      plan-5    CA        0.020
 AAR      plan-5    O         0.020
 AAR      plan-5    NT        0.020
 AAR      plan-5    HNT2      0.020
 AAR      plan-5    HNT1      0.020
 AAR      plan-6    NT        0.020
 AAR      plan-6    C         0.020
 AAR      plan-6    HNT1      0.020
 AAR      plan-6    HNT2      0.020
# ------------------------------------------------------
