#
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
ARG      ARG 'ARGININE                            ' L-peptide          24  11 .
#
data_comp_ARG
#
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
 ARG           N      N    NH1      -0.204
 ARG           H      H    HNH1      0.204
 ARG           CA     C    CH1       0.058
 ARG           HA     H    HCH1      0.046
 ARG           CB     C    CH2      -0.076
 ARG           HB3    H    HCH2      0.038
 ARG           HB2    H    HCH2      0.038
 ARG           CG     C    CH2      -0.076
 ARG           HG3    H    HCH2      0.038
 ARG           HG2    H    HCH2      0.038
 ARG           CD     C    CH2      -0.020
 ARG           HD3    H    HCH2      0.066
 ARG           HD2    H    HCH2      0.066
 ARG           NE     N    NC1      -0.098
 ARG           HE     H    HNC1      0.058
 ARG           CZ     C    C         0.694
 ARG           NH1    N    NC2       0.500
 ARG           HH11   H    HNC2      0.334
 ARG           HH12   H    HNC2      0.334
 ARG           NH2    N    NC2       0.500
 ARG           HH21   H    HNC2      0.334
 ARG           HH22   H    HNC2      0.334
 ARG           C      C    C         0.318
 ARG           O      O    O        -0.422
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
 ARG      N      n/a    CA     START
 ARG      H      N      .      .
 ARG      CA     N      C      .
 ARG      HA     CA     .      .
 ARG      CB     CA     CG     .
 ARG      HB3    CB     .      .
 ARG      HB2    CB     .      .
 ARG      CG     CB     CD     .
 ARG      HG3    CG     .      .
 ARG      HG2    CG     .      .
 ARG      CD     CG     NE     .
 ARG      HD3    CD     .      .
 ARG      HD2    CD     .      .
 ARG      NE     CD     CZ     .
 ARG      HE     NE     .      .
 ARG      CZ     NE     NH2    .
 ARG      NH1    CZ     HH12   .
 ARG      HH11   NH1    .      .
 ARG      HH12   NH1    .      .
 ARG      NH2    CZ     HH22   .
 ARG      HH21   NH2    .      .
 ARG      HH22   NH2    .      .
 ARG      C      CA     .      END
 ARG      O      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
 ARG      N      H         single       0.860    0.020
 ARG      N      CA        single       1.458    0.019
 ARG      CA     HA        single       0.980    0.020
 ARG      CA     CB        single       1.530    0.020
 ARG      CB     HB3       single       0.970    0.020
 ARG      CB     HB2       single       0.970    0.020
 ARG      CB     CG        single       1.520    0.020
 ARG      CG     HG3       single       0.970    0.020
 ARG      CG     HG2       single       0.970    0.020
 ARG      CG     CD        single       1.520    0.020
 ARG      CD     HD3       single       0.970    0.020
 ARG      CD     HD2       single       0.970    0.020
 ARG      CD     NE        single       1.460    0.018
 ARG      NE     HE        single       0.970    0.020
 ARG      NE     CZ        single       1.329    0.014
 ARG      CZ     NH1       deloc        1.326    0.018
 ARG      NH1    HH11      single       0.860    0.020
 ARG      NH1    HH12      single       0.860    0.020
 ARG      CZ     NH2       deloc        1.326    0.018
 ARG      NH2    HH21      single       0.860    0.020
 ARG      NH2    HH22      single       0.860    0.020
 ARG      CA     C         single       1.525    0.021
 ARG      C      O         deloc        1.231    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
 ARG      H      N      CA      114.000    3.000
 ARG      HA     CA     CB      109.000    3.000
 ARG      CB     CA     C       110.100    1.900
 ARG      HA     CA     C       109.000    3.000
 ARG      N      CA     HA      110.000    3.000
 ARG      N      CA     CB      110.500    1.700
 ARG      HB3    CB     HB2     110.000    3.000
 ARG      HB2    CB     CG      108.000    3.000
 ARG      HB3    CB     CG      108.000    3.000
 ARG      CA     CB     HB3     109.000    3.000
 ARG      CA     CB     HB2     109.000    3.000
 ARG      CA     CB     CG      114.100    2.000
 ARG      HG3    CG     HG2     110.000    3.000
 ARG      HG2    CG     CD      108.000    3.000
 ARG      HG3    CG     CD      108.000    3.000
 ARG      CB     CG     HG3     109.000    3.000
 ARG      CB     CG     HG2     109.000    3.000
 ARG      CB     CG     CD      111.300    2.300
 ARG      HD3    CD     HD2     110.000    3.000
 ARG      HD2    CD     NE      108.000    3.000
 ARG      HD3    CD     NE      108.000    3.000
 ARG      CG     CD     HD3     109.000    3.000
 ARG      CG     CD     HD2     109.000    3.000
 ARG      CG     CD     NE      112.000    2.200
 ARG      HE     NE     CZ      117.900    3.000
 ARG      CD     NE     HE      117.900    3.000
 ARG      CD     NE     CZ      124.200    1.500
 ARG      NH1    CZ     NH2     119.700    1.800
 ARG      NE     CZ     NH1     120.000    1.900
 ARG      HH11   NH1    HH12    120.000    3.000
 ARG      CZ     NH1    HH11    120.000    3.000
 ARG      CZ     NH1    HH12    120.000    3.000
 ARG      NE     CZ     NH2     120.000    1.900
 ARG      HH21   NH2    HH22    120.000    3.000
 ARG      CZ     NH2    HH21    120.000    3.000
 ARG      CZ     NH2    HH22    120.000    3.000
 ARG      N      CA     C       111.200    2.800
 ARG      CA     C      O       120.800    1.700
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
 ARG      chi1     N      CA     CB     CG        60.000   15.000   3
 ARG      chi2     CA     CB     CG     CD        60.000   15.000   3
 ARG      chi3     CB     CG     CD     NE       180.000   15.000   3
 ARG      chi4     CG     CD     NE     CZ         0.000   15.000   4
 ARG      chi5     CD     NE     CZ     NH2        0.000   10.000   2
 ARG      hh1      NE     CZ     NH1    HH12       0.000   20.000   2
 ARG      hh2      NE     CZ     NH2    HH22       0.000   20.000   2
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
 ARG      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
 ARG      plan      CD        0.020
 ARG      plan      NE        0.020
 ARG      plan      CZ        0.020
 ARG      plan      NH1       0.020
 ARG      plan      NH2       0.020
 ARG      plan      HH11      0.020
 ARG      plan      HH12      0.020
 ARG      plan      HH21      0.020
 ARG      plan      HH22      0.020
