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
NRG      NRG 'N-OMEGA-NITRO-L-ARGININE            ' non-polymer        27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NRG
#
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
 NRG           O3     O    O         0.000      0.000    0.000    0.000
 NRG           N1     N    N         1.000      0.000    0.000    0.000
 NRG           O2     O    O        -1.000      0.000    0.000    0.000
 NRG           NH1    N    NH1       0.000      0.000    0.000    0.000
 NRG           HNH1   H    H         0.000      0.000    0.000    0.000
 NRG           CZ     C    C         0.000      0.000    0.000    0.000
 NRG           NH2    N    N         0.000      0.000    0.000    0.000
 NRG           HNH2   H    H         0.000      0.000    0.000    0.000
 NRG           NE     N    NH1       0.000      0.000    0.000    0.000
 NRG           HNE    H    H         0.000      0.000    0.000    0.000
 NRG           CD     C    CH2       0.000      0.000    0.000    0.000
 NRG           HCD1   H    H         0.000      0.000    0.000    0.000
 NRG           HCD2   H    H         0.000      0.000    0.000    0.000
 NRG           CG     C    CH2       0.000      0.000    0.000    0.000
 NRG           HCG1   H    H         0.000      0.000    0.000    0.000
 NRG           HCG2   H    H         0.000      0.000    0.000    0.000
 NRG           CB     C    CH2       0.000      0.000    0.000    0.000
 NRG           HCB1   H    H         0.000      0.000    0.000    0.000
 NRG           HCB2   H    H         0.000      0.000    0.000    0.000
 NRG           CA     C    CH1       0.000      0.000    0.000    0.000
 NRG           HCA    H    H         0.000      0.000    0.000    0.000
 NRG           N      N    NH2       0.000      0.000    0.000    0.000
 NRG           HN2    H    H         0.000      0.000    0.000    0.000
 NRG           HN1    H    H         0.000      0.000    0.000    0.000
 NRG           C      C    C         0.000      0.000    0.000    0.000
 NRG           OA1    O    OC       -0.500      0.000    0.000    0.000
 NRG           OA2    O    OC       -0.500      0.000    0.000    0.000
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
 NRG      O3     n/a    N1     START
 NRG      N1     O3     NH1    .
 NRG      O2     N1     .      .
 NRG      NH1    N1     CZ     .
 NRG      HNH1   NH1    .      .
 NRG      CZ     NH1    NE     .
 NRG      NH2    CZ     HNH2   .
 NRG      HNH2   NH2    .      .
 NRG      NE     CZ     CD     .
 NRG      HNE    NE     .      .
 NRG      CD     NE     CG     .
 NRG      HCD1   CD     .      .
 NRG      HCD2   CD     .      .
 NRG      CG     CD     CB     .
 NRG      HCG1   CG     .      .
 NRG      HCG2   CG     .      .
 NRG      CB     CG     CA     .
 NRG      HCB1   CB     .      .
 NRG      HCB2   CB     .      .
 NRG      CA     CB     C      .
 NRG      HCA    CA     .      .
 NRG      N      CA     HN1    .
 NRG      HN2    N      .      .
 NRG      HN1    N      .      .
 NRG      C      CA     OA2    .
 NRG      OA1    C      .      .
 NRG      OA2    C      .      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
 NRG      N      CA        single      1.450    0.020
 NRG      HN1    N         single      1.010    0.020
 NRG      HN2    N         single      1.010    0.020
 NRG      CA     CB        single      1.524    0.020
 NRG      C      CA        single      1.500    0.020
 NRG      HCA    CA        single      1.099    0.020
 NRG      CB     CG        single      1.524    0.020
 NRG      HCB1   CB        single      1.092    0.020
 NRG      HCB2   CB        single      1.092    0.020
 NRG      CG     CD        single      1.524    0.020
 NRG      HCG1   CG        single      1.092    0.020
 NRG      HCG2   CG        single      1.092    0.020
 NRG      CD     NE        single      1.450    0.020
 NRG      HCD1   CD        single      1.092    0.020
 NRG      HCD2   CD        single      1.092    0.020
 NRG      NE     CZ        single      1.330    0.020
 NRG      HNE    NE        single      1.010    0.020
 NRG      CZ     NH1       single      1.330    0.020
 NRG      NH2    CZ        double      1.260    0.020
 NRG      NH1    N1        single      1.320    0.020
 NRG      HNH1   NH1       single      1.010    0.020
 NRG      HNH2   NH2       single      0.954    0.020
 NRG      OA1    C         deloc       1.250    0.020
 NRG      OA2    C         deloc       1.250    0.020
 NRG      O2     N1        single      1.400    0.020
 NRG      N1     O3        double      1.220    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
 NRG      O3     N1     O2      120.000    3.000
 NRG      O3     N1     NH1     120.000    3.000
 NRG      O2     N1     NH1     120.000    3.000
 NRG      N1     NH1    HNH1    120.000    3.000
 NRG      N1     NH1    CZ      120.000    3.000
 NRG      HNH1   NH1    CZ      120.000    3.000
 NRG      NH1    CZ     NH2     120.000    3.000
 NRG      NH1    CZ     NE      120.000    3.000
 NRG      NH2    CZ     NE      120.000    3.000
 NRG      CZ     NH2    HNH2    120.000    3.000
 NRG      CZ     NE     HNE     120.000    3.000
 NRG      CZ     NE     CD      121.500    3.000
 NRG      HNE    NE     CD      118.500    3.000
 NRG      NE     CD     HCD1    109.470    3.000
 NRG      NE     CD     HCD2    109.470    3.000
 NRG      NE     CD     CG      112.000    3.000
 NRG      HCD1   CD     HCD2    107.900    3.000
 NRG      HCD1   CD     CG      109.470    3.000
 NRG      HCD2   CD     CG      109.470    3.000
 NRG      CD     CG     HCG1    109.470    3.000
 NRG      CD     CG     HCG2    109.470    3.000
 NRG      CD     CG     CB      111.000    3.000
 NRG      HCG1   CG     HCG2    107.900    3.000
 NRG      HCG1   CG     CB      109.470    3.000
 NRG      HCG2   CG     CB      109.470    3.000
 NRG      CG     CB     HCB1    109.470    3.000
 NRG      CG     CB     HCB2    109.470    3.000
 NRG      CG     CB     CA      111.000    3.000
 NRG      HCB1   CB     HCB2    107.900    3.000
 NRG      HCB1   CB     CA      109.470    3.000
 NRG      HCB2   CB     CA      109.470    3.000
 NRG      CB     CA     HCA     108.340    3.000
 NRG      CB     CA     N       109.470    3.000
 NRG      CB     CA     C       109.470    3.000
 NRG      HCA    CA     N       109.470    3.000
 NRG      HCA    CA     C       108.810    3.000
 NRG      N      CA     C       109.470    3.000
 NRG      CA     N      HN2     120.000    3.000
 NRG      CA     N      HN1     120.000    3.000
 NRG      HN2    N      HN1     120.000    3.000
 NRG      CA     C      OA1     118.500    3.000
 NRG      CA     C      OA2     118.500    3.000
 NRG      OA1    C      OA2     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
 NRG      var_1    O3     N1     NH1    CZ         0.000   20.000   1
 NRG      CONST_1  N1     NH1    CZ     NE         0.000    0.000   0
 NRG      CONST_2  NH1    CZ     NH2    HNH2       0.000    0.000   0
 NRG      CONST_3  NH1    CZ     NE     CD         0.000    0.000   0
 NRG      var_2    CZ     NE     CD     CG         0.000   20.000   3
 NRG      var_3    NE     CD     CG     CB         0.000   20.000   3
 NRG      var_4    CD     CG     CB     CA         0.000   20.000   3
 NRG      var_5    CG     CB     CA     C          0.000   20.000   3
 NRG      var_6    CB     CA     N      HN1        0.000   20.000   1
 NRG      var_7    CB     CA     C      OA2        0.000   20.000   3
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
 NRG      chir_01  CA     N      CB     C         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
 NRG      plan-1    N         0.020
 NRG      plan-1    CA        0.020
 NRG      plan-1    HN1       0.020
 NRG      plan-1    HN2       0.020
 NRG      plan-2    NE        0.020
 NRG      plan-2    CD        0.020
 NRG      plan-2    CZ        0.020
 NRG      plan-2    HNE       0.020
 NRG      plan-3    CZ        0.020
 NRG      plan-3    NE        0.020
 NRG      plan-3    NH1       0.020
 NRG      plan-3    NH2       0.020
 NRG      plan-3    HNH2      0.020
 NRG      plan-3    HNE       0.020
 NRG      plan-3    HNH1      0.020
 NRG      plan-4    NH1       0.020
 NRG      plan-4    CZ        0.020
 NRG      plan-4    N1        0.020
 NRG      plan-4    HNH1      0.020
 NRG      plan-5    C         0.020
 NRG      plan-5    CA        0.020
 NRG      plan-5    OA1       0.020
 NRG      plan-5    OA2       0.020
 NRG      plan-6    N1        0.020
 NRG      plan-6    NH1       0.020
 NRG      plan-6    O2        0.020
 NRG      plan-6    O3        0.020
 NRG      plan-6    HNH1      0.020
# ------------------------------------------------------
