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
NLG      NLG 'N-ACETYL-L-GLUTAMATE                ' non-polymer        22  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLG
#
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
 NLG           O7     O    O         0.000      0.000    0.000    0.000
 NLG           C7     C    C         0.000     -0.542    0.974    0.478
 NLG           C8     C    CH3       0.000      0.288    2.113    1.010
 NLG           H8C3   H    H         0.000      0.053    3.000    0.482
 NLG           H8C2   H    H         0.000      0.081    2.251    2.040
 NLG           H8C1   H    H         0.000      1.316    1.891    0.885
 NLG           N2     N    NH1       0.000     -1.888    1.036    0.533
 NLG           H2     H    H         0.000     -2.339    1.847    0.931
 NLG           CA     C    CH1       0.000     -2.694   -0.071    0.017
 NLG           HA     H    H         0.000     -2.138   -1.012    0.129
 NLG           C      C    C         0.000     -2.994    0.165   -1.441
 NLG           O      O    OC       -0.500     -3.148   -0.808   -2.212
 NLG           OXT    O    OC       -0.500     -3.089    1.332   -1.880
 NLG           CB     C    CH2       0.000     -4.005   -0.156    0.800
 NLG           HBC1   H    H         0.000     -4.606   -0.982    0.413
 NLG           HBC2   H    H         0.000     -4.557    0.779    0.687
 NLG           CG     C    CH2       0.000     -3.700   -0.394    2.279
 NLG           HGC1   H    H         0.000     -3.098    0.432    2.664
 NLG           HGC2   H    H         0.000     -3.146   -1.329    2.390
 NLG           CD     C    C         0.000     -4.991   -0.480    3.051
 NLG           OE1    O    OC       -0.500     -6.085   -0.357    2.457
 NLG           OE2    O    OC       -0.500     -4.970   -0.672    4.287
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
 NLG      O7     n/a    C7     START
 NLG      C7     O7     N2     .
 NLG      C8     C7     H8C1   .
 NLG      H8C3   C8     .      .
 NLG      H8C2   C8     .      .
 NLG      H8C1   C8     .      .
 NLG      N2     C7     CA     .
 NLG      H2     N2     .      .
 NLG      CA     N2     CB     .
 NLG      HA     CA     .      .
 NLG      C      CA     OXT    .
 NLG      O      C      .      .
 NLG      OXT    C      .      .
 NLG      CB     CA     CG     .
 NLG      HBC1   CB     .      .
 NLG      HBC2   CB     .      .
 NLG      CG     CB     CD     .
 NLG      HGC1   CG     .      .
 NLG      HGC2   CG     .      .
 NLG      CD     CG     OE2    .
 NLG      OE1    CD     .      .
 NLG      OE2    CD     .      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
 NLG      C      CA        single      1.500    0.020
 NLG      CB     CA        single      1.524    0.020
 NLG      CA     N2        single      1.450    0.020
 NLG      HA     CA        single      1.099    0.020
 NLG      OXT    C         deloc       1.250    0.020
 NLG      O      C         deloc       1.250    0.020
 NLG      CG     CB        single      1.524    0.020
 NLG      HBC1   CB        single      1.092    0.020
 NLG      HBC2   CB        single      1.092    0.020
 NLG      CD     CG        single      1.510    0.020
 NLG      HGC1   CG        single      1.092    0.020
 NLG      HGC2   CG        single      1.092    0.020
 NLG      OE1    CD        deloc       1.250    0.020
 NLG      OE2    CD        deloc       1.250    0.020
 NLG      C8     C7        single      1.500    0.020
 NLG      C7     O7        double      1.220    0.020
 NLG      N2     C7        single      1.330    0.020
 NLG      H8C1   C8        single      1.059    0.020
 NLG      H8C2   C8        single      1.059    0.020
 NLG      H8C3   C8        single      1.059    0.020
 NLG      H2     N2        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
 NLG      O7     C7     C8      123.000    3.000
 NLG      O7     C7     N2      123.000    3.000
 NLG      C8     C7     N2      116.500    3.000
 NLG      C7     C8     H8C3    109.470    3.000
 NLG      C7     C8     H8C2    109.470    3.000
 NLG      C7     C8     H8C1    109.470    3.000
 NLG      H8C3   C8     H8C2    109.470    3.000
 NLG      H8C3   C8     H8C1    109.470    3.000
 NLG      H8C2   C8     H8C1    109.470    3.000
 NLG      C7     N2     H2      120.000    3.000
 NLG      C7     N2     CA      121.500    3.000
 NLG      H2     N2     CA      118.500    3.000
 NLG      N2     CA     HA      108.550    3.000
 NLG      N2     CA     C       111.600    3.000
 NLG      N2     CA     CB      110.000    3.000
 NLG      HA     CA     C       108.810    3.000
 NLG      HA     CA     CB      108.340    3.000
 NLG      C      CA     CB      109.470    3.000
 NLG      CA     C      O       118.500    3.000
 NLG      CA     C      OXT     118.500    3.000
 NLG      O      C      OXT     123.000    3.000
 NLG      CA     CB     HBC1    109.470    3.000
 NLG      CA     CB     HBC2    109.470    3.000
 NLG      CA     CB     CG      111.000    3.000
 NLG      HBC1   CB     HBC2    107.900    3.000
 NLG      HBC1   CB     CG      109.470    3.000
 NLG      HBC2   CB     CG      109.470    3.000
 NLG      CB     CG     HGC1    109.470    3.000
 NLG      CB     CG     HGC2    109.470    3.000
 NLG      CB     CG     CD      109.470    3.000
 NLG      HGC1   CG     HGC2    107.900    3.000
 NLG      HGC1   CG     CD      109.470    3.000
 NLG      HGC2   CG     CD      109.470    3.000
 NLG      CG     CD     OE1     118.500    3.000
 NLG      CG     CD     OE2     118.500    3.000
 NLG      OE1    CD     OE2     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
 NLG      var_1    O7     C7     C8     H8C1       0.000   20.000   1
 NLG      CONST_1  O7     C7     N2     CA         0.000    0.000   0
 NLG      var_2    C7     N2     CA     CB       149.986   20.000   3
 NLG      var_3    N2     CA     C      OXT      -30.008   20.000   3
 NLG      var_4    N2     CA     CB     CG       -59.971   20.000   3
 NLG      var_5    CA     CB     CG     CD      -179.958   20.000   3
 NLG      var_6    CB     CG     CD     OE2     -179.952   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
 NLG      chir_01  CA     C      CB     N2        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
 NLG      plan-1    C         0.020
 NLG      plan-1    CA        0.020
 NLG      plan-1    OXT       0.020
 NLG      plan-1    O         0.020
 NLG      plan-2    CD        0.020
 NLG      plan-2    CG        0.020
 NLG      plan-2    OE1       0.020
 NLG      plan-2    OE2       0.020
 NLG      plan-3    C7        0.020
 NLG      plan-3    C8        0.020
 NLG      plan-3    O7        0.020
 NLG      plan-3    N2        0.020
 NLG      plan-3    H2        0.020
 NLG      plan-4    N2        0.020
 NLG      plan-4    CA        0.020
 NLG      plan-4    C7        0.020
 NLG      plan-4    H2        0.020
# ------------------------------------------------------
