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
NIG      NIG 'N-(IMINOMETHYL)-L-GLUTAMIC ACID     ' non-polymer        20  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NIG
#
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
 NIG           O2     O    OC       -0.500      0.000    0.000    0.000
 NIG           C      C    C         0.000     -1.123   -0.071    0.547
 NIG           O1     O    OC       -0.500     -1.207   -0.198    1.789
 NIG           CA     C    CH1       0.000     -2.374   -0.002   -0.290
 NIG           HA     H    H         0.000     -2.378   -0.831   -1.012
 NIG           N      N    NH1       0.000     -3.549   -0.106    0.580
 NIG           HN     H    H         0.000     -4.011    0.730    0.907
 NIG           CF     C    C1        0.000     -4.021   -1.338    0.948
 NIG           HF     H    H         0.000     -4.885   -1.415    1.587
 NIG           NF     N    N         0.000     -3.429   -2.409    0.530
 NIG           HNF    H    H         0.000     -2.659   -2.352   -0.040
 NIG           CB     C    CH2       0.000     -2.413    1.330   -1.042
 NIG           HB1    H    H         0.000     -1.494    1.447   -1.621
 NIG           HB2    H    H         0.000     -2.498    2.149   -0.326
 NIG           CG     C    CH2       0.000     -3.618    1.348   -1.986
 NIG           HG1    H    H         0.000     -4.535    1.229   -1.406
 NIG           HG2    H    H         0.000     -3.531    0.527   -2.701
 NIG           CD     C    C         0.000     -3.655    2.659   -2.726
 NIG           OE1    O    OC       -0.500     -2.776    3.523   -2.514
 NIG           OE2    O    OC       -0.500     -4.565    2.885   -3.554
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
 NIG      O2     n/a    C      START
 NIG      C      O2     CA     .
 NIG      O1     C      .      .
 NIG      CA     C      CB     .
 NIG      HA     CA     .      .
 NIG      N      CA     CF     .
 NIG      HN     N      .      .
 NIG      CF     N      NF     .
 NIG      HF     CF     .      .
 NIG      NF     CF     HNF    .
 NIG      HNF    NF     .      .
 NIG      CB     CA     CG     .
 NIG      HB1    CB     .      .
 NIG      HB2    CB     .      .
 NIG      CG     CB     CD     .
 NIG      HG1    CG     .      .
 NIG      HG2    CG     .      .
 NIG      CD     CG     OE2    .
 NIG      OE1    CD     .      .
 NIG      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
 NIG      O1     C         deloc       1.250    0.020
 NIG      NF     CF        double      1.260    0.020
 NIG      HNF    NF        single      0.954    0.020
 NIG      CF     N         single      1.330    0.020
 NIG      HF     CF        single      1.077    0.020
 NIG      N      CA        single      1.450    0.020
 NIG      HN     N         single      1.010    0.020
 NIG      CB     CA        single      1.524    0.020
 NIG      CA     C         single      1.500    0.020
 NIG      HA     CA        single      1.099    0.020
 NIG      CG     CB        single      1.524    0.020
 NIG      HB1    CB        single      1.092    0.020
 NIG      HB2    CB        single      1.092    0.020
 NIG      CD     CG        single      1.510    0.020
 NIG      HG1    CG        single      1.092    0.020
 NIG      HG2    CG        single      1.092    0.020
 NIG      OE1    CD        deloc       1.250    0.020
 NIG      OE2    CD        deloc       1.250    0.020
 NIG      C      O2        deloc       1.250    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
 NIG      O2     C      O1      123.000    3.000
 NIG      O2     C      CA      118.500    3.000
 NIG      O1     C      CA      118.500    3.000
 NIG      C      CA     HA      108.810    3.000
 NIG      C      CA     N       111.600    3.000
 NIG      C      CA     CB      109.470    3.000
 NIG      HA     CA     N       108.550    3.000
 NIG      HA     CA     CB      108.340    3.000
 NIG      N      CA     CB      110.000    3.000
 NIG      CA     N      HN      118.500    3.000
 NIG      CA     N      CF      120.000    3.000
 NIG      HN     N      CF      120.000    3.000
 NIG      N      CF     HF      120.000    3.000
 NIG      N      CF     NF      120.000    3.000
 NIG      HF     CF     NF      120.000    3.000
 NIG      CF     NF     HNF     120.000    3.000
 NIG      CA     CB     HB1     109.470    3.000
 NIG      CA     CB     HB2     109.470    3.000
 NIG      CA     CB     CG      111.000    3.000
 NIG      HB1    CB     HB2     107.900    3.000
 NIG      HB1    CB     CG      109.470    3.000
 NIG      HB2    CB     CG      109.470    3.000
 NIG      CB     CG     HG1     109.470    3.000
 NIG      CB     CG     HG2     109.470    3.000
 NIG      CB     CG     CD      109.470    3.000
 NIG      HG1    CG     HG2     107.900    3.000
 NIG      HG1    CG     CD      109.470    3.000
 NIG      HG2    CG     CD      109.470    3.000
 NIG      CG     CD     OE1     118.500    3.000
 NIG      CG     CD     OE2     118.500    3.000
 NIG      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
 NIG      var_1    O2     C      CA     CB       -59.985   20.000   3
 NIG      var_2    C      CA     N      CF       -85.006   20.000   3
 NIG      var_3    CA     N      CF     NF         0.041   20.000   1
 NIG      CONST_1  N      CF     NF     HNF       -0.029    0.000   0
 NIG      var_4    C      CA     CB     CG       174.988   20.000   3
 NIG      var_5    CA     CB     CG     CD      -180.000   20.000   3
 NIG      var_6    CB     CG     CD     OE2     -179.998   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
 NIG      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
 NIG      plan-1    NF        0.020
 NIG      plan-1    CF        0.020
 NIG      plan-1    HNF       0.020
 NIG      plan-1    N         0.020
 NIG      plan-1    HF        0.020
 NIG      plan-1    HN        0.020
 NIG      plan-2    N         0.020
 NIG      plan-2    CF        0.020
 NIG      plan-2    CA        0.020
 NIG      plan-2    HN        0.020
 NIG      plan-2    HF        0.020
 NIG      plan-3    CD        0.020
 NIG      plan-3    CG        0.020
 NIG      plan-3    OE1       0.020
 NIG      plan-3    OE2       0.020
 NIG      plan-4    C         0.020
 NIG      plan-4    O1        0.020
 NIG      plan-4    CA        0.020
 NIG      plan-4    O2        0.020
# ------------------------------------------------------
