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
ILG      ILG 'GLUTAMYL GROUP                      ' peptide            18   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ILG
#
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
 ILG           N      N    NT3       1.000      0.000    0.000    0.000
 ILG           HN1    H    H         0.000      0.859    0.322   -0.471
 ILG           HN2    H    H         0.000      0.174   -0.100    1.012
 ILG           HN3    H    H         0.000     -0.293   -0.907   -0.394
 ILG           CA     C    CH1       0.000     -1.066    0.987   -0.212
 ILG           HA     H    H         0.000     -1.194    1.163   -1.289
 ILG           CB     C    CH2       0.000     -2.375    0.457    0.377
 ILG           HB2    H    H         0.000     -3.146    1.227    0.299
 ILG           HB3    H    H         0.000     -2.224    0.200    1.427
 ILG           CG     C    CH2       0.000     -2.816   -0.787   -0.396
 ILG           HG2    H    H         0.000     -2.043   -1.555   -0.319
 ILG           HG3    H    H         0.000     -2.966   -0.528   -1.446
 ILG           CD     C    C1        0.000     -4.105   -1.309    0.183
 ILG           HD     H    H         0.000     -4.169   -1.540    1.233
 ILG           OE1    O    O         0.000     -5.067   -1.469   -0.529
 ILG           C      C    C         0.000     -0.698    2.280    0.468
 ILG           O      O    OC       -0.500      0.161    2.285    1.378
 ILG           OXT    O    OC       -0.500     -1.249    3.349    0.122
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
 ILG      N      n/a    CA     START
 ILG      HN1    N      .      .
 ILG      HN2    N      .      .
 ILG      HN3    N      .      .
 ILG      CA     N      C      .
 ILG      HA     CA     .      .
 ILG      CB     CA     CG     .
 ILG      HB2    CB     .      .
 ILG      HB3    CB     .      .
 ILG      CG     CB     CD     .
 ILG      HG2    CG     .      .
 ILG      HG3    CG     .      .
 ILG      CD     CG     OE1    .
 ILG      HD     CD     .      .
 ILG      OE1    CD     .      .
 ILG      C      CA     .      END
 ILG      O      C      .      .
 ILG      OXT    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
 ILG      CA     N         single      1.488    0.020
 ILG      C      CA        single      1.500    0.020
 ILG      CB     CA        single      1.524    0.020
 ILG      HA     CA        single      1.099    0.020
 ILG      O      C         deloc       1.250    0.020
 ILG      OXT    C         deloc       1.250    0.020
 ILG      CG     CB        single      1.524    0.020
 ILG      HB2    CB        single      1.092    0.020
 ILG      HB3    CB        single      1.092    0.020
 ILG      CD     CG        single      1.510    0.020
 ILG      HG2    CG        single      1.092    0.020
 ILG      HG3    CG        single      1.092    0.020
 ILG      OE1    CD        double      1.220    0.020
 ILG      HD     CD        single      1.077    0.020
 ILG      HN1    N         single      1.033    0.020
 ILG      HN2    N         single      1.033    0.020
 ILG      HN3    N         single      1.033    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
 ILG      HN1    N      HN2     109.470    3.000
 ILG      HN1    N      HN3     109.470    3.000
 ILG      HN2    N      HN3     109.470    3.000
 ILG      HN1    N      CA      109.470    3.000
 ILG      HN2    N      CA      109.470    3.000
 ILG      HN3    N      CA      109.470    3.000
 ILG      N      CA     HA      108.550    3.000
 ILG      N      CA     CB      110.000    3.000
 ILG      N      CA     C       111.600    3.000
 ILG      HA     CA     CB      108.340    3.000
 ILG      HA     CA     C       108.810    3.000
 ILG      CB     CA     C       109.470    3.000
 ILG      CA     CB     HB2     109.470    3.000
 ILG      CA     CB     HB3     109.470    3.000
 ILG      CA     CB     CG      111.000    3.000
 ILG      HB2    CB     HB3     107.900    3.000
 ILG      HB2    CB     CG      109.470    3.000
 ILG      HB3    CB     CG      109.470    3.000
 ILG      CB     CG     HG2     109.470    3.000
 ILG      CB     CG     HG3     109.470    3.000
 ILG      CB     CG     CD      109.470    3.000
 ILG      HG2    CG     HG3     107.900    3.000
 ILG      HG2    CG     CD      109.470    3.000
 ILG      HG3    CG     CD      109.470    3.000
 ILG      CG     CD     HD      120.000    3.000
 ILG      CG     CD     OE1     120.500    3.000
 ILG      HD     CD     OE1     123.000    3.000
 ILG      CA     C      O       118.500    3.000
 ILG      CA     C      OXT     118.500    3.000
 ILG      O      C      OXT     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
 ILG      var_1    HN3    N      CA     C        175.000   20.000   1
 ILG      var_2    N      CA     CB     CG       -64.971   20.000   3
 ILG      var_3    CA     CB     CG     CD       180.000   20.000   3
 ILG      var_4    CB     CG     CD     OE1      124.991   20.000   1
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
 ILG      chir_01  CA     N      C      CB        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
 ILG      plan-1    C         0.020
 ILG      plan-1    CA        0.020
 ILG      plan-1    O         0.020
 ILG      plan-1    OXT       0.020
 ILG      plan-2    CD        0.020
 ILG      plan-2    CG        0.020
 ILG      plan-2    OE1       0.020
 ILG      plan-2    HD        0.020
# ------------------------------------------------------
