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
GLX      GLX 'GLU/GLN AMBIGUOUS                   ' non-polymer        22   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLX
#
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
 GLX           O      O    O         0.000      0.000    0.000    0.000
 GLX           C      C    C1        0.000      0.639    0.962   -0.399
 GLX           H      H    H         0.000      0.372    1.945   -0.049
 GLX           CA     C    CH1       0.000      1.797    0.820   -1.373
 GLX           HA     H    H         0.000      1.795   -0.189   -1.809
 GLX           N      N    NH2       0.000      1.646    1.828   -2.441
 GLX           HN2    H    H         0.000      0.821    2.418   -2.479
 GLX           HN1    H    H         0.000      2.366    1.941   -3.148
 GLX           CB     C    CH2       0.000      3.112    1.043   -0.569
 GLX           HB1    H    H         0.000      2.862    0.769    0.458
 GLX           HB2    H    H         0.000      3.293    2.119   -0.623
 GLX           CG     C    CH2       0.000      4.387    0.278   -1.016
 GLX           HG1    H    H         0.000      5.079    0.993   -1.466
 GLX           HG2    H    H         0.000      4.100   -0.466   -1.762
 GLX           CD     C    CH1       0.000      5.074   -0.426    0.180
 GLX           HD     H    H         0.000      5.532    0.519    0.505
 GLX           XE2    N    NH2       0.000      6.160   -0.979    0.164
 GLX           HE22   H    H         0.000      6.595   -1.037   -0.703
 GLX           HE21   H    H         0.000      6.482   -1.308    1.021
 GLX           XE1    N    NH2       0.000      4.337   -0.471    1.252
 GLX           HE12   H    H         0.000      3.472   -0.001    1.228
 GLX           HE11   H    H         0.000      4.690   -0.973    2.024
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
 GLX      O      n/a    C      START
 GLX      C      O      CA     .
 GLX      H      C      .      .
 GLX      CA     C      CB     .
 GLX      HA     CA     .      .
 GLX      N      CA     HN1    .
 GLX      HN2    N      .      .
 GLX      HN1    N      .      .
 GLX      CB     CA     CG     .
 GLX      HB1    CB     .      .
 GLX      HB2    CB     .      .
 GLX      CG     CB     CD     .
 GLX      HG1    CG     .      .
 GLX      HG2    CG     .      .
 GLX      CD     CG     XE1    .
 GLX      HD     CD     .      .
 GLX      XE2    CD     HE21   .
 GLX      HE22   XE2    .      .
 GLX      HE21   XE2    .      .
 GLX      XE1    CD     HE11   .
 GLX      HE12   XE1    .      .
 GLX      HE11   XE1    .      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
 GLX      N      CA        single      1.450    0.020
 GLX      CA     C         single      1.510    0.020
 GLX      CB     CA        single      1.524    0.020
 GLX      HA     CA        single      1.099    0.020
 GLX      C      O         double      1.220    0.020
 GLX      H      C         single      1.077    0.020
 GLX      CG     CB        single      1.524    0.020
 GLX      HB1    CB        single      1.092    0.020
 GLX      HB2    CB        single      1.092    0.020
 GLX      CD     CG        single      1.524    0.020
 GLX      HG1    CG        single      1.092    0.020
 GLX      HG2    CG        single      1.092    0.020
 GLX      XE1    CD        single      1.450    0.020
 GLX      XE2    CD        single      1.450    0.020
 GLX      HD     CD        single      1.099    0.020
 GLX      HN1    N         single      1.010    0.020
 GLX      HN2    N         single      1.010    0.020
 GLX      HE11   XE1       single      1.010    0.020
 GLX      HE12   XE1       single      1.010    0.020
 GLX      HE21   XE2       single      1.010    0.020
 GLX      HE22   XE2       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
 GLX      O      C      H       123.000    3.000
 GLX      O      C      CA      120.500    3.000
 GLX      H      C      CA      120.000    3.000
 GLX      C      CA     HA      108.810    3.000
 GLX      C      CA     N       109.470    3.000
 GLX      C      CA     CB      109.470    3.000
 GLX      HA     CA     N       109.470    3.000
 GLX      HA     CA     CB      108.340    3.000
 GLX      N      CA     CB      109.470    3.000
 GLX      CA     N      HN2     120.000    3.000
 GLX      CA     N      HN1     120.000    3.000
 GLX      HN2    N      HN1     120.000    3.000
 GLX      CA     CB     HB1     109.470    3.000
 GLX      CA     CB     HB2     109.470    3.000
 GLX      CA     CB     CG      111.000    3.000
 GLX      HB1    CB     HB2     107.900    3.000
 GLX      HB1    CB     CG      109.470    3.000
 GLX      HB2    CB     CG      109.470    3.000
 GLX      CB     CG     HG1     109.470    3.000
 GLX      CB     CG     HG2     109.470    3.000
 GLX      CB     CG     CD      111.000    3.000
 GLX      HG1    CG     HG2     107.900    3.000
 GLX      HG1    CG     CD      109.470    3.000
 GLX      HG2    CG     CD      109.470    3.000
 GLX      CG     CD     HD      108.340    3.000
 GLX      CG     CD     XE2     109.470    3.000
 GLX      CG     CD     XE1     109.470    3.000
 GLX      HD     CD     XE2     109.470    3.000
 GLX      HD     CD     XE1     109.470    3.000
 GLX      XE2    CD     XE1     109.470    3.000
 GLX      CD     XE2    HE22    120.000    3.000
 GLX      CD     XE2    HE21    120.000    3.000
 GLX      HE22   XE2    HE21    120.000    3.000
 GLX      CD     XE1    HE12    120.000    3.000
 GLX      CD     XE1    HE11    120.000    3.000
 GLX      HE12   XE1    HE11    120.000    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
 GLX      var_1    O      C      CA     CB      -106.273   20.000   1
 GLX      var_2    C      CA     N      HN1      175.000   20.000   1
 GLX      var_3    C      CA     CB     CG       148.277   20.000   3
 GLX      var_4    CA     CB     CG     CD      -130.711   20.000   3
 GLX      var_5    CB     CG     CD     XE1       12.752   20.000   3
 GLX      var_6    CG     CD     XE2    HE21     175.000   20.000   1
 GLX      var_7    CG     CD     XE1    HE11     175.000   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
 GLX      chir_01  CA     N      C      CB        positiv
 GLX      chir_02  CD     CG     XE1    XE2       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
 GLX      plan-1    N         0.020
 GLX      plan-1    CA        0.020
 GLX      plan-1    HN1       0.020
 GLX      plan-1    HN2       0.020
 GLX      plan-2    C         0.020
 GLX      plan-2    CA        0.020
 GLX      plan-2    O         0.020
 GLX      plan-2    H         0.020
 GLX      plan-3    XE1       0.020
 GLX      plan-3    CD        0.020
 GLX      plan-3    HE11      0.020
 GLX      plan-3    HE12      0.020
 GLX      plan-4    XE2       0.020
 GLX      plan-4    CD        0.020
 GLX      plan-4    HE21      0.020
 GLX      plan-4    HE22      0.020
# ------------------------------------------------------
