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
HGA      HGA 'GLUTAMINE HYDROXAMATE               ' non-polymer        20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGA
#
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
 HGA           OXT    O    OC       -0.500      0.000    0.000    0.000
 HGA           C      C    C         0.000     -0.677   -0.621   -0.848
 HGA           O      O    OC       -0.500     -0.434   -1.826   -1.084
 HGA           CA     C    CH1       0.000     -1.788    0.080   -1.588
 HGA           HA     H    H         0.000     -1.543    1.147   -1.689
 HGA           N      N    NH2       0.000     -1.940   -0.515   -2.921
 HGA           HN2    H    H         0.000     -1.283   -1.214   -3.248
 HGA           HN1    H    H         0.000     -2.704   -0.231   -3.524
 HGA           CB     C    CH2       0.000     -3.095   -0.071   -0.809
 HGA           HB1    H    H         0.000     -2.980    0.370    0.183
 HGA           HB2    H    H         0.000     -3.338   -1.131   -0.708
 HGA           CG     C    CH2       0.000     -4.221    0.642   -1.558
 HGA           HG1    H    H         0.000     -4.333    0.200   -2.551
 HGA           HG2    H    H         0.000     -3.976    1.701   -1.658
 HGA           CD     C    C         0.000     -5.509    0.492   -0.792
 HGA           OE1    O    O         0.000     -5.525   -0.123    0.253
 HGA           NE2    N    NH1       0.000     -6.644    1.044   -1.266
 HGA           HNE    H    H         0.000     -6.632    1.557   -2.135
 HGA           OZ2    O    OH1       0.000     -7.854    0.904   -0.545
 HGA           HOZ    H    H         0.000     -8.675    1.298   -0.881
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
 HGA      OXT    n/a    C      START
 HGA      C      OXT    CA     .
 HGA      O      C      .      .
 HGA      CA     C      CB     .
 HGA      HA     CA     .      .
 HGA      N      CA     HN1    .
 HGA      HN2    N      .      .
 HGA      HN1    N      .      .
 HGA      CB     CA     CG     .
 HGA      HB1    CB     .      .
 HGA      HB2    CB     .      .
 HGA      CG     CB     CD     .
 HGA      HG1    CG     .      .
 HGA      HG2    CG     .      .
 HGA      CD     CG     NE2    .
 HGA      OE1    CD     .      .
 HGA      NE2    CD     OZ2    .
 HGA      HNE    NE2    .      .
 HGA      OZ2    NE2    HOZ    .
 HGA      HOZ    OZ2    .      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
 HGA      N      CA        single      1.450    0.020
 HGA      HN1    N         single      1.010    0.020
 HGA      HN2    N         single      1.010    0.020
 HGA      CB     CA        single      1.524    0.020
 HGA      CA     C         single      1.500    0.020
 HGA      HA     CA        single      1.099    0.020
 HGA      CG     CB        single      1.524    0.020
 HGA      HB1    CB        single      1.092    0.020
 HGA      HB2    CB        single      1.092    0.020
 HGA      CD     CG        single      1.510    0.020
 HGA      HG1    CG        single      1.092    0.020
 HGA      HG2    CG        single      1.092    0.020
 HGA      OE1    CD        double      1.220    0.020
 HGA      NE2    CD        single      1.330    0.020
 HGA      OZ2    NE2       single      1.392    0.020
 HGA      HNE    NE2       single      1.010    0.020
 HGA      HOZ    OZ2       single      0.967    0.020
 HGA      O      C         deloc       1.250    0.020
 HGA      C      OXT       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
 HGA      OXT    C      O       123.000    3.000
 HGA      OXT    C      CA      118.500    3.000
 HGA      O      C      CA      118.500    3.000
 HGA      C      CA     HA      108.810    3.000
 HGA      C      CA     N       109.470    3.000
 HGA      C      CA     CB      109.470    3.000
 HGA      HA     CA     N       109.470    3.000
 HGA      HA     CA     CB      108.340    3.000
 HGA      N      CA     CB      109.470    3.000
 HGA      CA     N      HN2     120.000    3.000
 HGA      CA     N      HN1     120.000    3.000
 HGA      HN2    N      HN1     120.000    3.000
 HGA      CA     CB     HB1     109.470    3.000
 HGA      CA     CB     HB2     109.470    3.000
 HGA      CA     CB     CG      111.000    3.000
 HGA      HB1    CB     HB2     107.900    3.000
 HGA      HB1    CB     CG      109.470    3.000
 HGA      HB2    CB     CG      109.470    3.000
 HGA      CB     CG     HG1     109.470    3.000
 HGA      CB     CG     HG2     109.470    3.000
 HGA      CB     CG     CD      109.470    3.000
 HGA      HG1    CG     HG2     107.900    3.000
 HGA      HG1    CG     CD      109.470    3.000
 HGA      HG2    CG     CD      109.470    3.000
 HGA      CG     CD     OE1     120.500    3.000
 HGA      CG     CD     NE2     116.500    3.000
 HGA      OE1    CD     NE2     123.000    3.000
 HGA      CD     NE2    HNE     120.000    3.000
 HGA      CD     NE2    OZ2     120.000    3.000
 HGA      HNE    NE2    OZ2     120.200    3.000
 HGA      NE2    OZ2    HOZ     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
 HGA      var_1    OXT    C      CA     CB       -89.960   20.000   3
 HGA      var_2    C      CA     N      HN1      173.771   20.000   1
 HGA      var_3    C      CA     CB     CG       179.931   20.000   3
 HGA      var_4    CA     CB     CG     CD       179.955   20.000   3
 HGA      var_5    CB     CG     CD     NE2     -179.994   20.000   3
 HGA      CONST_1  CG     CD     NE2    OZ2      180.000    0.000   0
 HGA      var_6    CD     NE2    OZ2    HOZ     -179.972   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
 HGA      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
 HGA      plan-1    N         0.020
 HGA      plan-1    CA        0.020
 HGA      plan-1    HN1       0.020
 HGA      plan-1    HN2       0.020
 HGA      plan-2    CD        0.020
 HGA      plan-2    CG        0.020
 HGA      plan-2    OE1       0.020
 HGA      plan-2    NE2       0.020
 HGA      plan-2    HNE       0.020
 HGA      plan-3    NE2       0.020
 HGA      plan-3    CD        0.020
 HGA      plan-3    OZ2       0.020
 HGA      plan-3    HNE       0.020
 HGA      plan-4    C         0.020
 HGA      plan-4    CA        0.020
 HGA      plan-4    O         0.020
 HGA      plan-4    OXT       0.020
# ------------------------------------------------------
