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
GGB      GGB 'L-CANAVANINE                        ' non-polymer        23  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGB
#
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
 GGB           OA2    O    OC       -0.500      0.000    0.000    0.000
 GGB           C      C    C         0.000     -0.677   -0.679   -0.804
 GGB           OA1    O    OC       -0.500     -0.374   -1.873   -1.024
 GGB           CA     C    CH1       0.000     -1.857   -0.059   -1.507
 GGB           HCA    H    H         0.000     -1.679    1.017   -1.641
 GGB           N      N    NH2       0.000     -2.033   -0.693   -2.820
 GGB           HN2    H    H         0.000     -1.352   -1.362   -3.161
 GGB           HN1A   H    H         0.000     -2.837   -0.466   -3.394
 GGB           CB     C    CH2       0.000     -3.118   -0.265   -0.667
 GGB           HCB1   H    H         0.000     -2.986    0.206    0.309
 GGB           HCB2   H    H         0.000     -3.294   -1.335   -0.532
 GGB           CG     C    CH2       0.000     -4.315    0.363   -1.380
 GGB           HCG1   H    H         0.000     -4.445   -0.109   -2.356
 GGB           HCG2   H    H         0.000     -4.137    1.432   -1.515
 GGB           OD     O    O2        0.000     -5.493    0.171   -0.597
 GGB           NE     N    NH1       0.000     -6.561    0.772   -1.305
 GGB           HNE    H    H         0.000     -6.388    1.222   -2.192
 GGB           CZ     C    C         0.000     -7.833    0.743   -0.787
 GGB           NH2    N    NH2       0.000     -8.870    1.326   -1.474
 GGB           HN22   H    H         0.000     -8.710    1.784   -2.370
 GGB           HN21   H    H         0.000     -9.817    1.311   -1.101
 GGB           NH1    N    N         0.000     -8.058    0.162    0.358
 GGB           HN1    H    H         0.000     -8.944    0.134    0.732
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
 GGB      OA2    n/a    C      START
 GGB      C      OA2    CA     .
 GGB      OA1    C      .      .
 GGB      CA     C      CB     .
 GGB      HCA    CA     .      .
 GGB      N      CA     HN1A   .
 GGB      HN2    N      .      .
 GGB      HN1A   N      .      .
 GGB      CB     CA     CG     .
 GGB      HCB1   CB     .      .
 GGB      HCB2   CB     .      .
 GGB      CG     CB     OD     .
 GGB      HCG1   CG     .      .
 GGB      HCG2   CG     .      .
 GGB      OD     CG     NE     .
 GGB      NE     OD     CZ     .
 GGB      HNE    NE     .      .
 GGB      CZ     NE     NH1    .
 GGB      NH2    CZ     HN21   .
 GGB      HN22   NH2    .      .
 GGB      HN21   NH2    .      .
 GGB      NH1    CZ     HN1    .
 GGB      HN1    NH1    .      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
 GGB      N      CA        single      1.450    0.020
 GGB      HN1A   N         single      1.010    0.020
 GGB      HN2    N         single      1.010    0.020
 GGB      CB     CA        single      1.524    0.020
 GGB      CA     C         single      1.500    0.020
 GGB      HCA    CA        single      1.099    0.020
 GGB      CG     CB        single      1.524    0.020
 GGB      HCB1   CB        single      1.092    0.020
 GGB      HCB2   CB        single      1.092    0.020
 GGB      OD     CG        single      1.426    0.020
 GGB      HCG1   CG        single      1.092    0.020
 GGB      HCG2   CG        single      1.092    0.020
 GGB      OA1    C         deloc       1.250    0.020
 GGB      C      OA2       deloc       1.250    0.020
 GGB      NE     OD        single      1.335    0.020
 GGB      CZ     NE        single      1.330    0.020
 GGB      HNE    NE        single      1.010    0.020
 GGB      NH1    CZ        double      1.260    0.020
 GGB      NH2    CZ        single      1.332    0.020
 GGB      HN1    NH1       single      0.954    0.020
 GGB      HN21   NH2       single      1.010    0.020
 GGB      HN22   NH2       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
 GGB      OA2    C      OA1     123.000    3.000
 GGB      OA2    C      CA      118.500    3.000
 GGB      OA1    C      CA      118.500    3.000
 GGB      C      CA     HCA     108.810    3.000
 GGB      C      CA     N       109.470    3.000
 GGB      C      CA     CB      109.470    3.000
 GGB      HCA    CA     N       109.470    3.000
 GGB      HCA    CA     CB      108.340    3.000
 GGB      N      CA     CB      109.470    3.000
 GGB      CA     N      HN2     120.000    3.000
 GGB      CA     N      HN1A    120.000    3.000
 GGB      HN2    N      HN1A    120.000    3.000
 GGB      CA     CB     HCB1    109.470    3.000
 GGB      CA     CB     HCB2    109.470    3.000
 GGB      CA     CB     CG      111.000    3.000
 GGB      HCB1   CB     HCB2    107.900    3.000
 GGB      HCB1   CB     CG      109.470    3.000
 GGB      HCB2   CB     CG      109.470    3.000
 GGB      CB     CG     HCG1    109.470    3.000
 GGB      CB     CG     HCG2    109.470    3.000
 GGB      CB     CG     OD      109.470    3.000
 GGB      HCG1   CG     HCG2    107.900    3.000
 GGB      HCG1   CG     OD      109.470    3.000
 GGB      HCG2   CG     OD      109.470    3.000
 GGB      CG     OD     NE      120.000    3.000
 GGB      OD     NE     HNE     120.000    3.000
 GGB      OD     NE     CZ      120.000    3.000
 GGB      HNE    NE     CZ      120.000    3.000
 GGB      NE     CZ     NH2     120.000    3.000
 GGB      NE     CZ     NH1     120.000    3.000
 GGB      NH2    CZ     NH1     120.000    3.000
 GGB      CZ     NH2    HN22    120.000    3.000
 GGB      CZ     NH2    HN21    120.000    3.000
 GGB      HN22   NH2    HN21    120.000    3.000
 GGB      CZ     NH1    HN1     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
 GGB      var_1    OA2    C      CA     CB       -89.968   20.000   3
 GGB      var_2    C      CA     N      HN1A     173.834   20.000   1
 GGB      var_3    C      CA     CB     CG      -179.980   20.000   3
 GGB      var_4    CA     CB     CG     OD      -179.994   20.000   3
 GGB      var_5    CB     CG     OD     NE       179.964   20.000   1
 GGB      var_6    CG     OD     NE     CZ       179.977   20.000   1
 GGB      CONST_1  OD     NE     CZ     NH1        0.000    0.000   0
 GGB      CONST_2  NE     CZ     NH2    HN21     180.000    0.000   0
 GGB      CONST_3  NE     CZ     NH1    HN1      180.000    0.000   0
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
 GGB      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
 GGB      plan-1    N         0.020
 GGB      plan-1    CA        0.020
 GGB      plan-1    HN1A      0.020
 GGB      plan-1    HN2       0.020
 GGB      plan-2    C         0.020
 GGB      plan-2    CA        0.020
 GGB      plan-2    OA1       0.020
 GGB      plan-2    OA2       0.020
 GGB      plan-3    NE        0.020
 GGB      plan-3    OD        0.020
 GGB      plan-3    CZ        0.020
 GGB      plan-3    HNE       0.020
 GGB      plan-4    CZ        0.020
 GGB      plan-4    NE        0.020
 GGB      plan-4    NH1       0.020
 GGB      plan-4    NH2       0.020
 GGB      plan-4    HN1       0.020
 GGB      plan-4    HNE       0.020
 GGB      plan-4    HN22      0.020
 GGB      plan-4    HN21      0.020
 GGB      plan-5    NH2       0.020
 GGB      plan-5    CZ        0.020
 GGB      plan-5    HN21      0.020
 GGB      plan-5    HN22      0.020
# ------------------------------------------------------
