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
BGX      BGX '4-METHYL-PYRROLINE-5-CARBOXYLIC ACID' non-polymer        17   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BGX
#
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
 BGX           O2     O    OC       -0.500      0.000    0.000    0.000
 BGX           C1     C    C         0.000     -1.024   -0.571   -0.436
 BGX           O1     O    OC       -0.500     -1.055   -1.262   -1.479
 BGX           C2     C    CH1       0.000     -2.192   -0.318    0.460
 BGX           HC2    H    H         0.000     -1.991   -0.670    1.481
 BGX           N1     N    NH1       0.000     -3.350   -0.985   -0.102
 BGX           HN1    H    H         0.000     -3.408   -1.983   -0.244
 BGX           C5     C    C1        0.000     -4.347   -0.118   -0.416
 BGX           HC5    H    H         0.000     -5.291   -0.411   -0.843
 BGX           C4     C    C1        0.000     -4.013    1.144   -0.129
 BGX           HC4    H    H         0.000     -4.641    2.004   -0.291
 BGX           C3     C    CH1       0.000     -2.617    1.182    0.458
 BGX           HC3    H    H         0.000     -1.949    1.763   -0.193
 BGX           C6     C    CH3       0.000     -2.620    1.772    1.864
 BGX           HC63   H    H         0.000     -3.554    1.580    2.325
 BGX           HC62   H    H         0.000     -1.847    1.328    2.435
 BGX           HC61   H    H         0.000     -2.462    2.818    1.808
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
 BGX      O2     n/a    C1     START
 BGX      C1     O2     C2     .
 BGX      O1     C1     .      .
 BGX      C2     C1     N1     .
 BGX      HC2    C2     .      .
 BGX      N1     C2     C5     .
 BGX      HN1    N1     .      .
 BGX      C5     N1     C4     .
 BGX      HC5    C5     .      .
 BGX      C4     C5     C3     .
 BGX      HC4    C4     .      .
 BGX      C3     C4     C6     .
 BGX      HC3    C3     .      .
 BGX      C6     C3     HC61   .
 BGX      HC63   C6     .      .
 BGX      HC62   C6     .      .
 BGX      HC61   C6     .      END
 BGX      C2     C3     .    ADD
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
 BGX      C2     C1        single      1.500    0.020
 BGX      O1     C1        deloc       1.250    0.020
 BGX      C1     O2        deloc       1.250    0.020
 BGX      C2     C3        single      1.524    0.020
 BGX      N1     C2        single      1.450    0.020
 BGX      HC2    C2        single      1.099    0.020
 BGX      C3     C4        single      1.510    0.020
 BGX      C6     C3        single      1.524    0.020
 BGX      HC3    C3        single      1.099    0.020
 BGX      C4     C5        double      1.330    0.020
 BGX      HC4    C4        single      1.077    0.020
 BGX      C5     N1        single      1.330    0.020
 BGX      HC5    C5        single      1.077    0.020
 BGX      HC61   C6        single      1.059    0.020
 BGX      HC62   C6        single      1.059    0.020
 BGX      HC63   C6        single      1.059    0.020
 BGX      HN1    N1        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
 BGX      O2     C1     O1      123.000    3.000
 BGX      O2     C1     C2      118.500    3.000
 BGX      O1     C1     C2      118.500    3.000
 BGX      C1     C2     HC2     108.810    3.000
 BGX      C1     C2     N1      111.600    3.000
 BGX      C1     C2     C3      109.470    3.000
 BGX      HC2    C2     N1      108.550    3.000
 BGX      HC2    C2     C3      108.340    3.000
 BGX      N1     C2     C3      110.000    3.000
 BGX      C2     N1     HN1     118.500    3.000
 BGX      C2     N1     C5      120.000    3.000
 BGX      HN1    N1     C5      120.000    3.000
 BGX      N1     C5     HC5     120.000    3.000
 BGX      N1     C5     C4      120.000    3.000
 BGX      HC5    C5     C4      120.000    3.000
 BGX      C5     C4     HC4     120.000    3.000
 BGX      C5     C4     C3      120.000    3.000
 BGX      HC4    C4     C3      120.000    3.000
 BGX      C4     C3     HC3     108.810    3.000
 BGX      C4     C3     C6      109.470    3.000
 BGX      C4     C3     C2      109.470    3.000
 BGX      HC3    C3     C6      108.340    3.000
 BGX      HC3    C3     C2      108.340    3.000
 BGX      C6     C3     C2      111.000    3.000
 BGX      C3     C6     HC63    109.470    3.000
 BGX      C3     C6     HC62    109.470    3.000
 BGX      C3     C6     HC61    109.470    3.000
 BGX      HC63   C6     HC62    109.470    3.000
 BGX      HC63   C6     HC61    109.470    3.000
 BGX      HC62   C6     HC61    109.470    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
 BGX      var_1    O2     C1     C2     N1       179.206   20.000   3
 BGX      var_2    C1     C2     C3     C4       120.000   20.000   3
 BGX      var_3    C1     C2     N1     C5      -120.000   20.000   3
 BGX      var_4    C2     N1     C5     C4         0.000   20.000   1
 BGX      var_5    N1     C5     C4     C3         0.000   20.000   1
 BGX      var_6    C5     C4     C3     C6      -120.000   20.000   1
 BGX      var_7    C4     C3     C6     HC61     -91.323   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
 BGX      chir_01  C2     C1     C3     N1        negativ
 BGX      chir_02  C3     C2     C4     C6        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
 BGX      plan-1    C1        0.020
 BGX      plan-1    C2        0.020
 BGX      plan-1    O1        0.020
 BGX      plan-1    O2        0.020
 BGX      plan-2    C4        0.020
 BGX      plan-2    C3        0.020
 BGX      plan-2    C5        0.020
 BGX      plan-2    HC4       0.020
 BGX      plan-2    HC5       0.020
 BGX      plan-3    C5        0.020
 BGX      plan-3    C4        0.020
 BGX      plan-3    N1        0.020
 BGX      plan-3    HC5       0.020
 BGX      plan-3    HC4       0.020
 BGX      plan-3    HN1       0.020
 BGX      plan-4    N1        0.020
 BGX      plan-4    C2        0.020
 BGX      plan-4    C5        0.020
 BGX      plan-4    HN1       0.020
 BGX      plan-4    HC5       0.020
# ------------------------------------------------------
