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
3GR      3GR 'GLYCERALDEHYDE                      ' non-polymer        12   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3GR
#
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
 3GR           O3     O    O         0.000      0.000    0.000    0.000
 3GR           C3     C    C1        0.000     -1.046    0.574    0.181
 3GR           H3     H    H         0.000     -1.113    1.636    0.015
 3GR           C2     C    CH1       0.000     -2.258   -0.193    0.641
 3GR           H2     H    H         0.000     -1.998   -1.254    0.755
 3GR           O2     O    OH1       0.000     -3.300   -0.059   -0.329
 3GR           HA     H    H         0.000     -3.528    0.875   -0.429
 3GR           C1     C    CH2       0.000     -2.736    0.362    1.982
 3GR           H1C1   H    H         0.000     -2.993    1.417    1.868
 3GR           H1C2   H    H         0.000     -1.939    0.261    2.721
 3GR           O1     O    OH1       0.000     -3.886   -0.366    2.417
 3GR           H1     H    H         0.000     -4.186   -0.014    3.266
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
 3GR      O3     n/a    C3     START
 3GR      C3     O3     C2     .
 3GR      H3     C3     .      .
 3GR      C2     C3     C1     .
 3GR      H2     C2     .      .
 3GR      O2     C2     HA     .
 3GR      HA     O2     .      .
 3GR      C1     C2     O1     .
 3GR      H1C1   C1     .      .
 3GR      H1C2   C1     .      .
 3GR      O1     C1     H1     .
 3GR      H1     O1     .      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
 3GR      O1     C1        single      1.432    0.020
 3GR      C1     C2        single      1.524    0.020
 3GR      H1C1   C1        single      1.092    0.020
 3GR      H1C2   C1        single      1.092    0.020
 3GR      H1     O1        single      0.967    0.020
 3GR      O2     C2        single      1.432    0.020
 3GR      C2     C3        single      1.510    0.020
 3GR      H2     C2        single      1.099    0.020
 3GR      HA     O2        single      0.967    0.020
 3GR      C3     O3        double      1.220    0.020
 3GR      H3     C3        single      1.077    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
 3GR      O3     C3     H3      123.000    3.000
 3GR      O3     C3     C2      120.500    3.000
 3GR      H3     C3     C2      120.000    3.000
 3GR      C3     C2     H2      108.810    3.000
 3GR      C3     C2     O2      109.470    3.000
 3GR      C3     C2     C1      109.470    3.000
 3GR      H2     C2     O2      109.470    3.000
 3GR      H2     C2     C1      108.340    3.000
 3GR      O2     C2     C1      109.470    3.000
 3GR      C2     O2     HA      109.470    3.000
 3GR      C2     C1     H1C1    109.470    3.000
 3GR      C2     C1     H1C2    109.470    3.000
 3GR      C2     C1     O1      109.470    3.000
 3GR      H1C1   C1     H1C2    107.900    3.000
 3GR      H1C1   C1     O1      109.470    3.000
 3GR      H1C2   C1     O1      109.470    3.000
 3GR      C1     O1     H1      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
 3GR      var_1    O3     C3     C2     C1       120.011   20.000   1
 3GR      var_2    C3     C2     O2     HA       -60.045   20.000   1
 3GR      var_3    C3     C2     C1     O1       179.987   20.000   3
 3GR      var_4    C2     C1     O1     H1       179.961   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
 3GR      chir_01  C2     C1     O2     C3        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
 3GR      plan-1    C3        0.020
 3GR      plan-1    C2        0.000
 3GR      plan-1    O3        0.000
 3GR      plan-1    H3        0.000
# ------------------------------------------------------
