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
CBG      CBG 'PROPANAL                            ' non-polymer        10   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBG
#
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
 CBG           O1     O    O         0.000      0.000    0.000    0.000
 CBG           C1     C    C1        0.000     -1.162    0.252   -0.215
 CBG           H11    H    H         0.000     -1.424    1.027   -0.915
 CBG           C2     C    CH2       0.000     -2.243   -0.518    0.497
 CBG           H21    H    H         0.000     -1.789   -1.194    1.225
 CBG           H22    H    H         0.000     -2.814   -1.099   -0.230
 CBG           C3     C    CH3       0.000     -3.175    0.458    1.217
 CBG           H33    H    H         0.000     -3.938   -0.081    1.719
 CBG           H32    H    H         0.000     -2.623    1.023    1.925
 CBG           H31    H    H         0.000     -3.617    1.116    0.512
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
 CBG      O1     n/a    C1     START
 CBG      C1     O1     C2     .
 CBG      H11    C1     .      .
 CBG      C2     C1     C3     .
 CBG      H21    C2     .      .
 CBG      H22    C2     .      .
 CBG      C3     C2     H31    .
 CBG      H33    C3     .      .
 CBG      H32    C3     .      .
 CBG      H31    C3     .      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
 CBG      C1     O1        double      1.220    0.020
 CBG      C2     C1        single      1.510    0.020
 CBG      H11    C1        single      1.077    0.020
 CBG      C3     C2        single      1.513    0.020
 CBG      H21    C2        single      1.092    0.020
 CBG      H22    C2        single      1.092    0.020
 CBG      H31    C3        single      1.059    0.020
 CBG      H32    C3        single      1.059    0.020
 CBG      H33    C3        single      1.059    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
 CBG      O1     C1     H11     123.000    3.000
 CBG      O1     C1     C2      120.500    3.000
 CBG      H11    C1     C2      120.000    3.000
 CBG      C1     C2     H21     109.470    3.000
 CBG      C1     C2     H22     109.470    3.000
 CBG      C1     C2     C3      109.500    3.000
 CBG      H21    C2     H22     107.900    3.000
 CBG      H21    C2     C3      109.470    3.000
 CBG      H22    C2     C3      109.470    3.000
 CBG      C2     C3     H33     109.470    3.000
 CBG      C2     C3     H32     109.470    3.000
 CBG      C2     C3     H31     109.470    3.000
 CBG      H33    C3     H32     109.470    3.000
 CBG      H33    C3     H31     109.470    3.000
 CBG      H32    C3     H31     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
 CBG      var_1    O1     C1     C2     C3       125.031   20.000   1
 CBG      var_2    C1     C2     C3     H31       59.961   20.000   3
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
 CBG      plan-1    C1        0.020
 CBG      plan-1    O1        0.000
 CBG      plan-1    C2        0.000
 CBG      plan-1    H11       0.000
# ------------------------------------------------------
