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
BUQ      BUQ '4-HYDROXY-2-BUTANONE                ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BUQ
#
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
 BUQ           O2     O    O         0.000      0.000    0.000    0.000
 BUQ           C2     C    C         0.000     -1.097    0.000    0.505
 BUQ           C1     C    CH3       0.000     -1.234    0.000    2.005
 BUQ           H13    H    H         0.000     -0.272    0.000    2.449
 BUQ           H12    H    H         0.000     -1.764    0.864    2.313
 BUQ           H11    H    H         0.000     -1.763   -0.865    2.313
 BUQ           C3     C    CH2       0.000     -2.326    0.000   -0.364
 BUQ           H31    H    H         0.000     -2.921    0.891   -0.152
 BUQ           H32    H    H         0.000     -2.921   -0.891   -0.152
 BUQ           C4     C    CH2       0.000     -1.911    0.000   -1.837
 BUQ           H41    H    H         0.000     -1.315   -0.891   -2.046
 BUQ           H42    H    H         0.000     -1.315    0.891   -2.046
 BUQ           O5     O    OH1       0.000     -3.077    0.000   -2.661
 BUQ           HO51   H    H         0.000     -2.813    0.000   -3.591
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
 BUQ      O2     n/a    C2     START
 BUQ      C2     O2     C3     .
 BUQ      C1     C2     H11    .
 BUQ      H13    C1     .      .
 BUQ      H12    C1     .      .
 BUQ      H11    C1     .      .
 BUQ      C3     C2     C4     .
 BUQ      H31    C3     .      .
 BUQ      H32    C3     .      .
 BUQ      C4     C3     O5     .
 BUQ      H41    C4     .      .
 BUQ      H42    C4     .      .
 BUQ      O5     C4     HO51   .
 BUQ      HO51   O5     .      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
 BUQ      C1     C2        single      1.500    0.020
 BUQ      H11    C1        single      1.059    0.020
 BUQ      H12    C1        single      1.059    0.020
 BUQ      H13    C1        single      1.059    0.020
 BUQ      C2     O2        double      1.220    0.020
 BUQ      C3     C2        single      1.510    0.020
 BUQ      C4     C3        single      1.524    0.020
 BUQ      H31    C3        single      1.092    0.020
 BUQ      H32    C3        single      1.092    0.020
 BUQ      O5     C4        single      1.432    0.020
 BUQ      H41    C4        single      1.092    0.020
 BUQ      H42    C4        single      1.092    0.020
 BUQ      HO51   O5        single      0.967    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
 BUQ      O2     C2     C1      123.000    3.000
 BUQ      O2     C2     C3      120.500    3.000
 BUQ      C1     C2     C3      120.000    3.000
 BUQ      C2     C1     H13     109.470    3.000
 BUQ      C2     C1     H12     109.470    3.000
 BUQ      C2     C1     H11     109.470    3.000
 BUQ      H13    C1     H12     109.470    3.000
 BUQ      H13    C1     H11     109.470    3.000
 BUQ      H12    C1     H11     109.470    3.000
 BUQ      C2     C3     H31     109.470    3.000
 BUQ      C2     C3     H32     109.470    3.000
 BUQ      C2     C3     C4      109.470    3.000
 BUQ      H31    C3     H32     107.900    3.000
 BUQ      H31    C3     C4      109.470    3.000
 BUQ      H32    C3     C4      109.470    3.000
 BUQ      C3     C4     H41     109.470    3.000
 BUQ      C3     C4     H42     109.470    3.000
 BUQ      C3     C4     O5      109.470    3.000
 BUQ      H41    C4     H42     107.900    3.000
 BUQ      H41    C4     O5      109.470    3.000
 BUQ      H42    C4     O5      109.470    3.000
 BUQ      C4     O5     HO51    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
 BUQ      var_1    O2     C2     C1     H11     -119.973   20.000   1
 BUQ      var_2    O2     C2     C3     C4         0.000   20.000   3
 BUQ      var_3    C2     C3     C4     O5       180.000   20.000   3
 BUQ      var_4    C3     C4     O5     HO51     180.000   20.000   1
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
 BUQ      plan-1    C2        0.020
 BUQ      plan-1    C1        0.000
 BUQ      plan-1    O2        0.000
 BUQ      plan-1    C3        0.000
# ------------------------------------------------------
