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
BUA      BUA 'BUTANOIC ACID                       ' non-polymer        13   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BUA
#
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
 BUA           O2     O    OC       -0.500      0.000    0.000    0.000
 BUA           C4     C    C         0.000     -0.922    0.000    0.846
 BUA           O1     O    OC       -0.500     -0.650    0.000    2.067
 BUA           C3     C    CH2       0.000     -2.359    0.000    0.395
 BUA           H31    H    H         0.000     -2.551   -0.891   -0.206
 BUA           H32    H    H         0.000     -2.551    0.891   -0.206
 BUA           C2     C    CH2       0.000     -3.278    0.000    1.618
 BUA           H21    H    H         0.000     -3.083    0.891    2.218
 BUA           H22    H    H         0.000     -3.083   -0.891    2.218
 BUA           C1     C    CH3       0.000     -4.738    0.000    1.161
 BUA           H13    H    H         0.000     -5.376    0.000    2.007
 BUA           H12    H    H         0.000     -4.929    0.865    0.578
 BUA           H11    H    H         0.000     -4.929   -0.864    0.577
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
 BUA      O2     n/a    C4     START
 BUA      C4     O2     C3     .
 BUA      O1     C4     .      .
 BUA      C3     C4     C2     .
 BUA      H31    C3     .      .
 BUA      H32    C3     .      .
 BUA      C2     C3     C1     .
 BUA      H21    C2     .      .
 BUA      H22    C2     .      .
 BUA      C1     C2     H11    .
 BUA      H13    C1     .      .
 BUA      H12    C1     .      .
 BUA      H11    C1     .      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
 BUA      C1     C2        single      1.513    0.020
 BUA      H11    C1        single      1.059    0.020
 BUA      H12    C1        single      1.059    0.020
 BUA      H13    C1        single      1.059    0.020
 BUA      C2     C3        single      1.524    0.020
 BUA      H21    C2        single      1.092    0.020
 BUA      H22    C2        single      1.092    0.020
 BUA      C3     C4        single      1.510    0.020
 BUA      H31    C3        single      1.092    0.020
 BUA      H32    C3        single      1.092    0.020
 BUA      O1     C4        deloc       1.250    0.020
 BUA      C4     O2        deloc       1.250    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
 BUA      O2     C4     O1      123.000    3.000
 BUA      O2     C4     C3      118.500    3.000
 BUA      O1     C4     C3      118.500    3.000
 BUA      C4     C3     H31     109.470    3.000
 BUA      C4     C3     H32     109.470    3.000
 BUA      C4     C3     C2      109.470    3.000
 BUA      H31    C3     H32     107.900    3.000
 BUA      H31    C3     C2      109.470    3.000
 BUA      H32    C3     C2      109.470    3.000
 BUA      C3     C2     H21     109.470    3.000
 BUA      C3     C2     H22     109.470    3.000
 BUA      C3     C2     C1      111.000    3.000
 BUA      H21    C2     H22     107.900    3.000
 BUA      H21    C2     C1      109.470    3.000
 BUA      H22    C2     C1      109.470    3.000
 BUA      C2     C1     H13     109.470    3.000
 BUA      C2     C1     H12     109.470    3.000
 BUA      C2     C1     H11     109.470    3.000
 BUA      H13    C1     H12     109.470    3.000
 BUA      H13    C1     H11     109.470    3.000
 BUA      H12    C1     H11     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
 BUA      var_1    O2     C4     C3     C2       180.000   20.000   3
 BUA      var_2    C4     C3     C2     C1       180.000   20.000   3
 BUA      var_3    C3     C2     C1     H11       59.972   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
 BUA      plan-1    C4        0.020
 BUA      plan-1    C3        0.000
 BUA      plan-1    O1        0.000
 BUA      plan-1    O2        0.000
# ------------------------------------------------------
