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
TRC      TRC 'TRICARBALLYLIC ACID                 ' non-polymer        17  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRC
#
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
 TRC           O6     O    OC       -0.500      0.000    0.000    0.000
 TRC           C6     C    C         0.000     -1.102   -0.437   -0.399
 TRC           O5     O    OC       -0.500     -1.170   -1.561   -0.943
 TRC           C3     C    CH1       0.000     -2.349    0.391   -0.226
 TRC           H3     H    H         0.000     -2.088    1.458   -0.268
 TRC           C2     C    CH2       0.000     -3.338    0.065   -1.345
 TRC           H21    H    H         0.000     -4.241    0.666   -1.218
 TRC           H22    H    H         0.000     -3.598   -0.994   -1.303
 TRC           C1     C    C         0.000     -2.709    0.377   -2.678
 TRC           O2     O    OC       -0.500     -3.351    0.183   -3.734
 TRC           O1     O    OC       -0.500     -1.545    0.832   -2.729
 TRC           C4     C    CH2       0.000     -2.987    0.075    1.128
 TRC           H41    H    H         0.000     -2.249    0.218    1.919
 TRC           H42    H    H         0.000     -3.330   -0.962    1.134
 TRC           C5     C    C         0.000     -4.157    0.994    1.359
 TRC           O3     O    OC       -0.500     -4.397    1.918    0.550
 TRC           O4     O    OC       -0.500     -4.891    0.834    2.360
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
 TRC      O6     n/a    C6     START
 TRC      C6     O6     C3     .
 TRC      O5     C6     .      .
 TRC      C3     C6     C4     .
 TRC      H3     C3     .      .
 TRC      C2     C3     C1     .
 TRC      H21    C2     .      .
 TRC      H22    C2     .      .
 TRC      C1     C2     O1     .
 TRC      O2     C1     .      .
 TRC      O1     C1     .      .
 TRC      C4     C3     C5     .
 TRC      H41    C4     .      .
 TRC      H42    C4     .      .
 TRC      C5     C4     O4     .
 TRC      O3     C5     .      .
 TRC      O4     C5     .      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
 TRC      O1     C1        deloc       1.250    0.020
 TRC      O2     C1        deloc       1.250    0.020
 TRC      C1     C2        single      1.510    0.020
 TRC      C2     C3        single      1.524    0.020
 TRC      H21    C2        single      1.092    0.020
 TRC      H22    C2        single      1.092    0.020
 TRC      C4     C3        single      1.524    0.020
 TRC      C3     C6        single      1.500    0.020
 TRC      H3     C3        single      1.099    0.020
 TRC      C5     C4        single      1.510    0.020
 TRC      H41    C4        single      1.092    0.020
 TRC      H42    C4        single      1.092    0.020
 TRC      O3     C5        deloc       1.250    0.020
 TRC      O4     C5        deloc       1.250    0.020
 TRC      O5     C6        deloc       1.250    0.020
 TRC      C6     O6        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
 TRC      O6     C6     O5      123.000    3.000
 TRC      O6     C6     C3      118.500    3.000
 TRC      O5     C6     C3      118.500    3.000
 TRC      C6     C3     H3      108.810    3.000
 TRC      C6     C3     C2      109.470    3.000
 TRC      C6     C3     C4      109.470    3.000
 TRC      H3     C3     C2      108.340    3.000
 TRC      H3     C3     C4      108.340    3.000
 TRC      C2     C3     C4      109.470    3.000
 TRC      C3     C2     H21     109.470    3.000
 TRC      C3     C2     H22     109.470    3.000
 TRC      C3     C2     C1      109.470    3.000
 TRC      H21    C2     H22     107.900    3.000
 TRC      H21    C2     C1      109.470    3.000
 TRC      H22    C2     C1      109.470    3.000
 TRC      C2     C1     O2      118.500    3.000
 TRC      C2     C1     O1      118.500    3.000
 TRC      O2     C1     O1      123.000    3.000
 TRC      C3     C4     H41     109.470    3.000
 TRC      C3     C4     H42     109.470    3.000
 TRC      C3     C4     C5      109.470    3.000
 TRC      H41    C4     H42     107.900    3.000
 TRC      H41    C4     C5      109.470    3.000
 TRC      H42    C4     C5      109.470    3.000
 TRC      C4     C5     O3      118.500    3.000
 TRC      C4     C5     O4      118.500    3.000
 TRC      O3     C5     O4      123.000    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
 TRC      var_1    O6     C6     C3     C4       -89.358   20.000   3
 TRC      var_2    C6     C3     C2     C1       -59.956   20.000   3
 TRC      var_3    C3     C2     C1     O1        -0.104   20.000   3
 TRC      var_4    C6     C3     C4     C5       174.656   20.000   3
 TRC      var_5    C3     C4     C5     O4       174.195   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
 TRC      chir_01  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
 TRC      plan-1    C1        0.020
 TRC      plan-1    O1        0.020
 TRC      plan-1    O2        0.020
 TRC      plan-1    C2        0.020
 TRC      plan-2    C5        0.020
 TRC      plan-2    C4        0.020
 TRC      plan-2    O3        0.020
 TRC      plan-2    O4        0.020
 TRC      plan-3    C6        0.020
 TRC      plan-3    C3        0.020
 TRC      plan-3    O5        0.020
 TRC      plan-3    O6        0.020
# ------------------------------------------------------
