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
BTT      BTT 'BENZENE-1,2,4,5-TETROL              ' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BTT
#
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
 BTT           O5     O    OH1       0.000      0.000    0.000    0.000
 BTT           HO5    H    H         0.000      0.304   -0.913   -0.099
 BTT           C5     C    CR6       0.000     -1.315    0.005    0.352
 BTT           C6     C    CR16      0.000     -1.674   -0.015    1.689
 BTT           H6     H    H         0.000     -0.908   -0.036    2.455
 BTT           C1     C    CR6       0.000     -3.013   -0.009    2.047
 BTT           O1     O    OH1       0.000     -3.365   -0.029    3.361
 BTT           HO1    H    H         0.000     -3.441    0.878    3.688
 BTT           C4     C    CR6       0.000     -2.297    0.030   -0.631
 BTT           O4     O    OH1       0.000     -1.943    0.050   -1.945
 BTT           HO4    H    H         0.000     -1.868   -0.856   -2.272
 BTT           C3     C    CR16      0.000     -3.635    0.034   -0.274
 BTT           H3     H    H         0.000     -4.400    0.057   -1.040
 BTT           C2     C    CR6       0.000     -3.995    0.010    1.064
 BTT           O2     O    OH1       0.000     -5.309    0.014    1.416
 BTT           HO2    H    H         0.000     -5.628   -0.896    1.480
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
 BTT      O5     n/a    C5     START
 BTT      HO5    O5     .      .
 BTT      C5     O5     C4     .
 BTT      C6     C5     C1     .
 BTT      H6     C6     .      .
 BTT      C1     C6     O1     .
 BTT      O1     C1     HO1    .
 BTT      HO1    O1     .      .
 BTT      C4     C5     C3     .
 BTT      O4     C4     HO4    .
 BTT      HO4    O4     .      .
 BTT      C3     C4     C2     .
 BTT      H3     C3     .      .
 BTT      C2     C3     O2     .
 BTT      O2     C2     HO2    .
 BTT      HO2    O2     .      END
 BTT      C1     C2     .    ADD
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
 BTT      C1     C2        double      1.487    0.020
 BTT      C1     C6        single      1.390    0.020
 BTT      O1     C1        single      1.362    0.020
 BTT      C2     C3        single      1.390    0.020
 BTT      O2     C2        single      1.362    0.020
 BTT      C3     C4        double      1.390    0.020
 BTT      H3     C3        single      1.083    0.020
 BTT      C4     C5        single      1.487    0.020
 BTT      O4     C4        single      1.362    0.020
 BTT      C6     C5        double      1.390    0.020
 BTT      C5     O5        single      1.362    0.020
 BTT      H6     C6        single      1.083    0.020
 BTT      HO1    O1        single      0.967    0.020
 BTT      HO2    O2        single      0.967    0.020
 BTT      HO4    O4        single      0.967    0.020
 BTT      HO5    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
 BTT      HO5    O5     C5      109.470    3.000
 BTT      O5     C5     C6      120.000    3.000
 BTT      O5     C5     C4      120.000    3.000
 BTT      C6     C5     C4      120.000    3.000
 BTT      C5     C6     H6      120.000    3.000
 BTT      C5     C6     C1      120.000    3.000
 BTT      H6     C6     C1      120.000    3.000
 BTT      C6     C1     O1      120.000    3.000
 BTT      C6     C1     C2      120.000    3.000
 BTT      O1     C1     C2      120.000    3.000
 BTT      C1     O1     HO1     109.470    3.000
 BTT      C5     C4     O4      120.000    3.000
 BTT      C5     C4     C3      120.000    3.000
 BTT      O4     C4     C3      120.000    3.000
 BTT      C4     O4     HO4     109.470    3.000
 BTT      C4     C3     H3      120.000    3.000
 BTT      C4     C3     C2      120.000    3.000
 BTT      H3     C3     C2      120.000    3.000
 BTT      C3     C2     O2      120.000    3.000
 BTT      C3     C2     C1      120.000    3.000
 BTT      O2     C2     C1      120.000    3.000
 BTT      C2     O2     HO2     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
 BTT      var_1    HO5    O5     C5     C4       -89.983   20.000   1
 BTT      CONST_1  O5     C5     C6     C1       180.000    0.000   0
 BTT      CONST_2  C5     C6     C1     O1       180.000    0.000   0
 BTT      CONST_3  C6     C1     C2     C3         0.000    0.000   0
 BTT      var_2    C6     C1     O1     HO1       90.052   20.000   1
 BTT      CONST_4  O5     C5     C4     C3       180.000    0.000   0
 BTT      var_3    C5     C4     O4     HO4       90.023   20.000   1
 BTT      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 BTT      CONST_6  C4     C3     C2     O2       180.000    0.000   0
 BTT      var_4    C3     C2     O2     HO2       89.953   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
 BTT      plan-1    C1        0.020
 BTT      plan-1    C2        0.020
 BTT      plan-1    C6        0.020
 BTT      plan-1    O1        0.020
 BTT      plan-1    C3        0.020
 BTT      plan-1    C4        0.020
 BTT      plan-1    C5        0.020
 BTT      plan-1    O2        0.020
 BTT      plan-1    H3        0.020
 BTT      plan-1    O4        0.020
 BTT      plan-1    O5        0.020
 BTT      plan-1    H6        0.020
# ------------------------------------------------------
