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
DFB      DFB '2,3-DIFLUOROBENZYL ALCOHOL          ' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFB
#
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
 DFB           F3     F    F         0.000      0.000    0.000    0.000
 DFB           C3     C    CR6       0.000     -1.350    0.000    0.036
 DFB           C2     C    CR6       0.000     -2.014    0.004    1.253
 DFB           F2     F    F         0.000     -1.310    0.003    2.406
 DFB           C4     C    CR16      0.000     -2.074    0.001   -1.144
 DFB           HC4    H    H         0.000     -1.557    0.001   -2.096
 DFB           C5     C    CR16      0.000     -3.455    0.001   -1.108
 DFB           HC5    H    H         0.000     -4.021    0.001   -2.032
 DFB           C6     C    CR16      0.000     -4.115    0.000    0.106
 DFB           HC6    H    H         0.000     -5.198    0.001    0.133
 DFB           C1     C    CR6       0.000     -3.397   -0.001    1.285
 DFB           C7     C    CH2       0.000     -4.119   -0.003    2.608
 DFB           HC71   H    H         0.000     -3.839    0.888    3.175
 DFB           HC72   H    H         0.000     -3.840   -0.895    3.173
 DFB           O1     O    OH1       0.000     -5.529   -0.002    2.381
 DFB           HO1    H    H         0.000     -5.991   -0.003    3.230
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
 DFB      F3     n/a    C3     START
 DFB      C3     F3     C4     .
 DFB      C2     C3     F2     .
 DFB      F2     C2     .      .
 DFB      C4     C3     C5     .
 DFB      HC4    C4     .      .
 DFB      C5     C4     C6     .
 DFB      HC5    C5     .      .
 DFB      C6     C5     C1     .
 DFB      HC6    C6     .      .
 DFB      C1     C6     C7     .
 DFB      C7     C1     O1     .
 DFB      HC71   C7     .      .
 DFB      HC72   C7     .      .
 DFB      O1     C7     HO1    .
 DFB      HO1    O1     .      END
 DFB      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
 DFB      O1     C7        single      1.432    0.020
 DFB      HO1    O1        single      0.967    0.020
 DFB      C7     C1        single      1.511    0.020
 DFB      HC71   C7        single      1.092    0.020
 DFB      HC72   C7        single      1.092    0.020
 DFB      C1     C2        double      1.487    0.020
 DFB      C1     C6        single      1.390    0.020
 DFB      F2     C2        single      1.345    0.020
 DFB      C2     C3        single      1.487    0.020
 DFB      C6     C5        double      1.390    0.020
 DFB      HC6    C6        single      1.083    0.020
 DFB      C5     C4        single      1.390    0.020
 DFB      HC5    C5        single      1.083    0.020
 DFB      C4     C3        double      1.390    0.020
 DFB      HC4    C4        single      1.083    0.020
 DFB      C3     F3        single      1.345    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
 DFB      F3     C3     C2      120.000    3.000
 DFB      F3     C3     C4      120.000    3.000
 DFB      C2     C3     C4      120.000    3.000
 DFB      C3     C2     F2      120.000    3.000
 DFB      C3     C2     C1      120.000    3.000
 DFB      F2     C2     C1      120.000    3.000
 DFB      C3     C4     HC4     120.000    3.000
 DFB      C3     C4     C5      120.000    3.000
 DFB      HC4    C4     C5      120.000    3.000
 DFB      C4     C5     HC5     120.000    3.000
 DFB      C4     C5     C6      120.000    3.000
 DFB      HC5    C5     C6      120.000    3.000
 DFB      C5     C6     HC6     120.000    3.000
 DFB      C5     C6     C1      120.000    3.000
 DFB      HC6    C6     C1      120.000    3.000
 DFB      C6     C1     C7      120.000    3.000
 DFB      C6     C1     C2      120.000    3.000
 DFB      C7     C1     C2      120.000    3.000
 DFB      C1     C7     HC71    109.470    3.000
 DFB      C1     C7     HC72    109.470    3.000
 DFB      C1     C7     O1      109.500    3.000
 DFB      HC71   C7     HC72    107.900    3.000
 DFB      HC71   C7     O1      109.470    3.000
 DFB      HC72   C7     O1      109.470    3.000
 DFB      C7     O1     HO1     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
 DFB      CONST_1  F3     C3     C2     F2         0.000    0.000   0
 DFB      CONST_2  F3     C3     C4     C5       180.000    0.000   0
 DFB      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 DFB      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 DFB      CONST_5  C5     C6     C1     C7       180.000    0.000   0
 DFB      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 DFB      var_1    C6     C1     C7     O1        -0.025   20.000   2
 DFB      var_2    C1     C7     O1     HO1      179.982   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
 DFB      plan-1    C1        0.020
 DFB      plan-1    C7        0.020
 DFB      plan-1    C2        0.020
 DFB      plan-1    C6        0.020
 DFB      plan-1    C5        0.020
 DFB      plan-1    C4        0.020
 DFB      plan-1    C3        0.020
 DFB      plan-1    F2        0.020
 DFB      plan-1    HC6       0.020
 DFB      plan-1    HC5       0.020
 DFB      plan-1    HC4       0.020
 DFB      plan-1    F3        0.020
# ------------------------------------------------------
