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
DFE      DFE '2-(1,1-DIFLUOROETHOXY)-1,1,1-TRIFLUO' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFE
#
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
 DFE           FAD    F    F         0.000      0.000    0.000    0.000
 DFE           CAJ    C    CT        0.000     -1.243    0.386    0.513
 DFE           FAE    F    F         0.000     -1.526    1.696    0.113
 DFE           FAF    F    F         0.000     -1.212    0.322    1.910
 DFE           CAG    C    CH2       0.000     -2.328   -0.555   -0.017
 DFE           HAG1   H    H         0.000     -3.298   -0.255    0.385
 DFE           HAG2   H    H         0.000     -2.107   -1.578    0.296
 DFE           OAH    O    O2        0.000     -2.361   -0.488   -1.444
 DFE           CAI    C    CT        0.000     -3.387   -1.384   -1.875
 DFE           FAB    F    F         0.000     -4.612   -0.984   -1.332
 DFE           FAC    F    F         0.000     -3.086   -2.681   -1.445
 DFE           CAA    C    CH3       0.000     -3.475   -1.361   -3.403
 DFE           HAA3   H    H         0.000     -2.547   -1.663   -3.816
 DFE           HAA2   H    H         0.000     -4.236   -2.024   -3.724
 DFE           HAA1   H    H         0.000     -3.703   -0.379   -3.729
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
 DFE      FAD    n/a    CAJ    START
 DFE      CAJ    FAD    CAG    .
 DFE      FAE    CAJ    .      .
 DFE      FAF    CAJ    .      .
 DFE      CAG    CAJ    OAH    .
 DFE      HAG1   CAG    .      .
 DFE      HAG2   CAG    .      .
 DFE      OAH    CAG    CAI    .
 DFE      CAI    OAH    CAA    .
 DFE      FAB    CAI    .      .
 DFE      FAC    CAI    .      .
 DFE      CAA    CAI    HAA1   .
 DFE      HAA3   CAA    .      .
 DFE      HAA2   CAA    .      .
 DFE      HAA1   CAA    .      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
 DFE      CAA    CAI       single      1.524    0.020
 DFE      HAA1   CAA       single      1.059    0.020
 DFE      HAA2   CAA       single      1.059    0.020
 DFE      HAA3   CAA       single      1.059    0.020
 DFE      FAB    CAI       single      1.320    0.020
 DFE      FAC    CAI       single      1.320    0.020
 DFE      CAI    OAH       single      1.426    0.020
 DFE      OAH    CAG       single      1.426    0.020
 DFE      CAG    CAJ       single      1.524    0.020
 DFE      HAG1   CAG       single      1.092    0.020
 DFE      HAG2   CAG       single      1.092    0.020
 DFE      FAE    CAJ       single      1.320    0.020
 DFE      FAF    CAJ       single      1.320    0.020
 DFE      CAJ    FAD       single      1.320    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
 DFE      FAD    CAJ    FAE     109.470    3.000
 DFE      FAD    CAJ    FAF     109.470    3.000
 DFE      FAD    CAJ    CAG     109.470    3.000
 DFE      FAE    CAJ    FAF     109.470    3.000
 DFE      FAE    CAJ    CAG     109.470    3.000
 DFE      FAF    CAJ    CAG     109.470    3.000
 DFE      CAJ    CAG    HAG1    109.470    3.000
 DFE      CAJ    CAG    HAG2    109.470    3.000
 DFE      CAJ    CAG    OAH     109.500    3.000
 DFE      HAG1   CAG    HAG2    107.900    3.000
 DFE      HAG1   CAG    OAH     109.470    3.000
 DFE      HAG2   CAG    OAH     109.470    3.000
 DFE      CAG    OAH    CAI     111.800    3.000
 DFE      OAH    CAI    FAB     109.500    3.000
 DFE      OAH    CAI    FAC     109.500    3.000
 DFE      OAH    CAI    CAA     109.470    3.000
 DFE      FAB    CAI    FAC     109.470    3.000
 DFE      FAB    CAI    CAA     109.470    3.000
 DFE      FAC    CAI    CAA     109.470    3.000
 DFE      CAI    CAA    HAA3    109.470    3.000
 DFE      CAI    CAA    HAA2    109.470    3.000
 DFE      CAI    CAA    HAA1    109.470    3.000
 DFE      HAA3   CAA    HAA2    109.470    3.000
 DFE      HAA3   CAA    HAA1    109.470    3.000
 DFE      HAA2   CAA    HAA1    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
 DFE      var_1    FAD    CAJ    CAG    OAH      -60.032   20.000   1
 DFE      var_2    CAJ    CAG    OAH    CAI      179.992   20.000   1
 DFE      var_3    CAG    OAH    CAI    CAA     -180.000   20.000   1
 DFE      var_4    OAH    CAI    CAA    HAA1     -59.969   20.000   1
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
 DFE      chir_01  CAI    CAA    FAB    FAC       negativ
 DFE      chir_02  CAJ    CAG    FAE    FAF       negativ
# ------------------------------------------------------
