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
DFO      DFO '2,2-DIFLUORO-3-HYDROSTATINE         ' non-polymer        29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFO
#
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
 DFO           OXT    O    OC       -0.500      0.000    0.000    0.000
 DFO           C      C    C         0.000     -0.678    0.633    0.840
 DFO           O      O    OC       -0.500     -0.346    1.796    1.161
 DFO           CM     C    CT        0.000     -1.894   -0.002    1.463
 DFO           F1     F    F         0.000     -2.076    0.506    2.752
 DFO           F2     F    F         0.000     -1.712   -1.388    1.529
 DFO           CH     C    CT        0.000     -3.126    0.310    0.612
 DFO           OH1    O    OH1       0.000     -2.940   -0.209   -0.706
 DFO           HH1    H    H         0.000     -2.814   -1.166   -0.660
 DFO           OH2    O    OH1       0.000     -3.311    1.725    0.544
 DFO           HH2    H    H         0.000     -3.438    2.076    1.437
 DFO           CA     C    CH1       0.000     -4.359   -0.335    1.244
 DFO           HA     H    H         0.000     -4.217   -1.424    1.296
 DFO           N      N    NH2       0.000     -4.551    0.199    2.599
 DFO           H2     H    H         0.000     -3.860    0.817    3.007
 DFO           H      H    H         0.000     -5.375   -0.047    3.134
 DFO           CB     C    CH2       0.000     -5.591   -0.023    0.394
 DFO           HB2    H    H         0.000     -5.447   -0.418   -0.613
 DFO           HB3    H    H         0.000     -5.732    1.059    0.343
 DFO           CG     C    CH1       0.000     -6.826   -0.669    1.026
 DFO           HG     H    H         0.000     -6.970   -0.270    2.040
 DFO           CD2    C    CH3       0.000     -6.627   -2.184    1.098
 DFO           HD23   H    H         0.000     -5.773   -2.401    1.686
 DFO           HD22   H    H         0.000     -7.481   -2.633    1.536
 DFO           HD21   H    H         0.000     -6.489   -2.570    0.121
 DFO           CD1    C    CH3       0.000     -8.058   -0.356    0.176
 DFO           HD13   H    H         0.000     -8.196    0.693    0.126
 DFO           HD12   H    H         0.000     -7.921   -0.740   -0.802
 DFO           HD11   H    H         0.000     -8.913   -0.803    0.613
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
 DFO      OXT    n/a    C      START
 DFO      C      OXT    CM     .
 DFO      O      C      .      .
 DFO      CM     C      CH     .
 DFO      F1     CM     .      .
 DFO      F2     CM     .      .
 DFO      CH     CM     CA     .
 DFO      OH1    CH     HH1    .
 DFO      HH1    OH1    .      .
 DFO      OH2    CH     HH2    .
 DFO      HH2    OH2    .      .
 DFO      CA     CH     CB     .
 DFO      HA     CA     .      .
 DFO      N      CA     H      .
 DFO      H2     N      .      .
 DFO      H      N      .      .
 DFO      CB     CA     CG     .
 DFO      HB2    CB     .      .
 DFO      HB3    CB     .      .
 DFO      CG     CB     CD1    .
 DFO      HG     CG     .      .
 DFO      CD2    CG     HD21   .
 DFO      HD23   CD2    .      .
 DFO      HD22   CD2    .      .
 DFO      HD21   CD2    .      .
 DFO      CD1    CG     HD11   .
 DFO      HD13   CD1    .      .
 DFO      HD12   CD1    .      .
 DFO      HD11   CD1    .      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
 DFO      N      CA        single      1.450    0.020
 DFO      H      N         single      1.010    0.020
 DFO      H2     N         single      1.010    0.020
 DFO      CB     CA        single      1.524    0.020
 DFO      CA     CH        single      1.524    0.020
 DFO      HA     CA        single      1.099    0.020
 DFO      CG     CB        single      1.524    0.020
 DFO      HB2    CB        single      1.092    0.020
 DFO      HB3    CB        single      1.092    0.020
 DFO      CD1    CG        single      1.524    0.020
 DFO      CD2    CG        single      1.524    0.020
 DFO      HG     CG        single      1.099    0.020
 DFO      HD11   CD1       single      1.059    0.020
 DFO      HD12   CD1       single      1.059    0.020
 DFO      HD13   CD1       single      1.059    0.020
 DFO      HD21   CD2       single      1.059    0.020
 DFO      HD22   CD2       single      1.059    0.020
 DFO      HD23   CD2       single      1.059    0.020
 DFO      OH1    CH        single      1.432    0.020
 DFO      OH2    CH        single      1.432    0.020
 DFO      CH     CM        single      1.524    0.020
 DFO      HH1    OH1       single      0.967    0.020
 DFO      HH2    OH2       single      0.967    0.020
 DFO      F1     CM        single      1.320    0.020
 DFO      F2     CM        single      1.320    0.020
 DFO      CM     C         single      1.507    0.020
 DFO      O      C         deloc       1.250    0.020
 DFO      C      OXT       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
 DFO      OXT    C      O       123.000    3.000
 DFO      OXT    C      CM      118.500    3.000
 DFO      O      C      CM      118.500    3.000
 DFO      C      CM     F1      109.470    3.000
 DFO      C      CM     F2      109.470    3.000
 DFO      C      CM     CH      111.000    3.000
 DFO      F1     CM     F2      109.470    3.000
 DFO      F1     CM     CH      109.470    3.000
 DFO      F2     CM     CH      109.470    3.000
 DFO      CM     CH     OH1     109.470    3.000
 DFO      CM     CH     OH2     109.470    3.000
 DFO      CM     CH     CA      111.000    3.000
 DFO      OH1    CH     OH2     109.470    3.000
 DFO      OH1    CH     CA      109.470    3.000
 DFO      OH2    CH     CA      109.470    3.000
 DFO      CH     OH1    HH1     109.470    3.000
 DFO      CH     OH2    HH2     109.470    3.000
 DFO      CH     CA     HA      108.340    3.000
 DFO      CH     CA     N       109.500    3.000
 DFO      CH     CA     CB      111.000    3.000
 DFO      HA     CA     N       109.470    3.000
 DFO      HA     CA     CB      108.340    3.000
 DFO      N      CA     CB      109.470    3.000
 DFO      CA     N      H2      120.000    3.000
 DFO      CA     N      H       120.000    3.000
 DFO      H2     N      H       120.000    3.000
 DFO      CA     CB     HB2     109.470    3.000
 DFO      CA     CB     HB3     109.470    3.000
 DFO      CA     CB     CG      111.000    3.000
 DFO      HB2    CB     HB3     107.900    3.000
 DFO      HB2    CB     CG      109.470    3.000
 DFO      HB3    CB     CG      109.470    3.000
 DFO      CB     CG     HG      108.340    3.000
 DFO      CB     CG     CD2     111.000    3.000
 DFO      CB     CG     CD1     111.000    3.000
 DFO      HG     CG     CD2     108.340    3.000
 DFO      HG     CG     CD1     108.340    3.000
 DFO      CD2    CG     CD1     111.000    3.000
 DFO      CG     CD2    HD23    109.470    3.000
 DFO      CG     CD2    HD22    109.470    3.000
 DFO      CG     CD2    HD21    109.470    3.000
 DFO      HD23   CD2    HD22    109.470    3.000
 DFO      HD23   CD2    HD21    109.470    3.000
 DFO      HD22   CD2    HD21    109.470    3.000
 DFO      CG     CD1    HD13    109.470    3.000
 DFO      CG     CD1    HD12    109.470    3.000
 DFO      CG     CD1    HD11    109.470    3.000
 DFO      HD13   CD1    HD12    109.470    3.000
 DFO      HD13   CD1    HD11    109.470    3.000
 DFO      HD12   CD1    HD11    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
 DFO      var_1    OXT    C      CM     CH       -89.937   20.000   1
 DFO      var_2    C      CM     CH     CA       179.989   20.000   1
 DFO      var_3    CM     CH     OH1    HH1       59.980   20.000   1
 DFO      var_4    CM     CH     OH2    HH2      -60.000   20.000   1
 DFO      var_5    CM     CH     CA     CB       179.979   20.000   1
 DFO      var_6    CH     CA     N      H        173.825   20.000   1
 DFO      var_7    CH     CA     CB     CG       179.944   20.000   3
 DFO      var_8    CA     CB     CG     CD1      179.966   20.000   3
 DFO      var_9    CB     CG     CD2    HD21     -60.076   20.000   3
 DFO      var_10   CB     CG     CD1    HD11    -179.979   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
 DFO      chir_01  CA     N      CB     CH        negativ
 DFO      chir_02  CG     CB     CD1    CD2       negativ
 DFO      chir_03  CH     CA     OH1    OH2       negativ
 DFO      chir_04  CM     CH     F1     F2        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
 DFO      plan-1    N         0.020
 DFO      plan-1    CA        0.020
 DFO      plan-1    H         0.020
 DFO      plan-1    H2        0.020
 DFO      plan-2    C         0.020
 DFO      plan-2    CM        0.020
 DFO      plan-2    O         0.020
 DFO      plan-2    OXT       0.020
# ------------------------------------------------------
