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
IFP      IFP '2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYR' non-polymer        16  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFP
#
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
 IFP           F3     F    F         0.000      0.000    0.000    0.000
 IFP           CM2    C    CT        0.000     -0.865   -0.857    0.686
 IFP           F1     F    F         0.000     -0.957   -2.073    0.001
 IFP           F2     F    F         0.000     -0.371   -1.085    1.975
 IFP           C2A    C    CR6       0.000     -2.231   -0.227    0.776
 IFP           N3A    N    NRD6      0.000     -2.719   -0.002    1.964
 IFP           C4A    C    CR6       0.000     -3.937    0.560    2.126
 IFP           N4A    N    N         0.000     -4.430    0.788    3.322
 IFP           HN4    H    H         0.000     -3.920    0.553    4.083
 IFP           C5A    C    CR6       0.000     -4.700    0.911    0.898
 IFP           C7A    C    C2        0.000     -5.930    1.480    0.957
 IFP           H7A2   H    H         0.000     -6.340    1.671    1.911
 IFP           H7A1   H    H         0.000     -6.415    1.703    0.047
 IFP           C6A    C    CR16      0.000     -4.047    0.610   -0.385
 IFP           H6A1   H    H         0.000     -4.537    0.832   -1.325
 IFP           N1A    N    NRD6      0.000     -2.853    0.065   -0.358
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
 IFP      F3     n/a    CM2    START
 IFP      CM2    F3     C2A    .
 IFP      F1     CM2    .      .
 IFP      F2     CM2    .      .
 IFP      C2A    CM2    N3A    .
 IFP      N3A    C2A    C4A    .
 IFP      C4A    N3A    C5A    .
 IFP      N4A    C4A    HN4    .
 IFP      HN4    N4A    .      .
 IFP      C5A    C4A    C6A    .
 IFP      C7A    C5A    H7A1   .
 IFP      H7A2   C7A    .      .
 IFP      H7A1   C7A    .      .
 IFP      C6A    C5A    N1A    .
 IFP      H6A1   C6A    .      .
 IFP      N1A    C6A    .      END
 IFP      N1A    C2A    .    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
 IFP      N1A    C2A       single      1.350    0.020
 IFP      N1A    C6A       double      1.337    0.020
 IFP      C2A    CM2       single      1.500    0.020
 IFP      N3A    C2A       double      1.350    0.020
 IFP      F1     CM2       single      1.320    0.020
 IFP      F2     CM2       single      1.320    0.020
 IFP      CM2    F3        single      1.320    0.020
 IFP      C4A    N3A       single      1.350    0.020
 IFP      N4A    C4A       double      1.355    0.020
 IFP      C5A    C4A       single      1.487    0.020
 IFP      HN4    N4A       single      0.954    0.020
 IFP      C6A    C5A       single      1.390    0.020
 IFP      C7A    C5A       double      1.480    0.020
 IFP      H6A1   C6A       single      1.083    0.020
 IFP      H7A1   C7A       single      1.077    0.020
 IFP      H7A2   C7A       single      1.077    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
 IFP      F3     CM2    F1      109.470    3.000
 IFP      F3     CM2    F2      109.470    3.000
 IFP      F3     CM2    C2A     109.470    3.000
 IFP      F1     CM2    F2      109.470    3.000
 IFP      F1     CM2    C2A     109.470    3.000
 IFP      F2     CM2    C2A     109.470    3.000
 IFP      CM2    C2A    N3A     120.000    3.000
 IFP      CM2    C2A    N1A     120.000    3.000
 IFP      N3A    C2A    N1A     120.000    3.000
 IFP      C2A    N3A    C4A     120.000    3.000
 IFP      N3A    C4A    N4A     120.000    3.000
 IFP      N3A    C4A    C5A     120.000    3.000
 IFP      N4A    C4A    C5A     120.000    3.000
 IFP      C4A    N4A    HN4     120.000    3.000
 IFP      C4A    C5A    C7A     120.000    3.000
 IFP      C4A    C5A    C6A     120.000    3.000
 IFP      C7A    C5A    C6A     120.000    3.000
 IFP      C5A    C7A    H7A2    120.000    3.000
 IFP      C5A    C7A    H7A1    120.000    3.000
 IFP      H7A2   C7A    H7A1    120.000    3.000
 IFP      C5A    C6A    H6A1    120.000    3.000
 IFP      C5A    C6A    N1A     120.000    3.000
 IFP      H6A1   C6A    N1A     120.000    3.000
 IFP      C6A    N1A    C2A     120.000    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
 IFP      var_1    F3     CM2    C2A    N3A     -120.022   20.000   1
 IFP      CONST_1  CM2    C2A    N3A    C4A      180.000    0.000   0
 IFP      CONST_2  C2A    N3A    C4A    C5A        0.000    0.000   0
 IFP      CONST_3  N3A    C4A    N4A    HN4        0.068    0.000   0
 IFP      CONST_4  N3A    C4A    C5A    C6A        0.000    0.000   0
 IFP      CONST_5  C4A    C5A    C7A    H7A1    -179.986    0.000   0
 IFP      CONST_6  C4A    C5A    C6A    N1A        0.000    0.000   0
 IFP      CONST_7  C5A    C6A    N1A    C2A        0.000    0.000   0
 IFP      CONST_8  C6A    N1A    C2A    CM2      180.000    0.000   0
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
 IFP      chir_01  CM2    C2A    F1     F2        positiv
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
 IFP      plan-1    N1A       0.020
 IFP      plan-1    C2A       0.020
 IFP      plan-1    C6A       0.020
 IFP      plan-1    N3A       0.020
 IFP      plan-1    C4A       0.020
 IFP      plan-1    C5A       0.020
 IFP      plan-1    CM2       0.020
 IFP      plan-1    N4A       0.020
 IFP      plan-1    HN4       0.020
 IFP      plan-1    C7A       0.020
 IFP      plan-1    H6A1      0.020
 IFP      plan-1    H7A1      0.020
 IFP      plan-1    H7A2      0.020
# ------------------------------------------------------
