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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
2FT 2FT '2,2-difluoropentanedioic acid ' non-polymer 15 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FT
#
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
2FT O11 O OC -0.500 0.000 0.000 0.000
2FT C09 C C 0.000 -1.140 0.478 0.195
2FT O10 O OC -0.500 -1.268 1.686 0.492
2FT C06 C CT 0.000 -2.357 -0.401 0.070
2FT F07 F F 0.000 -2.577 -1.068 1.279
2FT F08 F F 0.000 -2.152 -1.339 -0.949
2FT C05 C CH2 0.000 -3.576 0.460 -0.268
2FT H05 H H 0.000 -3.403 0.981 -1.212
2FT H05A H H 0.000 -3.735 1.192 0.527
2FT C04 C CH2 0.000 -4.812 -0.433 -0.395
2FT H04 H H 0.000 -4.982 -0.954 0.550
2FT H04A H H 0.000 -4.651 -1.165 -1.189
2FT C02 C C 0.000 -6.012 0.415 -0.726
2FT O01 O OC -0.500 -7.134 -0.119 -0.875
2FT O03 O OC -0.500 -5.887 1.653 -0.854
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
2FT O11 n/a C09 START
2FT C09 O11 C06 .
2FT O10 C09 . .
2FT C06 C09 C05 .
2FT F07 C06 . .
2FT F08 C06 . .
2FT C05 C06 C04 .
2FT H05 C05 . .
2FT H05A C05 . .
2FT C04 C05 C02 .
2FT H04 C04 . .
2FT H04A C04 . .
2FT C02 C04 O03 .
2FT O01 C02 . .
2FT O03 C02 . 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
2FT O01 C02 deloc 1.250 0.020
2FT O03 C02 deloc 1.250 0.020
2FT C02 C04 single 1.510 0.020
2FT C04 C05 single 1.524 0.020
2FT C05 C06 single 1.524 0.020
2FT F07 C06 single 1.320 0.020
2FT F08 C06 single 1.320 0.020
2FT C06 C09 single 1.507 0.020
2FT O10 C09 deloc 1.250 0.020
2FT C09 O11 deloc 1.250 0.020
2FT H04 C04 single 1.092 0.020
2FT H04A C04 single 1.092 0.020
2FT H05 C05 single 1.092 0.020
2FT H05A C05 single 1.092 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
2FT O11 C09 O10 123.000 3.000
2FT O11 C09 C06 118.500 3.000
2FT O10 C09 C06 118.500 3.000
2FT C09 C06 F07 109.470 3.000
2FT C09 C06 F08 109.470 3.000
2FT C09 C06 C05 109.470 3.000
2FT F07 C06 F08 109.470 3.000
2FT F07 C06 C05 109.470 3.000
2FT F08 C06 C05 109.470 3.000
2FT C06 C05 H05 109.470 3.000
2FT C06 C05 H05A 109.470 3.000
2FT C06 C05 C04 111.000 3.000
2FT H05 C05 H05A 107.900 3.000
2FT H05 C05 C04 109.470 3.000
2FT H05A C05 C04 109.470 3.000
2FT C05 C04 H04 109.470 3.000
2FT C05 C04 H04A 109.470 3.000
2FT C05 C04 C02 109.470 3.000
2FT H04 C04 H04A 107.900 3.000
2FT H04 C04 C02 109.470 3.000
2FT H04A C04 C02 109.470 3.000
2FT C04 C02 O01 118.500 3.000
2FT C04 C02 O03 118.500 3.000
2FT O01 C02 O03 123.000 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
2FT var_1 O11 C09 C06 C05 -154.968 20.000 1
2FT var_2 C09 C06 C05 C04 179.987 20.000 1
2FT var_3 C06 C05 C04 C02 179.985 20.000 3
2FT var_4 C05 C04 C02 O03 0.050 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
2FT chir_01 C06 C05 F07 F08 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
2FT plan-1 C02 0.020
2FT plan-1 O01 0.020
2FT plan-1 O03 0.020
2FT plan-1 C04 0.020
2FT plan-2 C09 0.020
2FT plan-2 C06 0.020
2FT plan-2 O10 0.020
2FT plan-2 O11 0.020
# ------------------------------------------------------
|
