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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
TPF TPF '2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TPF
#
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
TPF F2 F F 0.000 0.000 0.000 0.000
TPF C13 C CR6 0.000 -0.649 0.890 -0.782
TPF C12 C CR16 0.000 -0.072 1.322 -1.964
TPF H12 H H 0.000 0.899 0.948 -2.262
TPF C11 C CR6 0.000 -0.737 2.232 -2.765
TPF F1 F F 0.000 -0.174 2.659 -3.916
TPF C10 C CR16 0.000 -1.982 2.708 -2.385
TPF H10 H H 0.000 -2.503 3.422 -3.011
TPF C9 C CR16 0.000 -2.559 2.272 -1.207
TPF HC9 H H 0.000 -3.532 2.644 -0.912
TPF C8 C CR6 0.000 -1.895 1.362 -0.407
TPF C1 C CT 0.000 -2.524 0.886 0.876
TPF O O OH1 0.000 -3.796 1.517 1.043
TPF HO H H 0.000 -3.677 2.476 1.077
TPF C5 C CH2 0.000 -2.711 -0.630 0.822
TPF HC51 H H 0.000 -3.166 -0.974 1.753
TPF HC52 H H 0.000 -1.738 -1.111 0.695
TPF N4 N NR5 0.000 -3.579 -0.976 -0.305
TPF N6 N NRD5 0.000 -4.905 -0.561 -0.504
TPF C7 C CR15 0.000 -5.304 -1.093 -1.629
TPF HC7 H H 0.000 -6.282 -0.964 -2.075
TPF N5 N NRD5 0.000 -4.310 -1.820 -2.139
TPF C6 C CR15 0.000 -3.267 -1.759 -1.352
TPF HC6 H H 0.000 -2.317 -2.253 -1.516
TPF C2 C CH2 0.000 -1.617 1.247 2.053
TPF HC21 H H 0.000 -1.484 2.330 2.091
TPF HC22 H H 0.000 -0.645 0.766 1.924
TPF N1 N NR5 0.000 -2.230 0.785 3.301
TPF N3 N NRD5 0.000 -3.474 1.176 3.823
TPF C4 C CR15 0.000 -3.634 0.526 4.945
TPF HC4 H H 0.000 -4.497 0.597 5.596
TPF N2 N NRD5 0.000 -2.564 -0.237 5.160
TPF C3 C CR15 0.000 -1.712 -0.090 4.178
TPF HC3 H H 0.000 -0.755 -0.589 4.088
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
TPF F2 n/a C13 START
TPF C13 F2 C8 .
TPF C12 C13 C11 .
TPF H12 C12 . .
TPF C11 C12 C10 .
TPF F1 C11 . .
TPF C10 C11 C9 .
TPF H10 C10 . .
TPF C9 C10 HC9 .
TPF HC9 C9 . .
TPF C8 C13 C1 .
TPF C1 C8 C2 .
TPF O C1 HO .
TPF HO O . .
TPF C5 C1 N4 .
TPF HC51 C5 . .
TPF HC52 C5 . .
TPF N4 C5 N6 .
TPF N6 N4 C7 .
TPF C7 N6 N5 .
TPF HC7 C7 . .
TPF N5 C7 C6 .
TPF C6 N5 HC6 .
TPF HC6 C6 . .
TPF C2 C1 N1 .
TPF HC21 C2 . .
TPF HC22 C2 . .
TPF N1 C2 N3 .
TPF N3 N1 C4 .
TPF C4 N3 N2 .
TPF HC4 C4 . .
TPF N2 C4 C3 .
TPF C3 N2 HC3 .
TPF HC3 C3 . END
TPF C8 C9 . ADD
TPF N1 C3 . ADD
TPF N4 C6 . 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
TPF O C1 single 1.432 0.020
TPF HO O single 0.967 0.020
TPF C2 C1 single 1.524 0.020
TPF C5 C1 single 1.524 0.020
TPF C1 C8 single 1.500 0.020
TPF N1 C2 single 1.462 0.020
TPF HC21 C2 single 1.092 0.020
TPF HC22 C2 single 1.092 0.020
TPF N4 C5 single 1.462 0.020
TPF HC51 C5 single 1.092 0.020
TPF HC52 C5 single 1.092 0.020
TPF C8 C9 double 1.390 0.020
TPF C8 C13 single 1.487 0.020
TPF N1 C3 single 1.337 0.020
TPF N3 N1 single 1.402 0.020
TPF C3 N2 double 1.350 0.020
TPF HC3 C3 single 1.083 0.020
TPF C4 N3 double 1.350 0.020
TPF N2 C4 single 1.350 0.020
TPF HC4 C4 single 1.083 0.020
TPF N4 C6 single 1.337 0.020
TPF N6 N4 single 1.402 0.020
TPF C6 N5 double 1.350 0.020
TPF HC6 C6 single 1.083 0.020
TPF C7 N6 double 1.350 0.020
TPF N5 C7 single 1.350 0.020
TPF HC7 C7 single 1.083 0.020
TPF C9 C10 single 1.390 0.020
TPF HC9 C9 single 1.083 0.020
TPF C12 C13 double 1.390 0.020
TPF C13 F2 single 1.345 0.020
TPF C10 C11 double 1.390 0.020
TPF H10 C10 single 1.083 0.020
TPF F1 C11 single 1.345 0.020
TPF C11 C12 single 1.390 0.020
TPF H12 C12 single 1.083 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
TPF F2 C13 C12 120.000 3.000
TPF F2 C13 C8 120.000 3.000
TPF C12 C13 C8 120.000 3.000
TPF C13 C12 H12 120.000 3.000
TPF C13 C12 C11 120.000 3.000
TPF H12 C12 C11 120.000 3.000
TPF C12 C11 F1 120.000 3.000
TPF C12 C11 C10 120.000 3.000
TPF F1 C11 C10 120.000 3.000
TPF C11 C10 H10 120.000 3.000
TPF C11 C10 C9 120.000 3.000
TPF H10 C10 C9 120.000 3.000
TPF C10 C9 HC9 120.000 3.000
TPF C10 C9 C8 120.000 3.000
TPF HC9 C9 C8 120.000 3.000
TPF C13 C8 C1 120.000 3.000
TPF C13 C8 C9 120.000 3.000
TPF C1 C8 C9 120.000 3.000
TPF C8 C1 O 109.500 3.000
TPF C8 C1 C5 109.500 3.000
TPF C8 C1 C2 109.500 3.000
TPF O C1 C5 109.470 3.000
TPF O C1 C2 109.470 3.000
TPF C5 C1 C2 111.000 3.000
TPF C1 O HO 109.470 3.000
TPF C1 C5 HC51 109.470 3.000
TPF C1 C5 HC52 109.470 3.000
TPF C1 C5 N4 109.500 3.000
TPF HC51 C5 HC52 107.900 3.000
TPF HC51 C5 N4 109.500 3.000
TPF HC52 C5 N4 109.500 3.000
TPF C5 N4 N6 108.000 3.000
TPF C5 N4 C6 126.000 3.000
TPF N6 N4 C6 108.000 3.000
TPF N4 N6 C7 108.000 3.000
TPF N6 C7 HC7 126.000 3.000
TPF N6 C7 N5 108.000 3.000
TPF HC7 C7 N5 126.000 3.000
TPF C7 N5 C6 108.000 3.000
TPF N5 C6 HC6 126.000 3.000
TPF N5 C6 N4 108.000 3.000
TPF HC6 C6 N4 126.000 3.000
TPF C1 C2 HC21 109.470 3.000
TPF C1 C2 HC22 109.470 3.000
TPF C1 C2 N1 109.500 3.000
TPF HC21 C2 HC22 107.900 3.000
TPF HC21 C2 N1 109.500 3.000
TPF HC22 C2 N1 109.500 3.000
TPF C2 N1 N3 108.000 3.000
TPF C2 N1 C3 126.000 3.000
TPF N3 N1 C3 108.000 3.000
TPF N1 N3 C4 108.000 3.000
TPF N3 C4 HC4 126.000 3.000
TPF N3 C4 N2 108.000 3.000
TPF HC4 C4 N2 126.000 3.000
TPF C4 N2 C3 108.000 3.000
TPF N2 C3 HC3 126.000 3.000
TPF N2 C3 N1 108.000 3.000
TPF HC3 C3 N1 126.000 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
TPF CONST_1 F2 C13 C12 C11 180.000 0.000 0
TPF CONST_2 C13 C12 C11 C10 0.000 0.000 0
TPF CONST_3 C12 C11 C10 C9 0.000 0.000 0
TPF CONST_4 C11 C10 C9 C8 0.000 0.000 0
TPF CONST_5 F2 C13 C8 C1 0.000 0.000 0
TPF CONST_6 C13 C8 C9 C10 0.000 0.000 0
TPF var_1 C13 C8 C1 C2 59.751 20.000 1
TPF var_2 C8 C1 O HO -59.974 20.000 1
TPF var_3 C8 C1 C5 N4 -59.989 20.000 1
TPF var_4 C1 C5 N4 N6 -60.348 20.000 1
TPF CONST_7 C5 N4 C6 N5 180.000 0.000 0
TPF CONST_8 C5 N4 N6 C7 180.000 0.000 0
TPF CONST_9 N4 N6 C7 N5 0.000 0.000 0
TPF CONST_10 N6 C7 N5 C6 0.000 0.000 0
TPF CONST_11 C7 N5 C6 N4 0.000 0.000 0
TPF var_5 C8 C1 C2 N1 179.957 20.000 1
TPF var_6 C1 C2 N1 N3 -60.320 20.000 1
TPF CONST_12 C2 N1 C3 N2 180.000 0.000 0
TPF CONST_13 C2 N1 N3 C4 180.000 0.000 0
TPF CONST_14 N1 N3 C4 N2 0.000 0.000 0
TPF CONST_15 N3 C4 N2 C3 0.000 0.000 0
TPF CONST_16 C4 N2 C3 N1 0.000 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
TPF chir_01 C1 O C2 C5 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
TPF plan-1 C8 0.020
TPF plan-1 C1 0.020
TPF plan-1 C9 0.020
TPF plan-1 C13 0.020
TPF plan-1 C10 0.020
TPF plan-1 C11 0.020
TPF plan-1 C12 0.020
TPF plan-1 HC9 0.020
TPF plan-1 F2 0.020
TPF plan-1 H10 0.020
TPF plan-1 F1 0.020
TPF plan-1 H12 0.020
TPF plan-2 N1 0.020
TPF plan-2 C2 0.020
TPF plan-2 C3 0.020
TPF plan-2 N3 0.020
TPF plan-2 N2 0.020
TPF plan-2 C4 0.020
TPF plan-2 HC3 0.020
TPF plan-2 HC4 0.020
TPF plan-3 N4 0.020
TPF plan-3 C5 0.020
TPF plan-3 C6 0.020
TPF plan-3 N6 0.020
TPF plan-3 N5 0.020
TPF plan-3 C7 0.020
TPF plan-3 HC6 0.020
TPF plan-3 HC7 0.020
# ------------------------------------------------------
|
