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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
STF STF '(5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHY' non-polymer 26 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STF
#
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
STF F14 F F 0.000 0.000 0.000 0.000
STF C13 C CT 0.000 -0.965 -0.394 -0.933
STF F16 F F 0.000 -0.660 0.161 -2.181
STF F15 F F 0.000 -0.974 -1.789 -1.034
STF C4 C CR6 0.000 -2.321 0.087 -0.486
STF C5 C CR16 0.000 -2.780 1.329 -0.884
STF H3 H H 0.000 -2.164 1.957 -1.516
STF C6 C CR16 0.000 -4.024 1.770 -0.473
STF H4 H H 0.000 -4.382 2.744 -0.783
STF C3 C CR16 0.000 -3.110 -0.717 0.315
STF H2 H H 0.000 -2.754 -1.694 0.619
STF C2 C CR16 0.000 -4.353 -0.275 0.727
STF H1 H H 0.000 -4.968 -0.902 1.360
STF C1 C CR6 0.000 -4.811 0.969 0.332
STF C7 C CH2 0.000 -6.166 1.450 0.780
STF H6 H H 0.000 -6.158 2.539 0.860
STF H5 H H 0.000 -6.403 1.016 1.754
STF C8 C CH1 0.000 -7.222 1.020 -0.241
STF H7 H H 0.000 -6.959 1.356 -1.254
STF C9 C C 0.000 -8.612 1.500 0.159
STF O17 O O 0.000 -8.890 2.680 0.257
STF N10 N N 0.000 -9.482 0.556 0.391
STF C11 C C 0.000 -9.223 -0.742 0.297
STF S12 S S2 0.000 -7.504 -0.796 -0.191
STF S18 S SH1 0.000 -10.316 -2.094 0.584
STF H19 H H 0.000 -11.525 -1.646 0.934
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
STF F14 n/a C13 START
STF C13 F14 C4 .
STF F16 C13 . .
STF F15 C13 . .
STF C4 C13 C3 .
STF C5 C4 C6 .
STF H3 C5 . .
STF C6 C5 H4 .
STF H4 C6 . .
STF C3 C4 C2 .
STF H2 C3 . .
STF C2 C3 C1 .
STF H1 C2 . .
STF C1 C2 C7 .
STF C7 C1 C8 .
STF H6 C7 . .
STF H5 C7 . .
STF C8 C7 C9 .
STF H7 C8 . .
STF C9 C8 N10 .
STF O17 C9 . .
STF N10 C9 C11 .
STF C11 N10 S18 .
STF S12 C11 . .
STF S18 C11 H19 .
STF H19 S18 . END
STF C8 S12 . ADD
STF C1 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
STF C8 S12 single 1.765 0.020
STF C9 C8 single 1.500 0.020
STF C8 C7 single 1.524 0.020
STF H7 C8 single 1.099 0.020
STF S12 C11 single 1.665 0.020
STF C11 N10 double 1.260 0.020
STF S18 C11 single 1.690 0.020
STF N10 C9 single 1.330 0.020
STF O17 C9 double 1.220 0.020
STF H19 S18 single 1.330 0.020
STF C7 C1 single 1.511 0.020
STF H6 C7 single 1.092 0.020
STF H5 C7 single 1.092 0.020
STF C1 C6 double 1.390 0.020
STF C1 C2 single 1.390 0.020
STF C6 C5 single 1.390 0.020
STF H4 C6 single 1.083 0.020
STF C5 C4 double 1.390 0.020
STF H3 C5 single 1.083 0.020
STF C3 C4 single 1.390 0.020
STF C4 C13 single 1.500 0.020
STF C2 C3 double 1.390 0.020
STF H2 C3 single 1.083 0.020
STF H1 C2 single 1.083 0.020
STF F16 C13 single 1.320 0.020
STF F15 C13 single 1.320 0.020
STF C13 F14 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
STF F14 C13 F16 109.470 3.000
STF F14 C13 F15 109.470 3.000
STF F14 C13 C4 109.470 3.000
STF F16 C13 F15 109.470 3.000
STF F16 C13 C4 109.470 3.000
STF F15 C13 C4 109.470 3.000
STF C13 C4 C5 120.000 3.000
STF C13 C4 C3 120.000 3.000
STF C5 C4 C3 120.000 3.000
STF C4 C5 H3 120.000 3.000
STF C4 C5 C6 120.000 3.000
STF H3 C5 C6 120.000 3.000
STF C5 C6 H4 120.000 3.000
STF C5 C6 C1 120.000 3.000
STF H4 C6 C1 120.000 3.000
STF C4 C3 H2 120.000 3.000
STF C4 C3 C2 120.000 3.000
STF H2 C3 C2 120.000 3.000
STF C3 C2 H1 120.000 3.000
STF C3 C2 C1 120.000 3.000
STF H1 C2 C1 120.000 3.000
STF C2 C1 C7 120.000 3.000
STF C2 C1 C6 120.000 3.000
STF C7 C1 C6 120.000 3.000
STF C1 C7 H6 109.470 3.000
STF C1 C7 H5 109.470 3.000
STF C1 C7 C8 109.470 3.000
STF H6 C7 H5 107.900 3.000
STF H6 C7 C8 109.470 3.000
STF H5 C7 C8 109.470 3.000
STF C7 C8 H7 108.340 3.000
STF C7 C8 C9 109.470 3.000
STF C7 C8 S12 109.500 3.000
STF H7 C8 C9 108.810 3.000
STF H7 C8 S12 109.500 3.000
STF C9 C8 S12 109.500 3.000
STF C8 C9 O17 120.500 3.000
STF C8 C9 N10 116.500 3.000
STF O17 C9 N10 123.000 3.000
STF C9 N10 C11 120.000 3.000
STF N10 C11 S12 120.000 3.000
STF N10 C11 S18 120.000 3.000
STF S12 C11 S18 120.000 3.000
STF C11 S12 C8 97.202 3.000
STF C11 S18 H19 109.500 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
STF var_1 F14 C13 C4 C3 -90.270 20.000 1
STF CONST_1 C13 C4 C5 C6 180.000 0.000 0
STF CONST_2 C4 C5 C6 C1 0.000 0.000 0
STF CONST_3 C13 C4 C3 C2 180.000 0.000 0
STF CONST_4 C4 C3 C2 C1 0.000 0.000 0
STF CONST_5 C3 C2 C1 C7 180.000 0.000 0
STF CONST_6 C2 C1 C6 C5 0.000 0.000 0
STF var_2 C2 C1 C7 C8 -90.029 20.000 2
STF var_3 C1 C7 C8 C9 -179.246 20.000 3
STF var_4 C7 C8 S12 C11 120.000 20.000 1
STF var_5 C7 C8 C9 N10 -120.000 20.000 3
STF CONST_7 C8 C9 N10 C11 0.000 0.000 0
STF CONST_8 C9 N10 C11 S18 180.000 0.000 0
STF var_6 N10 C11 S12 C8 0.000 20.000 1
STF var_7 N10 C11 S18 H19 -0.063 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
STF chir_01 C8 S12 C9 C7 negativ
STF chir_02 C13 C4 F16 F15 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
STF plan-1 C11 0.020
STF plan-1 S12 0.020
STF plan-1 N10 0.020
STF plan-1 S18 0.020
STF plan-2 N10 0.020
STF plan-2 C11 0.020
STF plan-2 C9 0.020
STF plan-3 C9 0.020
STF plan-3 C8 0.020
STF plan-3 N10 0.020
STF plan-3 O17 0.020
STF plan-4 C1 0.020
STF plan-4 C7 0.020
STF plan-4 C6 0.020
STF plan-4 C2 0.020
STF plan-4 C5 0.020
STF plan-4 C4 0.020
STF plan-4 C3 0.020
STF plan-4 H4 0.020
STF plan-4 H3 0.020
STF plan-4 C13 0.020
STF plan-4 H2 0.020
STF plan-4 H1 0.020
# ------------------------------------------------------
|
