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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
IFS IFS 'bis(1-methylethyl) [2-(sulfanylmethy' non-polymer 39 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFS
#
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
IFS O1 O O 0.000 0.000 0.000 0.000
IFS P1 P P 0.000 -1.373 -0.279 0.476
IFS O22 O O2 0.000 -2.265 1.056 0.352
IFS C81 C CH1 0.000 -2.388 1.800 -0.862
IFS H81 H H 0.000 -1.875 1.265 -1.673
IFS C91 C CH3 0.000 -3.868 1.962 -1.213
IFS H91B H H 0.000 -4.331 1.009 -1.245
IFS H91A H H 0.000 -4.344 2.559 -0.479
IFS H91 H H 0.000 -3.959 2.429 -2.160
IFS C101 C CH3 0.000 -1.754 3.180 -0.681
IFS H10B H H 0.000 -0.728 3.070 -0.437
IFS H10A H H 0.000 -1.844 3.733 -1.580
IFS H101 H H 0.000 -2.247 3.697 0.101
IFS O21 O O2 0.000 -2.027 -1.446 -0.421
IFS C82 C CH1 0.000 -2.080 -1.393 -1.847
IFS H82 H H 0.000 -1.719 -0.413 -2.191
IFS C92 C CH3 0.000 -1.197 -2.496 -2.433
IFS H92B H H 0.000 -0.197 -2.357 -2.112
IFS H92A H H 0.000 -1.544 -3.441 -2.102
IFS H92 H H 0.000 -1.236 -2.457 -3.491
IFS C102 C CH3 0.000 -3.524 -1.595 -2.312
IFS H10D H H 0.000 -3.553 -1.634 -3.370
IFS H10C H H 0.000 -3.900 -2.502 -1.915
IFS H102 H H 0.000 -4.121 -0.788 -1.973
IFS C1 C CR6 0.000 -1.317 -0.809 2.210
IFS C6 C CR16 0.000 -1.320 -2.156 2.522
IFS H6 H H 0.000 -1.352 -2.895 1.730
IFS C5 C CR16 0.000 -1.284 -2.560 3.842
IFS H5 H H 0.000 -1.287 -3.615 4.086
IFS C4 C CR16 0.000 -1.242 -1.618 4.853
IFS H4 H H 0.000 -1.213 -1.934 5.888
IFS C3 C CR16 0.000 -1.237 -0.271 4.542
IFS H3 H H 0.000 -1.204 0.467 5.334
IFS C2 C CR6 0.000 -1.274 0.134 3.220
IFS C7 C CH2 0.000 -1.270 1.601 2.880
IFS H7 H H 0.000 -0.869 1.740 1.874
IFS H7A H H 0.000 -0.644 2.138 3.596
IFS S1 S SH1 0.000 -2.964 2.245 2.952
IFS HS1 H H 0.000 -2.651 3.496 2.623
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
IFS O1 n/a P1 START
IFS P1 O1 C1 .
IFS O22 P1 C81 .
IFS C81 O22 C101 .
IFS H81 C81 . .
IFS C91 C81 H91 .
IFS H91B C91 . .
IFS H91A C91 . .
IFS H91 C91 . .
IFS C101 C81 H101 .
IFS H10B C101 . .
IFS H10A C101 . .
IFS H101 C101 . .
IFS O21 P1 C82 .
IFS C82 O21 C102 .
IFS H82 C82 . .
IFS C92 C82 H92 .
IFS H92B C92 . .
IFS H92A C92 . .
IFS H92 C92 . .
IFS C102 C82 H102 .
IFS H10D C102 . .
IFS H10C C102 . .
IFS H102 C102 . .
IFS C1 P1 C6 .
IFS C6 C1 C5 .
IFS H6 C6 . .
IFS C5 C6 C4 .
IFS H5 C5 . .
IFS C4 C5 C3 .
IFS H4 C4 . .
IFS C3 C4 C2 .
IFS H3 C3 . .
IFS C2 C3 C7 .
IFS C7 C2 S1 .
IFS H7 C7 . .
IFS H7A C7 . .
IFS S1 C7 HS1 .
IFS HS1 S1 . END
IFS C1 C2 . 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
IFS C1 P1 single 1.745 0.020
IFS C1 C2 double 1.487 0.020
IFS C6 C1 single 1.390 0.020
IFS P1 O1 double 1.480 0.020
IFS O21 P1 single 1.610 0.020
IFS O22 P1 single 1.610 0.020
IFS S1 C7 single 1.810 0.020
IFS HS1 S1 single 1.330 0.020
IFS C7 C2 single 1.511 0.020
IFS C2 C3 single 1.390 0.020
IFS C3 C4 double 1.390 0.020
IFS H3 C3 single 1.083 0.020
IFS C4 C5 single 1.390 0.020
IFS H4 C4 single 1.083 0.020
IFS C5 C6 double 1.390 0.020
IFS H5 C5 single 1.083 0.020
IFS H6 C6 single 1.083 0.020
IFS H7 C7 single 1.092 0.020
IFS H7A C7 single 1.092 0.020
IFS C101 C81 single 1.524 0.020
IFS H101 C101 single 1.059 0.020
IFS H10A C101 single 1.059 0.020
IFS H10B C101 single 1.059 0.020
IFS C102 C82 single 1.524 0.020
IFS H102 C102 single 1.059 0.020
IFS H10C C102 single 1.059 0.020
IFS H10D C102 single 1.059 0.020
IFS C82 O21 single 1.426 0.020
IFS C81 O22 single 1.426 0.020
IFS C91 C81 single 1.524 0.020
IFS H81 C81 single 1.099 0.020
IFS C92 C82 single 1.524 0.020
IFS H82 C82 single 1.099 0.020
IFS H91 C91 single 1.059 0.020
IFS H91A C91 single 1.059 0.020
IFS H91B C91 single 1.059 0.020
IFS H92 C92 single 1.059 0.020
IFS H92A C92 single 1.059 0.020
IFS H92B C92 single 1.059 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
IFS O1 P1 O22 109.500 3.000
IFS O1 P1 O21 109.500 3.000
IFS O1 P1 C1 109.500 3.000
IFS O22 P1 O21 102.600 3.000
IFS O22 P1 C1 109.500 3.000
IFS O21 P1 C1 109.500 3.000
IFS P1 O22 C81 120.500 3.000
IFS O22 C81 H81 109.470 3.000
IFS O22 C81 C91 109.470 3.000
IFS O22 C81 C101 109.470 3.000
IFS H81 C81 C91 108.340 3.000
IFS H81 C81 C101 108.340 3.000
IFS C91 C81 C101 111.000 3.000
IFS C81 C91 H91B 109.470 3.000
IFS C81 C91 H91A 109.470 3.000
IFS C81 C91 H91 109.470 3.000
IFS H91B C91 H91A 109.470 3.000
IFS H91B C91 H91 109.470 3.000
IFS H91A C91 H91 109.470 3.000
IFS C81 C101 H10B 109.470 3.000
IFS C81 C101 H10A 109.470 3.000
IFS C81 C101 H101 109.470 3.000
IFS H10B C101 H10A 109.470 3.000
IFS H10B C101 H101 109.470 3.000
IFS H10A C101 H101 109.470 3.000
IFS P1 O21 C82 120.500 3.000
IFS O21 C82 H82 109.470 3.000
IFS O21 C82 C92 109.470 3.000
IFS O21 C82 C102 109.470 3.000
IFS H82 C82 C92 108.340 3.000
IFS H82 C82 C102 108.340 3.000
IFS C92 C82 C102 111.000 3.000
IFS C82 C92 H92B 109.470 3.000
IFS C82 C92 H92A 109.470 3.000
IFS C82 C92 H92 109.470 3.000
IFS H92B C92 H92A 109.470 3.000
IFS H92B C92 H92 109.470 3.000
IFS H92A C92 H92 109.470 3.000
IFS C82 C102 H10D 109.470 3.000
IFS C82 C102 H10C 109.470 3.000
IFS C82 C102 H102 109.470 3.000
IFS H10D C102 H10C 109.470 3.000
IFS H10D C102 H102 109.470 3.000
IFS H10C C102 H102 109.470 3.000
IFS P1 C1 C6 120.000 3.000
IFS P1 C1 C2 120.000 3.000
IFS C6 C1 C2 120.000 3.000
IFS C1 C6 H6 120.000 3.000
IFS C1 C6 C5 120.000 3.000
IFS H6 C6 C5 120.000 3.000
IFS C6 C5 H5 120.000 3.000
IFS C6 C5 C4 120.000 3.000
IFS H5 C5 C4 120.000 3.000
IFS C5 C4 H4 120.000 3.000
IFS C5 C4 C3 120.000 3.000
IFS H4 C4 C3 120.000 3.000
IFS C4 C3 H3 120.000 3.000
IFS C4 C3 C2 120.000 3.000
IFS H3 C3 C2 120.000 3.000
IFS C3 C2 C7 120.000 3.000
IFS C3 C2 C1 120.000 3.000
IFS C7 C2 C1 120.000 3.000
IFS C2 C7 H7 109.470 3.000
IFS C2 C7 H7A 109.470 3.000
IFS C2 C7 S1 109.500 3.000
IFS H7 C7 H7A 107.900 3.000
IFS H7 C7 S1 109.470 3.000
IFS H7A C7 S1 109.470 3.000
IFS C7 S1 HS1 96.000 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
IFS var_1 O1 P1 O22 C81 53.279 20.000 1
IFS var_2 P1 O22 C81 C101 -114.456 20.000 1
IFS var_3 O22 C81 C91 H91 -174.454 20.000 3
IFS var_4 O22 C81 C101 H101 -59.995 20.000 3
IFS var_5 O1 P1 O21 C82 -53.061 20.000 1
IFS var_6 P1 O21 C82 C102 -126.123 20.000 1
IFS var_7 O21 C82 C92 H92 -179.991 20.000 3
IFS var_8 O21 C82 C102 H102 64.564 20.000 3
IFS var_9 O1 P1 C1 C6 -96.446 20.000 1
IFS CONST_1 P1 C1 C2 C3 180.000 0.000 0
IFS CONST_2 P1 C1 C6 C5 180.000 0.000 0
IFS CONST_3 C1 C6 C5 C4 0.000 0.000 0
IFS CONST_4 C6 C5 C4 C3 0.000 0.000 0
IFS CONST_5 C5 C4 C3 C2 0.000 0.000 0
IFS CONST_6 C4 C3 C2 C7 180.000 0.000 0
IFS var_10 C3 C2 C7 S1 -84.629 20.000 2
IFS var_11 C2 C7 S1 HS1 179.941 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
IFS chir_01 C81 C101 O22 C91 negativ
IFS chir_02 C82 C102 O21 C92 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
IFS plan-1 C1 0.020
IFS plan-1 P1 0.020
IFS plan-1 C2 0.020
IFS plan-1 C6 0.020
IFS plan-1 C3 0.020
IFS plan-1 C4 0.020
IFS plan-1 C5 0.020
IFS plan-1 C7 0.020
IFS plan-1 H3 0.020
IFS plan-1 H4 0.020
IFS plan-1 H5 0.020
IFS plan-1 H6 0.020
# ------------------------------------------------------
|
