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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
ASF ASF '3-(BUTYLSULPHONYL)-PROPANOIC ACID ' non-polymer 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASF
#
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
ASF O4 O OC -0.500 0.000 0.000 0.000
ASF C9 C C 0.000 -0.603 -1.096 0.000
ASF O3 O OC -0.500 0.045 -2.166 0.000
ASF C8 C CH2 0.000 -2.110 -1.127 0.000
ASF H8C1 H H 0.000 -2.463 -1.650 0.891
ASF H8C2 H H 0.000 -2.463 -1.650 -0.891
ASF C7 C CH2 0.000 -2.649 0.305 0.000
ASF H7C1 H H 0.000 -2.295 0.827 -0.891
ASF H7C2 H H 0.000 -2.295 0.827 0.891
ASF S5 S ST 0.000 -4.463 0.267 0.000
ASF O1 O OS 0.000 -4.904 -0.300 1.226
ASF O2 O OS 0.000 -4.904 -0.300 -1.226
ASF C5 C CH2 0.000 -4.874 2.034 0.000
ASF H5C1 H H 0.000 -4.454 2.505 -0.891
ASF H5C2 H H 0.000 -4.454 2.505 0.891
ASF C4 C CH2 0.000 -6.395 2.204 0.000
ASF H4C1 H H 0.000 -6.813 1.731 0.891
ASF H4C2 H H 0.000 -6.813 1.731 -0.891
ASF C3 C CH2 0.000 -6.742 3.693 0.000
ASF H3C1 H H 0.000 -6.322 4.164 -0.891
ASF H3C2 H H 0.000 -6.322 4.164 0.891
ASF C2 C CH3 0.000 -8.262 3.863 0.000
ASF H2C3 H H 0.000 -8.672 3.406 0.865
ASF H2C2 H H 0.000 -8.506 4.895 0.000
ASF H2C1 H H 0.000 -8.672 3.406 -0.865
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
ASF O4 n/a C9 START
ASF C9 O4 C8 .
ASF O3 C9 . .
ASF C8 C9 C7 .
ASF H8C1 C8 . .
ASF H8C2 C8 . .
ASF C7 C8 S5 .
ASF H7C1 C7 . .
ASF H7C2 C7 . .
ASF S5 C7 C5 .
ASF O1 S5 . .
ASF O2 S5 . .
ASF C5 S5 C4 .
ASF H5C1 C5 . .
ASF H5C2 C5 . .
ASF C4 C5 C3 .
ASF H4C1 C4 . .
ASF H4C2 C4 . .
ASF C3 C4 C2 .
ASF H3C1 C3 . .
ASF H3C2 C3 . .
ASF C2 C3 H2C1 .
ASF H2C3 C2 . .
ASF H2C2 C2 . .
ASF H2C1 C2 . 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
ASF C2 C3 single 1.513 0.020
ASF C3 C4 single 1.524 0.020
ASF C4 C5 single 1.524 0.020
ASF C5 S5 single 1.662 0.020
ASF C7 C8 single 1.524 0.020
ASF S5 C7 single 1.662 0.020
ASF C8 C9 single 1.510 0.020
ASF O3 C9 deloc 1.250 0.020
ASF C9 O4 deloc 1.250 0.020
ASF O1 S5 double 1.436 0.020
ASF O2 S5 double 1.436 0.020
ASF H2C1 C2 single 1.059 0.020
ASF H2C2 C2 single 1.059 0.020
ASF H2C3 C2 single 1.059 0.020
ASF H3C1 C3 single 1.092 0.020
ASF H3C2 C3 single 1.092 0.020
ASF H4C1 C4 single 1.092 0.020
ASF H4C2 C4 single 1.092 0.020
ASF H5C1 C5 single 1.092 0.020
ASF H5C2 C5 single 1.092 0.020
ASF H7C1 C7 single 1.092 0.020
ASF H7C2 C7 single 1.092 0.020
ASF H8C1 C8 single 1.092 0.020
ASF H8C2 C8 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
ASF O4 C9 O3 123.000 3.000
ASF O4 C9 C8 118.500 3.000
ASF O3 C9 C8 118.500 3.000
ASF C9 C8 H8C1 109.470 3.000
ASF C9 C8 H8C2 109.470 3.000
ASF C9 C8 C7 109.470 3.000
ASF H8C1 C8 H8C2 107.900 3.000
ASF H8C1 C8 C7 109.470 3.000
ASF H8C2 C8 C7 109.470 3.000
ASF C8 C7 H7C1 109.470 3.000
ASF C8 C7 H7C2 109.470 3.000
ASF C8 C7 S5 109.500 3.000
ASF H7C1 C7 H7C2 107.900 3.000
ASF H7C1 C7 S5 109.500 3.000
ASF H7C2 C7 S5 109.500 3.000
ASF C7 S5 O1 109.500 3.000
ASF C7 S5 O2 109.500 3.000
ASF C7 S5 C5 109.500 3.000
ASF O1 S5 O2 109.500 3.000
ASF O1 S5 C5 109.500 3.000
ASF O2 S5 C5 109.500 3.000
ASF S5 C5 H5C1 109.500 3.000
ASF S5 C5 H5C2 109.500 3.000
ASF S5 C5 C4 109.500 3.000
ASF H5C1 C5 H5C2 107.900 3.000
ASF H5C1 C5 C4 109.470 3.000
ASF H5C2 C5 C4 109.470 3.000
ASF C5 C4 H4C1 109.470 3.000
ASF C5 C4 H4C2 109.470 3.000
ASF C5 C4 C3 111.000 3.000
ASF H4C1 C4 H4C2 107.900 3.000
ASF H4C1 C4 C3 109.470 3.000
ASF H4C2 C4 C3 109.470 3.000
ASF C4 C3 H3C1 109.470 3.000
ASF C4 C3 H3C2 109.470 3.000
ASF C4 C3 C2 111.000 3.000
ASF H3C1 C3 H3C2 107.900 3.000
ASF H3C1 C3 C2 109.470 3.000
ASF H3C2 C3 C2 109.470 3.000
ASF C3 C2 H2C3 109.470 3.000
ASF C3 C2 H2C2 109.470 3.000
ASF C3 C2 H2C1 109.470 3.000
ASF H2C3 C2 H2C2 109.470 3.000
ASF H2C3 C2 H2C1 109.470 3.000
ASF H2C2 C2 H2C1 109.470 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
ASF var_1 O4 C9 C8 C7 0.000 20.000 3
ASF var_2 C9 C8 C7 S5 180.000 20.000 3
ASF var_3 C8 C7 S5 C5 180.000 20.000 1
ASF var_4 C7 S5 C5 C4 180.000 20.000 1
ASF var_5 S5 C5 C4 C3 180.000 20.000 3
ASF var_6 C5 C4 C3 C2 180.000 20.000 3
ASF var_7 C4 C3 C2 H2C1 -60.014 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
ASF chir_01 S5 C5 C7 O1 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
ASF plan-1 C9 0.020
ASF plan-1 C8 0.000
ASF plan-1 O3 0.000
ASF plan-1 O4 0.000
# ------------------------------------------------------
|
