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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
SML SML 'PHENYL METHYL SULFONE ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SML
#
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
SML O35 O OS 0.000 0.000 0.000 0.000
SML S33 S ST 0.000 -1.278 -0.315 0.535
SML O34 O OS 0.000 -1.898 0.488 1.529
SML C32 C CH3 0.000 -1.426 -2.082 0.913
SML H323 H H 0.000 -0.818 -2.350 1.752
SML H322 H H 0.000 -2.437 -2.343 1.147
SML H321 H H 0.000 -1.118 -2.682 0.082
SML C36 C CR6 0.000 -2.343 -0.111 -0.852
SML C41 C CR16 0.000 -1.846 -0.259 -2.134
SML H411 H H 0.000 -0.800 -0.498 -2.284
SML C40 C CR16 0.000 -2.682 -0.103 -3.222
SML H401 H H 0.000 -2.294 -0.227 -4.226
SML C39 C CR16 0.000 -4.015 0.212 -3.031
SML H391 H H 0.000 -4.670 0.337 -3.884
SML C38 C CR16 0.000 -4.511 0.366 -1.750
SML H381 H H 0.000 -5.554 0.613 -1.599
SML C37 C CR16 0.000 -3.675 0.204 -0.661
SML H371 H H 0.000 -4.064 0.325 0.343
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
SML O35 n/a S33 START
SML S33 O35 C36 .
SML O34 S33 . .
SML C32 S33 H321 .
SML H323 C32 . .
SML H322 C32 . .
SML H321 C32 . .
SML C36 S33 C41 .
SML C41 C36 C40 .
SML H411 C41 . .
SML C40 C41 C39 .
SML H401 C40 . .
SML C39 C40 C38 .
SML H391 C39 . .
SML C38 C39 C37 .
SML H381 C38 . .
SML C37 C38 H371 .
SML H371 C37 . END
SML C36 C37 . 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
SML C32 S33 single 1.662 0.020
SML H321 C32 single 1.059 0.020
SML H322 C32 single 1.059 0.020
SML H323 C32 single 1.059 0.020
SML O34 S33 double 1.436 0.020
SML S33 O35 double 1.436 0.020
SML C36 S33 single 1.595 0.020
SML C36 C37 double 1.390 0.020
SML C41 C36 single 1.390 0.020
SML C37 C38 single 1.390 0.020
SML H371 C37 single 1.083 0.020
SML C38 C39 double 1.390 0.020
SML H381 C38 single 1.083 0.020
SML C39 C40 single 1.390 0.020
SML H391 C39 single 1.083 0.020
SML C40 C41 double 1.390 0.020
SML H401 C40 single 1.083 0.020
SML H411 C41 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
SML O35 S33 O34 109.500 3.000
SML O35 S33 C32 109.500 3.000
SML O35 S33 C36 109.500 3.000
SML O34 S33 C32 109.500 3.000
SML O34 S33 C36 109.500 3.000
SML C32 S33 C36 109.500 3.000
SML S33 C32 H323 109.500 3.000
SML S33 C32 H322 109.500 3.000
SML S33 C32 H321 109.500 3.000
SML H323 C32 H322 109.470 3.000
SML H323 C32 H321 109.470 3.000
SML H322 C32 H321 109.470 3.000
SML S33 C36 C41 120.000 3.000
SML S33 C36 C37 120.000 3.000
SML C41 C36 C37 120.000 3.000
SML C36 C41 H411 120.000 3.000
SML C36 C41 C40 120.000 3.000
SML H411 C41 C40 120.000 3.000
SML C41 C40 H401 120.000 3.000
SML C41 C40 C39 120.000 3.000
SML H401 C40 C39 120.000 3.000
SML C40 C39 H391 120.000 3.000
SML C40 C39 C38 120.000 3.000
SML H391 C39 C38 120.000 3.000
SML C39 C38 H381 120.000 3.000
SML C39 C38 C37 120.000 3.000
SML H381 C38 C37 120.000 3.000
SML C38 C37 H371 120.000 3.000
SML C38 C37 C36 120.000 3.000
SML H371 C37 C36 120.000 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
SML var_1 O35 S33 C32 H321 -49.771 20.000 1
SML var_2 O35 S33 C36 C41 25.898 20.000 1
SML CONST_1 S33 C36 C37 C38 180.000 0.000 0
SML CONST_2 S33 C36 C41 C40 180.000 0.000 0
SML CONST_3 C36 C41 C40 C39 0.000 0.000 0
SML CONST_4 C41 C40 C39 C38 0.000 0.000 0
SML CONST_5 C40 C39 C38 C37 0.000 0.000 0
SML CONST_6 C39 C38 C37 C36 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
SML chir_01 S33 C32 O34 O35 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
SML plan-1 C36 0.020
SML plan-1 S33 0.020
SML plan-1 C37 0.020
SML plan-1 C41 0.020
SML plan-1 C38 0.020
SML plan-1 C39 0.020
SML plan-1 C40 0.020
SML plan-1 H371 0.020
SML plan-1 H381 0.020
SML plan-1 H391 0.020
SML plan-1 H401 0.020
SML plan-1 H411 0.020
# ------------------------------------------------------
|
