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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
OPS OPS '3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPA' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OPS
#
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
OPS SW S S1 -1.000 0.000 0.000 0.000
OPS CV C CH2 0.000 -1.688 -0.663 -0.061
OPS HV1 H H 0.000 -1.845 -1.335 0.785
OPS HV2 H H 0.000 -1.829 -1.214 -0.993
OPS CU C CH2 0.000 -2.691 0.490 0.008
OPS HU1 H H 0.000 -2.531 1.162 -0.838
OPS HU2 H H 0.000 -2.548 1.041 0.940
OPS CS C C 0.000 -4.093 -0.060 -0.043
OPS OT O O 0.000 -4.272 -1.258 -0.126
OPS SR S S2 0.000 -5.433 1.004 0.017
OPS CO C CH2 0.000 -6.788 -0.192 -0.078
OPS HO1 H H 0.000 -6.727 -0.878 0.770
OPS HO2 H H 0.000 -6.710 -0.758 -1.009
OPS CN C CH2 0.000 -8.126 0.549 -0.040
OPS HN1 H H 0.000 -8.185 1.236 -0.888
OPS HN2 H H 0.000 -8.202 1.115 0.891
OPS CL C C1 0.000 -9.254 -0.447 -0.119
OPS HL H H 0.000 -9.295 -1.151 -0.933
OPS OM O O 0.000 -10.113 -0.456 0.731
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
OPS SW n/a CV START
OPS CV SW CU .
OPS HV1 CV . .
OPS HV2 CV . .
OPS CU CV CS .
OPS HU1 CU . .
OPS HU2 CU . .
OPS CS CU SR .
OPS OT CS . .
OPS SR CS CO .
OPS CO SR CN .
OPS HO1 CO . .
OPS HO2 CO . .
OPS CN CO CL .
OPS HN1 CN . .
OPS HN2 CN . .
OPS CL CN OM .
OPS HL CL . .
OPS OM CL . 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
OPS OM CL double 1.220 0.020
OPS CL CN single 1.510 0.020
OPS HL CL single 1.077 0.020
OPS CN CO single 1.524 0.020
OPS HN1 CN single 1.092 0.020
OPS HN2 CN single 1.092 0.020
OPS CO SR single 1.762 0.020
OPS HO1 CO single 1.092 0.020
OPS HO2 CO single 1.092 0.020
OPS SR CS single 1.665 0.020
OPS OT CS double 1.220 0.020
OPS CS CU single 1.510 0.020
OPS CU CV single 1.524 0.020
OPS HU1 CU single 1.092 0.020
OPS HU2 CU single 1.092 0.020
OPS CV SW single 1.662 0.020
OPS HV1 CV single 1.092 0.020
OPS HV2 CV 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
OPS SW CV HV1 109.500 3.000
OPS SW CV HV2 109.500 3.000
OPS SW CV CU 109.500 3.000
OPS HV1 CV HV2 107.900 3.000
OPS HV1 CV CU 109.470 3.000
OPS HV2 CV CU 109.470 3.000
OPS CV CU HU1 109.470 3.000
OPS CV CU HU2 109.470 3.000
OPS CV CU CS 109.470 3.000
OPS HU1 CU HU2 107.900 3.000
OPS HU1 CU CS 109.470 3.000
OPS HU2 CU CS 109.470 3.000
OPS CU CS OT 120.500 3.000
OPS CU CS SR 120.000 3.000
OPS OT CS SR 120.000 3.000
OPS CS SR CO 99.993 3.000
OPS SR CO HO1 109.500 3.000
OPS SR CO HO2 109.500 3.000
OPS SR CO CN 109.500 3.000
OPS HO1 CO HO2 107.900 3.000
OPS HO1 CO CN 109.470 3.000
OPS HO2 CO CN 109.470 3.000
OPS CO CN HN1 109.470 3.000
OPS CO CN HN2 109.470 3.000
OPS CO CN CL 109.470 3.000
OPS HN1 CN HN2 107.900 3.000
OPS HN1 CN CL 109.470 3.000
OPS HN2 CN CL 109.470 3.000
OPS CN CL HL 120.000 3.000
OPS CN CL OM 120.500 3.000
OPS HL CL OM 123.000 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
OPS var_1 SW CV CU CS 179.987 20.000 3
OPS var_2 CV CU CS SR -179.991 20.000 3
OPS var_3 CU CS SR CO -179.996 20.000 1
OPS var_4 CS SR CO CN -179.991 20.000 1
OPS var_5 SR CO CN CL 179.997 20.000 3
OPS var_6 CO CN CL OM 125.017 20.000 1
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
OPS plan-1 CL 0.020
OPS plan-1 OM 0.020
OPS plan-1 CN 0.020
OPS plan-1 HL 0.020
OPS plan-2 CS 0.020
OPS plan-2 SR 0.020
OPS plan-2 OT 0.020
OPS plan-2 CU 0.020
# ------------------------------------------------------
|
