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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
PS9 PS9 'octathiocane ' non-polymer 8 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PS9
#
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
PS9 S3 S S2 0.000 0.000 0.000 0.000
PS9 S4 S S2 0.000 -1.087 -1.707 0.238
PS9 S5 S S2 0.000 -2.894 -1.433 -0.666
PS9 S6 S S2 0.000 -4.001 -0.503 0.814
PS9 S7 S S2 0.000 -4.368 1.331 -0.063
PS9 S8 S S2 0.000 -2.580 1.827 -0.887
PS9 S9 S S2 0.000 -1.527 2.738 0.593
PS9 S2 S S2 0.000 -0.637 1.164 1.589
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
PS9 S3 n/a S4 START
PS9 S4 S3 S5 .
PS9 S5 S4 S6 .
PS9 S6 S5 S7 .
PS9 S7 S6 S8 .
PS9 S8 S7 S9 .
PS9 S9 S8 S2 .
PS9 S2 S9 . END
PS9 S2 S3 . 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
PS9 S2 S9 single 2.000 0.020
PS9 S2 S3 single 2.000 0.020
PS9 S4 S3 single 2.000 0.020
PS9 S5 S4 single 2.000 0.020
PS9 S6 S5 single 2.000 0.020
PS9 S7 S6 single 2.000 0.020
PS9 S8 S7 single 2.000 0.020
PS9 S9 S8 single 2.000 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
PS9 S4 S3 S2 102.556 3.000
PS9 S3 S4 S5 107.974 3.000
PS9 S4 S5 S6 102.562 3.000
PS9 S5 S6 S7 100.990 3.000
PS9 S6 S7 S8 103.473 3.000
PS9 S7 S8 S9 105.687 3.000
PS9 S8 S9 S2 103.460 3.000
PS9 S9 S2 S3 101.026 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
PS9 var_1 S3 S4 S5 S6 -85.395 20.000 1
PS9 var_2 S4 S5 S6 S7 116.210 20.000 1
PS9 var_3 S5 S6 S7 S8 -43.169 20.000 1
PS9 var_4 S6 S7 S8 S9 -85.982 20.000 1
PS9 var_5 S7 S8 S9 S2 86.007 20.000 1
PS9 var_6 S8 S9 S2 S3 43.164 20.000 1
PS9 var_7 S9 S2 S3 S4 -116.215 20.000 1
# ------------------------------------------------------
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