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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
SPY SPY 'pyridine-4-sulfonic acid ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPY
#
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
SPY O2 O OS 0.000 0.000 0.000 0.000
SPY S S ST 0.000 -0.955 -0.949 0.457
SPY O2S O OS 0.000 -0.994 -2.294 0.000
SPY O1S O OH1 0.000 -0.807 -1.013 1.969
SPY HO1S H H 0.000 0.001 -1.363 2.329
SPY C4 C CR6 0.000 -2.540 -0.261 0.115
SPY C3 C CR16 0.000 -2.706 1.109 -0.023
SPY H3 H H 0.000 -1.859 1.776 0.079
SPY C2 C CR16 0.000 -3.965 1.612 -0.290
SPY H2 H H 0.000 -4.102 2.680 -0.399
SPY C5 C CR16 0.000 -3.654 -1.077 -0.023
SPY H5 H H 0.000 -3.562 -2.151 0.079
SPY C6 C CR16 0.000 -4.882 -0.502 -0.290
SPY H6 H H 0.000 -5.756 -1.132 -0.399
SPY N1 N NRD6 0.000 -5.001 0.805 -0.415
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
SPY O2 n/a S START
SPY S O2 C4 .
SPY O2S S . .
SPY O1S S HO1S .
SPY HO1S O1S . .
SPY C4 S C5 .
SPY C3 C4 C2 .
SPY H3 C3 . .
SPY C2 C3 H2 .
SPY H2 C2 . .
SPY C5 C4 C6 .
SPY H5 C5 . .
SPY C6 C5 N1 .
SPY H6 C6 . .
SPY N1 C6 . END
SPY N1 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
SPY O2S S double 1.436 0.020
SPY S O2 double 1.436 0.020
SPY O1S S single 1.635 0.020
SPY N1 C2 double 1.337 0.020
SPY N1 C6 single 1.337 0.020
SPY C2 C3 single 1.390 0.020
SPY H2 C2 single 1.083 0.020
SPY C3 C4 double 1.390 0.020
SPY H3 C3 single 1.083 0.020
SPY C4 S single 1.595 0.020
SPY C5 C4 single 1.390 0.020
SPY H5 C5 single 1.083 0.020
SPY C6 C5 double 1.390 0.020
SPY H6 C6 single 1.083 0.020
SPY HO1S O1S single 0.967 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
SPY O2 S O2S 109.500 3.000
SPY O2 S O1S 109.500 3.000
SPY O2 S C4 109.500 3.000
SPY O2S S O1S 109.500 3.000
SPY O2S S C4 109.500 3.000
SPY O1S S C4 109.500 3.000
SPY S O1S HO1S 120.000 3.000
SPY S C4 C3 120.000 3.000
SPY S C4 C5 120.000 3.000
SPY C3 C4 C5 120.000 3.000
SPY C4 C3 H3 120.000 3.000
SPY C4 C3 C2 120.000 3.000
SPY H3 C3 C2 120.000 3.000
SPY C3 C2 H2 120.000 3.000
SPY C3 C2 N1 120.000 3.000
SPY H2 C2 N1 120.000 3.000
SPY C4 C5 H5 120.000 3.000
SPY C4 C5 C6 120.000 3.000
SPY H5 C5 C6 120.000 3.000
SPY C5 C6 H6 120.000 3.000
SPY C5 C6 N1 120.000 3.000
SPY H6 C6 N1 120.000 3.000
SPY C6 N1 C2 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
SPY var_1 O2 S O1S HO1S -66.484 20.000 1
SPY var_2 O2 S C4 C5 156.481 20.000 1
SPY CONST_1 S C4 C3 C2 180.000 0.000 0
SPY CONST_2 C4 C3 C2 N1 0.000 0.000 0
SPY CONST_3 S C4 C5 C6 180.000 0.000 0
SPY CONST_4 C4 C5 C6 N1 0.000 0.000 0
SPY CONST_5 C5 C6 N1 C2 0.000 0.000 0
SPY CONST_6 C6 N1 C2 C3 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
SPY chir_01 S C4 O2S O2 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
SPY plan-1 N1 0.020
SPY plan-1 C2 0.020
SPY plan-1 C6 0.020
SPY plan-1 C3 0.020
SPY plan-1 C4 0.020
SPY plan-1 C5 0.020
SPY plan-1 H2 0.020
SPY plan-1 H3 0.020
SPY plan-1 S 0.020
SPY plan-1 H5 0.020
SPY plan-1 H6 0.020
# ------------------------------------------------------
|
