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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
OLU OLU '2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-' non-polymer 22 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OLU
#
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
OLU "O6'" O O 0.000 0.000 0.000 0.000
OLU "C4'" C C 0.000 -1.081 0.556 0.002
OLU "C5'" C CH2 0.000 -1.218 2.073 0.001
OLU "H5'1" H H 0.000 -0.812 2.559 -0.888
OLU "H5'2" H H 0.000 -0.818 2.559 0.894
OLU "S1'" S S2 0.000 -3.051 2.211 -0.005
OLU "C2'" C C 0.000 -3.406 0.459 0.003
OLU "N3'" N N 0.000 -2.207 -0.106 0.003
OLU C2 C CR5 0.000 -4.724 -0.203 0.003
OLU N3 N NRD5 0.000 -5.921 0.343 0.004
OLU C4 C CR56 0.000 -7.045 -0.379 0.004
OLU C5 C CR56 0.000 -6.872 -1.789 0.004
OLU S1 S S2 0.000 -5.102 -1.949 0.005
OLU C9 C CR16 0.000 -8.386 0.087 0.003
OLU H9 H H 0.000 -8.582 1.152 0.003
OLU C8 C CR16 0.000 -9.426 -0.786 0.002
OLU H8 H H 0.000 -10.438 -0.400 0.001
OLU C7 C CR6 0.000 -9.225 -2.166 0.003
OLU O7 O OH1 0.000 -10.286 -3.013 0.003
OLU HO7 H H 0.000 -10.537 -3.215 -0.909
OLU C6 C CR16 0.000 -7.931 -2.664 0.009
OLU H6 H H 0.000 -7.756 -3.732 0.018
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
OLU "O6'" n/a "C4'" START
OLU "C4'" "O6'" "C5'" .
OLU "C5'" "C4'" "S1'" .
OLU "H5'1" "C5'" . .
OLU "H5'2" "C5'" . .
OLU "S1'" "C5'" "C2'" .
OLU "C2'" "S1'" C2 .
OLU "N3'" "C2'" . .
OLU C2 "C2'" N3 .
OLU N3 C2 C4 .
OLU C4 N3 C9 .
OLU C5 C4 S1 .
OLU S1 C5 . .
OLU C9 C4 C8 .
OLU H9 C9 . .
OLU C8 C9 C7 .
OLU H8 C8 . .
OLU C7 C8 C6 .
OLU O7 C7 HO7 .
OLU HO7 O7 . .
OLU C6 C7 H6 .
OLU H6 C6 . END
OLU "C4'" "N3'" . ADD
OLU C2 S1 . ADD
OLU C5 C6 . 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
OLU "C4'" "O6'" double 1.220 0.020
OLU "C4'" "N3'" single 1.330 0.020
OLU "C5'" "C4'" single 1.510 0.020
OLU "N3'" "C2'" double 1.260 0.020
OLU "C2'" "S1'" single 1.665 0.020
OLU C2 "C2'" single 1.490 0.020
OLU "S1'" "C5'" single 1.762 0.020
OLU "H5'1" "C5'" single 1.092 0.020
OLU "H5'2" "C5'" single 1.092 0.020
OLU C2 S1 single 1.745 0.020
OLU N3 C2 double 1.350 0.020
OLU S1 C5 single 1.695 0.020
OLU C5 C6 single 1.390 0.020
OLU C5 C4 double 1.490 0.020
OLU C6 C7 double 1.390 0.020
OLU H6 C6 single 1.083 0.020
OLU C4 N3 single 1.350 0.020
OLU C9 C4 single 1.390 0.020
OLU C8 C9 double 1.390 0.020
OLU H9 C9 single 1.083 0.020
OLU C7 C8 single 1.390 0.020
OLU H8 C8 single 1.083 0.020
OLU O7 C7 single 1.362 0.020
OLU HO7 O7 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
OLU "O6'" "C4'" "C5'" 120.500 3.000
OLU "O6'" "C4'" "N3'" 123.000 3.000
OLU "C5'" "C4'" "N3'" 116.500 3.000
OLU "C4'" "C5'" "H5'1" 109.470 3.000
OLU "C4'" "C5'" "H5'2" 109.470 3.000
OLU "C4'" "C5'" "S1'" 109.500 3.000
OLU "H5'1" "C5'" "H5'2" 107.900 3.000
OLU "H5'1" "C5'" "S1'" 109.500 3.000
OLU "H5'2" "C5'" "S1'" 109.500 3.000
OLU "C5'" "S1'" "C2'" 97.189 3.000
OLU "S1'" "C2'" "N3'" 120.000 3.000
OLU "S1'" "C2'" C2 120.000 3.000
OLU "N3'" "C2'" C2 120.000 3.000
OLU "C2'" "N3'" "C4'" 120.000 3.000
OLU "C2'" C2 N3 126.000 3.000
OLU "C2'" C2 S1 108.000 3.000
OLU N3 C2 S1 108.000 3.000
OLU C2 N3 C4 108.000 3.000
OLU N3 C4 C5 108.000 3.000
OLU N3 C4 C9 132.000 3.000
OLU C5 C4 C9 120.000 3.000
OLU C4 C5 S1 120.000 3.000
OLU C4 C5 C6 120.000 3.000
OLU S1 C5 C6 120.000 3.000
OLU C5 S1 C2 97.062 3.000
OLU C4 C9 H9 120.000 3.000
OLU C4 C9 C8 120.000 3.000
OLU H9 C9 C8 120.000 3.000
OLU C9 C8 H8 120.000 3.000
OLU C9 C8 C7 120.000 3.000
OLU H8 C8 C7 120.000 3.000
OLU C8 C7 O7 120.000 3.000
OLU C8 C7 C6 120.000 3.000
OLU O7 C7 C6 120.000 3.000
OLU C7 O7 HO7 109.470 3.000
OLU C7 C6 H6 120.000 3.000
OLU C7 C6 C5 120.000 3.000
OLU H6 C6 C5 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
OLU CONST_1 "O6'" "C4'" "N3'" "C2'" 180.000 0.000 0
OLU var_1 "O6'" "C4'" "C5'" "S1'" 180.000 20.000 3
OLU var_2 "C4'" "C5'" "S1'" "C2'" 0.000 20.000 1
OLU var_3 "C5'" "S1'" "C2'" C2 180.000 20.000 1
OLU CONST_2 "S1'" "C2'" "N3'" "C4'" 0.000 0.000 0
OLU var_4 "S1'" "C2'" C2 N3 -0.396 20.000 1
OLU CONST_3 "C2'" C2 S1 C5 180.000 0.000 0
OLU CONST_4 "C2'" C2 N3 C4 180.000 0.000 0
OLU CONST_5 C2 N3 C4 C9 180.000 0.000 0
OLU CONST_6 N3 C4 C5 S1 0.000 0.000 0
OLU CONST_7 C4 C5 C6 C7 0.000 0.000 0
OLU CONST_8 C4 C5 S1 C2 0.000 0.000 0
OLU CONST_9 N3 C4 C9 C8 180.000 0.000 0
OLU CONST_10 C4 C9 C8 C7 0.000 0.000 0
OLU CONST_11 C9 C8 C7 C6 0.000 0.000 0
OLU var_5 C8 C7 O7 HO7 90.033 20.000 1
OLU CONST_12 C8 C7 C6 C5 0.000 0.000 0
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
OLU plan-1 "C4'" 0.020
OLU plan-1 "O6'" 0.020
OLU plan-1 "N3'" 0.020
OLU plan-1 "C5'" 0.020
OLU plan-2 "N3'" 0.020
OLU plan-2 "C4'" 0.020
OLU plan-2 "C2'" 0.020
OLU plan-3 "C2'" 0.020
OLU plan-3 "N3'" 0.020
OLU plan-3 "S1'" 0.020
OLU plan-3 C2 0.020
OLU plan-4 C2 0.020
OLU plan-4 "C2'" 0.020
OLU plan-4 S1 0.020
OLU plan-4 N3 0.020
OLU plan-4 C4 0.020
OLU plan-4 C5 0.020
OLU plan-4 C6 0.020
OLU plan-4 C9 0.020
OLU plan-4 C8 0.020
OLU plan-4 C7 0.020
OLU plan-4 H6 0.020
OLU plan-4 H9 0.020
OLU plan-4 H8 0.020
OLU plan-4 O7 0.020
# ------------------------------------------------------
|
