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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
TIA TIA '2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZO' furanose 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TIA
#
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
TIA O6 O O 0.000 0.000 0.000 0.000
TIA C6 C C 0.000 -1.100 -0.403 0.322
TIA N6 N NH2 0.000 -1.241 -1.174 1.418
TIA HN62 H H 0.000 -2.156 -1.513 1.690
TIA HN61 H H 0.000 -0.433 -1.420 1.977
TIA C4 C CR5 0.000 -2.280 -0.051 -0.485
TIA C5 C CR15 0.000 -2.167 0.731 -1.607
TIA H5 H H 0.000 -1.282 1.177 -2.044
TIA S1 S S2 0.000 -3.816 0.816 -2.139
TIA N3 N NRD5 0.000 -3.500 -0.476 -0.152
TIA C2 C CR5 0.000 -4.529 -0.152 -0.891
TIA "C1'" C CH1 0.000 -5.976 -0.525 -0.701
TIA "H1'" H H 0.000 -6.085 -1.159 0.190
TIA "O4'" O O2 0.000 -6.457 -1.225 -1.860
TIA "C4'" C CH1 0.000 -7.844 -0.859 -2.028
TIA "H4'" H H 0.000 -8.478 -1.418 -1.326
TIA "C5'" C CH3 0.000 -8.295 -1.102 -3.470
TIA "H5'3" H H 0.000 -9.295 -0.772 -3.589
TIA "H5'2" H H 0.000 -7.666 -0.566 -4.133
TIA "H5'1" H H 0.000 -8.238 -2.137 -3.690
TIA "C3'" C CH1 0.000 -7.866 0.653 -1.696
TIA "H3'" H H 0.000 -7.541 1.247 -2.562
TIA "O3'" O OH1 0.000 -9.160 1.067 -1.254
TIA "HO3'" H H 0.000 -9.787 1.000 -1.987
TIA "C2'" C CH1 0.000 -6.831 0.747 -0.547
TIA "H2'" H H 0.000 -6.209 1.645 -0.661
TIA "O2'" O OH1 0.000 -7.494 0.753 0.719
TIA "HO2'" H H 0.000 -6.835 0.753 1.427
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
TIA O6 n/a C6 START
TIA C6 O6 C4 .
TIA N6 C6 HN61 .
TIA HN62 N6 . .
TIA HN61 N6 . .
TIA C4 C6 N3 .
TIA C5 C4 S1 .
TIA H5 C5 . .
TIA S1 C5 . .
TIA N3 C4 C2 .
TIA C2 N3 "C1'" .
TIA "C1'" C2 "O4'" .
TIA "H1'" "C1'" . .
TIA "O4'" "C1'" "C4'" .
TIA "C4'" "O4'" "C3'" .
TIA "H4'" "C4'" . .
TIA "C5'" "C4'" "H5'1" .
TIA "H5'3" "C5'" . .
TIA "H5'2" "C5'" . .
TIA "H5'1" "C5'" . .
TIA "C3'" "C4'" "C2'" .
TIA "H3'" "C3'" . .
TIA "O3'" "C3'" "HO3'" .
TIA "HO3'" "O3'" . .
TIA "C2'" "C3'" "O2'" .
TIA "H2'" "C2'" . .
TIA "O2'" "C2'" "HO2'" .
TIA "HO2'" "O2'" . END
TIA S1 C2 . ADD
TIA "C1'" "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
TIA S1 C2 single 1.745 0.020
TIA S1 C5 single 1.745 0.020
TIA C2 N3 double 1.350 0.020
TIA "C1'" C2 single 1.480 0.020
TIA N3 C4 single 1.350 0.020
TIA C5 C4 double 1.387 0.020
TIA C4 C6 single 1.490 0.020
TIA H5 C5 single 1.083 0.020
TIA C6 O6 double 1.220 0.020
TIA N6 C6 single 1.332 0.020
TIA HN61 N6 single 1.010 0.020
TIA HN62 N6 single 1.010 0.020
TIA "C1'" "C2'" single 1.524 0.020
TIA "O4'" "C1'" single 1.426 0.020
TIA "H1'" "C1'" single 1.099 0.020
TIA "O2'" "C2'" single 1.432 0.020
TIA "C2'" "C3'" single 1.524 0.020
TIA "H2'" "C2'" single 1.099 0.020
TIA "HO2'" "O2'" single 0.967 0.020
TIA "O3'" "C3'" single 1.432 0.020
TIA "C3'" "C4'" single 1.524 0.020
TIA "H3'" "C3'" single 1.099 0.020
TIA "HO3'" "O3'" single 0.967 0.020
TIA "C4'" "O4'" single 1.426 0.020
TIA "C5'" "C4'" single 1.524 0.020
TIA "H4'" "C4'" single 1.099 0.020
TIA "H5'1" "C5'" single 1.059 0.020
TIA "H5'2" "C5'" single 1.059 0.020
TIA "H5'3" "C5'" single 1.059 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
TIA O6 C6 N6 123.000 3.000
TIA O6 C6 C4 120.500 3.000
TIA N6 C6 C4 120.000 3.000
TIA C6 N6 HN62 120.000 3.000
TIA C6 N6 HN61 120.000 3.000
TIA HN62 N6 HN61 120.000 3.000
TIA C6 C4 C5 126.000 3.000
TIA C6 C4 N3 126.000 3.000
TIA C5 C4 N3 108.000 3.000
TIA C4 C5 H5 126.000 3.000
TIA C4 C5 S1 108.000 3.000
TIA H5 C5 S1 108.000 3.000
TIA C5 S1 C2 98.221 3.000
TIA C4 N3 C2 108.000 3.000
TIA N3 C2 "C1'" 126.000 3.000
TIA N3 C2 S1 108.000 3.000
TIA "C1'" C2 S1 108.000 3.000
TIA C2 "C1'" "H1'" 109.470 3.000
TIA C2 "C1'" "O4'" 109.500 3.000
TIA C2 "C1'" "C2'" 109.470 3.000
TIA "H1'" "C1'" "O4'" 109.470 3.000
TIA "H1'" "C1'" "C2'" 108.340 3.000
TIA "O4'" "C1'" "C2'" 109.470 3.000
TIA "C1'" "O4'" "C4'" 111.800 3.000
TIA "O4'" "C4'" "H4'" 109.470 3.000
TIA "O4'" "C4'" "C5'" 109.470 3.000
TIA "O4'" "C4'" "C3'" 109.470 3.000
TIA "H4'" "C4'" "C5'" 108.340 3.000
TIA "H4'" "C4'" "C3'" 108.340 3.000
TIA "C5'" "C4'" "C3'" 111.000 3.000
TIA "C4'" "C5'" "H5'3" 109.470 3.000
TIA "C4'" "C5'" "H5'2" 109.470 3.000
TIA "C4'" "C5'" "H5'1" 109.470 3.000
TIA "H5'3" "C5'" "H5'2" 109.470 3.000
TIA "H5'3" "C5'" "H5'1" 109.470 3.000
TIA "H5'2" "C5'" "H5'1" 109.470 3.000
TIA "C4'" "C3'" "H3'" 108.340 3.000
TIA "C4'" "C3'" "O3'" 109.470 3.000
TIA "C4'" "C3'" "C2'" 111.000 3.000
TIA "H3'" "C3'" "O3'" 109.470 3.000
TIA "H3'" "C3'" "C2'" 108.340 3.000
TIA "O3'" "C3'" "C2'" 109.470 3.000
TIA "C3'" "O3'" "HO3'" 109.470 3.000
TIA "C3'" "C2'" "H2'" 108.340 3.000
TIA "C3'" "C2'" "O2'" 109.470 3.000
TIA "C3'" "C2'" "C1'" 111.000 3.000
TIA "H2'" "C2'" "O2'" 109.470 3.000
TIA "H2'" "C2'" "C1'" 108.340 3.000
TIA "O2'" "C2'" "C1'" 109.470 3.000
TIA "C2'" "O2'" "HO2'" 109.470 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
TIA CONST_1 O6 C6 N6 HN61 0.000 0.000 0
TIA var_1 O6 C6 C4 N3 -179.734 20.000 1
TIA CONST_2 C6 C4 C5 S1 180.000 0.000 0
TIA CONST_3 C4 C5 S1 C2 0.000 0.000 0
TIA CONST_4 C5 S1 C2 N3 0.000 0.000 0
TIA CONST_5 C6 C4 N3 C2 180.000 0.000 0
TIA CONST_6 C4 N3 C2 "C1'" 180.000 0.000 0
TIA var_2 N3 C2 "C1'" "O4'" -121.693 20.000 1
TIA var_3 C2 "C1'" "C2'" "C3'" 120.000 20.000 3
TIA var_4 C2 "C1'" "O4'" "C4'" -150.000 20.000 1
TIA var_5 "C1'" "O4'" "C4'" "C3'" 30.000 20.000 1
TIA var_6 "O4'" "C4'" "C5'" "H5'1" 63.539 20.000 3
TIA var_7 "O4'" "C4'" "C3'" "C2'" -30.000 20.000 3
TIA var_8 "C4'" "C3'" "O3'" "HO3'" -67.202 20.000 1
TIA var_9 "C4'" "C3'" "C2'" "O2'" -90.000 20.000 3
TIA var_10 "C3'" "C2'" "O2'" "HO2'" 176.298 20.000 1
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
TIA chir_01 "C1'" C2 "C2'" "O4'" negativ
TIA chir_02 "C2'" "C1'" "O2'" "C3'" positiv
TIA chir_03 "C3'" "C2'" "O3'" "C4'" positiv
TIA chir_04 "C4'" "C3'" "O4'" "C5'" positiv
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
TIA plan-1 C2 0.020
TIA plan-1 S1 0.020
TIA plan-1 N3 0.020
TIA plan-1 "C1'" 0.020
TIA plan-1 C4 0.020
TIA plan-1 C5 0.020
TIA plan-1 C6 0.020
TIA plan-1 H5 0.020
TIA plan-2 C6 0.020
TIA plan-2 C4 0.020
TIA plan-2 O6 0.020
TIA plan-2 N6 0.020
TIA plan-2 HN62 0.020
TIA plan-2 HN61 0.020
TIA plan-3 N6 0.020
TIA plan-3 C6 0.020
TIA plan-3 HN61 0.020
TIA plan-3 HN62 0.020
# ------------------------------------------------------
|
