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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
TMR TMR '2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBO' pyranose 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TMR
#
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
TMR C1 C CH1 0.000 0.000 0.000 0.000
TMR H1 H H 0.000 0.036 -1.085 0.172
TMR O1 O OH1 0.000 1.220 0.424 -0.611
TMR HO1 H H 0.000 1.333 -0.035 -1.454
TMR O5 O O2 0.000 -1.094 0.307 -0.861
TMR C5 C CH1 0.000 -2.263 -0.287 -0.302
TMR H5 H H 0.000 -2.075 -1.353 -0.110
TMR C6 C CH3 0.000 -3.424 -0.146 -1.290
TMR H63 H H 0.000 -4.294 -0.592 -0.880
TMR H62 H H 0.000 -3.608 0.880 -1.476
TMR H61 H H 0.000 -3.176 -0.630 -2.199
TMR C4 C CH1 0.000 -2.623 0.410 1.011
TMR H4 H H 0.000 -2.791 1.480 0.825
TMR S4 S S2 0.000 -4.130 -0.329 1.698
TMR C7 C CH3 0.000 -4.308 0.661 3.206
TMR H73 H H 0.000 -3.452 0.541 3.824
TMR H72 H H 0.000 -4.411 1.689 2.957
TMR H71 H H 0.000 -5.168 0.350 3.746
TMR C3 C CH1 0.000 -1.468 0.237 2.002
TMR H3 H H 0.000 -1.665 0.832 2.905
TMR C2 C CH2 0.000 -0.175 0.721 1.338
TMR H22 H H 0.000 0.675 0.500 1.986
TMR H21 H H 0.000 -0.231 1.798 1.168
TMR O3 O OH1 0.000 -1.341 -1.141 2.355
TMR HO3 H H 0.000 -0.597 -1.204 2.969
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
TMR C1 n/a O5 START
TMR H1 C1 . .
TMR O1 C1 HO1 .
TMR HO1 O1 . .
TMR O5 C1 . END
TMR C5 O5 C4 .
TMR H5 C5 . .
TMR C6 C5 H61 .
TMR H63 C6 . .
TMR H62 C6 . .
TMR H61 C6 . .
TMR C4 C5 C3 .
TMR H4 C4 . .
TMR S4 C4 C7 .
TMR C7 S4 H71 .
TMR H73 C7 . .
TMR H72 C7 . .
TMR H71 C7 . .
TMR C3 C4 O3 .
TMR H3 C3 . .
TMR C2 C3 H21 .
TMR H22 C2 . .
TMR H21 C2 . .
TMR O3 C3 . .
TMR HO3 O3 . .
TMR 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
TMR C1 C2 single 1.524 0.020
TMR O1 C1 single 1.432 0.020
TMR O5 C1 single 1.426 0.020
TMR H1 C1 single 1.099 0.020
TMR C2 C3 single 1.524 0.020
TMR H21 C2 single 1.092 0.020
TMR H22 C2 single 1.092 0.020
TMR C3 C4 single 1.524 0.020
TMR O3 C3 single 1.432 0.020
TMR H3 C3 single 1.099 0.020
TMR C4 C5 single 1.524 0.020
TMR S4 C4 single 1.765 0.020
TMR H4 C4 single 1.099 0.020
TMR C6 C5 single 1.524 0.020
TMR C5 O5 single 1.426 0.020
TMR H5 C5 single 1.099 0.020
TMR H61 C6 single 1.059 0.020
TMR H62 C6 single 1.059 0.020
TMR H63 C6 single 1.059 0.020
TMR C7 S4 single 1.762 0.020
TMR H71 C7 single 1.059 0.020
TMR H72 C7 single 1.059 0.020
TMR H73 C7 single 1.059 0.020
TMR HO1 O1 single 0.967 0.020
TMR HO3 O3 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
TMR H1 C1 O1 109.470 3.000
TMR H1 C1 O5 109.470 3.000
TMR O1 C1 O5 109.470 3.000
TMR H1 C1 C2 108.340 3.000
TMR O1 C1 C2 109.470 3.000
TMR O5 C1 C2 109.470 3.000
TMR C1 O1 HO1 109.470 3.000
TMR C1 O5 C5 111.800 3.000
TMR O5 C5 H5 109.470 3.000
TMR O5 C5 C6 109.470 3.000
TMR O5 C5 C4 109.470 3.000
TMR H5 C5 C6 108.340 3.000
TMR H5 C5 C4 108.340 3.000
TMR C6 C5 C4 111.000 3.000
TMR C5 C6 H63 109.470 3.000
TMR C5 C6 H62 109.470 3.000
TMR C5 C6 H61 109.470 3.000
TMR H63 C6 H62 109.470 3.000
TMR H63 C6 H61 109.470 3.000
TMR H62 C6 H61 109.470 3.000
TMR C5 C4 H4 108.340 3.000
TMR C5 C4 S4 109.500 3.000
TMR C5 C4 C3 111.000 3.000
TMR H4 C4 S4 109.500 3.000
TMR H4 C4 C3 108.340 3.000
TMR S4 C4 C3 109.500 3.000
TMR C4 S4 C7 100.045 3.000
TMR S4 C7 H73 109.500 3.000
TMR S4 C7 H72 109.500 3.000
TMR S4 C7 H71 109.500 3.000
TMR H73 C7 H72 109.470 3.000
TMR H73 C7 H71 109.470 3.000
TMR H72 C7 H71 109.470 3.000
TMR C4 C3 H3 108.340 3.000
TMR C4 C3 C2 111.000 3.000
TMR C4 C3 O3 109.470 3.000
TMR H3 C3 C2 108.340 3.000
TMR H3 C3 O3 109.470 3.000
TMR C2 C3 O3 109.470 3.000
TMR C3 C2 H22 109.470 3.000
TMR C3 C2 H21 109.470 3.000
TMR C3 C2 C1 111.000 3.000
TMR H22 C2 H21 107.900 3.000
TMR H22 C2 C1 109.470 3.000
TMR H21 C2 C1 109.470 3.000
TMR C3 O3 HO3 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
TMR var_1 O5 C1 O1 HO1 -59.962 20.000 1
TMR var_2 C1 O5 C5 C4 60.000 20.000 1
TMR var_3 O5 C5 C6 H61 59.694 20.000 3
TMR var_4 O5 C5 C4 C3 -60.000 20.000 3
TMR var_5 C5 C4 S4 C7 179.841 20.000 1
TMR var_6 C4 S4 C7 H71 -179.970 20.000 1
TMR var_7 C5 C4 C3 O3 -60.000 20.000 3
TMR var_8 C4 C3 C2 C1 -60.000 20.000 3
TMR var_9 C3 C2 C1 O5 60.000 20.000 3
TMR var_1 C5 O5 C1 C2 0.000 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
TMR chir_01 C1 C2 O1 O5 positiv
TMR chir_02 C3 C2 C4 O3 negativ
TMR chir_03 C4 C3 C5 S4 negativ
TMR chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
