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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
TCB TCB 'THIOCELLOBIOSE ' saccharide 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TCB
#
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
TCB "O6'" O OH1 0.000 0.000 0.000 0.000
TCB "HO6'" H H 0.000 0.396 -0.298 0.830
TCB "C6'" C CH2 0.000 -1.411 -0.222 0.039
TCB "H6'1" H H 0.000 -1.844 0.337 0.871
TCB "H6'2" H H 0.000 -1.608 -1.287 0.176
TCB "C5'" C CH1 0.000 -2.037 0.249 -1.275
TCB "H5'" H H 0.000 -1.841 1.322 -1.409
TCB "O5'" O O2 0.000 -1.464 -0.476 -2.360
TCB "C1'" C CH1 0.000 -1.937 0.113 -3.570
TCB "H1'" H H 0.000 -1.747 1.195 -3.549
TCB "O1'" O OH1 0.000 -1.250 -0.468 -4.681
TCB "HO1'" H H 0.000 -0.301 -0.307 -4.592
TCB "C4'" C CH1 0.000 -3.549 0.011 -1.232
TCB "H4'" H H 0.000 -3.748 -1.064 -1.120
TCB "C3'" C CH1 0.000 -4.173 0.514 -2.537
TCB "H3'" H H 0.000 -4.068 1.607 -2.598
TCB "O3'" O OH1 0.000 -5.557 0.164 -2.581
TCB "HO3'" H H 0.000 -5.965 0.559 -3.363
TCB "C2'" C CH1 0.000 -3.439 -0.138 -3.715
TCB "H2'" H H 0.000 -3.632 -1.220 -3.714
TCB "O2'" O OH1 0.000 -3.903 0.428 -4.943
TCB "HO2'" H H 0.000 -3.435 0.019 -5.683
TCB "S4'" S S2 0.000 -4.266 0.909 0.170
TCB C1 C CH1 0.000 -5.818 -0.007 0.372
TCB H1 H H 0.000 -5.631 -1.080 0.222
TCB O5 O O2 0.000 -6.765 0.448 -0.591
TCB C5 C CH1 0.000 -7.900 -0.411 -0.520
TCB H5 H H 0.000 -7.573 -1.457 -0.608
TCB C6 C CH2 0.000 -8.862 -0.082 -1.663
TCB H61 H H 0.000 -9.104 0.983 -1.639
TCB H62 H H 0.000 -9.778 -0.664 -1.547
TCB O6 O OH1 0.000 -8.246 -0.404 -2.911
TCB HO6 H H 0.000 -8.854 -0.195 -3.633
TCB C4 C CH1 0.000 -8.616 -0.214 0.819
TCB H4 H H 0.000 -8.922 0.837 0.921
TCB O4 O OH1 0.000 -9.768 -1.057 0.875
TCB HO4 H H 0.000 -10.214 -0.936 1.724
TCB C3 C CH1 0.000 -7.656 -0.581 1.956
TCB H3 H H 0.000 -7.430 -1.656 1.916
TCB O3 O OH1 0.000 -8.254 -0.262 3.214
TCB HO3 H H 0.000 -7.641 -0.484 3.927
TCB C2 C CH1 0.000 -6.363 0.222 1.783
TCB H2 H H 0.000 -6.573 1.292 1.927
TCB O2 O OH1 0.000 -5.397 -0.209 2.744
TCB HO2 H H 0.000 -4.580 0.295 2.628
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
TCB "O6'" n/a "C6'" START
TCB "HO6'" "O6'" . .
TCB "C6'" "O6'" "C5'" .
TCB "H6'1" "C6'" . .
TCB "H6'2" "C6'" . .
TCB "C5'" "C6'" "C4'" .
TCB "H5'" "C5'" . .
TCB "O5'" "C5'" "C1'" .
TCB "C1'" "O5'" "O1'" .
TCB "H1'" "C1'" . .
TCB "O1'" "C1'" "HO1'" .
TCB "HO1'" "O1'" . .
TCB "C4'" "C5'" "S4'" .
TCB "H4'" "C4'" . .
TCB "C3'" "C4'" "C2'" .
TCB "H3'" "C3'" . .
TCB "O3'" "C3'" "HO3'" .
TCB "HO3'" "O3'" . .
TCB "C2'" "C3'" "O2'" .
TCB "H2'" "C2'" . .
TCB "O2'" "C2'" "HO2'" .
TCB "HO2'" "O2'" . .
TCB "S4'" "C4'" C1 .
TCB C1 "S4'" O5 .
TCB H1 C1 . .
TCB O5 C1 C5 .
TCB C5 O5 C4 .
TCB H5 C5 . .
TCB C6 C5 O6 .
TCB H61 C6 . .
TCB H62 C6 . .
TCB O6 C6 HO6 .
TCB HO6 O6 . .
TCB C4 C5 C3 .
TCB H4 C4 . .
TCB O4 C4 HO4 .
TCB HO4 O4 . .
TCB C3 C4 C2 .
TCB H3 C3 . .
TCB O3 C3 HO3 .
TCB HO3 O3 . .
TCB C2 C3 O2 .
TCB H2 C2 . .
TCB O2 C2 HO2 .
TCB HO2 O2 . END
TCB C1 C2 . ADD
TCB "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
TCB C1 C2 single 1.524 0.020
TCB O5 C1 single 1.426 0.020
TCB C1 "S4'" single 1.765 0.020
TCB H1 C1 single 1.099 0.020
TCB C2 C3 single 1.524 0.020
TCB O2 C2 single 1.432 0.020
TCB H2 C2 single 1.099 0.020
TCB C3 C4 single 1.524 0.020
TCB O3 C3 single 1.432 0.020
TCB H3 C3 single 1.099 0.020
TCB C4 C5 single 1.524 0.020
TCB O4 C4 single 1.432 0.020
TCB H4 C4 single 1.099 0.020
TCB C6 C5 single 1.524 0.020
TCB C5 O5 single 1.426 0.020
TCB H5 C5 single 1.099 0.020
TCB O6 C6 single 1.432 0.020
TCB H61 C6 single 1.092 0.020
TCB H62 C6 single 1.092 0.020
TCB HO2 O2 single 0.967 0.020
TCB HO3 O3 single 0.967 0.020
TCB HO4 O4 single 0.967 0.020
TCB HO6 O6 single 0.967 0.020
TCB "C1'" "C2'" single 1.524 0.020
TCB "O1'" "C1'" single 1.432 0.020
TCB "C1'" "O5'" single 1.426 0.020
TCB "H1'" "C1'" single 1.099 0.020
TCB "C2'" "C3'" single 1.524 0.020
TCB "O2'" "C2'" single 1.432 0.020
TCB "H2'" "C2'" single 1.099 0.020
TCB "C3'" "C4'" single 1.524 0.020
TCB "O3'" "C3'" single 1.432 0.020
TCB "H3'" "C3'" single 1.099 0.020
TCB "C4'" "C5'" single 1.524 0.020
TCB "S4'" "C4'" single 1.765 0.020
TCB "H4'" "C4'" single 1.099 0.020
TCB "C5'" "C6'" single 1.524 0.020
TCB "O5'" "C5'" single 1.426 0.020
TCB "H5'" "C5'" single 1.099 0.020
TCB "C6'" "O6'" single 1.432 0.020
TCB "H6'1" "C6'" single 1.092 0.020
TCB "H6'2" "C6'" single 1.092 0.020
TCB "HO1'" "O1'" single 0.967 0.020
TCB "HO2'" "O2'" single 0.967 0.020
TCB "HO3'" "O3'" single 0.967 0.020
TCB "HO6'" "O6'" 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
TCB "HO6'" "O6'" "C6'" 109.470 3.000
TCB "O6'" "C6'" "H6'1" 109.470 3.000
TCB "O6'" "C6'" "H6'2" 109.470 3.000
TCB "O6'" "C6'" "C5'" 109.470 3.000
TCB "H6'1" "C6'" "H6'2" 107.900 3.000
TCB "H6'1" "C6'" "C5'" 109.470 3.000
TCB "H6'2" "C6'" "C5'" 109.470 3.000
TCB "C6'" "C5'" "H5'" 108.340 3.000
TCB "C6'" "C5'" "O5'" 109.470 3.000
TCB "C6'" "C5'" "C4'" 111.000 3.000
TCB "H5'" "C5'" "O5'" 109.470 3.000
TCB "H5'" "C5'" "C4'" 108.340 3.000
TCB "O5'" "C5'" "C4'" 109.470 3.000
TCB "C5'" "O5'" "C1'" 111.800 3.000
TCB "O5'" "C1'" "H1'" 109.470 3.000
TCB "O5'" "C1'" "O1'" 109.470 3.000
TCB "O5'" "C1'" "C2'" 109.470 3.000
TCB "H1'" "C1'" "O1'" 109.470 3.000
TCB "H1'" "C1'" "C2'" 108.340 3.000
TCB "O1'" "C1'" "C2'" 109.470 3.000
TCB "C1'" "O1'" "HO1'" 109.470 3.000
TCB "C5'" "C4'" "H4'" 108.340 3.000
TCB "C5'" "C4'" "C3'" 111.000 3.000
TCB "C5'" "C4'" "S4'" 109.500 3.000
TCB "H4'" "C4'" "C3'" 108.340 3.000
TCB "H4'" "C4'" "S4'" 109.500 3.000
TCB "C3'" "C4'" "S4'" 109.500 3.000
TCB "C4'" "C3'" "H3'" 108.340 3.000
TCB "C4'" "C3'" "O3'" 109.470 3.000
TCB "C4'" "C3'" "C2'" 111.000 3.000
TCB "H3'" "C3'" "O3'" 109.470 3.000
TCB "H3'" "C3'" "C2'" 108.340 3.000
TCB "O3'" "C3'" "C2'" 109.470 3.000
TCB "C3'" "O3'" "HO3'" 109.470 3.000
TCB "C3'" "C2'" "H2'" 108.340 3.000
TCB "C3'" "C2'" "O2'" 109.470 3.000
TCB "C3'" "C2'" "C1'" 111.000 3.000
TCB "H2'" "C2'" "O2'" 109.470 3.000
TCB "H2'" "C2'" "C1'" 108.340 3.000
TCB "O2'" "C2'" "C1'" 109.470 3.000
TCB "C2'" "O2'" "HO2'" 109.470 3.000
TCB "C4'" "S4'" C1 100.033 3.000
TCB "S4'" C1 H1 109.500 3.000
TCB "S4'" C1 O5 109.500 3.000
TCB "S4'" C1 C2 109.500 3.000
TCB H1 C1 O5 109.470 3.000
TCB H1 C1 C2 108.340 3.000
TCB O5 C1 C2 109.470 3.000
TCB C1 O5 C5 111.800 3.000
TCB O5 C5 H5 109.470 3.000
TCB O5 C5 C6 109.470 3.000
TCB O5 C5 C4 109.470 3.000
TCB H5 C5 C6 108.340 3.000
TCB H5 C5 C4 108.340 3.000
TCB C6 C5 C4 111.000 3.000
TCB C5 C6 H61 109.470 3.000
TCB C5 C6 H62 109.470 3.000
TCB C5 C6 O6 109.470 3.000
TCB H61 C6 H62 107.900 3.000
TCB H61 C6 O6 109.470 3.000
TCB H62 C6 O6 109.470 3.000
TCB C6 O6 HO6 109.470 3.000
TCB C5 C4 H4 108.340 3.000
TCB C5 C4 O4 109.470 3.000
TCB C5 C4 C3 111.000 3.000
TCB H4 C4 O4 109.470 3.000
TCB H4 C4 C3 108.340 3.000
TCB O4 C4 C3 109.470 3.000
TCB C4 O4 HO4 109.470 3.000
TCB C4 C3 H3 108.340 3.000
TCB C4 C3 O3 109.470 3.000
TCB C4 C3 C2 111.000 3.000
TCB H3 C3 O3 109.470 3.000
TCB H3 C3 C2 108.340 3.000
TCB O3 C3 C2 109.470 3.000
TCB C3 O3 HO3 109.470 3.000
TCB C3 C2 H2 108.340 3.000
TCB C3 C2 O2 109.470 3.000
TCB C3 C2 C1 111.000 3.000
TCB H2 C2 O2 109.470 3.000
TCB H2 C2 C1 108.340 3.000
TCB O2 C2 C1 109.470 3.000
TCB 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
TCB var_1 "HO6'" "O6'" "C6'" "C5'" -179.974 20.000 1
TCB var_2 "O6'" "C6'" "C5'" "C4'" -179.976 20.000 3
TCB var_3 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
TCB var_4 "C5'" "O5'" "C1'" "O1'" 180.000 20.000 1
TCB var_5 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
TCB var_6 "O5'" "C1'" "O1'" "HO1'" -60.013 20.000 1
TCB var_7 "C6'" "C5'" "C4'" "S4'" 60.000 20.000 3
TCB var_8 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
TCB var_9 "C4'" "C3'" "O3'" "HO3'" 174.429 20.000 1
TCB var_10 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
TCB var_11 "C3'" "C2'" "O2'" "HO2'" 179.691 20.000 1
TCB var_12 "C5'" "C4'" "S4'" C1 -159.381 20.000 1
TCB var_13 "C4'" "S4'" C1 O5 -80.150 20.000 1
TCB var_14 "S4'" C1 C2 C3 180.000 20.000 3
TCB var_15 "S4'" C1 O5 C5 180.000 20.000 1
TCB var_16 C1 O5 C5 C4 60.000 20.000 1
TCB var_17 O5 C5 C6 O6 65.970 20.000 3
TCB var_18 C5 C6 O6 HO6 -179.984 20.000 1
TCB var_19 O5 C5 C4 C3 -60.000 20.000 3
TCB var_20 C5 C4 O4 HO4 179.527 20.000 1
TCB var_21 C5 C4 C3 C2 60.000 20.000 3
TCB var_22 C4 C3 O3 HO3 -179.227 20.000 1
TCB var_23 C4 C3 C2 O2 180.000 20.000 3
TCB var_24 C3 C2 O2 HO2 179.544 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
TCB chir_01 C1 C2 O5 "S4'" negativ
TCB chir_02 C2 C1 C3 O2 negativ
TCB chir_03 C3 C2 C4 O3 positiv
TCB chir_04 C4 C3 C5 O4 negativ
TCB chir_05 C5 C4 C6 O5 negativ
TCB chir_06 "C1'" "C2'" "O1'" "O5'" positiv
TCB chir_07 "C2'" "C1'" "C3'" "O2'" negativ
TCB chir_08 "C3'" "C2'" "C4'" "O3'" positiv
TCB chir_09 "C4'" "C3'" "C5'" "S4'" negativ
TCB chir_10 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
