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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
HTG HTG 'HEPTYL 1-THIOHEXOPYRANOSIDE ' non-polymer 45 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTG
#
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
HTG O6 O OH1 0.000 0.000 0.000 0.000
HTG HO6 H H 0.000 0.902 -0.104 0.333
HTG C6 C CH2 0.000 -0.497 1.288 0.369
HTG H61 H H 0.000 0.142 2.061 -0.061
HTG H62 H H 0.000 -0.496 1.380 1.457
HTG C5 C CH1 0.000 -1.924 1.453 -0.157
HTG H5 H H 0.000 -1.938 1.270 -1.240
HTG C4 C CH1 0.000 -2.407 2.878 0.123
HTG H4 H H 0.000 -2.416 3.057 1.207
HTG O4 O OH1 0.000 -1.529 3.813 -0.508
HTG HO4 H H 0.000 -1.835 4.713 -0.331
HTG C3 C CH1 0.000 -3.825 3.045 -0.437
HTG H3 H H 0.000 -3.800 2.970 -1.533
HTG O3 O OH1 0.000 -4.344 4.320 -0.054
HTG HO3 H H 0.000 -5.238 4.423 -0.408
HTG C2 C CH1 0.000 -4.710 1.932 0.136
HTG H2 H H 0.000 -4.818 2.069 1.221
HTG O2 O OH1 0.000 -5.996 1.978 -0.485
HTG HO2 H H 0.000 -6.553 1.275 -0.123
HTG O5 O O2 0.000 -2.781 0.516 0.493
HTG C1 C CH1 0.000 -4.054 0.578 -0.147
HTG H1 H H 0.000 -3.924 0.454 -1.231
HTG S1 S S2 0.000 -5.114 -0.750 0.488
HTG "C1'" C CH2 0.000 -4.199 -2.197 -0.110
HTG "H1'1" H H 0.000 -3.192 -2.190 0.314
HTG "H1'2" H H 0.000 -4.134 -2.161 -1.199
HTG "C2'" C CH2 0.000 -4.925 -3.473 0.319
HTG "H2'1" H H 0.000 -5.932 -3.477 -0.104
HTG "H2'2" H H 0.000 -4.990 -3.507 1.408
HTG "C3'" C CH2 0.000 -4.154 -4.694 -0.186
HTG "H3'1" H H 0.000 -3.147 -4.687 0.237
HTG "H3'2" H H 0.000 -4.090 -4.658 -1.275
HTG "C4'" C CH2 0.000 -4.880 -5.970 0.243
HTG "H4'1" H H 0.000 -5.887 -5.975 -0.180
HTG "H4'2" H H 0.000 -4.944 -6.003 1.333
HTG "C5'" C CH2 0.000 -4.107 -7.191 -0.261
HTG "H5'1" H H 0.000 -3.101 -7.184 0.162
HTG "H5'2" H H 0.000 -4.042 -7.155 -1.351
HTG "C6'" C CH2 0.000 -4.835 -8.467 0.167
HTG "H6'1" H H 0.000 -5.841 -8.471 -0.257
HTG "H6'2" H H 0.000 -4.900 -8.501 1.256
HTG "C7'" C CH3 0.000 -4.062 -9.688 -0.338
HTG "H7'3" H H 0.000 -3.084 -9.685 0.071
HTG "H7'2" H H 0.000 -4.562 -10.574 -0.041
HTG "H7'1" H H 0.000 -3.999 -9.658 -1.396
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
HTG O6 n/a C6 START
HTG HO6 O6 . .
HTG C6 O6 C5 .
HTG H61 C6 . .
HTG H62 C6 . .
HTG C5 C6 O5 .
HTG H5 C5 . .
HTG C4 C5 C3 .
HTG H4 C4 . .
HTG O4 C4 HO4 .
HTG HO4 O4 . .
HTG C3 C4 C2 .
HTG H3 C3 . .
HTG O3 C3 HO3 .
HTG HO3 O3 . .
HTG C2 C3 O2 .
HTG H2 C2 . .
HTG O2 C2 HO2 .
HTG HO2 O2 . .
HTG O5 C5 C1 .
HTG C1 O5 S1 .
HTG H1 C1 . .
HTG S1 C1 "C1'" .
HTG "C1'" S1 "C2'" .
HTG "H1'1" "C1'" . .
HTG "H1'2" "C1'" . .
HTG "C2'" "C1'" "C3'" .
HTG "H2'1" "C2'" . .
HTG "H2'2" "C2'" . .
HTG "C3'" "C2'" "C4'" .
HTG "H3'1" "C3'" . .
HTG "H3'2" "C3'" . .
HTG "C4'" "C3'" "C5'" .
HTG "H4'1" "C4'" . .
HTG "H4'2" "C4'" . .
HTG "C5'" "C4'" "C6'" .
HTG "H5'1" "C5'" . .
HTG "H5'2" "C5'" . .
HTG "C6'" "C5'" "C7'" .
HTG "H6'1" "C6'" . .
HTG "H6'2" "C6'" . .
HTG "C7'" "C6'" "H7'1" .
HTG "H7'3" "C7'" . .
HTG "H7'2" "C7'" . .
HTG "H7'1" "C7'" . END
HTG 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
HTG S1 C1 single 1.765 0.020
HTG C1 C2 single 1.524 0.020
HTG C1 O5 single 1.426 0.020
HTG H1 C1 single 1.099 0.020
HTG "C1'" S1 single 1.762 0.020
HTG O2 C2 single 1.432 0.020
HTG C2 C3 single 1.524 0.020
HTG H2 C2 single 1.099 0.020
HTG HO2 O2 single 0.967 0.020
HTG O3 C3 single 1.432 0.020
HTG C3 C4 single 1.524 0.020
HTG H3 C3 single 1.099 0.020
HTG HO3 O3 single 0.967 0.020
HTG O4 C4 single 1.432 0.020
HTG C4 C5 single 1.524 0.020
HTG H4 C4 single 1.099 0.020
HTG HO4 O4 single 0.967 0.020
HTG O5 C5 single 1.426 0.020
HTG C5 C6 single 1.524 0.020
HTG H5 C5 single 1.099 0.020
HTG C6 O6 single 1.432 0.020
HTG H61 C6 single 1.092 0.020
HTG H62 C6 single 1.092 0.020
HTG HO6 O6 single 0.967 0.020
HTG "C2'" "C1'" single 1.524 0.020
HTG "H1'1" "C1'" single 1.092 0.020
HTG "H1'2" "C1'" single 1.092 0.020
HTG "C3'" "C2'" single 1.524 0.020
HTG "H2'1" "C2'" single 1.092 0.020
HTG "H2'2" "C2'" single 1.092 0.020
HTG "C4'" "C3'" single 1.524 0.020
HTG "H3'1" "C3'" single 1.092 0.020
HTG "H3'2" "C3'" single 1.092 0.020
HTG "C5'" "C4'" single 1.524 0.020
HTG "H4'1" "C4'" single 1.092 0.020
HTG "H4'2" "C4'" single 1.092 0.020
HTG "C6'" "C5'" single 1.524 0.020
HTG "H5'1" "C5'" single 1.092 0.020
HTG "H5'2" "C5'" single 1.092 0.020
HTG "C7'" "C6'" single 1.513 0.020
HTG "H6'1" "C6'" single 1.092 0.020
HTG "H6'2" "C6'" single 1.092 0.020
HTG "H7'1" "C7'" single 1.059 0.020
HTG "H7'2" "C7'" single 1.059 0.020
HTG "H7'3" "C7'" 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
HTG HO6 O6 C6 109.470 3.000
HTG O6 C6 H61 109.470 3.000
HTG O6 C6 H62 109.470 3.000
HTG O6 C6 C5 109.470 3.000
HTG H61 C6 H62 107.900 3.000
HTG H61 C6 C5 109.470 3.000
HTG H62 C6 C5 109.470 3.000
HTG C6 C5 H5 108.340 3.000
HTG C6 C5 C4 111.000 3.000
HTG C6 C5 O5 109.470 3.000
HTG H5 C5 C4 108.340 3.000
HTG H5 C5 O5 109.470 3.000
HTG C4 C5 O5 109.470 3.000
HTG C5 C4 H4 108.340 3.000
HTG C5 C4 O4 109.470 3.000
HTG C5 C4 C3 111.000 3.000
HTG H4 C4 O4 109.470 3.000
HTG H4 C4 C3 108.340 3.000
HTG O4 C4 C3 109.470 3.000
HTG C4 O4 HO4 109.470 3.000
HTG C4 C3 H3 108.340 3.000
HTG C4 C3 O3 109.470 3.000
HTG C4 C3 C2 111.000 3.000
HTG H3 C3 O3 109.470 3.000
HTG H3 C3 C2 108.340 3.000
HTG O3 C3 C2 109.470 3.000
HTG C3 O3 HO3 109.470 3.000
HTG C3 C2 H2 108.340 3.000
HTG C3 C2 O2 109.470 3.000
HTG C3 C2 C1 111.000 3.000
HTG H2 C2 O2 109.470 3.000
HTG H2 C2 C1 108.340 3.000
HTG O2 C2 C1 109.470 3.000
HTG C2 O2 HO2 109.470 3.000
HTG C5 O5 C1 111.800 3.000
HTG O5 C1 H1 109.470 3.000
HTG O5 C1 S1 109.500 3.000
HTG O5 C1 C2 109.470 3.000
HTG H1 C1 S1 109.500 3.000
HTG H1 C1 C2 108.340 3.000
HTG S1 C1 C2 109.500 3.000
HTG C1 S1 "C1'" 100.035 3.000
HTG S1 "C1'" "H1'1" 109.500 3.000
HTG S1 "C1'" "H1'2" 109.500 3.000
HTG S1 "C1'" "C2'" 109.500 3.000
HTG "H1'1" "C1'" "H1'2" 107.900 3.000
HTG "H1'1" "C1'" "C2'" 109.470 3.000
HTG "H1'2" "C1'" "C2'" 109.470 3.000
HTG "C1'" "C2'" "H2'1" 109.470 3.000
HTG "C1'" "C2'" "H2'2" 109.470 3.000
HTG "C1'" "C2'" "C3'" 111.000 3.000
HTG "H2'1" "C2'" "H2'2" 107.900 3.000
HTG "H2'1" "C2'" "C3'" 109.470 3.000
HTG "H2'2" "C2'" "C3'" 109.470 3.000
HTG "C2'" "C3'" "H3'1" 109.470 3.000
HTG "C2'" "C3'" "H3'2" 109.470 3.000
HTG "C2'" "C3'" "C4'" 111.000 3.000
HTG "H3'1" "C3'" "H3'2" 107.900 3.000
HTG "H3'1" "C3'" "C4'" 109.470 3.000
HTG "H3'2" "C3'" "C4'" 109.470 3.000
HTG "C3'" "C4'" "H4'1" 109.470 3.000
HTG "C3'" "C4'" "H4'2" 109.470 3.000
HTG "C3'" "C4'" "C5'" 111.000 3.000
HTG "H4'1" "C4'" "H4'2" 107.900 3.000
HTG "H4'1" "C4'" "C5'" 109.470 3.000
HTG "H4'2" "C4'" "C5'" 109.470 3.000
HTG "C4'" "C5'" "H5'1" 109.470 3.000
HTG "C4'" "C5'" "H5'2" 109.470 3.000
HTG "C4'" "C5'" "C6'" 111.000 3.000
HTG "H5'1" "C5'" "H5'2" 107.900 3.000
HTG "H5'1" "C5'" "C6'" 109.470 3.000
HTG "H5'2" "C5'" "C6'" 109.470 3.000
HTG "C5'" "C6'" "H6'1" 109.470 3.000
HTG "C5'" "C6'" "H6'2" 109.470 3.000
HTG "C5'" "C6'" "C7'" 111.000 3.000
HTG "H6'1" "C6'" "H6'2" 107.900 3.000
HTG "H6'1" "C6'" "C7'" 109.470 3.000
HTG "H6'2" "C6'" "C7'" 109.470 3.000
HTG "C6'" "C7'" "H7'3" 109.470 3.000
HTG "C6'" "C7'" "H7'2" 109.470 3.000
HTG "C6'" "C7'" "H7'1" 109.470 3.000
HTG "H7'3" "C7'" "H7'2" 109.470 3.000
HTG "H7'3" "C7'" "H7'1" 109.470 3.000
HTG "H7'2" "C7'" "H7'1" 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
HTG var_1 HO6 O6 C6 C5 -179.968 20.000 1
HTG var_2 O6 C6 C5 O5 64.967 20.000 3
HTG var_3 C6 C5 C4 C3 180.000 20.000 3
HTG var_4 C5 C4 O4 HO4 179.982 20.000 1
HTG var_5 C5 C4 C3 C2 60.000 20.000 3
HTG var_6 C4 C3 O3 HO3 -179.995 20.000 1
HTG var_7 C4 C3 C2 O2 180.000 20.000 3
HTG var_8 C3 C2 O2 HO2 179.981 20.000 1
HTG var_9 C6 C5 O5 C1 180.000 20.000 1
HTG var_10 C5 O5 C1 S1 180.000 20.000 1
HTG var_11 O5 C1 C2 C3 60.000 20.000 3
HTG var_12 O5 C1 S1 "C1'" -64.828 20.000 1
HTG var_13 C1 S1 "C1'" "C2'" -179.991 20.000 1
HTG var_14 S1 "C1'" "C2'" "C3'" 179.981 20.000 3
HTG var_15 "C1'" "C2'" "C3'" "C4'" 179.966 20.000 3
HTG var_16 "C2'" "C3'" "C4'" "C5'" -179.979 20.000 3
HTG var_17 "C3'" "C4'" "C5'" "C6'" -179.945 20.000 3
HTG var_18 "C4'" "C5'" "C6'" "C7'" 180.000 20.000 3
HTG var_19 "C5'" "C6'" "C7'" "H7'1" -60.093 20.000 3
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
HTG chir_01 C1 S1 C2 O5 negativ
HTG chir_02 C2 C1 O2 C3 positiv
HTG chir_03 C3 C2 O3 C4 negativ
HTG chir_04 C4 C3 O4 C5 positiv
HTG chir_05 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
