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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
MA1 MA1 '1,4-dithio-alpha-D-glucopyranose ' pyranose 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA1
#
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
MA1 C1 C CH1 0.000 0.000 0.000 0.000
MA1 H1 H H 0.000 1.030 -0.337 -0.184
MA1 S1 S SH1 0.000 -0.028 1.808 0.127
MA1 HS1 H H 0.000 0.755 2.200 1.131
MA1 O5 O O2 0.000 -0.474 -0.569 1.218
MA1 C5 C CH1 0.000 -1.734 0.030 1.512
MA1 H5 H H 0.000 -1.633 1.125 1.486
MA1 C6 C CH2 0.000 -2.191 -0.405 2.906
MA1 H61 H H 0.000 -2.293 -1.492 2.932
MA1 H62 H H 0.000 -3.155 0.055 3.132
MA1 O6 O OH1 0.000 -1.225 0.007 3.875
MA1 HO6 H H 0.000 -1.551 -0.286 4.738
MA1 C4 C CH1 0.000 -2.769 -0.410 0.477
MA1 H4 H H 0.000 -2.854 -1.505 0.483
MA1 S4 S SH1 0.000 -4.377 0.327 0.877
MA1 HS4 H H 0.000 -5.280 -0.045 -0.029
MA1 C3 C CH1 0.000 -2.320 0.062 -0.910
MA1 H3 H H 0.000 -2.335 1.161 -0.949
MA1 O3 O OH1 0.000 -3.197 -0.465 -1.907
MA1 HO3 H H 0.000 -2.902 -0.175 -2.780
MA1 C2 C CH1 0.000 -0.895 -0.441 -1.160
MA1 H2 H H 0.000 -0.899 -1.538 -1.224
MA1 O2 O OH1 0.000 -0.400 0.108 -2.383
MA1 HO2 H H 0.000 0.502 -0.206 -2.535
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
MA1 C1 n/a O5 START
MA1 H1 C1 . .
MA1 S1 C1 HS1 .
MA1 HS1 S1 . .
MA1 O5 C1 . END
MA1 C5 O5 C4 .
MA1 H5 C5 . .
MA1 C6 C5 O6 .
MA1 H61 C6 . .
MA1 H62 C6 . .
MA1 O6 C6 . .
MA1 HO6 O6 . .
MA1 C4 C5 C3 .
MA1 H4 C4 . .
MA1 S4 C4 HS4 .
MA1 HS4 S4 . .
MA1 C3 C4 C2 .
MA1 H3 C3 . .
MA1 O3 C3 HO3 .
MA1 HO3 O3 . .
MA1 C2 C3 O2 .
MA1 H2 C2 . .
MA1 O2 C2 HO2 .
MA1 HO2 O2 . .
MA1 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
MA1 C1 C2 single 1.524 0.020
MA1 S1 C1 single 1.790 0.020
MA1 O5 C1 single 1.426 0.020
MA1 H1 C1 single 1.099 0.020
MA1 C2 C3 single 1.524 0.020
MA1 O2 C2 single 1.432 0.020
MA1 H2 C2 single 1.099 0.020
MA1 C3 C4 single 1.524 0.020
MA1 O3 C3 single 1.432 0.020
MA1 H3 C3 single 1.099 0.020
MA1 C4 C5 single 1.524 0.020
MA1 S4 C4 single 1.790 0.020
MA1 H4 C4 single 1.099 0.020
MA1 C6 C5 single 1.524 0.020
MA1 C5 O5 single 1.426 0.020
MA1 H5 C5 single 1.099 0.020
MA1 O6 C6 single 1.432 0.020
MA1 H61 C6 single 1.092 0.020
MA1 H62 C6 single 1.092 0.020
MA1 HS1 S1 single 1.330 0.020
MA1 HO2 O2 single 0.967 0.020
MA1 HO3 O3 single 0.967 0.020
MA1 HS4 S4 single 1.330 0.020
MA1 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
MA1 H1 C1 S1 109.500 3.000
MA1 H1 C1 O5 109.470 3.000
MA1 S1 C1 O5 109.500 3.000
MA1 H1 C1 C2 108.340 3.000
MA1 S1 C1 C2 109.500 3.000
MA1 O5 C1 C2 109.470 3.000
MA1 C1 S1 HS1 109.500 3.000
MA1 C1 O5 C5 111.800 3.000
MA1 O5 C5 H5 109.470 3.000
MA1 O5 C5 C6 109.470 3.000
MA1 O5 C5 C4 109.470 3.000
MA1 H5 C5 C6 108.340 3.000
MA1 H5 C5 C4 108.340 3.000
MA1 C6 C5 C4 111.000 3.000
MA1 C5 C6 H61 109.470 3.000
MA1 C5 C6 H62 109.470 3.000
MA1 C5 C6 O6 109.470 3.000
MA1 H61 C6 H62 107.900 3.000
MA1 H61 C6 O6 109.470 3.000
MA1 H62 C6 O6 109.470 3.000
MA1 C6 O6 HO6 109.470 3.000
MA1 C5 C4 H4 108.340 3.000
MA1 C5 C4 S4 109.500 3.000
MA1 C5 C4 C3 111.000 3.000
MA1 H4 C4 S4 109.500 3.000
MA1 H4 C4 C3 108.340 3.000
MA1 S4 C4 C3 109.500 3.000
MA1 C4 S4 HS4 109.500 3.000
MA1 C4 C3 H3 108.340 3.000
MA1 C4 C3 O3 109.470 3.000
MA1 C4 C3 C2 111.000 3.000
MA1 H3 C3 O3 109.470 3.000
MA1 H3 C3 C2 108.340 3.000
MA1 O3 C3 C2 109.470 3.000
MA1 C3 O3 HO3 109.470 3.000
MA1 C3 C2 H2 108.340 3.000
MA1 C3 C2 O2 109.470 3.000
MA1 C3 C2 C1 111.000 3.000
MA1 H2 C2 O2 109.470 3.000
MA1 H2 C2 C1 108.340 3.000
MA1 O2 C2 C1 109.470 3.000
MA1 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
MA1 var_1 O5 C1 S1 HS1 60.009 20.000 1
MA1 var_2 C1 O5 C5 C4 60.000 20.000 1
MA1 var_3 O5 C5 C6 O6 59.839 20.000 3
MA1 var_4 O5 C5 C4 C3 -60.000 20.000 3
MA1 var_5 C5 C4 S4 HS4 179.497 20.000 1
MA1 var_6 C5 C4 C3 C2 60.000 20.000 3
MA1 var_7 C4 C3 O3 HO3 -179.191 20.000 1
MA1 var_8 C4 C3 C2 O2 180.000 20.000 3
MA1 var_9 C3 C2 C1 O5 60.000 20.000 3
MA1 var_10 C3 C2 O2 HO2 179.558 20.000 1
MA1 var_1 C5 O5 C1 C2 -60.000 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
MA1 chir_01 C1 C2 S1 O5 negativ
MA1 chir_02 C2 C1 C3 O2 negativ
MA1 chir_03 C3 C2 C4 O3 positiv
MA1 chir_04 C4 C3 C5 S4 negativ
MA1 chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
