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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
PSG PSG 'PARA-NITROPHENYL 1-THIO-BETA-D-GLUCO' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSG
#
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
PSG O12 O O -1.000 0.000 0.000 0.000
PSG N1 N N 1.000 -0.873 -0.496 -0.958
PSG O11 O O 0.000 -0.503 -0.340 -2.287
PSG C9 C CR6 0.000 -2.084 -1.122 -0.598
PSG C8 C CR16 0.000 -2.942 -1.602 -1.587
PSG H8 H H 0.000 -2.677 -1.495 -2.632
PSG C10 C CR16 0.000 -2.424 -1.261 0.748
PSG H10 H H 0.000 -1.758 -0.888 1.516
PSG C11 C CR16 0.000 -3.623 -1.879 1.104
PSG H11 H H 0.000 -3.882 -1.985 2.150
PSG C12 C CR6 0.000 -4.496 -2.367 0.119
PSG C7 C CR16 0.000 -4.140 -2.221 -1.231
PSG H7 H H 0.000 -4.802 -2.593 -2.004
PSG S1 S S2 0.000 -6.013 -3.148 0.569
PSG C1 C CH1 0.000 -7.189 -2.023 -0.268
PSG H1 H H 0.000 -6.986 -2.039 -1.347
PSG O5 O O2 0.000 -7.004 -0.692 0.214
PSG C5 C CH1 0.000 -7.831 0.257 -0.461
PSG H5 H H 0.000 -7.633 0.205 -1.541
PSG C6 C CH2 0.000 -7.452 1.642 0.052
PSG H62 H H 0.000 -7.633 1.702 1.128
PSG H61 H H 0.000 -8.047 2.403 -0.458
PSG O6 O OH1 0.000 -6.078 1.861 -0.209
PSG H6O1 H H 0.000 -5.558 1.554 0.544
PSG C4 C CH1 0.000 -9.304 -0.060 -0.203
PSG H4 H H 0.000 -9.517 0.061 0.868
PSG O4 O OH1 0.000 -10.118 0.844 -0.946
PSG H4O1 H H 0.000 -9.556 1.506 -1.372
PSG C3 C CH1 0.000 -9.631 -1.494 -0.621
PSG H3 H H 0.000 -9.612 -1.566 -1.717
PSG O3 O OH1 0.000 -10.944 -1.802 -0.149
PSG H3O1 H H 0.000 -11.520 -1.037 -0.279
PSG C2 C CH1 0.000 -8.629 -2.491 -0.030
PSG H2 H H 0.000 -8.807 -2.589 1.050
PSG O2 O OH1 0.000 -8.821 -3.758 -0.658
PSG H2O1 H H 0.000 -8.097 -3.924 -1.276
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
PSG O12 n/a N1 START
PSG N1 O12 C9 .
PSG O11 N1 . .
PSG C9 N1 C10 .
PSG C8 C9 H8 .
PSG H8 C8 . .
PSG C10 C9 C11 .
PSG H10 C10 . .
PSG C11 C10 C12 .
PSG H11 C11 . .
PSG C12 C11 S1 .
PSG C7 C12 H7 .
PSG H7 C7 . .
PSG S1 C12 C1 .
PSG C1 S1 O5 .
PSG H1 C1 . .
PSG O5 C1 C5 .
PSG C5 O5 C4 .
PSG H5 C5 . .
PSG C6 C5 O6 .
PSG H62 C6 . .
PSG H61 C6 . .
PSG O6 C6 H6O1 .
PSG H6O1 O6 . .
PSG C4 C5 C3 .
PSG H4 C4 . .
PSG O4 C4 H4O1 .
PSG H4O1 O4 . .
PSG C3 C4 C2 .
PSG H3 C3 . .
PSG O3 C3 H3O1 .
PSG H3O1 O3 . .
PSG C2 C3 O2 .
PSG H2 C2 . .
PSG O2 C2 H2O1 .
PSG H2O1 O2 . END
PSG C7 C8 . ADD
PSG 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
PSG C7 C8 double 1.390 0.020
PSG C7 C12 single 1.390 0.020
PSG H7 C7 single 1.083 0.020
PSG C8 C9 single 1.390 0.020
PSG H8 C8 single 1.083 0.020
PSG C10 C9 double 1.390 0.020
PSG C9 N1 single 1.400 0.020
PSG C11 C10 single 1.390 0.020
PSG H10 C10 single 1.083 0.020
PSG C12 C11 double 1.390 0.020
PSG H11 C11 single 1.083 0.020
PSG S1 C12 single 1.695 0.020
PSG O11 N1 double 1.220 0.020
PSG N1 O12 single 1.400 0.020
PSG C1 S1 single 1.765 0.020
PSG C1 C2 single 1.524 0.020
PSG O5 C1 single 1.426 0.020
PSG H1 C1 single 1.099 0.020
PSG C2 C3 single 1.524 0.020
PSG O2 C2 single 1.432 0.020
PSG H2 C2 single 1.099 0.020
PSG C3 C4 single 1.524 0.020
PSG O3 C3 single 1.432 0.020
PSG H3 C3 single 1.099 0.020
PSG C4 C5 single 1.524 0.020
PSG O4 C4 single 1.432 0.020
PSG H4 C4 single 1.099 0.020
PSG C6 C5 single 1.524 0.020
PSG C5 O5 single 1.426 0.020
PSG H5 C5 single 1.099 0.020
PSG O6 C6 single 1.432 0.020
PSG H62 C6 single 1.092 0.020
PSG H61 C6 single 1.092 0.020
PSG H2O1 O2 single 0.967 0.020
PSG H3O1 O3 single 0.967 0.020
PSG H4O1 O4 single 0.967 0.020
PSG H6O1 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
PSG O12 N1 O11 120.000 3.000
PSG O12 N1 C9 120.000 3.000
PSG O11 N1 C9 120.000 3.000
PSG N1 C9 C8 120.000 3.000
PSG N1 C9 C10 120.000 3.000
PSG C8 C9 C10 120.000 3.000
PSG C9 C8 H8 120.000 3.000
PSG C9 C8 C7 120.000 3.000
PSG H8 C8 C7 120.000 3.000
PSG C9 C10 H10 120.000 3.000
PSG C9 C10 C11 120.000 3.000
PSG H10 C10 C11 120.000 3.000
PSG C10 C11 H11 120.000 3.000
PSG C10 C11 C12 120.000 3.000
PSG H11 C11 C12 120.000 3.000
PSG C11 C12 C7 120.000 3.000
PSG C11 C12 S1 120.000 3.000
PSG C7 C12 S1 120.000 3.000
PSG C12 C7 H7 120.000 3.000
PSG C12 C7 C8 120.000 3.000
PSG H7 C7 C8 120.000 3.000
PSG C12 S1 C1 99.404 3.000
PSG S1 C1 H1 109.500 3.000
PSG S1 C1 O5 109.500 3.000
PSG S1 C1 C2 109.500 3.000
PSG H1 C1 O5 109.470 3.000
PSG H1 C1 C2 108.340 3.000
PSG O5 C1 C2 109.470 3.000
PSG C1 O5 C5 111.800 3.000
PSG O5 C5 H5 109.470 3.000
PSG O5 C5 C6 109.470 3.000
PSG O5 C5 C4 109.470 3.000
PSG H5 C5 C6 108.340 3.000
PSG H5 C5 C4 108.340 3.000
PSG C6 C5 C4 111.000 3.000
PSG C5 C6 H62 109.470 3.000
PSG C5 C6 H61 109.470 3.000
PSG C5 C6 O6 109.470 3.000
PSG H62 C6 H61 107.900 3.000
PSG H62 C6 O6 109.470 3.000
PSG H61 C6 O6 109.470 3.000
PSG C6 O6 H6O1 109.470 3.000
PSG C5 C4 H4 108.340 3.000
PSG C5 C4 O4 109.470 3.000
PSG C5 C4 C3 111.000 3.000
PSG H4 C4 O4 109.470 3.000
PSG H4 C4 C3 108.340 3.000
PSG O4 C4 C3 109.470 3.000
PSG C4 O4 H4O1 109.470 3.000
PSG C4 C3 H3 108.340 3.000
PSG C4 C3 O3 109.470 3.000
PSG C4 C3 C2 111.000 3.000
PSG H3 C3 O3 109.470 3.000
PSG H3 C3 C2 108.340 3.000
PSG O3 C3 C2 109.470 3.000
PSG C3 O3 H3O1 109.470 3.000
PSG C3 C2 H2 108.340 3.000
PSG C3 C2 O2 109.470 3.000
PSG C3 C2 C1 111.000 3.000
PSG H2 C2 O2 109.470 3.000
PSG H2 C2 C1 108.340 3.000
PSG O2 C2 C1 109.470 3.000
PSG C2 O2 H2O1 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
PSG var_1 O12 N1 C9 C10 -0.324 20.000 1
PSG CONST_1 N1 C9 C8 C7 180.000 0.000 0
PSG CONST_2 N1 C9 C10 C11 180.000 0.000 0
PSG CONST_3 C9 C10 C11 C12 0.000 0.000 0
PSG CONST_4 C10 C11 C12 S1 180.000 0.000 0
PSG CONST_5 C11 C12 C7 C8 0.000 0.000 0
PSG CONST_6 C12 C7 C8 C9 0.000 0.000 0
PSG var_2 C11 C12 S1 C1 119.932 20.000 1
PSG var_3 C12 S1 C1 O5 -57.933 20.000 1
PSG var_4 S1 C1 C2 C3 180.000 20.000 3
PSG var_5 S1 C1 O5 C5 180.000 20.000 1
PSG var_6 C1 O5 C5 C4 60.000 20.000 1
PSG var_7 O5 C5 C6 O6 58.818 20.000 3
PSG var_8 C5 C6 O6 H6O1 -90.133 20.000 1
PSG var_9 O5 C5 C4 C3 -60.000 20.000 3
PSG var_10 C5 C4 O4 H4O1 -5.668 20.000 1
PSG var_11 C5 C4 C3 C2 60.000 20.000 3
PSG var_12 C4 C3 O3 H3O1 40.640 20.000 1
PSG var_13 C4 C3 C2 O2 180.000 20.000 3
PSG var_14 C3 C2 O2 H2O1 106.144 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
PSG chir_01 C1 S1 C2 O5 negativ
PSG chir_02 C2 C1 C3 O2 negativ
PSG chir_03 C3 C2 C4 O3 positiv
PSG chir_04 C4 C3 C5 O4 negativ
PSG chir_05 C5 C4 C6 O5 negativ
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
PSG plan-1 C7 0.020
PSG plan-1 C8 0.020
PSG plan-1 C12 0.020
PSG plan-1 H7 0.020
PSG plan-1 C9 0.020
PSG plan-1 C10 0.020
PSG plan-1 C11 0.020
PSG plan-1 H8 0.020
PSG plan-1 N1 0.020
PSG plan-1 H10 0.020
PSG plan-1 H11 0.020
PSG plan-1 S1 0.020
PSG plan-2 N1 0.020
PSG plan-2 C9 0.020
PSG plan-2 O11 0.020
PSG plan-2 O12 0.020
# ------------------------------------------------------
|
