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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
GLG GLG 'ALPHA-D-GLUCOPYRANOSYL-2-CARBOXYLIC ' pyranose 27 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLG
#
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
GLG C1 C CH1 0.000 0.000 0.000 0.000
GLG H1 H H 0.000 0.855 -0.041 0.689
GLG C7 C C 0.000 -1.137 0.738 0.657
GLG N N NH2 0.000 -2.127 0.053 1.261
GLG HN2 H H 0.000 -2.111 -0.959 1.277
GLG HN1 H H 0.000 -2.893 0.546 1.704
GLG O7 O O 0.000 -1.161 1.951 0.641
GLG O5 O O2 0.000 -0.417 -1.326 -0.317
GLG C5 C CH1 0.000 -1.629 -1.230 -1.062
GLG H5 H H 0.000 -2.348 -0.607 -0.511
GLG C6 C CH2 0.000 -2.214 -2.629 -1.261
GLG H61 H H 0.000 -1.499 -3.248 -1.807
GLG H62 H H 0.000 -3.142 -2.557 -1.834
GLG O6 O OH1 0.000 -2.483 -3.220 0.011
GLG HO6 H H 0.000 -2.853 -4.104 -0.117
GLG C4 C CH1 0.000 -1.348 -0.599 -2.427
GLG H4 H H 0.000 -0.611 -1.207 -2.970
GLG O4 O OH1 0.000 -2.561 -0.531 -3.180
GLG HO4 H H 0.000 -2.382 -0.131 -4.042
GLG C3 C CH1 0.000 -0.793 0.814 -2.218
GLG H3 H H 0.000 -1.568 1.452 -1.769
GLG O3 O OH1 0.000 -0.390 1.361 -3.475
GLG HO3 H H 0.000 -0.040 2.252 -3.340
GLG C2 C CH1 0.000 0.412 0.732 -1.277
GLG H2 H H 0.000 1.226 0.182 -1.770
GLG O2 O OH1 0.000 0.855 2.051 -0.953
GLG HO2 H H 0.000 1.616 1.998 -0.360
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
GLG C1 n/a O5 START
GLG H1 C1 . .
GLG C7 C1 O7 .
GLG N C7 HN1 .
GLG HN2 N . .
GLG HN1 N . .
GLG O7 C7 . .
GLG O5 C1 . END
GLG C5 O5 C4 .
GLG H5 C5 . .
GLG C6 C5 O6 .
GLG H61 C6 . .
GLG H62 C6 . .
GLG O6 C6 HO6 .
GLG HO6 O6 . .
GLG C4 C5 C3 .
GLG H4 C4 . .
GLG O4 C4 HO4 .
GLG HO4 O4 . .
GLG C3 C4 C2 .
GLG H3 C3 . .
GLG O3 C3 HO3 .
GLG HO3 O3 . .
GLG C2 C3 O2 .
GLG H2 C2 . .
GLG O2 C2 HO2 .
GLG HO2 O2 . .
GLG 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
GLG C1 C2 single 1.524 0.020
GLG O5 C1 single 1.426 0.020
GLG C7 C1 single 1.500 0.020
GLG H1 C1 single 1.099 0.020
GLG C2 C3 single 1.524 0.020
GLG O2 C2 single 1.432 0.020
GLG H2 C2 single 1.099 0.020
GLG C3 C4 single 1.524 0.020
GLG O3 C3 single 1.432 0.020
GLG H3 C3 single 1.099 0.020
GLG C4 C5 single 1.524 0.020
GLG O4 C4 single 1.432 0.020
GLG H4 C4 single 1.099 0.020
GLG C6 C5 single 1.524 0.020
GLG C5 O5 single 1.426 0.020
GLG H5 C5 single 1.099 0.020
GLG O6 C6 single 1.432 0.020
GLG H61 C6 single 1.092 0.020
GLG H62 C6 single 1.092 0.020
GLG HO2 O2 single 0.967 0.020
GLG HO3 O3 single 0.967 0.020
GLG HO4 O4 single 0.967 0.020
GLG HO6 O6 single 0.967 0.020
GLG N C7 single 1.332 0.020
GLG HN1 N single 1.010 0.020
GLG HN2 N single 1.010 0.020
GLG O7 C7 double 1.220 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
GLG H1 C1 C7 108.810 3.000
GLG H1 C1 O5 109.470 3.000
GLG C7 C1 O5 109.470 3.000
GLG H1 C1 C2 108.340 3.000
GLG C7 C1 C2 109.470 3.000
GLG O5 C1 C2 109.470 3.000
GLG C1 C7 N 120.000 3.000
GLG C1 C7 O7 120.500 3.000
GLG N C7 O7 123.000 3.000
GLG C7 N HN2 120.000 3.000
GLG C7 N HN1 120.000 3.000
GLG HN2 N HN1 120.000 3.000
GLG C1 O5 C5 111.800 3.000
GLG O5 C5 H5 109.470 3.000
GLG O5 C5 C6 109.470 3.000
GLG O5 C5 C4 109.470 3.000
GLG H5 C5 C6 108.340 3.000
GLG H5 C5 C4 108.340 3.000
GLG C6 C5 C4 111.000 3.000
GLG C5 C6 H61 109.470 3.000
GLG C5 C6 H62 109.470 3.000
GLG C5 C6 O6 109.470 3.000
GLG H61 C6 H62 107.900 3.000
GLG H61 C6 O6 109.470 3.000
GLG H62 C6 O6 109.470 3.000
GLG C6 O6 HO6 109.470 3.000
GLG C5 C4 H4 108.340 3.000
GLG C5 C4 O4 109.470 3.000
GLG C5 C4 C3 111.000 3.000
GLG H4 C4 O4 109.470 3.000
GLG H4 C4 C3 108.340 3.000
GLG O4 C4 C3 109.470 3.000
GLG C4 O4 HO4 109.470 3.000
GLG C4 C3 H3 108.340 3.000
GLG C4 C3 O3 109.470 3.000
GLG C4 C3 C2 111.000 3.000
GLG H3 C3 O3 109.470 3.000
GLG H3 C3 C2 108.340 3.000
GLG O3 C3 C2 109.470 3.000
GLG C3 O3 HO3 109.470 3.000
GLG C3 C2 H2 108.340 3.000
GLG C3 C2 O2 109.470 3.000
GLG C3 C2 C1 111.000 3.000
GLG H2 C2 O2 109.470 3.000
GLG H2 C2 C1 108.340 3.000
GLG O2 C2 C1 109.470 3.000
GLG 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
GLG var_1 O5 C1 C7 O7 -157.538 20.000 3
GLG CONST_1 C1 C7 N HN1 180.000 0.000 0
GLG var_2 C1 O5 C5 C4 60.000 20.000 1
GLG var_3 O5 C5 C6 O6 60.080 20.000 3
GLG var_4 C5 C6 O6 HO6 179.976 20.000 1
GLG var_5 O5 C5 C4 C3 -60.000 20.000 3
GLG var_6 C5 C4 O4 HO4 179.979 20.000 1
GLG var_7 C5 C4 C3 C2 60.000 20.000 3
GLG var_8 C4 C3 O3 HO3 -179.988 20.000 1
GLG var_9 C4 C3 C2 O2 180.000 20.000 3
GLG var_10 C3 C2 C1 O5 60.000 20.000 3
GLG var_11 C3 C2 O2 HO2 -179.986 20.000 1
GLG 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
GLG chir_01 C1 C2 O5 C7 positiv
GLG chir_02 C2 C1 C3 O2 negativ
GLG chir_03 C3 C2 C4 O3 positiv
GLG chir_04 C4 C3 C5 O4 negativ
GLG 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
GLG plan-1 N 0.020
GLG plan-1 C7 0.020
GLG plan-1 HN1 0.020
GLG plan-1 HN2 0.020
GLG plan-2 C7 0.020
GLG plan-2 C1 0.020
GLG plan-2 N 0.020
GLG plan-2 O7 0.020
GLG plan-2 HN2 0.020
GLG plan-2 HN1 0.020
# ------------------------------------------------------
|
