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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
CEG CEG '4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-G' pyranose 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEG
#
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
CEG C1 C CH1 0.000 0.000 0.000 0.000
CEG H1 H H 0.000 0.174 1.083 -0.074
CEG O1 O OH1 0.000 1.245 -0.689 -0.126
CEG HO1 H H 0.000 1.842 -0.404 0.579
CEG O5 O O2 0.000 -0.581 -0.299 1.268
CEG C5 C CH1 0.000 -1.726 0.535 1.416
CEG H5 H H 0.000 -1.446 1.579 1.218
CEG C6 C CH2 0.000 -2.295 0.420 2.831
CEG H6A H H 0.000 -1.574 0.811 3.552
CEG H6B H H 0.000 -2.506 -0.626 3.061
CEG O6 O O2 0.000 -3.504 1.180 2.904
CEG C7 C CT 0.000 -4.415 0.628 1.958
CEG C9 C CH3 0.000 -5.796 1.253 2.163
CEG H9C H H 0.000 -5.734 2.301 2.024
CEG H9B H H 0.000 -6.477 0.845 1.462
CEG H9A H H 0.000 -6.136 1.047 3.145
CEG O4 O O2 0.000 -3.974 0.886 0.626
CEG C4 C CH1 0.000 -2.804 0.099 0.418
CEG H4 H H 0.000 -3.041 -0.964 0.570
CEG C3 C CH1 0.000 -2.268 0.310 -1.001
CEG H3 H H 0.000 -2.109 1.382 -1.182
CEG O3 O OH1 0.000 -3.202 -0.205 -1.951
CEG HO3 H H 0.000 -2.851 -0.088 -2.844
CEG C2 C CH1 0.000 -0.936 -0.439 -1.126
CEG H2 H H 0.000 -1.115 -1.521 -1.052
CEG O2 O OH1 0.000 -0.336 -0.142 -2.389
CEG HO2 H H 0.000 0.505 -0.613 -2.464
CEG C8 C C 0.000 -4.508 -0.860 2.170
CEG O8A O OC -0.500 -4.704 -1.619 1.195
CEG O8B O OC -0.500 -4.390 -1.338 3.320
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
CEG C1 n/a O5 START
CEG H1 C1 . .
CEG O1 C1 HO1 .
CEG HO1 O1 . .
CEG O5 C1 . END
CEG C5 O5 C6 .
CEG H5 C5 . .
CEG C6 C5 O6 .
CEG H6A C6 . .
CEG H6B C6 . .
CEG O6 C6 C7 .
CEG C7 O6 C8 .
CEG C9 C7 H9A .
CEG H9C C9 . .
CEG H9B C9 . .
CEG H9A C9 . .
CEG O4 C7 C4 .
CEG C4 O4 C3 .
CEG H4 C4 . .
CEG C3 C4 C2 .
CEG H3 C3 . .
CEG O3 C3 HO3 .
CEG HO3 O3 . .
CEG C2 C3 O2 .
CEG H2 C2 . .
CEG O2 C2 HO2 .
CEG HO2 O2 . .
CEG C8 C7 O8B .
CEG O8A C8 . .
CEG O8B C8 . .
CEG C1 C2 . ADD
CEG C4 C5 . 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
CEG C1 C2 single 1.524 0.020
CEG O1 C1 single 1.432 0.020
CEG O5 C1 single 1.426 0.020
CEG H1 C1 single 1.099 0.020
CEG C2 C3 single 1.524 0.020
CEG O2 C2 single 1.432 0.020
CEG H2 C2 single 1.099 0.020
CEG C3 C4 single 1.524 0.020
CEG O3 C3 single 1.432 0.020
CEG H3 C3 single 1.099 0.020
CEG C4 C5 single 1.524 0.020
CEG C4 O4 single 1.426 0.020
CEG H4 C4 single 1.099 0.020
CEG C6 C5 single 1.524 0.020
CEG C5 O5 single 1.426 0.020
CEG H5 C5 single 1.099 0.020
CEG O6 C6 single 1.426 0.020
CEG H6A C6 single 1.092 0.020
CEG H6B C6 single 1.092 0.020
CEG C8 C7 single 1.507 0.020
CEG C9 C7 single 1.524 0.020
CEG O4 C7 single 1.426 0.020
CEG C7 O6 single 1.426 0.020
CEG O8A C8 deloc 1.250 0.020
CEG O8B C8 deloc 1.250 0.020
CEG H9A C9 single 1.059 0.020
CEG H9B C9 single 1.059 0.020
CEG H9C C9 single 1.059 0.020
CEG HO1 O1 single 0.967 0.020
CEG HO2 O2 single 0.967 0.020
CEG HO3 O3 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
CEG H1 C1 O1 109.470 3.000
CEG H1 C1 O5 109.470 3.000
CEG O1 C1 O5 109.470 3.000
CEG H1 C1 C2 108.340 3.000
CEG O1 C1 C2 109.470 3.000
CEG O5 C1 C2 109.470 3.000
CEG C1 O1 HO1 109.470 3.000
CEG C1 O5 C5 111.800 3.000
CEG O5 C5 H5 109.470 3.000
CEG O5 C5 C6 109.470 3.000
CEG O5 C5 C4 109.470 3.000
CEG H5 C5 C6 108.340 3.000
CEG H5 C5 C4 108.340 3.000
CEG C6 C5 C4 111.000 3.000
CEG C5 C6 H6A 109.470 3.000
CEG C5 C6 H6B 109.470 3.000
CEG C5 C6 O6 109.470 3.000
CEG H6A C6 H6B 107.900 3.000
CEG H6A C6 O6 109.470 3.000
CEG H6B C6 O6 109.470 3.000
CEG C6 O6 C7 111.800 3.000
CEG O6 C7 O4 109.500 3.000
CEG O6 C7 C9 109.470 3.000
CEG O6 C7 C8 109.470 3.000
CEG O4 C7 C9 109.470 3.000
CEG O4 C7 C8 109.470 3.000
CEG C9 C7 C8 109.470 3.000
CEG C7 O4 C4 111.800 3.000
CEG O4 C4 H4 109.470 3.000
CEG O4 C4 C3 109.470 3.000
CEG O4 C4 C5 109.470 3.000
CEG H4 C4 C3 108.340 3.000
CEG H4 C4 C5 108.340 3.000
CEG C3 C4 C5 111.000 3.000
CEG C4 C3 H3 108.340 3.000
CEG C4 C3 O3 109.470 3.000
CEG C4 C3 C2 111.000 3.000
CEG H3 C3 O3 109.470 3.000
CEG H3 C3 C2 108.340 3.000
CEG O3 C3 C2 109.470 3.000
CEG C3 O3 HO3 109.470 3.000
CEG C3 C2 H2 108.340 3.000
CEG C3 C2 O2 109.470 3.000
CEG C3 C2 C1 111.000 3.000
CEG H2 C2 O2 109.470 3.000
CEG H2 C2 C1 108.340 3.000
CEG O2 C2 C1 109.470 3.000
CEG C2 O2 HO2 109.470 3.000
CEG C7 C9 H9C 109.470 3.000
CEG C7 C9 H9B 109.470 3.000
CEG C7 C9 H9A 109.470 3.000
CEG H9C C9 H9B 109.470 3.000
CEG H9C C9 H9A 109.470 3.000
CEG H9B C9 H9A 109.470 3.000
CEG C7 C8 O8A 118.500 3.000
CEG C7 C8 O8B 118.500 3.000
CEG O8A C8 O8B 123.000 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
CEG var_1 O5 C1 O1 HO1 -59.950 20.000 1
CEG var_2 C1 O5 C5 C6 180.000 20.000 1
CEG var_3 O5 C5 C6 O6 180.000 20.000 3
CEG var_4 C5 C6 O6 C7 60.000 20.000 1
CEG var_5 C6 O6 C7 C8 60.000 20.000 1
CEG var_6 O6 C7 O4 C4 60.000 20.000 1
CEG var_7 C7 O4 C4 C3 180.000 20.000 1
CEG var_8 O4 C4 C5 O5 180.000 20.000 3
CEG var_9 O4 C4 C3 C2 180.000 20.000 3
CEG var_10 C4 C3 O3 HO3 -178.755 20.000 1
CEG var_11 C4 C3 C2 O2 180.000 20.000 3
CEG var_12 C3 C2 C1 O5 60.000 20.000 3
CEG var_13 C3 C2 O2 HO2 179.816 20.000 1
CEG var_14 O6 C7 C9 H9A -59.969 20.000 1
CEG var_15 O6 C7 C8 O8B 32.700 20.000 1
CEG var_1 C5 O5 C1 C2 0.000 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
CEG chir_01 C1 C2 O1 O5 positiv
CEG chir_02 C2 C1 C3 O2 negativ
CEG chir_03 C3 C2 C4 O3 positiv
CEG chir_04 C4 C3 C5 O4 negativ
CEG chir_05 C5 C4 C6 O5 negativ
CEG chir_06 C7 C8 C9 O4 positiv
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
CEG plan-1 C8 0.020
CEG plan-1 C7 0.000
CEG plan-1 O8A 0.000
CEG plan-1 O8B 0.000
# ------------------------------------------------------
|
