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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
DXG DXG '4-DEOXYGLUCARATE ' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXG
#
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
DXG O6B O OC -0.500 0.000 0.000 0.000
DXG C6 C C 0.000 -0.826 -0.892 0.295
DXG O6A O OC -0.500 -0.487 -1.837 1.042
DXG C5 C CH1 0.000 -2.230 -0.830 -0.249
DXG H51 H H 0.000 -2.196 -0.760 -1.345
DXG O5 O OH1 0.000 -2.941 -2.011 0.131
DXG HO51 H H 0.000 -2.971 -2.072 1.095
DXG C4 C CH2 0.000 -2.943 0.399 0.319
DXG H41 H H 0.000 -2.352 1.293 0.106
DXG H42 H H 0.000 -3.055 0.288 1.400
DXG C3 C CH1 0.000 -4.323 0.532 -0.328
DXG H31 H H 0.000 -4.884 -0.402 -0.190
DXG O3 O OH1 0.000 -4.171 0.794 -1.724
DXG HO31 H H 0.000 -3.678 1.617 -1.845
DXG C2 C CH1 0.000 -5.084 1.686 0.328
DXG H21 H H 0.000 -5.279 1.444 1.382
DXG O2 O OH1 0.000 -4.301 2.879 0.250
DXG HO21 H H 0.000 -4.130 3.091 -0.677
DXG C1 C C 0.000 -6.392 1.897 -0.389
DXG O1B O OC -0.500 -7.270 1.006 -0.362
DXG O1A O OC -0.500 -6.601 2.962 -1.011
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
DXG O6B n/a C6 START
DXG C6 O6B C5 .
DXG O6A C6 . .
DXG C5 C6 C4 .
DXG H51 C5 . .
DXG O5 C5 HO51 .
DXG HO51 O5 . .
DXG C4 C5 C3 .
DXG H41 C4 . .
DXG H42 C4 . .
DXG C3 C4 C2 .
DXG H31 C3 . .
DXG O3 C3 HO31 .
DXG HO31 O3 . .
DXG C2 C3 C1 .
DXG H21 C2 . .
DXG O2 C2 HO21 .
DXG HO21 O2 . .
DXG C1 C2 O1A .
DXG O1B C1 . .
DXG O1A C1 . END
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
DXG O1B C1 deloc 1.250 0.020
DXG O1A C1 deloc 1.250 0.020
DXG C1 C2 single 1.500 0.020
DXG O2 C2 single 1.432 0.020
DXG C2 C3 single 1.524 0.020
DXG H21 C2 single 1.099 0.020
DXG HO21 O2 single 0.967 0.020
DXG O3 C3 single 1.432 0.020
DXG C3 C4 single 1.524 0.020
DXG H31 C3 single 1.099 0.020
DXG HO31 O3 single 0.967 0.020
DXG C4 C5 single 1.524 0.020
DXG H41 C4 single 1.092 0.020
DXG H42 C4 single 1.092 0.020
DXG O5 C5 single 1.432 0.020
DXG HO51 O5 single 0.967 0.020
DXG C5 C6 single 1.500 0.020
DXG H51 C5 single 1.099 0.020
DXG O6A C6 deloc 1.250 0.020
DXG C6 O6B deloc 1.250 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
DXG O6B C6 O6A 123.000 3.000
DXG O6B C6 C5 118.500 3.000
DXG O6A C6 C5 118.500 3.000
DXG C6 C5 H51 108.810 3.000
DXG C6 C5 O5 109.470 3.000
DXG C6 C5 C4 109.470 3.000
DXG H51 C5 O5 109.470 3.000
DXG H51 C5 C4 108.340 3.000
DXG O5 C5 C4 109.470 3.000
DXG C5 O5 HO51 109.470 3.000
DXG C5 C4 H41 109.470 3.000
DXG C5 C4 H42 109.470 3.000
DXG C5 C4 C3 111.000 3.000
DXG H41 C4 H42 107.900 3.000
DXG H41 C4 C3 109.470 3.000
DXG H42 C4 C3 109.470 3.000
DXG C4 C3 H31 108.340 3.000
DXG C4 C3 O3 109.470 3.000
DXG C4 C3 C2 111.000 3.000
DXG H31 C3 O3 109.470 3.000
DXG H31 C3 C2 108.340 3.000
DXG O3 C3 C2 109.470 3.000
DXG C3 O3 HO31 109.470 3.000
DXG C3 C2 H21 108.340 3.000
DXG C3 C2 O2 109.470 3.000
DXG C3 C2 C1 109.470 3.000
DXG H21 C2 O2 109.470 3.000
DXG H21 C2 C1 108.810 3.000
DXG O2 C2 C1 109.470 3.000
DXG C2 O2 HO21 109.470 3.000
DXG C2 C1 O1B 118.500 3.000
DXG C2 C1 O1A 118.500 3.000
DXG O1B C1 O1A 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
DXG var_1 O6B C6 C5 C4 -65.015 20.000 3
DXG var_2 C6 C5 O5 HO51 60.019 20.000 1
DXG var_3 C6 C5 C4 C3 174.977 20.000 3
DXG var_4 C5 C4 C3 C2 175.009 20.000 3
DXG var_5 C4 C3 O3 HO31 -60.021 20.000 1
DXG var_6 C4 C3 C2 C1 175.007 20.000 3
DXG var_7 C3 C2 O2 HO21 59.986 20.000 1
DXG var_8 C3 C2 C1 O1A -114.995 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
DXG chir_01 C2 C1 O2 C3 positiv
DXG chir_02 C3 C2 O3 C4 negativ
DXG chir_03 C5 C4 O5 C6 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
DXG plan-1 C1 0.020
DXG plan-1 O1B 0.020
DXG plan-1 O1A 0.020
DXG plan-1 C2 0.020
DXG plan-2 C6 0.020
DXG plan-2 C5 0.020
DXG plan-2 O6A 0.020
DXG plan-2 O6B 0.020
# ------------------------------------------------------
|
