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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
LFC LFC '6-DEOXY-L-GALACTONIC ACID ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LFC
#
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
LFC O1B O OC -0.500 0.000 0.000 0.000
LFC C1 C C 0.000 -0.770 -0.939 0.302
LFC O1A O OC -0.500 -0.365 -2.100 0.533
LFC C2 C CH1 0.000 -2.219 -0.499 0.400
LFC H2 H H 0.000 -2.525 -0.108 -0.581
LFC O2 O OH1 0.000 -3.007 -1.648 0.685
LFC HO2 H H 0.000 -3.596 -1.456 1.426
LFC C3 C CH1 0.000 -2.526 0.569 1.459
LFC H3 H H 0.000 -1.928 1.451 1.190
LFC O3 O OH1 0.000 -2.067 0.150 2.741
LFC HO3 H H 0.000 -2.688 0.451 3.417
LFC C4 C CH1 0.000 -3.991 1.052 1.562
LFC H4 H H 0.000 -4.613 0.190 1.838
LFC O4 O OH1 0.000 -4.373 1.470 0.243
LFC HO4 H H 0.000 -3.693 2.053 -0.121
LFC C5 C CH1 0.000 -4.304 2.197 2.544
LFC H5 H H 0.000 -4.102 1.849 3.566
LFC O5 O OH1 0.000 -3.476 3.323 2.274
LFC HO5 H H 0.000 -3.321 3.811 3.094
LFC C6 C CH3 0.000 -5.762 2.644 2.458
LFC H63 H H 0.000 -5.905 3.500 3.066
LFC H62 H H 0.000 -6.001 2.881 1.454
LFC H61 H H 0.000 -6.392 1.862 2.795
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
LFC O1B n/a C1 START
LFC C1 O1B C2 .
LFC O1A C1 . .
LFC C2 C1 C3 .
LFC H2 C2 . .
LFC O2 C2 HO2 .
LFC HO2 O2 . .
LFC C3 C2 C4 .
LFC H3 C3 . .
LFC O3 C3 HO3 .
LFC HO3 O3 . .
LFC C4 C3 C5 .
LFC H4 C4 . .
LFC O4 C4 HO4 .
LFC HO4 O4 . .
LFC C5 C4 C6 .
LFC H5 C5 . .
LFC O5 C5 HO5 .
LFC HO5 O5 . .
LFC C6 C5 H61 .
LFC H63 C6 . .
LFC H62 C6 . .
LFC H61 C6 . 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
LFC O1A C1 deloc 1.250 0.020
LFC C1 O1B deloc 1.250 0.020
LFC C2 C1 single 1.500 0.020
LFC O2 C2 single 1.432 0.020
LFC C3 C2 single 1.524 0.020
LFC H2 C2 single 1.099 0.020
LFC HO2 O2 single 0.967 0.020
LFC O3 C3 single 1.432 0.020
LFC C4 C3 single 1.524 0.020
LFC H3 C3 single 1.099 0.020
LFC HO3 O3 single 0.967 0.020
LFC O4 C4 single 1.432 0.020
LFC C5 C4 single 1.524 0.020
LFC H4 C4 single 1.099 0.020
LFC HO4 O4 single 0.967 0.020
LFC C6 C5 single 1.524 0.020
LFC O5 C5 single 1.432 0.020
LFC H5 C5 single 1.099 0.020
LFC H61 C6 single 1.059 0.020
LFC H62 C6 single 1.059 0.020
LFC H63 C6 single 1.059 0.020
LFC HO5 O5 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
LFC O1B C1 O1A 123.000 3.000
LFC O1B C1 C2 118.500 3.000
LFC O1A C1 C2 118.500 3.000
LFC C1 C2 H2 108.810 3.000
LFC C1 C2 O2 109.470 3.000
LFC C1 C2 C3 109.470 3.000
LFC H2 C2 O2 109.470 3.000
LFC H2 C2 C3 108.340 3.000
LFC O2 C2 C3 109.470 3.000
LFC C2 O2 HO2 109.470 3.000
LFC C2 C3 H3 108.340 3.000
LFC C2 C3 O3 109.470 3.000
LFC C2 C3 C4 111.000 3.000
LFC H3 C3 O3 109.470 3.000
LFC H3 C3 C4 108.340 3.000
LFC O3 C3 C4 109.470 3.000
LFC C3 O3 HO3 109.470 3.000
LFC C3 C4 H4 108.340 3.000
LFC C3 C4 O4 109.470 3.000
LFC C3 C4 C5 111.000 3.000
LFC H4 C4 O4 109.470 3.000
LFC H4 C4 C5 108.340 3.000
LFC O4 C4 C5 109.470 3.000
LFC C4 O4 HO4 109.470 3.000
LFC C4 C5 H5 108.340 3.000
LFC C4 C5 O5 109.470 3.000
LFC C4 C5 C6 111.000 3.000
LFC H5 C5 O5 109.470 3.000
LFC H5 C5 C6 108.340 3.000
LFC O5 C5 C6 109.470 3.000
LFC C5 O5 HO5 109.470 3.000
LFC C5 C6 H63 109.470 3.000
LFC C5 C6 H62 109.470 3.000
LFC C5 C6 H61 109.470 3.000
LFC H63 C6 H62 109.470 3.000
LFC H63 C6 H61 109.470 3.000
LFC H62 C6 H61 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
LFC var_1 O1B C1 C2 C3 -61.106 20.000 3
LFC var_2 C1 C2 O2 HO2 130.845 20.000 1
LFC var_3 C1 C2 C3 C4 178.969 20.000 3
LFC var_4 C2 C3 O3 HO3 -143.679 20.000 1
LFC var_5 C2 C3 C4 C5 -175.543 20.000 3
LFC var_6 C3 C4 O4 HO4 -48.620 20.000 1
LFC var_7 C3 C4 C5 C6 175.386 20.000 3
LFC var_8 C4 C5 O5 HO5 -150.180 20.000 1
LFC var_9 C4 C5 C6 H61 66.362 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
LFC chir_01 C2 C1 O2 C3 negativ
LFC chir_02 C3 C2 O3 C4 positiv
LFC chir_03 C4 C3 O4 C5 positiv
LFC chir_04 C5 C4 C6 O5 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
LFC plan-1 C1 0.020
LFC plan-1 O1A 0.000
LFC plan-1 O1B 0.000
LFC plan-1 C2 0.000
# ------------------------------------------------------
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