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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
LFR LFR 'BETA-L-FRUCTO-FURANOSE ' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LFR
#
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
LFR O6 O OH1 0.000 0.000 0.000 0.000
LFR H6 H H 0.000 0.835 -0.114 0.475
LFR C6 C CH2 0.000 -0.916 -1.023 0.397
LFR H6C1 H H 0.000 -1.094 -0.954 1.472
LFR H6C2 H H 0.000 -0.491 -2.001 0.161
LFR C5 C CH1 0.000 -2.237 -0.845 -0.353
LFR H5 H H 0.000 -2.058 -0.811 -1.437
LFR C4 C CH1 0.000 -3.213 -1.997 -0.005
LFR H4 H H 0.000 -3.128 -2.280 1.054
LFR O4 O OH1 0.000 -3.008 -3.125 -0.857
LFR HB H H 0.000 -2.151 -3.527 -0.658
LFR C3 C CH1 0.000 -4.582 -1.318 -0.293
LFR H3 H H 0.000 -4.834 -1.387 -1.360
LFR O3 O OH1 0.000 -5.616 -1.889 0.511
LFR HA H H 0.000 -5.766 -2.805 0.240
LFR O5 O O2 0.000 -2.898 0.354 0.081
LFR C2 C CT 0.000 -4.316 0.147 0.114
LFR O2 O OH1 0.000 -4.808 0.380 1.435
LFR H2 H H 0.000 -4.632 1.297 1.687
LFR C1 C CH2 0.000 -5.003 1.094 -0.870
LFR H1C1 H H 0.000 -6.080 0.912 -0.858
LFR H1C2 H H 0.000 -4.617 0.916 -1.876
LFR O1 O OH1 0.000 -4.743 2.447 -0.490
LFR H1 H H 0.000 -5.178 3.045 -1.113
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
LFR O6 n/a C6 START
LFR H6 O6 . .
LFR C6 O6 C5 .
LFR H6C1 C6 . .
LFR H6C2 C6 . .
LFR C5 C6 O5 .
LFR H5 C5 . .
LFR C4 C5 C3 .
LFR H4 C4 . .
LFR O4 C4 HB .
LFR HB O4 . .
LFR C3 C4 O3 .
LFR H3 C3 . .
LFR O3 C3 HA .
LFR HA O3 . .
LFR O5 C5 C2 .
LFR C2 O5 C1 .
LFR O2 C2 H2 .
LFR H2 O2 . .
LFR C1 C2 O1 .
LFR H1C1 C1 . .
LFR H1C2 C1 . .
LFR O1 C1 H1 .
LFR H1 O1 . END
LFR C2 C3 . 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
LFR C1 C2 single 1.524 0.020
LFR O1 C1 single 1.432 0.020
LFR H1C1 C1 single 1.092 0.020
LFR H1C2 C1 single 1.092 0.020
LFR C2 C3 single 1.524 0.020
LFR O2 C2 single 1.432 0.020
LFR C2 O5 single 1.426 0.020
LFR C3 C4 single 1.524 0.020
LFR O3 C3 single 1.432 0.020
LFR H3 C3 single 1.099 0.020
LFR C4 C5 single 1.524 0.020
LFR O4 C4 single 1.432 0.020
LFR H4 C4 single 1.099 0.020
LFR C5 C6 single 1.524 0.020
LFR O5 C5 single 1.426 0.020
LFR H5 C5 single 1.099 0.020
LFR C6 O6 single 1.432 0.020
LFR H6C1 C6 single 1.092 0.020
LFR H6C2 C6 single 1.092 0.020
LFR H1 O1 single 0.967 0.020
LFR H2 O2 single 0.967 0.020
LFR HA O3 single 0.967 0.020
LFR HB O4 single 0.967 0.020
LFR H6 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
LFR H6 O6 C6 109.470 3.000
LFR O6 C6 H6C1 109.470 3.000
LFR O6 C6 H6C2 109.470 3.000
LFR O6 C6 C5 109.470 3.000
LFR H6C1 C6 H6C2 107.900 3.000
LFR H6C1 C6 C5 109.470 3.000
LFR H6C2 C6 C5 109.470 3.000
LFR C6 C5 H5 108.340 3.000
LFR C6 C5 C4 111.000 3.000
LFR C6 C5 O5 109.470 3.000
LFR H5 C5 C4 108.340 3.000
LFR H5 C5 O5 109.470 3.000
LFR C4 C5 O5 109.470 3.000
LFR C5 C4 H4 108.340 3.000
LFR C5 C4 O4 109.470 3.000
LFR C5 C4 C3 111.000 3.000
LFR H4 C4 O4 109.470 3.000
LFR H4 C4 C3 108.340 3.000
LFR O4 C4 C3 109.470 3.000
LFR C4 O4 HB 109.470 3.000
LFR C4 C3 H3 108.340 3.000
LFR C4 C3 O3 109.470 3.000
LFR C4 C3 C2 111.000 3.000
LFR H3 C3 O3 109.470 3.000
LFR H3 C3 C2 108.340 3.000
LFR O3 C3 C2 109.470 3.000
LFR C3 O3 HA 109.470 3.000
LFR C5 O5 C2 111.800 3.000
LFR O5 C2 O2 109.470 3.000
LFR O5 C2 C1 109.470 3.000
LFR O5 C2 C3 109.470 3.000
LFR O2 C2 C1 109.470 3.000
LFR O2 C2 C3 109.470 3.000
LFR C1 C2 C3 111.000 3.000
LFR C2 O2 H2 109.470 3.000
LFR C2 C1 H1C1 109.470 3.000
LFR C2 C1 H1C2 109.470 3.000
LFR C2 C1 O1 109.470 3.000
LFR H1C1 C1 H1C2 107.900 3.000
LFR H1C1 C1 O1 109.470 3.000
LFR H1C2 C1 O1 109.470 3.000
LFR C1 O1 H1 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
LFR var_1 H6 O6 C6 C5 -179.987 20.000 1
LFR var_2 O6 C6 C5 O5 -67.758 20.000 3
LFR var_3 C6 C5 C4 C3 150.000 20.000 3
LFR var_4 C5 C4 O4 HB 68.381 20.000 1
LFR var_5 C5 C4 C3 O3 -150.000 20.000 3
LFR var_6 C4 C3 O3 HA -66.996 20.000 1
LFR var_7 C6 C5 O5 C2 -150.000 20.000 1
LFR var_8 C5 O5 C2 C1 -120.000 20.000 1
LFR var_9 O5 C2 C3 C4 30.000 20.000 1
LFR var_10 O5 C2 O2 H2 61.452 20.000 1
LFR var_11 O5 C2 C1 O1 -61.417 20.000 1
LFR var_12 C2 C1 O1 H1 179.997 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
LFR chir_01 C2 C1 C3 O2 positiv
LFR chir_02 C3 C2 C4 O3 negativ
LFR chir_03 C4 C3 C5 O4 positiv
LFR chir_04 C5 C4 C6 O5 positiv
# ------------------------------------------------------
|
