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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
LRH LRH '6-DEOXY-BETA-L-FRUCTOFURANOSE ' non-polymer 23 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LRH
#
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
LRH O4 O OH1 0.000 0.000 0.000 0.000
LRH HB H H 0.000 0.918 -0.217 -0.208
LRH C4 C CH1 0.000 -0.286 1.321 -0.446
LRH H4 H H 0.000 -0.117 2.056 0.353
LRH C3 C CH1 0.000 -1.716 1.377 -0.949
LRH H3 H H 0.000 -2.350 0.644 -0.429
LRH O3 O OH1 0.000 -2.207 2.705 -0.769
LRH HA H H 0.000 -2.617 3.009 -1.589
LRH C5 C CH1 0.000 0.552 1.645 -1.684
LRH H5 H H 0.000 1.344 0.892 -1.795
LRH C6 C CH3 0.000 1.176 3.032 -1.637
LRH H6C3 H H 0.000 2.117 2.979 -1.153
LRH H6C2 H H 0.000 1.306 3.394 -2.623
LRH H6C1 H H 0.000 0.540 3.687 -1.101
LRH O5 O O2 0.000 -0.322 1.593 -2.830
LRH C2 C CT 0.000 -1.589 1.045 -2.436
LRH O2 O OH1 0.000 -2.665 1.643 -3.152
LRH H2 H H 0.000 -2.450 1.666 -4.093
LRH C1 C CH2 0.000 -1.580 -0.460 -2.717
LRH H1C1 H H 0.000 -2.508 -0.909 -2.356
LRH H1C2 H H 0.000 -0.731 -0.926 -2.213
LRH O1 O OH1 0.000 -1.470 -0.661 -4.117
LRH H1 H H 0.000 -2.287 -0.377 -4.545
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
LRH O4 n/a C4 START
LRH HB O4 . .
LRH C4 O4 C5 .
LRH H4 C4 . .
LRH C3 C4 O3 .
LRH H3 C3 . .
LRH O3 C3 HA .
LRH HA O3 . .
LRH C5 C4 O5 .
LRH H5 C5 . .
LRH C6 C5 H6C1 .
LRH H6C3 C6 . .
LRH H6C2 C6 . .
LRH H6C1 C6 . .
LRH O5 C5 C2 .
LRH C2 O5 C1 .
LRH O2 C2 H2 .
LRH H2 O2 . .
LRH C1 C2 O1 .
LRH H1C1 C1 . .
LRH H1C2 C1 . .
LRH O1 C1 H1 .
LRH H1 O1 . END
LRH 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
LRH C1 C2 single 1.524 0.020
LRH C2 C3 single 1.524 0.020
LRH C3 C4 single 1.524 0.020
LRH C5 C4 single 1.524 0.020
LRH C6 C5 single 1.524 0.020
LRH O1 C1 single 1.432 0.020
LRH O2 C2 single 1.432 0.020
LRH O3 C3 single 1.432 0.020
LRH C4 O4 single 1.432 0.020
LRH C2 O5 single 1.426 0.020
LRH O5 C5 single 1.426 0.020
LRH H1C1 C1 single 1.092 0.020
LRH H1C2 C1 single 1.092 0.020
LRH H1 O1 single 0.967 0.020
LRH H3 C3 single 1.099 0.020
LRH H2 O2 single 0.967 0.020
LRH H4 C4 single 1.099 0.020
LRH HA O3 single 0.967 0.020
LRH H5 C5 single 1.099 0.020
LRH HB O4 single 0.967 0.020
LRH H6C1 C6 single 1.059 0.020
LRH H6C2 C6 single 1.059 0.020
LRH H6C3 C6 single 1.059 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
LRH HB O4 C4 109.470 3.000
LRH O4 C4 H4 109.470 3.000
LRH O4 C4 C3 109.470 3.000
LRH O4 C4 C5 109.470 3.000
LRH H4 C4 C3 108.340 3.000
LRH H4 C4 C5 108.340 3.000
LRH C3 C4 C5 111.000 3.000
LRH C4 C3 H3 108.340 3.000
LRH C4 C3 O3 109.470 3.000
LRH C4 C3 C2 111.000 3.000
LRH H3 C3 O3 109.470 3.000
LRH H3 C3 C2 108.340 3.000
LRH O3 C3 C2 109.470 3.000
LRH C3 O3 HA 109.470 3.000
LRH C4 C5 H5 108.340 3.000
LRH C4 C5 C6 111.000 3.000
LRH C4 C5 O5 109.470 3.000
LRH H5 C5 C6 108.340 3.000
LRH H5 C5 O5 109.470 3.000
LRH C6 C5 O5 109.470 3.000
LRH C5 C6 H6C3 109.470 3.000
LRH C5 C6 H6C2 109.470 3.000
LRH C5 C6 H6C1 109.470 3.000
LRH H6C3 C6 H6C2 109.470 3.000
LRH H6C3 C6 H6C1 109.470 3.000
LRH H6C2 C6 H6C1 109.470 3.000
LRH C5 O5 C2 111.800 3.000
LRH O5 C2 O2 109.470 3.000
LRH O5 C2 C1 109.470 3.000
LRH O5 C2 C3 109.470 3.000
LRH O2 C2 C1 109.470 3.000
LRH O2 C2 C3 109.470 3.000
LRH C1 C2 C3 111.000 3.000
LRH C2 O2 H2 109.470 3.000
LRH C2 C1 H1C1 109.470 3.000
LRH C2 C1 H1C2 109.470 3.000
LRH C2 C1 O1 109.470 3.000
LRH H1C1 C1 H1C2 107.900 3.000
LRH H1C1 C1 O1 109.470 3.000
LRH H1C2 C1 O1 109.470 3.000
LRH 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
LRH var_1 HB O4 C4 C5 30.989 20.000 1
LRH var_2 O4 C4 C3 O3 150.000 20.000 3
LRH var_3 C4 C3 O3 HA 131.079 20.000 1
LRH var_4 O4 C4 C5 O5 120.000 20.000 3
LRH var_5 C4 C5 C6 H6C1 -31.587 20.000 3
LRH var_6 C4 C5 O5 C2 0.000 20.000 1
LRH var_7 C5 O5 C2 C1 -90.000 20.000 1
LRH var_8 O5 C2 C3 C4 -30.000 20.000 1
LRH var_9 O5 C2 O2 H2 47.250 20.000 1
LRH var_10 O5 C2 C1 O1 -64.343 20.000 1
LRH var_11 C2 C1 O1 H1 -69.159 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
LRH chir_01 C2 C1 C3 O2 positiv
LRH chir_02 C3 C2 C4 O3 negativ
LRH chir_03 C4 C3 C5 O4 positiv
LRH chir_04 C5 C4 C6 O5 positiv
# ------------------------------------------------------
|
