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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
XYZ XYZ 'BETA-D-XYLOFURANOSE ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XYZ
#
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
XYZ O1 O OH1 0.000 0.000 0.000 0.000
XYZ HO1 H H 0.000 0.657 0.697 0.132
XYZ C1 C CH1 0.000 -1.282 0.592 -0.223
XYZ H1 H H 0.000 -1.245 1.239 -1.111
XYZ O O O2 0.000 -1.672 1.361 0.927
XYZ C2 C CH1 0.000 -2.343 -0.509 -0.420
XYZ H2 H H 0.000 -1.893 -1.504 -0.294
XYZ O2 O OH1 0.000 -2.951 -0.393 -1.708
XYZ HO2 H H 0.000 -2.278 -0.506 -2.392
XYZ C3 C CH1 0.000 -3.384 -0.238 0.696
XYZ H3 H H 0.000 -4.407 -0.368 0.318
XYZ O3 O OH1 0.000 -3.147 -1.077 1.829
XYZ HO3 H H 0.000 -3.234 -2.004 1.567
XYZ C4 C CH1 0.000 -3.106 1.247 1.044
XYZ H4 H H 0.000 -3.607 1.912 0.326
XYZ C5 C CH2 0.000 -3.557 1.559 2.472
XYZ H51 H H 0.000 -2.976 0.959 3.176
XYZ H52 H H 0.000 -4.617 1.319 2.580
XYZ O5 O OH1 0.000 -3.350 2.947 2.744
XYZ H5 H H 0.000 -3.635 3.143 3.647
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
XYZ O1 n/a C1 START
XYZ HO1 O1 . .
XYZ C1 O1 C2 .
XYZ H1 C1 . .
XYZ O C1 . .
XYZ C2 C1 C3 .
XYZ H2 C2 . .
XYZ O2 C2 HO2 .
XYZ HO2 O2 . .
XYZ C3 C2 C4 .
XYZ H3 C3 . .
XYZ O3 C3 HO3 .
XYZ HO3 O3 . .
XYZ C4 C3 C5 .
XYZ H4 C4 . .
XYZ C5 C4 O5 .
XYZ H51 C5 . .
XYZ H52 C5 . .
XYZ O5 C5 H5 .
XYZ H5 O5 . END
XYZ C4 O . 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
XYZ C4 O single 1.426 0.020
XYZ C4 C3 single 1.524 0.020
XYZ C5 C4 single 1.524 0.020
XYZ H4 C4 single 1.099 0.020
XYZ O C1 single 1.426 0.020
XYZ C2 C1 single 1.524 0.020
XYZ C1 O1 single 1.432 0.020
XYZ H1 C1 single 1.099 0.020
XYZ O2 C2 single 1.432 0.020
XYZ C3 C2 single 1.524 0.020
XYZ H2 C2 single 1.099 0.020
XYZ HO2 O2 single 0.967 0.020
XYZ O3 C3 single 1.432 0.020
XYZ H3 C3 single 1.099 0.020
XYZ HO3 O3 single 0.967 0.020
XYZ O5 C5 single 1.432 0.020
XYZ H51 C5 single 1.092 0.020
XYZ H52 C5 single 1.092 0.020
XYZ H5 O5 single 0.967 0.020
XYZ HO1 O1 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
XYZ HO1 O1 C1 109.470 3.000
XYZ O1 C1 H1 109.470 3.000
XYZ O1 C1 O 109.470 3.000
XYZ O1 C1 C2 109.470 3.000
XYZ H1 C1 O 109.470 3.000
XYZ H1 C1 C2 108.340 3.000
XYZ O C1 C2 109.470 3.000
XYZ C1 O C4 111.800 3.000
XYZ C1 C2 H2 108.340 3.000
XYZ C1 C2 O2 109.470 3.000
XYZ C1 C2 C3 111.000 3.000
XYZ H2 C2 O2 109.470 3.000
XYZ H2 C2 C3 108.340 3.000
XYZ O2 C2 C3 109.470 3.000
XYZ C2 O2 HO2 109.470 3.000
XYZ C2 C3 H3 108.340 3.000
XYZ C2 C3 O3 109.470 3.000
XYZ C2 C3 C4 111.000 3.000
XYZ H3 C3 O3 109.470 3.000
XYZ H3 C3 C4 108.340 3.000
XYZ O3 C3 C4 109.470 3.000
XYZ C3 O3 HO3 109.470 3.000
XYZ C3 C4 H4 108.340 3.000
XYZ C3 C4 C5 111.000 3.000
XYZ C3 C4 O 109.470 3.000
XYZ H4 C4 C5 108.340 3.000
XYZ H4 C4 O 109.470 3.000
XYZ C5 C4 O 109.470 3.000
XYZ C4 C5 H51 109.470 3.000
XYZ C4 C5 H52 109.470 3.000
XYZ C4 C5 O5 109.470 3.000
XYZ H51 C5 H52 107.900 3.000
XYZ H51 C5 O5 109.470 3.000
XYZ H52 C5 O5 109.470 3.000
XYZ C5 O5 H5 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
XYZ var_1 HO1 O1 C1 C2 -179.387 20.000 1
XYZ var_2 O1 C1 O C4 -150.000 20.000 1
XYZ var_3 O1 C1 C2 C3 120.000 20.000 3
XYZ var_4 C1 C2 O2 HO2 61.512 20.000 1
XYZ var_5 C1 C2 C3 C4 30.000 20.000 3
XYZ var_6 C2 C3 O3 HO3 -61.435 20.000 1
XYZ var_7 C2 C3 C4 C5 -150.000 20.000 3
XYZ var_8 C3 C4 O C1 30.000 20.000 1
XYZ var_9 C3 C4 C5 O5 -177.190 20.000 3
XYZ var_10 C4 C5 O5 H5 -179.974 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
XYZ chir_01 C4 O C3 C5 negativ
XYZ chir_02 C1 O C2 O1 positiv
XYZ chir_03 C2 C1 O2 C3 positiv
XYZ chir_04 C3 C4 C2 O3 negativ
# ------------------------------------------------------
|
