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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
LXP LXP 'L-XYLITOL 5-PHOSPHATE ' non-polymer 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LXP
#
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
LXP O7 O OP -0.666 0.000 0.000 0.000
LXP P P P 0.000 -0.683 -1.310 -0.328
LXP O8 O OP -0.666 -0.160 -1.834 -1.647
LXP O6 O OP -0.666 -0.395 -2.317 0.764
LXP O5 O O2 0.000 -2.271 -1.074 -0.435
LXP C5 C CH2 0.000 -2.703 -0.581 0.834
LXP H51 H H 0.000 -2.186 0.355 1.056
LXP H52 H H 0.000 -2.470 -1.316 1.607
LXP C4 C CH1 0.000 -4.212 -0.335 0.800
LXP H4 H H 0.000 -4.731 -1.278 0.577
LXP O4 O OH1 0.000 -4.514 0.626 -0.212
LXP HO4 H H 0.000 -4.057 1.455 -0.015
LXP C3 C CH1 0.000 -4.674 0.192 2.160
LXP H3 H H 0.000 -4.440 -0.548 2.938
LXP O3 O OH1 0.000 -3.998 1.416 2.450
LXP HO3 H H 0.000 -4.204 2.067 1.765
LXP C2 C CH1 0.000 -6.183 0.439 2.126
LXP H2 H H 0.000 -6.703 -0.504 1.904
LXP O2 O OH1 0.000 -6.486 1.400 1.114
LXP HO2 H H 0.000 -6.028 2.229 1.311
LXP C1 C CH2 0.000 -6.645 0.966 3.485
LXP H11 H H 0.000 -6.128 1.902 3.706
LXP H12 H H 0.000 -6.412 0.232 4.258
LXP O1 O OH1 0.000 -8.055 1.196 3.453
LXP HO1 H H 0.000 -8.346 1.530 4.313
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
LXP O7 n/a P START
LXP P O7 O5 .
LXP O8 P . .
LXP O6 P . .
LXP O5 P C5 .
LXP C5 O5 C4 .
LXP H51 C5 . .
LXP H52 C5 . .
LXP C4 C5 C3 .
LXP H4 C4 . .
LXP O4 C4 HO4 .
LXP HO4 O4 . .
LXP C3 C4 C2 .
LXP H3 C3 . .
LXP O3 C3 HO3 .
LXP HO3 O3 . .
LXP C2 C3 C1 .
LXP H2 C2 . .
LXP O2 C2 HO2 .
LXP HO2 O2 . .
LXP C1 C2 O1 .
LXP H11 C1 . .
LXP H12 C1 . .
LXP O1 C1 HO1 .
LXP HO1 O1 . 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
LXP O8 P deloc 1.510 0.020
LXP O6 P deloc 1.510 0.020
LXP P O7 deloc 1.510 0.020
LXP O5 P single 1.610 0.020
LXP C5 O5 single 1.426 0.020
LXP C4 C5 single 1.524 0.020
LXP H51 C5 single 1.092 0.020
LXP H52 C5 single 1.092 0.020
LXP O4 C4 single 1.432 0.020
LXP C3 C4 single 1.524 0.020
LXP H4 C4 single 1.099 0.020
LXP HO4 O4 single 0.967 0.020
LXP O3 C3 single 1.432 0.020
LXP C2 C3 single 1.524 0.020
LXP H3 C3 single 1.099 0.020
LXP HO3 O3 single 0.967 0.020
LXP O2 C2 single 1.432 0.020
LXP C1 C2 single 1.524 0.020
LXP H2 C2 single 1.099 0.020
LXP HO2 O2 single 0.967 0.020
LXP O1 C1 single 1.432 0.020
LXP H11 C1 single 1.092 0.020
LXP H12 C1 single 1.092 0.020
LXP 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
LXP O7 P O8 119.900 3.000
LXP O7 P O6 119.900 3.000
LXP O7 P O5 108.200 3.000
LXP O8 P O6 119.900 3.000
LXP O8 P O5 108.200 3.000
LXP O6 P O5 108.200 3.000
LXP P O5 C5 120.500 3.000
LXP O5 C5 H51 109.470 3.000
LXP O5 C5 H52 109.470 3.000
LXP O5 C5 C4 109.470 3.000
LXP H51 C5 H52 107.900 3.000
LXP H51 C5 C4 109.470 3.000
LXP H52 C5 C4 109.470 3.000
LXP C5 C4 H4 108.340 3.000
LXP C5 C4 O4 109.470 3.000
LXP C5 C4 C3 111.000 3.000
LXP H4 C4 O4 109.470 3.000
LXP H4 C4 C3 108.340 3.000
LXP O4 C4 C3 109.470 3.000
LXP C4 O4 HO4 109.470 3.000
LXP C4 C3 H3 108.340 3.000
LXP C4 C3 O3 109.470 3.000
LXP C4 C3 C2 111.000 3.000
LXP H3 C3 O3 109.470 3.000
LXP H3 C3 C2 108.340 3.000
LXP O3 C3 C2 109.470 3.000
LXP C3 O3 HO3 109.470 3.000
LXP C3 C2 H2 108.340 3.000
LXP C3 C2 O2 109.470 3.000
LXP C3 C2 C1 111.000 3.000
LXP H2 C2 O2 109.470 3.000
LXP H2 C2 C1 108.340 3.000
LXP O2 C2 C1 109.470 3.000
LXP C2 O2 HO2 109.470 3.000
LXP C2 C1 H11 109.470 3.000
LXP C2 C1 H12 109.470 3.000
LXP C2 C1 O1 109.470 3.000
LXP H11 C1 H12 107.900 3.000
LXP H11 C1 O1 109.470 3.000
LXP H12 C1 O1 109.470 3.000
LXP C1 O1 HO1 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
LXP var_1 O7 P O5 C5 -60.008 20.000 1
LXP var_2 P O5 C5 C4 -179.962 20.000 1
LXP var_3 O5 C5 C4 C3 -179.985 20.000 3
LXP var_4 C5 C4 O4 HO4 -60.017 20.000 1
LXP var_5 C5 C4 C3 C2 179.996 20.000 3
LXP var_6 C4 C3 O3 HO3 60.021 20.000 1
LXP var_7 C4 C3 C2 C1 -179.987 20.000 3
LXP var_8 C3 C2 O2 HO2 -59.990 20.000 1
LXP var_9 C3 C2 C1 O1 -179.993 20.000 3
LXP var_10 C2 C1 O1 HO1 179.994 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
LXP chir_01 C4 C5 O4 C3 positiv
LXP chir_02 C3 C4 O3 C2 negativ
LXP chir_03 C2 C3 O2 C1 positiv
# ------------------------------------------------------
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