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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
P6P P6P '6-O-phosphono-alpha-D-fructofuranose' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P6P
#
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
P6P O3P O OP -0.666 0.000 0.000 0.000
P6P P P P 0.000 -0.599 0.200 -1.375
P6P O1P O OP -0.666 -0.111 -0.892 -2.301
P6P O2P O OP -0.666 -0.178 1.548 -1.918
P6P O6 O O2 0.000 -2.205 0.140 -1.274
P6P C6 C CH2 0.000 -2.961 0.975 -0.396
P6P H6 H H 0.000 -2.780 2.022 -0.646
P6P H6A H H 0.000 -2.654 0.789 0.635
P6P C5 C CH1 0.000 -4.451 0.662 -0.551
P6P H5 H H 0.000 -4.746 0.719 -1.608
P6P C4 C CH1 0.000 -5.297 1.638 0.297
P6P H4 H H 0.000 -4.701 2.042 1.127
P6P O4 O OH1 0.000 -5.805 2.695 -0.518
P6P HO4 H H 0.000 -6.381 3.261 0.014
P6P C3 C CH1 0.000 -6.453 0.764 0.832
P6P H3 H H 0.000 -7.420 1.143 0.473
P6P O3 O OH1 0.000 -6.431 0.722 2.261
P6P HO3 H H 0.000 -6.611 1.605 2.612
P6P O5 O O2 0.000 -4.748 -0.648 -0.017
P6P C2 C CT 0.000 -6.168 -0.637 0.246
P6P O2 O OH1 0.000 -6.900 -0.826 -0.967
P6P HO2 H H 0.000 -6.694 -1.696 -1.334
P6P C1 C CH2 0.000 -6.531 -1.724 1.261
P6P H1 H H 0.000 -7.598 -1.667 1.488
P6P H1A H H 0.000 -5.956 -1.572 2.176
P6P O1 O OH1 0.000 -6.227 -3.007 0.713
P6P HO1 H H 0.000 -6.457 -3.693 1.354
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
P6P O3P n/a P START
P6P P O3P O6 .
P6P O1P P . .
P6P O2P P . .
P6P O6 P C6 .
P6P C6 O6 C5 .
P6P H6 C6 . .
P6P H6A C6 . .
P6P C5 C6 O5 .
P6P H5 C5 . .
P6P C4 C5 C3 .
P6P H4 C4 . .
P6P O4 C4 HO4 .
P6P HO4 O4 . .
P6P C3 C4 O3 .
P6P H3 C3 . .
P6P O3 C3 HO3 .
P6P HO3 O3 . .
P6P O5 C5 C2 .
P6P C2 O5 C1 .
P6P O2 C2 HO2 .
P6P HO2 O2 . .
P6P C1 C2 O1 .
P6P H1 C1 . .
P6P H1A C1 . .
P6P O1 C1 HO1 .
P6P HO1 O1 . END
P6P 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
P6P P O3P deloc 1.510 0.020
P6P O6 P single 1.610 0.020
P6P O1P P deloc 1.510 0.020
P6P O2P P deloc 1.510 0.020
P6P C1 C2 single 1.524 0.020
P6P O1 C1 single 1.432 0.020
P6P H1 C1 single 1.092 0.020
P6P H1A C1 single 1.092 0.020
P6P HO1 O1 single 0.967 0.020
P6P C2 C3 single 1.524 0.020
P6P O2 C2 single 1.432 0.020
P6P C2 O5 single 1.426 0.020
P6P HO2 O2 single 0.967 0.020
P6P C3 C4 single 1.524 0.020
P6P O3 C3 single 1.432 0.020
P6P H3 C3 single 1.099 0.020
P6P HO3 O3 single 0.967 0.020
P6P O4 C4 single 1.432 0.020
P6P C4 C5 single 1.524 0.020
P6P H4 C4 single 1.099 0.020
P6P HO4 O4 single 0.967 0.020
P6P C5 C6 single 1.524 0.020
P6P O5 C5 single 1.426 0.020
P6P H5 C5 single 1.099 0.020
P6P C6 O6 single 1.426 0.020
P6P H6 C6 single 1.092 0.020
P6P H6A C6 single 1.092 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
P6P O3P P O1P 119.900 3.000
P6P O3P P O2P 119.900 3.000
P6P O3P P O6 108.200 3.000
P6P O1P P O2P 119.900 3.000
P6P O1P P O6 108.200 3.000
P6P O2P P O6 108.200 3.000
P6P P O6 C6 120.500 3.000
P6P O6 C6 H6 109.470 3.000
P6P O6 C6 H6A 109.470 3.000
P6P O6 C6 C5 109.470 3.000
P6P H6 C6 H6A 107.900 3.000
P6P H6 C6 C5 109.470 3.000
P6P H6A C6 C5 109.470 3.000
P6P C6 C5 H5 108.340 3.000
P6P C6 C5 C4 111.000 3.000
P6P C6 C5 O5 109.470 3.000
P6P H5 C5 C4 108.340 3.000
P6P H5 C5 O5 109.470 3.000
P6P C4 C5 O5 109.470 3.000
P6P C5 C4 H4 108.340 3.000
P6P C5 C4 O4 109.470 3.000
P6P C5 C4 C3 111.000 3.000
P6P H4 C4 O4 109.470 3.000
P6P H4 C4 C3 108.340 3.000
P6P O4 C4 C3 109.470 3.000
P6P C4 O4 HO4 109.470 3.000
P6P C4 C3 H3 108.340 3.000
P6P C4 C3 O3 109.470 3.000
P6P C4 C3 C2 111.000 3.000
P6P H3 C3 O3 109.470 3.000
P6P H3 C3 C2 108.340 3.000
P6P O3 C3 C2 109.470 3.000
P6P C3 O3 HO3 109.470 3.000
P6P C5 O5 C2 111.800 3.000
P6P O5 C2 O2 109.470 3.000
P6P O5 C2 C1 109.470 3.000
P6P O5 C2 C3 109.470 3.000
P6P O2 C2 C1 109.470 3.000
P6P O2 C2 C3 109.470 3.000
P6P C1 C2 C3 111.000 3.000
P6P C2 O2 HO2 109.470 3.000
P6P C2 C1 H1 109.470 3.000
P6P C2 C1 H1A 109.470 3.000
P6P C2 C1 O1 109.470 3.000
P6P H1 C1 H1A 107.900 3.000
P6P H1 C1 O1 109.470 3.000
P6P H1A C1 O1 109.470 3.000
P6P 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
P6P var_1 O3P P O6 C6 55.028 20.000 1
P6P var_2 P O6 C6 C5 179.980 20.000 1
P6P var_3 O6 C6 C5 O5 69.483 20.000 3
P6P var_4 C6 C5 C4 C3 -150.000 20.000 3
P6P var_5 C5 C4 O4 HO4 176.056 20.000 1
P6P var_6 C5 C4 C3 O3 120.000 20.000 3
P6P var_7 C4 C3 O3 HO3 65.327 20.000 1
P6P var_8 C6 C5 O5 C2 150.000 20.000 1
P6P var_9 C5 O5 C2 C1 -150.000 20.000 1
P6P var_10 O5 C2 C3 C4 30.000 20.000 1
P6P var_11 O5 C2 O2 HO2 62.938 20.000 1
P6P var_12 O5 C2 C1 O1 -62.913 20.000 1
P6P var_13 C2 C1 O1 HO1 -179.998 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
P6P chir_01 C2 C1 O2 C3 negativ
P6P chir_02 C3 C2 O3 C4 negativ
P6P chir_03 C4 C3 O4 C5 positiv
P6P chir_04 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
