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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
XGP XGP '1-O-phosphono-beta-D-glucopyranose ' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XGP
#
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
XGP OP4 O OP -0.666 0.000 0.000 0.000
XGP P P P 0.000 -1.325 0.323 -0.655
XGP OP2 O OP -0.666 -1.344 -0.239 -2.060
XGP OP3 O OP -0.666 -1.508 1.824 -0.710
XGP OP1 O O2 0.000 -2.520 -0.332 0.201
XGP C1 C CH1 0.000 -3.887 -0.294 -0.214
XGP H1 H H 0.000 -3.936 -0.280 -1.312
XGP O5 O O2 0.000 -4.511 0.883 0.305
XGP C5 C CH1 0.000 -5.880 1.033 -0.075
XGP H5 H H 0.000 -5.955 1.065 -1.171
XGP C6 C CH2 0.000 -6.431 2.334 0.512
XGP H6 H H 0.000 -6.276 2.340 1.593
XGP H6A H H 0.000 -7.500 2.404 0.299
XGP O6 O OH1 0.000 -5.753 3.447 -0.075
XGP HO6 H H 0.000 -6.103 4.268 0.296
XGP C4 C CH1 0.000 -6.690 -0.151 0.460
XGP H4 H H 0.000 -6.648 -0.159 1.558
XGP O4 O OH1 0.000 -8.048 -0.033 0.034
XGP HO4 H H 0.000 -8.556 -0.784 0.369
XGP C3 C CH1 0.000 -6.093 -1.453 -0.083
XGP H3 H H 0.000 -6.181 -1.468 -1.179
XGP O3 O OH1 0.000 -6.797 -2.568 0.468
XGP HO3 H H 0.000 -6.415 -3.389 0.129
XGP C2 C CH1 0.000 -4.616 -1.532 0.315
XGP H2 H H 0.000 -4.532 -1.568 1.410
XGP O2 O OH1 0.000 -4.032 -2.707 -0.248
XGP HO2 H H 0.000 -3.098 -2.752 0.000
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
XGP OP4 n/a P START
XGP P OP4 OP1 .
XGP OP2 P . .
XGP OP3 P . .
XGP OP1 P C1 .
XGP C1 OP1 O5 .
XGP H1 C1 . .
XGP O5 C1 C5 .
XGP C5 O5 C4 .
XGP H5 C5 . .
XGP C6 C5 O6 .
XGP H6 C6 . .
XGP H6A C6 . .
XGP O6 C6 HO6 .
XGP HO6 O6 . .
XGP C4 C5 C3 .
XGP H4 C4 . .
XGP O4 C4 HO4 .
XGP HO4 O4 . .
XGP C3 C4 C2 .
XGP H3 C3 . .
XGP O3 C3 HO3 .
XGP HO3 O3 . .
XGP C2 C3 O2 .
XGP H2 C2 . .
XGP O2 C2 HO2 .
XGP HO2 O2 . END
XGP C1 C2 . 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
XGP OP2 P deloc 1.510 0.020
XGP OP1 P single 1.610 0.020
XGP OP3 P deloc 1.510 0.020
XGP P OP4 deloc 1.510 0.020
XGP O5 C1 single 1.426 0.020
XGP C1 OP1 single 1.426 0.020
XGP C1 C2 single 1.524 0.020
XGP H1 C1 single 1.099 0.020
XGP C2 C3 single 1.524 0.020
XGP O2 C2 single 1.432 0.020
XGP H2 C2 single 1.099 0.020
XGP HO2 O2 single 0.967 0.020
XGP C3 C4 single 1.524 0.020
XGP O3 C3 single 1.432 0.020
XGP H3 C3 single 1.099 0.020
XGP HO3 O3 single 0.967 0.020
XGP O4 C4 single 1.432 0.020
XGP C4 C5 single 1.524 0.020
XGP H4 C4 single 1.099 0.020
XGP HO4 O4 single 0.967 0.020
XGP C6 C5 single 1.524 0.020
XGP C5 O5 single 1.426 0.020
XGP H5 C5 single 1.099 0.020
XGP O6 C6 single 1.432 0.020
XGP H6 C6 single 1.092 0.020
XGP H6A C6 single 1.092 0.020
XGP HO6 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
XGP OP4 P OP2 119.900 3.000
XGP OP4 P OP3 119.900 3.000
XGP OP4 P OP1 108.200 3.000
XGP OP2 P OP3 119.900 3.000
XGP OP2 P OP1 108.200 3.000
XGP OP3 P OP1 108.200 3.000
XGP P OP1 C1 120.500 3.000
XGP OP1 C1 H1 109.470 3.000
XGP OP1 C1 O5 109.470 3.000
XGP OP1 C1 C2 109.470 3.000
XGP H1 C1 O5 109.470 3.000
XGP H1 C1 C2 108.340 3.000
XGP O5 C1 C2 109.470 3.000
XGP C1 O5 C5 111.800 3.000
XGP O5 C5 H5 109.470 3.000
XGP O5 C5 C6 109.470 3.000
XGP O5 C5 C4 109.470 3.000
XGP H5 C5 C6 108.340 3.000
XGP H5 C5 C4 108.340 3.000
XGP C6 C5 C4 111.000 3.000
XGP C5 C6 H6 109.470 3.000
XGP C5 C6 H6A 109.470 3.000
XGP C5 C6 O6 109.470 3.000
XGP H6 C6 H6A 107.900 3.000
XGP H6 C6 O6 109.470 3.000
XGP H6A C6 O6 109.470 3.000
XGP C6 O6 HO6 109.470 3.000
XGP C5 C4 H4 108.340 3.000
XGP C5 C4 O4 109.470 3.000
XGP C5 C4 C3 111.000 3.000
XGP H4 C4 O4 109.470 3.000
XGP H4 C4 C3 108.340 3.000
XGP O4 C4 C3 109.470 3.000
XGP C4 O4 HO4 109.470 3.000
XGP C4 C3 H3 108.340 3.000
XGP C4 C3 O3 109.470 3.000
XGP C4 C3 C2 111.000 3.000
XGP H3 C3 O3 109.470 3.000
XGP H3 C3 C2 108.340 3.000
XGP O3 C3 C2 109.470 3.000
XGP C3 O3 HO3 109.470 3.000
XGP C3 C2 H2 108.340 3.000
XGP C3 C2 O2 109.470 3.000
XGP C3 C2 C1 111.000 3.000
XGP H2 C2 O2 109.470 3.000
XGP H2 C2 C1 108.340 3.000
XGP O2 C2 C1 109.470 3.000
XGP C2 O2 HO2 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
XGP var_1 OP4 P OP1 C1 -175.014 20.000 1
XGP var_2 P OP1 C1 O5 -90.036 20.000 1
XGP var_3 OP1 C1 C2 C3 180.000 20.000 3
XGP var_4 OP1 C1 O5 C5 180.000 20.000 1
XGP var_5 C1 O5 C5 C4 60.000 20.000 1
XGP var_6 O5 C5 C6 O6 65.098 20.000 3
XGP var_7 C5 C6 O6 HO6 179.967 20.000 1
XGP var_8 O5 C5 C4 C3 -60.000 20.000 3
XGP var_9 C5 C4 O4 HO4 179.724 20.000 1
XGP var_10 C5 C4 C3 C2 60.000 20.000 3
XGP var_11 C4 C3 O3 HO3 -179.604 20.000 1
XGP var_12 C4 C3 C2 O2 180.000 20.000 3
XGP var_13 C3 C2 O2 HO2 179.685 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
XGP chir_01 C1 C2 O5 OP1 negativ
XGP chir_02 C2 C1 O2 C3 positiv
XGP chir_03 C3 C2 O3 C4 negativ
XGP chir_04 C4 C3 O4 C5 positiv
XGP chir_05 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
