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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
XDP XDP 'D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE' non-polymer 29 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XDP
#
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
XDP O6P O OP -0.666 0.000 0.000 0.000
XDP P2 P P 0.000 -0.638 0.982 0.958
XDP O4P O OP -0.666 -0.660 2.358 0.329
XDP O5P O OP -0.666 0.164 1.027 2.241
XDP O5 O O2 0.000 -2.144 0.515 1.281
XDP C5 C CH2 0.000 -2.846 0.493 0.037
XDP H51 H H 0.000 -2.358 -0.209 -0.643
XDP H52 H H 0.000 -2.836 1.492 -0.404
XDP C4 C CH1 0.000 -4.291 0.053 0.274
XDP H4 H H 0.000 -4.301 -0.952 0.717
XDP O4 O OH1 0.000 -4.929 0.972 1.163
XDP HO4 H H 0.000 -4.920 1.857 0.772
XDP C3 C CH1 0.000 -5.044 0.030 -1.058
XDP H3 H H 0.000 -4.554 -0.677 -1.742
XDP O3 O OH1 0.000 -5.030 1.336 -1.635
XDP HO3 H H 0.000 -5.462 1.958 -1.034
XDP C2 C CT 0.000 -6.489 -0.408 -0.821
XDP O21 O OH1 0.000 -6.501 -1.715 -0.243
XDP HO21 H H 0.000 -6.070 -2.337 -0.845
XDP O22 O OH1 0.000 -7.125 0.510 0.068
XDP HO22 H H 0.000 -7.116 1.394 -0.322
XDP C1 C CH2 0.000 -7.241 -0.433 -2.153
XDP H11 H H 0.000 -6.753 -1.135 -2.832
XDP H12 H H 0.000 -7.229 0.566 -2.594
XDP O1 O O2 0.000 -8.590 -0.842 -1.932
XDP P1 P P 0.000 -9.319 -0.845 -3.366
XDP O1P O OP -0.666 -8.610 -1.812 -4.289
XDP O2P O OP -0.666 -10.761 -1.272 -3.201
XDP O3P O OP -0.666 -9.270 0.546 -3.960
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
XDP O6P n/a P2 START
XDP P2 O6P O5 .
XDP O4P P2 . .
XDP O5P P2 . .
XDP O5 P2 C5 .
XDP C5 O5 C4 .
XDP H51 C5 . .
XDP H52 C5 . .
XDP C4 C5 C3 .
XDP H4 C4 . .
XDP O4 C4 HO4 .
XDP HO4 O4 . .
XDP C3 C4 C2 .
XDP H3 C3 . .
XDP O3 C3 HO3 .
XDP HO3 O3 . .
XDP C2 C3 C1 .
XDP O21 C2 HO21 .
XDP HO21 O21 . .
XDP O22 C2 HO22 .
XDP HO22 O22 . .
XDP C1 C2 O1 .
XDP H11 C1 . .
XDP H12 C1 . .
XDP O1 C1 P1 .
XDP P1 O1 O3P .
XDP O1P P1 . .
XDP O2P P1 . .
XDP O3P P1 . 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
XDP C1 C2 single 1.524 0.020
XDP O1 C1 single 1.426 0.020
XDP H11 C1 single 1.092 0.020
XDP H12 C1 single 1.092 0.020
XDP C2 C3 single 1.524 0.020
XDP O21 C2 single 1.432 0.020
XDP O22 C2 single 1.432 0.020
XDP C3 C4 single 1.524 0.020
XDP O3 C3 single 1.432 0.020
XDP H3 C3 single 1.099 0.020
XDP C4 C5 single 1.524 0.020
XDP O4 C4 single 1.432 0.020
XDP H4 C4 single 1.099 0.020
XDP C5 O5 single 1.426 0.020
XDP H51 C5 single 1.092 0.020
XDP H52 C5 single 1.092 0.020
XDP P1 O1 single 1.610 0.020
XDP HO21 O21 single 0.967 0.020
XDP HO22 O22 single 0.967 0.020
XDP HO3 O3 single 0.967 0.020
XDP HO4 O4 single 0.967 0.020
XDP O5 P2 single 1.610 0.020
XDP O1P P1 deloc 1.510 0.020
XDP O2P P1 deloc 1.510 0.020
XDP O3P P1 deloc 1.510 0.020
XDP O4P P2 deloc 1.510 0.020
XDP O5P P2 deloc 1.510 0.020
XDP P2 O6P deloc 1.510 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
XDP O6P P2 O4P 119.900 3.000
XDP O6P P2 O5P 119.900 3.000
XDP O6P P2 O5 108.200 3.000
XDP O4P P2 O5P 119.900 3.000
XDP O4P P2 O5 108.200 3.000
XDP O5P P2 O5 108.200 3.000
XDP P2 O5 C5 120.500 3.000
XDP O5 C5 H51 109.470 3.000
XDP O5 C5 H52 109.470 3.000
XDP O5 C5 C4 109.470 3.000
XDP H51 C5 H52 107.900 3.000
XDP H51 C5 C4 109.470 3.000
XDP H52 C5 C4 109.470 3.000
XDP C5 C4 H4 108.340 3.000
XDP C5 C4 O4 109.470 3.000
XDP C5 C4 C3 111.000 3.000
XDP H4 C4 O4 109.470 3.000
XDP H4 C4 C3 108.340 3.000
XDP O4 C4 C3 109.470 3.000
XDP C4 O4 HO4 109.470 3.000
XDP C4 C3 H3 108.340 3.000
XDP C4 C3 O3 109.470 3.000
XDP C4 C3 C2 111.000 3.000
XDP H3 C3 O3 109.470 3.000
XDP H3 C3 C2 108.340 3.000
XDP O3 C3 C2 109.470 3.000
XDP C3 O3 HO3 109.470 3.000
XDP C3 C2 O21 109.470 3.000
XDP C3 C2 O22 109.470 3.000
XDP C3 C2 C1 111.000 3.000
XDP O21 C2 O22 109.470 3.000
XDP O21 C2 C1 109.470 3.000
XDP O22 C2 C1 109.470 3.000
XDP C2 O21 HO21 109.470 3.000
XDP C2 O22 HO22 109.470 3.000
XDP C2 C1 H11 109.470 3.000
XDP C2 C1 H12 109.470 3.000
XDP C2 C1 O1 109.500 3.000
XDP H11 C1 H12 107.900 3.000
XDP H11 C1 O1 109.470 3.000
XDP H12 C1 O1 109.470 3.000
XDP C1 O1 P1 120.500 3.000
XDP O1 P1 O1P 108.200 3.000
XDP O1 P1 O2P 108.200 3.000
XDP O1 P1 O3P 108.200 3.000
XDP O1P P1 O2P 119.900 3.000
XDP O1P P1 O3P 119.900 3.000
XDP O2P P1 O3P 119.900 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
XDP var_1 O6P P2 O5 C5 -60.034 20.000 1
XDP var_2 P2 O5 C5 C4 179.958 20.000 1
XDP var_3 O5 C5 C4 C3 179.985 20.000 3
XDP var_4 C5 C4 O4 HO4 60.006 20.000 1
XDP var_5 C5 C4 C3 C2 -179.961 20.000 3
XDP var_6 C4 C3 O3 HO3 -60.119 20.000 1
XDP var_7 C4 C3 C2 C1 -179.961 20.000 1
XDP var_8 C3 C2 O21 HO21 -60.058 20.000 1
XDP var_9 C3 C2 O22 HO22 60.058 20.000 1
XDP var_10 C3 C2 C1 O1 -179.991 20.000 1
XDP var_11 C2 C1 O1 P1 179.992 20.000 1
XDP var_12 C1 O1 P1 O3P -59.967 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
XDP chir_01 C2 C1 C3 O21 positiv
XDP chir_02 C3 C2 C4 O3 positiv
XDP chir_03 C4 C3 C5 O4 negativ
# ------------------------------------------------------
|
