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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
DXP DXP '1-DEOXY-D-XYLULOSE-5-PHOSPHATE ' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXP
#
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
DXP O3P O OP -0.666 0.000 0.000 0.000
DXP P P P 0.000 -0.358 0.597 1.344
DXP O2P O OP -0.666 0.480 1.833 1.584
DXP O1P O OP -0.666 -0.086 -0.417 2.433
DXP O5 O O2 0.000 -1.917 0.993 1.356
DXP C5 C CH2 0.000 -2.652 -0.210 1.124
DXP H51 H H 0.000 -2.427 -0.931 1.913
DXP H52 H H 0.000 -2.366 -0.629 0.157
DXP C4 C CH1 0.000 -4.150 0.098 1.124
DXP HC4 H H 0.000 -4.436 0.520 2.098
DXP O4 O OH1 0.000 -4.442 1.041 0.092
DXP HO4 H H 0.000 -4.189 0.669 -0.764
DXP C3 C CH1 0.000 -4.936 -1.189 0.875
DXP HC3 H H 0.000 -4.712 -1.914 1.670
DXP O3 O OH1 0.000 -4.563 -1.739 -0.388
DXP HO3 H H 0.000 -4.761 -1.101 -1.087
DXP C2 C C 0.000 -6.412 -0.886 0.875
DXP O2 O O 0.000 -6.967 -0.588 -0.154
DXP C1 C CH3 0.000 -7.196 -0.954 2.161
DXP HC13 H H 0.000 -7.137 -1.934 2.561
DXP HC12 H H 0.000 -6.794 -0.265 2.859
DXP HC11 H H 0.000 -8.210 -0.712 1.972
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
DXP O3P n/a P START
DXP P O3P O5 .
DXP O2P P . .
DXP O1P P . .
DXP O5 P C5 .
DXP C5 O5 C4 .
DXP H51 C5 . .
DXP H52 C5 . .
DXP C4 C5 C3 .
DXP HC4 C4 . .
DXP O4 C4 HO4 .
DXP HO4 O4 . .
DXP C3 C4 C2 .
DXP HC3 C3 . .
DXP O3 C3 HO3 .
DXP HO3 O3 . .
DXP C2 C3 C1 .
DXP O2 C2 . .
DXP C1 C2 HC11 .
DXP HC13 C1 . .
DXP HC12 C1 . .
DXP HC11 C1 . 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
DXP C1 C2 single 1.500 0.020
DXP HC11 C1 single 1.059 0.020
DXP HC12 C1 single 1.059 0.020
DXP HC13 C1 single 1.059 0.020
DXP C2 C3 single 1.500 0.020
DXP O2 C2 double 1.220 0.020
DXP C3 C4 single 1.524 0.020
DXP O3 C3 single 1.432 0.020
DXP HC3 C3 single 1.099 0.020
DXP C4 C5 single 1.524 0.020
DXP O4 C4 single 1.432 0.020
DXP HC4 C4 single 1.099 0.020
DXP C5 O5 single 1.426 0.020
DXP H51 C5 single 1.092 0.020
DXP H52 C5 single 1.092 0.020
DXP HO3 O3 single 0.967 0.020
DXP HO4 O4 single 0.967 0.020
DXP O5 P single 1.610 0.020
DXP O2P P deloc 1.510 0.020
DXP O1P P deloc 1.510 0.020
DXP P O3P 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
DXP O3P P O2P 119.900 3.000
DXP O3P P O1P 119.900 3.000
DXP O3P P O5 108.200 3.000
DXP O2P P O1P 119.900 3.000
DXP O2P P O5 108.200 3.000
DXP O1P P O5 108.200 3.000
DXP P O5 C5 120.500 3.000
DXP O5 C5 H51 109.470 3.000
DXP O5 C5 H52 109.470 3.000
DXP O5 C5 C4 109.470 3.000
DXP H51 C5 H52 107.900 3.000
DXP H51 C5 C4 109.470 3.000
DXP H52 C5 C4 109.470 3.000
DXP C5 C4 HC4 108.340 3.000
DXP C5 C4 O4 109.470 3.000
DXP C5 C4 C3 111.000 3.000
DXP HC4 C4 O4 109.470 3.000
DXP HC4 C4 C3 108.340 3.000
DXP O4 C4 C3 109.470 3.000
DXP C4 O4 HO4 109.470 3.000
DXP C4 C3 HC3 108.340 3.000
DXP C4 C3 O3 109.470 3.000
DXP C4 C3 C2 109.470 3.000
DXP HC3 C3 O3 109.470 3.000
DXP HC3 C3 C2 108.810 3.000
DXP O3 C3 C2 109.470 3.000
DXP C3 O3 HO3 109.470 3.000
DXP C3 C2 O2 120.500 3.000
DXP C3 C2 C1 120.000 3.000
DXP O2 C2 C1 123.000 3.000
DXP C2 C1 HC13 109.470 3.000
DXP C2 C1 HC12 109.470 3.000
DXP C2 C1 HC11 109.470 3.000
DXP HC13 C1 HC12 109.470 3.000
DXP HC13 C1 HC11 109.470 3.000
DXP HC12 C1 HC11 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
DXP var_1 O3P P O5 C5 59.989 20.000 1
DXP var_2 P O5 C5 C4 179.952 20.000 1
DXP var_3 O5 C5 C4 C3 179.975 20.000 3
DXP var_4 C5 C4 O4 HO4 59.961 20.000 1
DXP var_5 C5 C4 C3 C2 -179.974 20.000 3
DXP var_6 C4 C3 O3 HO3 -60.051 20.000 1
DXP var_7 C4 C3 C2 C1 -89.959 20.000 3
DXP var_8 C3 C2 C1 HC11 -179.993 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
DXP chir_01 C3 C2 C4 O3 positiv
DXP chir_02 C4 C3 C5 O4 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
DXP plan-1 C2 0.020
DXP plan-1 C1 0.000
DXP plan-1 C3 0.000
DXP plan-1 O2 0.000
# ------------------------------------------------------
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