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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
PRP PRP 'ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC A' non-polymer 30 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRP
#
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
PRP O3B O OP -0.666 0.000 0.000 0.000
PRP PB P P 0.000 0.155 0.512 -1.415
PRP O1B O OP -0.666 0.611 -0.617 -2.314
PRP O2B O OP -0.666 1.182 1.623 -1.440
PRP O3A O O2 0.000 -1.259 1.076 -1.940
PRP PA P P 0.000 -2.298 -0.151 -1.887
PRP O1A O OP -0.500 -2.413 -0.643 -0.493
PRP O2A O OP -0.500 -1.813 -1.247 -2.760
PRP O1 O O2 0.000 -3.741 0.345 -2.400
PRP C1 C CH1 0.000 -4.615 -0.783 -2.331
PRP H1 H H 0.000 -4.045 -1.715 -2.444
PRP O4 O O2 0.000 -5.338 -0.785 -1.082
PRP C4 C CH1 0.000 -6.397 0.185 -1.250
PRP H4 H H 0.000 -6.003 1.204 -1.134
PRP C3 C CH1 0.000 -6.903 -0.034 -2.693
PRP H3 H H 0.000 -7.771 -0.709 -2.698
PRP O3 O OH1 0.000 -7.238 1.215 -3.301
PRP HO3 H H 0.000 -7.525 1.062 -4.212
PRP C2 C CH1 0.000 -5.707 -0.686 -3.419
PRP H2 H H 0.000 -5.977 -1.687 -3.783
PRP O2 O OH1 0.000 -5.268 0.139 -4.500
PRP HO2 H H 0.000 -4.520 -0.284 -4.943
PRP C5 C CH2 0.000 -7.517 -0.069 -0.240
PRP H51 H H 0.000 -7.908 -1.080 -0.376
PRP H52 H H 0.000 -8.320 0.654 -0.398
PRP O5 O O2 0.000 -7.004 0.070 1.085
PRP P P P 0.000 -8.230 -0.208 2.092
PRP O1P O OP -0.666 -8.761 -1.607 1.864
PRP O2P O OP -0.666 -7.750 -0.077 3.521
PRP O3P O OP -0.666 -9.331 0.797 1.835
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
PRP O3B n/a PB START
PRP PB O3B O3A .
PRP O1B PB . .
PRP O2B PB . .
PRP O3A PB PA .
PRP PA O3A O1 .
PRP O1A PA . .
PRP O2A PA . .
PRP O1 PA C1 .
PRP C1 O1 O4 .
PRP H1 C1 . .
PRP O4 C1 C4 .
PRP C4 O4 C5 .
PRP H4 C4 . .
PRP C3 C4 C2 .
PRP H3 C3 . .
PRP O3 C3 HO3 .
PRP HO3 O3 . .
PRP C2 C3 O2 .
PRP H2 C2 . .
PRP O2 C2 HO2 .
PRP HO2 O2 . .
PRP C5 C4 O5 .
PRP H51 C5 . .
PRP H52 C5 . .
PRP O5 C5 P .
PRP P O5 O3P .
PRP O1P P . .
PRP O2P P . .
PRP O3P P . END
PRP 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
PRP C1 C2 single 1.524 0.020
PRP C1 O1 single 1.426 0.020
PRP O4 C1 single 1.426 0.020
PRP H1 C1 single 1.099 0.020
PRP C2 C3 single 1.524 0.020
PRP O2 C2 single 1.432 0.020
PRP H2 C2 single 1.099 0.020
PRP C3 C4 single 1.524 0.020
PRP O3 C3 single 1.432 0.020
PRP H3 C3 single 1.099 0.020
PRP C5 C4 single 1.524 0.020
PRP C4 O4 single 1.426 0.020
PRP H4 C4 single 1.099 0.020
PRP O5 C5 single 1.426 0.020
PRP H51 C5 single 1.092 0.020
PRP H52 C5 single 1.092 0.020
PRP O1 PA single 1.610 0.020
PRP HO2 O2 single 0.967 0.020
PRP HO3 O3 single 0.967 0.020
PRP P O5 single 1.610 0.020
PRP O1P P deloc 1.510 0.020
PRP O2P P deloc 1.510 0.020
PRP O3P P deloc 1.510 0.020
PRP O1A PA deloc 1.510 0.020
PRP O2A PA deloc 1.510 0.020
PRP PA O3A single 1.610 0.020
PRP O3A PB single 1.610 0.020
PRP O1B PB deloc 1.510 0.020
PRP O2B PB deloc 1.510 0.020
PRP PB O3B 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
PRP O3B PB O1B 119.900 3.000
PRP O3B PB O2B 119.900 3.000
PRP O3B PB O3A 108.200 3.000
PRP O1B PB O2B 119.900 3.000
PRP O1B PB O3A 108.200 3.000
PRP O2B PB O3A 108.200 3.000
PRP PB O3A PA 120.500 3.000
PRP O3A PA O1A 108.200 3.000
PRP O3A PA O2A 108.200 3.000
PRP O3A PA O1 102.600 3.000
PRP O1A PA O2A 119.900 3.000
PRP O1A PA O1 108.200 3.000
PRP O2A PA O1 108.200 3.000
PRP PA O1 C1 120.500 3.000
PRP O1 C1 H1 109.470 3.000
PRP O1 C1 O4 109.470 3.000
PRP O1 C1 C2 109.470 3.000
PRP H1 C1 O4 109.470 3.000
PRP H1 C1 C2 108.340 3.000
PRP O4 C1 C2 109.470 3.000
PRP C1 O4 C4 111.800 3.000
PRP O4 C4 H4 109.470 3.000
PRP O4 C4 C3 109.470 3.000
PRP O4 C4 C5 109.470 3.000
PRP H4 C4 C3 108.340 3.000
PRP H4 C4 C5 108.340 3.000
PRP C3 C4 C5 111.000 3.000
PRP C4 C3 H3 108.340 3.000
PRP C4 C3 O3 109.470 3.000
PRP C4 C3 C2 111.000 3.000
PRP H3 C3 O3 109.470 3.000
PRP H3 C3 C2 108.340 3.000
PRP O3 C3 C2 109.470 3.000
PRP C3 O3 HO3 109.470 3.000
PRP C3 C2 H2 108.340 3.000
PRP C3 C2 O2 109.470 3.000
PRP C3 C2 C1 111.000 3.000
PRP H2 C2 O2 109.470 3.000
PRP H2 C2 C1 108.340 3.000
PRP O2 C2 C1 109.470 3.000
PRP C2 O2 HO2 109.470 3.000
PRP C4 C5 H51 109.470 3.000
PRP C4 C5 H52 109.470 3.000
PRP C4 C5 O5 109.470 3.000
PRP H51 C5 H52 107.900 3.000
PRP H51 C5 O5 109.470 3.000
PRP H52 C5 O5 109.470 3.000
PRP C5 O5 P 120.500 3.000
PRP O5 P O1P 108.200 3.000
PRP O5 P O2P 108.200 3.000
PRP O5 P O3P 108.200 3.000
PRP O1P P O2P 119.900 3.000
PRP O1P P O3P 119.900 3.000
PRP O2P P 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
PRP var_1 O3B PB O3A PA -59.943 20.000 1
PRP var_2 PB O3A PA O1 179.976 20.000 1
PRP var_3 O3A PA O1 C1 179.948 20.000 1
PRP var_4 PA O1 C1 O4 94.512 20.000 1
PRP var_5 O1 C1 C2 C3 -90.000 20.000 3
PRP var_6 O1 C1 O4 C4 90.000 20.000 1
PRP var_7 C1 O4 C4 C5 150.000 20.000 1
PRP var_8 O4 C4 C3 C2 -30.000 20.000 3
PRP var_9 C4 C3 O3 HO3 178.154 20.000 1
PRP var_10 C4 C3 C2 O2 -120.000 20.000 3
PRP var_11 C3 C2 O2 HO2 -179.976 20.000 1
PRP var_12 O4 C4 C5 O5 61.463 20.000 3
PRP var_13 C4 C5 O5 P 179.983 20.000 1
PRP var_14 C5 O5 P O3P -60.006 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
PRP chir_01 C1 C2 O1 O4 negativ
PRP chir_02 C2 C1 C3 O2 negativ
PRP chir_03 C3 C2 C4 O3 negativ
PRP chir_04 C4 C3 C5 O4 negativ
# ------------------------------------------------------
|
