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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
PRX PRX '. ' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRX
#
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
PRX O2P O OP -0.500 0.000 0.000 0.000
PRX P P P 0.000 -0.873 0.121 -1.192
PRX O1P O OP -0.500 -1.114 -1.225 -1.766
PRX O3P O O2 0.000 -0.154 1.052 -2.290
PRX C1P C CH2 0.000 1.080 0.416 -2.627
PRX H1P1 H H 0.000 0.879 -0.578 -3.032
PRX H1P2 H H 0.000 1.698 0.325 -1.732
PRX C2P C CH2 0.000 1.817 1.255 -3.674
PRX H2P1 H H 0.000 2.018 2.249 -3.268
PRX H2P2 H H 0.000 1.197 1.347 -4.568
PRX C3P C CH3 0.000 3.138 0.573 -4.035
PRX H3P3 H H 0.000 3.741 0.482 -3.167
PRX H3P2 H H 0.000 2.946 -0.392 -4.430
PRX H3P1 H H 0.000 3.652 1.152 -4.759
PRX "O5'" O O2 0.000 -2.278 0.781 -0.765
PRX "C5'" C CH2 0.000 -2.864 -0.087 0.208
PRX "H5'1" H H 0.000 -2.197 -0.171 1.068
PRX "H5'2" H H 0.000 -3.016 -1.075 -0.232
PRX "C4'" C CH1 0.000 -4.209 0.485 0.658
PRX "H4'" H H 0.000 -4.064 1.484 1.091
PRX "C3'" C CH1 0.000 -4.853 -0.448 1.701
PRX "H3'" H H 0.000 -4.231 -1.342 1.853
PRX "O3'" O OH1 0.000 -5.053 0.236 2.939
PRX H2 H H 0.000 -5.511 -0.347 3.559
PRX "C2'" C CH1 0.000 -6.215 -0.836 1.067
PRX H1 H H 0.000 -6.149 -1.810 0.562
PRX "O2'" O OH1 0.000 -7.249 -0.843 2.053
PRX "H2'" H H 0.000 -7.092 -1.563 2.679
PRX "O4'" O O2 0.000 -5.106 0.564 -0.462
PRX "C1'" C CH1 0.000 -6.434 0.305 0.043
PRX "H1'" H H 0.000 -6.839 1.197 0.540
PRX N9 N NR5 0.000 -7.321 -0.130 -1.037
PRX C4 C CR56 0.000 -8.679 0.048 -1.093
PRX N3 N NRD6 0.000 -9.585 0.619 -0.306
PRX C2 C CR16 0.000 -10.856 0.639 -0.647
PRX H3 H H 0.000 -11.568 1.109 0.020
PRX N1 N NRD6 0.000 -11.295 0.108 -1.774
PRX C6 C CR6 0.000 -10.463 -0.479 -2.627
PRX N6 N NH2 0.000 -10.932 -1.034 -3.805
PRX HN62 H H 0.000 -10.293 -1.483 -4.454
PRX HN61 H H 0.000 -11.921 -0.999 -4.034
PRX C5 C CR56 0.000 -9.097 -0.525 -2.307
PRX N7 N NRD5 0.000 -7.991 -1.024 -2.912
PRX C8 C CR15 0.000 -6.949 -0.792 -2.169
PRX H8 H H 0.000 -5.935 -1.083 -2.413
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
PRX O2P n/a P START
PRX P O2P "O5'" .
PRX O1P P . .
PRX O3P P C1P .
PRX C1P O3P C2P .
PRX H1P1 C1P . .
PRX H1P2 C1P . .
PRX C2P C1P C3P .
PRX H2P1 C2P . .
PRX H2P2 C2P . .
PRX C3P C2P H3P1 .
PRX H3P3 C3P . .
PRX H3P2 C3P . .
PRX H3P1 C3P . .
PRX "O5'" P "C5'" .
PRX "C5'" "O5'" "C4'" .
PRX "H5'1" "C5'" . .
PRX "H5'2" "C5'" . .
PRX "C4'" "C5'" "O4'" .
PRX "H4'" "C4'" . .
PRX "C3'" "C4'" "C2'" .
PRX "H3'" "C3'" . .
PRX "O3'" "C3'" H2 .
PRX H2 "O3'" . .
PRX "C2'" "C3'" "O2'" .
PRX H1 "C2'" . .
PRX "O2'" "C2'" "H2'" .
PRX "H2'" "O2'" . .
PRX "O4'" "C4'" "C1'" .
PRX "C1'" "O4'" N9 .
PRX "H1'" "C1'" . .
PRX N9 "C1'" C4 .
PRX C4 N9 N3 .
PRX N3 C4 C2 .
PRX C2 N3 N1 .
PRX H3 C2 . .
PRX N1 C2 C6 .
PRX C6 N1 C5 .
PRX N6 C6 HN61 .
PRX HN62 N6 . .
PRX HN61 N6 . .
PRX C5 C6 N7 .
PRX N7 C5 C8 .
PRX C8 N7 H8 .
PRX H8 C8 . END
PRX "C2'" "C1'" . ADD
PRX N9 C8 . ADD
PRX C5 C4 . 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
PRX "O2'" "C2'" single 1.432 0.020
PRX "H2'" "O2'" single 0.967 0.020
PRX "C2'" "C1'" single 1.524 0.020
PRX "C2'" "C3'" single 1.524 0.020
PRX H1 "C2'" single 1.099 0.020
PRX "C1'" "O4'" single 1.426 0.020
PRX N9 "C1'" single 1.485 0.020
PRX "H1'" "C1'" single 1.099 0.020
PRX "O4'" "C4'" single 1.426 0.020
PRX "C4'" "C5'" single 1.524 0.020
PRX "C3'" "C4'" single 1.524 0.020
PRX "H4'" "C4'" single 1.099 0.020
PRX "C5'" "O5'" single 1.426 0.020
PRX "H5'1" "C5'" single 1.092 0.020
PRX "H5'2" "C5'" single 1.092 0.020
PRX "O5'" P single 1.610 0.020
PRX O1P P deloc 1.510 0.020
PRX P O2P deloc 1.510 0.020
PRX O3P P single 1.610 0.020
PRX C1P O3P single 1.426 0.020
PRX C2P C1P single 1.524 0.020
PRX H1P1 C1P single 1.092 0.020
PRX H1P2 C1P single 1.092 0.020
PRX C3P C2P single 1.513 0.020
PRX H2P1 C2P single 1.092 0.020
PRX H2P2 C2P single 1.092 0.020
PRX H3P1 C3P single 1.059 0.020
PRX H3P2 C3P single 1.059 0.020
PRX H3P3 C3P single 1.059 0.020
PRX "O3'" "C3'" single 1.432 0.020
PRX "H3'" "C3'" single 1.099 0.020
PRX H2 "O3'" single 0.967 0.020
PRX N9 C8 single 1.337 0.020
PRX C4 N9 single 1.337 0.020
PRX C8 N7 double 1.350 0.020
PRX H8 C8 single 1.083 0.020
PRX N7 C5 single 1.350 0.020
PRX C5 C4 double 1.490 0.020
PRX C5 C6 single 1.490 0.020
PRX N3 C4 single 1.355 0.020
PRX C2 N3 double 1.337 0.020
PRX N1 C2 single 1.337 0.020
PRX H3 C2 single 1.083 0.020
PRX C6 N1 double 1.350 0.020
PRX N6 C6 single 1.355 0.020
PRX HN61 N6 single 1.010 0.020
PRX HN62 N6 single 1.010 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
PRX O2P P O1P 119.900 3.000
PRX O2P P O3P 108.200 3.000
PRX O2P P "O5'" 108.200 3.000
PRX O1P P O3P 108.200 3.000
PRX O1P P "O5'" 108.200 3.000
PRX O3P P "O5'" 102.600 3.000
PRX P O3P C1P 120.500 3.000
PRX O3P C1P H1P1 109.470 3.000
PRX O3P C1P H1P2 109.470 3.000
PRX O3P C1P C2P 109.470 3.000
PRX H1P1 C1P H1P2 107.900 3.000
PRX H1P1 C1P C2P 109.470 3.000
PRX H1P2 C1P C2P 109.470 3.000
PRX C1P C2P H2P1 109.470 3.000
PRX C1P C2P H2P2 109.470 3.000
PRX C1P C2P C3P 111.000 3.000
PRX H2P1 C2P H2P2 107.900 3.000
PRX H2P1 C2P C3P 109.470 3.000
PRX H2P2 C2P C3P 109.470 3.000
PRX C2P C3P H3P3 109.470 3.000
PRX C2P C3P H3P2 109.470 3.000
PRX C2P C3P H3P1 109.470 3.000
PRX H3P3 C3P H3P2 109.470 3.000
PRX H3P3 C3P H3P1 109.470 3.000
PRX H3P2 C3P H3P1 109.470 3.000
PRX P "O5'" "C5'" 120.500 3.000
PRX "O5'" "C5'" "H5'1" 109.470 3.000
PRX "O5'" "C5'" "H5'2" 109.470 3.000
PRX "O5'" "C5'" "C4'" 109.470 3.000
PRX "H5'1" "C5'" "H5'2" 107.900 3.000
PRX "H5'1" "C5'" "C4'" 109.470 3.000
PRX "H5'2" "C5'" "C4'" 109.470 3.000
PRX "C5'" "C4'" "H4'" 108.340 3.000
PRX "C5'" "C4'" "C3'" 111.000 3.000
PRX "C5'" "C4'" "O4'" 109.470 3.000
PRX "H4'" "C4'" "C3'" 108.340 3.000
PRX "H4'" "C4'" "O4'" 109.470 3.000
PRX "C3'" "C4'" "O4'" 109.470 3.000
PRX "C4'" "C3'" "H3'" 108.340 3.000
PRX "C4'" "C3'" "O3'" 109.470 3.000
PRX "C4'" "C3'" "C2'" 111.000 3.000
PRX "H3'" "C3'" "O3'" 109.470 3.000
PRX "H3'" "C3'" "C2'" 108.340 3.000
PRX "O3'" "C3'" "C2'" 109.470 3.000
PRX "C3'" "O3'" H2 109.470 3.000
PRX "C3'" "C2'" H1 108.340 3.000
PRX "C3'" "C2'" "O2'" 109.470 3.000
PRX "C3'" "C2'" "C1'" 111.000 3.000
PRX H1 "C2'" "O2'" 109.470 3.000
PRX H1 "C2'" "C1'" 108.340 3.000
PRX "O2'" "C2'" "C1'" 109.470 3.000
PRX "C2'" "O2'" "H2'" 109.470 3.000
PRX "C4'" "O4'" "C1'" 111.800 3.000
PRX "O4'" "C1'" "H1'" 109.470 3.000
PRX "O4'" "C1'" N9 109.470 3.000
PRX "O4'" "C1'" "C2'" 109.470 3.000
PRX "H1'" "C1'" N9 109.470 3.000
PRX "H1'" "C1'" "C2'" 108.340 3.000
PRX N9 "C1'" "C2'" 109.470 3.000
PRX "C1'" N9 C4 126.000 3.000
PRX "C1'" N9 C8 126.000 3.000
PRX C4 N9 C8 108.000 3.000
PRX N9 C4 N3 132.000 3.000
PRX N9 C4 C5 108.000 3.000
PRX N3 C4 C5 120.000 3.000
PRX C4 N3 C2 120.000 3.000
PRX N3 C2 H3 120.000 3.000
PRX N3 C2 N1 120.000 3.000
PRX H3 C2 N1 120.000 3.000
PRX C2 N1 C6 120.000 3.000
PRX N1 C6 N6 120.000 3.000
PRX N1 C6 C5 120.000 3.000
PRX N6 C6 C5 120.000 3.000
PRX C6 N6 HN62 120.000 3.000
PRX C6 N6 HN61 120.000 3.000
PRX HN62 N6 HN61 120.000 3.000
PRX C6 C5 N7 132.000 3.000
PRX C6 C5 C4 120.000 3.000
PRX N7 C5 C4 108.000 3.000
PRX C5 N7 C8 108.000 3.000
PRX N7 C8 H8 126.000 3.000
PRX N7 C8 N9 108.000 3.000
PRX H8 C8 N9 126.000 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
PRX var_1 O2P P O3P C1P 59.958 20.000 1
PRX var_2 P O3P C1P C2P 179.961 20.000 1
PRX var_3 O3P C1P C2P C3P -179.958 20.000 3
PRX var_4 C1P C2P C3P H3P1 -179.937 20.000 3
PRX var_5 O2P P "O5'" "C5'" -59.945 20.000 1
PRX var_6 P "O5'" "C5'" "C4'" -179.958 20.000 1
PRX var_7 "O5'" "C5'" "C4'" "O4'" 61.583 20.000 3
PRX var_8 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
PRX var_9 "C4'" "C3'" "O3'" H2 176.134 20.000 1
PRX var_10 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
PRX var_11 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
PRX var_12 "C3'" "C2'" "O2'" "H2'" -67.386 20.000 1
PRX var_13 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PRX var_14 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
PRX var_15 "O4'" "C1'" N9 C4 -151.759 20.000 1
PRX CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
PRX CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
PRX CONST_3 N9 C4 N3 C2 180.000 0.000 0
PRX CONST_4 C4 N3 C2 N1 0.000 0.000 0
PRX CONST_5 N3 C2 N1 C6 0.000 0.000 0
PRX CONST_6 C2 N1 C6 C5 0.000 0.000 0
PRX CONST_7 N1 C6 N6 HN61 0.083 0.000 0
PRX CONST_8 N1 C6 C5 N7 180.000 0.000 0
PRX CONST_9 C6 C5 C4 N9 180.000 0.000 0
PRX CONST_10 C6 C5 N7 C8 180.000 0.000 0
PRX CONST_11 C5 N7 C8 N9 0.000 0.000 0
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
PRX chir_01 "C2'" "O2'" "C1'" "C3'" negativ
PRX chir_02 "C1'" "C2'" "O4'" N9 negativ
PRX chir_03 "C4'" "O4'" "C5'" "C3'" positiv
PRX chir_04 "C3'" "C2'" "C4'" "O3'" 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
PRX plan-1 N9 0.020
PRX plan-1 "C1'" 0.020
PRX plan-1 C8 0.020
PRX plan-1 C4 0.020
PRX plan-1 N7 0.020
PRX plan-1 H8 0.020
PRX plan-1 C5 0.020
PRX plan-1 C6 0.020
PRX plan-1 N3 0.020
PRX plan-1 C2 0.020
PRX plan-1 N1 0.020
PRX plan-1 H3 0.020
PRX plan-1 N6 0.020
PRX plan-1 HN62 0.020
PRX plan-1 HN61 0.020
PRX plan-2 N6 0.020
PRX plan-2 C6 0.020
PRX plan-2 HN61 0.020
PRX plan-2 HN62 0.020
# ------------------------------------------------------
|
