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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
PRH PRH '6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOS' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRH
#
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
PRH "O5'" O OH1 0.000 0.000 0.000 0.000
PRH "HO5'" H H 0.000 0.765 0.319 -0.497
PRH "C5'" C CH2 0.000 -0.753 -0.901 -0.814
PRH "H5'1" H H 0.000 -0.123 -1.747 -1.098
PRH "H5'2" H H 0.000 -1.091 -0.383 -1.713
PRH "C4'" C CH1 0.000 -1.965 -1.407 -0.028
PRH "H4'" H H 0.000 -1.637 -1.839 0.928
PRH "C3'" C CH1 0.000 -2.717 -2.469 -0.853
PRH "H3'" H H 0.000 -2.249 -2.592 -1.840
PRH "O3'" O OH1 0.000 -2.754 -3.718 -0.159
PRH "HO3'" H H 0.000 -1.856 -4.066 -0.075
PRH "C2'" C CH1 0.000 -4.147 -1.887 -1.000
PRH "H2'" H H 0.000 -4.265 -1.374 -1.964
PRH "O2'" O OH1 0.000 -5.133 -2.912 -0.844
PRH "HO2'" H H 0.000 -5.076 -3.528 -1.586
PRH "O4'" O O2 0.000 -2.877 -0.323 0.213
PRH "C1'" C CH1 0.000 -4.209 -0.878 0.175
PRH "H1'" H H 0.000 -4.440 -1.395 1.117
PRH N9 N NR5 0.000 -5.197 0.170 -0.092
PRH C4 C CR56 0.000 -6.522 0.138 0.224
PRH N3 N NRD6 0.000 -7.277 -0.808 0.855
PRH C2 C CR16 0.000 -8.578 -0.689 0.822
PRH H2 H H 0.000 -9.185 -1.419 1.343
PRH C8 C CR15 0.000 -4.968 1.364 -0.713
PRH H8 H H 0.000 -4.012 1.701 -1.094
PRH N7 N NR15 1.000 -6.092 2.036 -0.771
PRH HN7 H H 0.000 -6.207 2.980 -1.193
PRH C5 C CR56 0.000 -7.058 1.326 -0.209
PRH C6 C CH1 0.000 -8.524 1.631 -0.015
PRH H6 H H 0.000 -8.921 2.154 -0.897
PRH O6 O OH1 0.000 -8.708 2.431 1.154
PRH HO6 H H 0.000 -9.649 2.621 1.269
PRH N1 N NR16 0.000 -9.199 0.330 0.148
PRH HN1 H H 0.000 -10.148 0.185 -0.250
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
PRH "O5'" n/a "C5'" START
PRH "HO5'" "O5'" . .
PRH "C5'" "O5'" "C4'" .
PRH "H5'1" "C5'" . .
PRH "H5'2" "C5'" . .
PRH "C4'" "C5'" "O4'" .
PRH "H4'" "C4'" . .
PRH "C3'" "C4'" "C2'" .
PRH "H3'" "C3'" . .
PRH "O3'" "C3'" "HO3'" .
PRH "HO3'" "O3'" . .
PRH "C2'" "C3'" "O2'" .
PRH "H2'" "C2'" . .
PRH "O2'" "C2'" "HO2'" .
PRH "HO2'" "O2'" . .
PRH "O4'" "C4'" "C1'" .
PRH "C1'" "O4'" N9 .
PRH "H1'" "C1'" . .
PRH N9 "C1'" C8 .
PRH C4 N9 N3 .
PRH N3 C4 C2 .
PRH C2 N3 H2 .
PRH H2 C2 . .
PRH C8 N9 N7 .
PRH H8 C8 . .
PRH N7 C8 C5 .
PRH HN7 N7 . .
PRH C5 N7 C6 .
PRH C6 C5 N1 .
PRH H6 C6 . .
PRH O6 C6 HO6 .
PRH HO6 O6 . .
PRH N1 C6 HN1 .
PRH HN1 N1 . END
PRH N1 C2 . ADD
PRH C4 C5 . ADD
PRH "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
PRH N1 C2 single 1.337 0.020
PRH N1 C6 single 1.465 0.020
PRH HN1 N1 single 1.040 0.020
PRH C2 N3 double 1.337 0.020
PRH H2 C2 single 1.083 0.020
PRH N3 C4 single 1.355 0.020
PRH C4 C5 double 1.490 0.020
PRH C4 N9 single 1.337 0.020
PRH C6 C5 single 1.460 0.020
PRH C5 N7 single 1.340 0.020
PRH O6 C6 single 1.432 0.020
PRH H6 C6 single 1.099 0.020
PRH HO6 O6 single 0.967 0.020
PRH N7 C8 double 1.350 0.020
PRH HN7 N7 single 1.040 0.020
PRH C8 N9 single 1.337 0.020
PRH H8 C8 single 1.083 0.020
PRH N9 "C1'" single 1.485 0.020
PRH "C1'" "C2'" single 1.524 0.020
PRH "C1'" "O4'" single 1.426 0.020
PRH "H1'" "C1'" single 1.099 0.020
PRH "O2'" "C2'" single 1.432 0.020
PRH "C2'" "C3'" single 1.524 0.020
PRH "H2'" "C2'" single 1.099 0.020
PRH "HO2'" "O2'" single 0.967 0.020
PRH "O3'" "C3'" single 1.432 0.020
PRH "C3'" "C4'" single 1.524 0.020
PRH "H3'" "C3'" single 1.099 0.020
PRH "HO3'" "O3'" single 0.967 0.020
PRH "O4'" "C4'" single 1.426 0.020
PRH "C4'" "C5'" single 1.524 0.020
PRH "H4'" "C4'" single 1.099 0.020
PRH "C5'" "O5'" single 1.432 0.020
PRH "H5'1" "C5'" single 1.092 0.020
PRH "H5'2" "C5'" single 1.092 0.020
PRH "HO5'" "O5'" 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
PRH "HO5'" "O5'" "C5'" 109.470 3.000
PRH "O5'" "C5'" "H5'1" 109.470 3.000
PRH "O5'" "C5'" "H5'2" 109.470 3.000
PRH "O5'" "C5'" "C4'" 109.470 3.000
PRH "H5'1" "C5'" "H5'2" 107.900 3.000
PRH "H5'1" "C5'" "C4'" 109.470 3.000
PRH "H5'2" "C5'" "C4'" 109.470 3.000
PRH "C5'" "C4'" "H4'" 108.340 3.000
PRH "C5'" "C4'" "C3'" 111.000 3.000
PRH "C5'" "C4'" "O4'" 109.470 3.000
PRH "H4'" "C4'" "C3'" 108.340 3.000
PRH "H4'" "C4'" "O4'" 109.470 3.000
PRH "C3'" "C4'" "O4'" 109.470 3.000
PRH "C4'" "C3'" "H3'" 108.340 3.000
PRH "C4'" "C3'" "O3'" 109.470 3.000
PRH "C4'" "C3'" "C2'" 111.000 3.000
PRH "H3'" "C3'" "O3'" 109.470 3.000
PRH "H3'" "C3'" "C2'" 108.340 3.000
PRH "O3'" "C3'" "C2'" 109.470 3.000
PRH "C3'" "O3'" "HO3'" 109.470 3.000
PRH "C3'" "C2'" "H2'" 108.340 3.000
PRH "C3'" "C2'" "O2'" 109.470 3.000
PRH "C3'" "C2'" "C1'" 111.000 3.000
PRH "H2'" "C2'" "O2'" 109.470 3.000
PRH "H2'" "C2'" "C1'" 108.340 3.000
PRH "O2'" "C2'" "C1'" 109.470 3.000
PRH "C2'" "O2'" "HO2'" 109.470 3.000
PRH "C4'" "O4'" "C1'" 111.800 3.000
PRH "O4'" "C1'" "H1'" 109.470 3.000
PRH "O4'" "C1'" N9 109.470 3.000
PRH "O4'" "C1'" "C2'" 109.470 3.000
PRH "H1'" "C1'" N9 109.470 3.000
PRH "H1'" "C1'" "C2'" 108.340 3.000
PRH N9 "C1'" "C2'" 109.470 3.000
PRH "C1'" N9 C4 126.000 3.000
PRH "C1'" N9 C8 126.000 3.000
PRH C4 N9 C8 108.000 3.000
PRH N9 C4 N3 132.000 3.000
PRH N9 C4 C5 108.000 3.000
PRH N3 C4 C5 120.000 3.000
PRH C4 N3 C2 120.000 3.000
PRH N3 C2 H2 120.000 3.000
PRH N3 C2 N1 120.000 3.000
PRH H2 C2 N1 120.000 3.000
PRH N9 C8 H8 126.000 3.000
PRH N9 C8 N7 108.000 3.000
PRH H8 C8 N7 126.000 3.000
PRH C8 N7 HN7 126.000 3.000
PRH C8 N7 C5 108.000 3.000
PRH HN7 N7 C5 126.000 3.000
PRH N7 C5 C6 120.000 3.000
PRH N7 C5 C4 108.000 3.000
PRH C6 C5 C4 120.000 3.000
PRH C5 C6 H6 109.500 3.000
PRH C5 C6 O6 109.500 3.000
PRH C5 C6 N1 109.500 3.000
PRH H6 C6 O6 109.470 3.000
PRH H6 C6 N1 109.500 3.000
PRH O6 C6 N1 109.500 3.000
PRH C6 O6 HO6 109.470 3.000
PRH C6 N1 HN1 120.000 3.000
PRH C6 N1 C2 120.000 3.000
PRH HN1 N1 C2 120.000 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
PRH var_1 "HO5'" "O5'" "C5'" "C4'" 179.985 20.000 1
PRH var_2 "O5'" "C5'" "C4'" "O4'" 66.763 20.000 3
PRH var_3 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
PRH var_4 "C4'" "C3'" "O3'" "HO3'" -65.219 20.000 1
PRH var_5 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
PRH var_6 "C3'" "C2'" "O2'" "HO2'" -67.302 20.000 1
PRH var_7 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PRH var_8 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
PRH var_9 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
PRH var_10 "O4'" "C1'" N9 C8 23.616 20.000 1
PRH CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
PRH CONST_2 N9 C4 C5 N7 0.000 0.000 0
PRH CONST_3 N9 C4 N3 C2 180.000 0.000 0
PRH CONST_4 C4 N3 C2 N1 0.000 0.000 0
PRH CONST_5 "C1'" N9 C8 N7 180.000 0.000 0
PRH CONST_6 N9 C8 N7 C5 0.000 0.000 0
PRH CONST_7 C8 N7 C5 C6 180.000 0.000 0
PRH CONST_8 N7 C5 C6 N1 150.000 0.000 0
PRH var_11 C5 C6 O6 HO6 -179.961 20.000 1
PRH CONST_9 C5 C6 N1 C2 30.000 0.000 0
PRH CONST_10 C6 N1 C2 N3 -30.000 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
PRH chir_01 C6 N1 C5 O6 positiv
PRH chir_02 "C1'" N9 "C2'" "O4'" negativ
PRH chir_03 "C2'" "C1'" "O2'" "C3'" positiv
PRH chir_04 "C3'" "C2'" "O3'" "C4'" positiv
PRH chir_05 "C4'" "C3'" "O4'" "C5'" positiv
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
PRH plan-1 N1 0.020
PRH plan-1 C2 0.020
PRH plan-1 C6 0.020
PRH plan-1 HN1 0.020
PRH plan-1 N3 0.020
PRH plan-1 H2 0.020
PRH plan-1 C4 0.020
PRH plan-1 C5 0.020
PRH plan-1 N9 0.020
PRH plan-1 N7 0.020
PRH plan-1 C8 0.020
PRH plan-1 HN7 0.020
PRH plan-1 H8 0.020
PRH plan-1 "C1'" 0.020
# ------------------------------------------------------
|
