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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
RF5 RF5 '1,4-anhydro-2-deoxy-2-fluoro-5-O-pho' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RF5
#
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
RF5 O1P O OP -0.666 0.000 0.000 0.000
RF5 "P'" P P 0.000 -1.132 0.980 -0.220
RF5 O2P O OP -0.666 -1.295 1.239 -1.702
RF5 O3P O OP -0.666 -0.819 2.279 0.489
RF5 "O5'" O O2 0.000 -2.498 0.363 0.370
RF5 "C5'" C CH2 0.000 -3.116 -0.810 -0.165
RF5 "H5'" H H 0.000 -2.426 -1.653 -0.089
RF5 "H5'A" H H 0.000 -3.369 -0.642 -1.214
RF5 "C4'" C CH1 0.000 -4.390 -1.119 0.625
RF5 "H4'" H H 0.000 -4.166 -1.231 1.695
RF5 "O1'" O O2 0.000 -5.379 -0.087 0.417
RF5 "C3'" C CH1 0.000 -5.077 -2.394 0.075
RF5 "H3'" H H 0.000 -4.991 -2.444 -1.020
RF5 "O3'" O OH1 0.000 -4.534 -3.568 0.682
RF5 "HO3'" H H 0.000 -5.037 -4.342 0.394
RF5 "C2'" C CH1 0.000 -6.549 -2.181 0.503
RF5 "H2'" H H 0.000 -6.763 -2.730 1.431
RF5 "F2'" F F 0.000 -7.419 -2.582 -0.516
RF5 "C1'" C CH2 0.000 -6.658 -0.662 0.738
RF5 "H1'A" H H 0.000 -6.901 -0.453 1.781
RF5 "H1'" H H 0.000 -7.425 -0.229 0.092
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
RF5 O1P n/a "P'" START
RF5 "P'" O1P "O5'" .
RF5 O2P "P'" . .
RF5 O3P "P'" . .
RF5 "O5'" "P'" "C5'" .
RF5 "C5'" "O5'" "C4'" .
RF5 "H5'" "C5'" . .
RF5 "H5'A" "C5'" . .
RF5 "C4'" "C5'" "C3'" .
RF5 "H4'" "C4'" . .
RF5 "O1'" "C4'" . .
RF5 "C3'" "C4'" "C2'" .
RF5 "H3'" "C3'" . .
RF5 "O3'" "C3'" "HO3'" .
RF5 "HO3'" "O3'" . .
RF5 "C2'" "C3'" "C1'" .
RF5 "H2'" "C2'" . .
RF5 "F2'" "C2'" . .
RF5 "C1'" "C2'" "H1'" .
RF5 "H1'A" "C1'" . .
RF5 "H1'" "C1'" . END
RF5 "C1'" "O1'" . 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
RF5 "C1'" "O1'" single 1.426 0.020
RF5 "C1'" "C2'" single 1.524 0.020
RF5 "H1'" "C1'" single 1.092 0.020
RF5 "H1'A" "C1'" single 1.092 0.020
RF5 "O1'" "C4'" single 1.426 0.020
RF5 "C2'" "C3'" single 1.524 0.020
RF5 "F2'" "C2'" single 1.370 0.020
RF5 "H2'" "C2'" single 1.099 0.020
RF5 "C3'" "C4'" single 1.524 0.020
RF5 "O3'" "C3'" single 1.432 0.020
RF5 "H3'" "C3'" single 1.099 0.020
RF5 "HO3'" "O3'" single 0.967 0.020
RF5 "C4'" "C5'" single 1.524 0.020
RF5 "H4'" "C4'" single 1.099 0.020
RF5 "C5'" "O5'" single 1.426 0.020
RF5 "H5'" "C5'" single 1.092 0.020
RF5 "H5'A" "C5'" single 1.092 0.020
RF5 "O5'" "P'" single 1.610 0.020
RF5 O2P "P'" deloc 1.510 0.020
RF5 "P'" O1P deloc 1.510 0.020
RF5 O3P "P'" 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
RF5 O1P "P'" O2P 119.900 3.000
RF5 O1P "P'" O3P 119.900 3.000
RF5 O1P "P'" "O5'" 108.200 3.000
RF5 O2P "P'" O3P 119.900 3.000
RF5 O2P "P'" "O5'" 108.200 3.000
RF5 O3P "P'" "O5'" 108.200 3.000
RF5 "P'" "O5'" "C5'" 120.500 3.000
RF5 "O5'" "C5'" "H5'" 109.470 3.000
RF5 "O5'" "C5'" "H5'A" 109.470 3.000
RF5 "O5'" "C5'" "C4'" 109.470 3.000
RF5 "H5'" "C5'" "H5'A" 107.900 3.000
RF5 "H5'" "C5'" "C4'" 109.470 3.000
RF5 "H5'A" "C5'" "C4'" 109.470 3.000
RF5 "C5'" "C4'" "H4'" 108.340 3.000
RF5 "C5'" "C4'" "O1'" 109.470 3.000
RF5 "C5'" "C4'" "C3'" 111.000 3.000
RF5 "H4'" "C4'" "O1'" 109.470 3.000
RF5 "H4'" "C4'" "C3'" 108.340 3.000
RF5 "O1'" "C4'" "C3'" 109.470 3.000
RF5 "C4'" "O1'" "C1'" 111.800 3.000
RF5 "C4'" "C3'" "H3'" 108.340 3.000
RF5 "C4'" "C3'" "O3'" 109.470 3.000
RF5 "C4'" "C3'" "C2'" 111.000 3.000
RF5 "H3'" "C3'" "O3'" 109.470 3.000
RF5 "H3'" "C3'" "C2'" 108.340 3.000
RF5 "O3'" "C3'" "C2'" 109.470 3.000
RF5 "C3'" "O3'" "HO3'" 109.470 3.000
RF5 "C3'" "C2'" "H2'" 108.340 3.000
RF5 "C3'" "C2'" "F2'" 109.500 3.000
RF5 "C3'" "C2'" "C1'" 111.000 3.000
RF5 "H2'" "C2'" "F2'" 109.500 3.000
RF5 "H2'" "C2'" "C1'" 108.340 3.000
RF5 "F2'" "C2'" "C1'" 109.500 3.000
RF5 "C2'" "C1'" "H1'A" 109.470 3.000
RF5 "C2'" "C1'" "H1'" 109.470 3.000
RF5 "C2'" "C1'" "O1'" 109.470 3.000
RF5 "H1'A" "C1'" "H1'" 107.900 3.000
RF5 "H1'A" "C1'" "O1'" 109.470 3.000
RF5 "H1'" "C1'" "O1'" 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
RF5 var_1 O1P "P'" "O5'" "C5'" -64.992 20.000 1
RF5 var_2 "P'" "O5'" "C5'" "C4'" 179.980 20.000 1
RF5 var_3 "O5'" "C5'" "C4'" "C3'" -179.488 20.000 3
RF5 var_4 "C5'" "C4'" "O1'" "C1'" 150.000 20.000 1
RF5 var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
RF5 var_6 "C4'" "C3'" "O3'" "HO3'" 174.155 20.000 1
RF5 var_7 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
RF5 var_8 "C3'" "C2'" "C1'" "O1'" 0.000 20.000 3
RF5 var_9 "C2'" "C1'" "O1'" "C4'" -30.000 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
RF5 chir_01 "C2'" "C1'" "C3'" "F2'" positiv
RF5 chir_02 "C3'" "C2'" "O3'" "C4'" positiv
RF5 chir_03 "C4'" "O1'" "C3'" "C5'" negativ
# ------------------------------------------------------
|
