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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
NF2 NF2 '(1S)-1,4-ANHYDRO-1-(2,4-DIFLUORO-5-M' RNA 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NF2
#
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
NF2 OP3 O OP -0.666 0.000 0.000 0.000
NF2 P P P 0.000 -0.411 1.383 -0.454
NF2 OP1 O OP -0.666 0.668 2.438 -0.347
NF2 OP2 O OP -0.666 -0.948 1.147 -1.849
NF2 "O5'" O O2 0.000 -1.739 1.674 0.424
NF2 "C5'" C CH2 0.000 -2.799 0.733 0.379
NF2 "H5'" H H 0.000 -2.447 -0.239 0.731
NF2 "H5''" H H 0.000 -3.166 0.637 -0.645
NF2 "C4'" C CH1 0.000 -3.924 1.223 1.279
NF2 "H4'" H H 0.000 -3.547 1.360 2.302
NF2 "O4'" O O2 0.000 -4.400 2.486 0.763
NF2 "C3'" C CH1 0.000 -5.124 0.286 1.295
NF2 "H3'" H H 0.000 -4.821 -0.756 1.123
NF2 "C2'" C CH1 0.000 -5.963 0.814 0.147
NF2 "H2'" H H 0.000 -5.567 0.436 -0.806
NF2 "O2'" O OH1 0.000 -7.330 0.474 0.265
NF2 "HO2'" H H 0.000 -7.641 0.110 -0.574
NF2 "C1'" C CH1 0.000 -5.738 2.320 0.239
NF2 "H1'" H H 0.000 -6.449 2.732 0.970
NF2 C1 C CR6 0.000 -5.941 3.033 -1.070
NF2 C6 C CR16 0.000 -4.876 3.161 -1.964
NF2 H6 H H 0.000 -3.906 2.748 -1.714
NF2 C5 C CR6 0.000 -5.060 3.822 -3.179
NF2 CM C CH3 0.000 -3.919 3.957 -4.131
NF2 HM3 H H 0.000 -3.151 4.526 -3.679
NF2 HM2 H H 0.000 -3.552 2.996 -4.376
NF2 HM1 H H 0.000 -4.252 4.445 -5.009
NF2 C4 C CR6 0.000 -6.307 4.355 -3.501
NF2 F4 F F 0.000 -6.494 4.991 -4.666
NF2 C3 C CR16 0.000 -7.372 4.228 -2.609
NF2 H3 H H 0.000 -8.341 4.642 -2.859
NF2 C2 C CR6 0.000 -7.188 3.567 -1.394
NF2 F2 F F 0.000 -8.217 3.449 -0.543
NF2 "O3'" O OH1 0.000 -5.818 0.427 2.535
NF2 "HO3'" H H 0.000 -6.760 0.324 2.335
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
NF2 OP3 n/a P START
NF2 P OP3 "O5'" .
NF2 OP1 P . .
NF2 OP2 P . .
NF2 "O5'" P "C5'" .
NF2 "C5'" "O5'" "C4'" .
NF2 "H5'" "C5'" . .
NF2 "H5''" "C5'" . .
NF2 "C4'" "C5'" "C3'" .
NF2 "H4'" "C4'" . .
NF2 "O4'" "C4'" . .
NF2 "C3'" "C4'" "O3'" .
NF2 "H3'" "C3'" . .
NF2 "C2'" "C3'" "C1'" .
NF2 "H2'" "C2'" . .
NF2 "O2'" "C2'" "HO2'" .
NF2 "HO2'" "O2'" . .
NF2 "C1'" "C2'" C1 .
NF2 "H1'" "C1'" . .
NF2 C1 "C1'" C2 .
NF2 C6 C1 C5 .
NF2 H6 C6 . .
NF2 C5 C6 C4 .
NF2 CM C5 HM1 .
NF2 HM3 CM . .
NF2 HM2 CM . .
NF2 HM1 CM . .
NF2 C4 C5 C3 .
NF2 F4 C4 . .
NF2 C3 C4 H3 .
NF2 H3 C3 . .
NF2 C2 C1 F2 .
NF2 F2 C2 . .
NF2 "O3'" "C3'" . END
NF2 "HO3'" "O3'" . .
NF2 C2 C3 . ADD
NF2 "C1'" "O4'" . 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
NF2 F2 C2 single 1.345 0.020
NF2 C2 C3 double 1.390 0.020
NF2 C2 C1 single 1.487 0.020
NF2 C3 C4 single 1.390 0.020
NF2 H3 C3 single 1.083 0.020
NF2 F4 C4 single 1.345 0.020
NF2 C4 C5 double 1.487 0.020
NF2 C6 C1 double 1.390 0.020
NF2 C1 "C1'" single 1.480 0.020
NF2 C5 C6 single 1.390 0.020
NF2 H6 C6 single 1.083 0.020
NF2 CM C5 single 1.506 0.020
NF2 HM1 CM single 1.059 0.020
NF2 HM2 CM single 1.059 0.020
NF2 HM3 CM single 1.059 0.020
NF2 "C1'" "O4'" single 1.426 0.020
NF2 "C1'" "C2'" single 1.524 0.020
NF2 "H1'" "C1'" single 1.099 0.020
NF2 "O4'" "C4'" single 1.426 0.020
NF2 "O2'" "C2'" single 1.432 0.020
NF2 "C2'" "C3'" single 1.524 0.020
NF2 "H2'" "C2'" single 1.099 0.020
NF2 "HO2'" "O2'" single 0.967 0.020
NF2 "O3'" "C3'" single 1.432 0.020
NF2 "C3'" "C4'" single 1.524 0.020
NF2 "H3'" "C3'" single 1.099 0.020
NF2 "HO3'" "O3'" single 0.967 0.020
NF2 "C4'" "C5'" single 1.524 0.020
NF2 "H4'" "C4'" single 1.099 0.020
NF2 "C5'" "O5'" single 1.426 0.020
NF2 "H5'" "C5'" single 1.092 0.020
NF2 "H5''" "C5'" single 1.092 0.020
NF2 "O5'" P single 1.610 0.020
NF2 OP1 P deloc 1.510 0.020
NF2 OP2 P deloc 1.510 0.020
NF2 P OP3 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
NF2 OP3 P OP1 119.900 3.000
NF2 OP3 P OP2 119.900 3.000
NF2 OP3 P "O5'" 108.200 3.000
NF2 OP1 P OP2 119.900 3.000
NF2 OP1 P "O5'" 108.200 3.000
NF2 OP2 P "O5'" 108.200 3.000
NF2 P "O5'" "C5'" 120.500 3.000
NF2 "O5'" "C5'" "H5'" 109.470 3.000
NF2 "O5'" "C5'" "H5''" 109.470 3.000
NF2 "O5'" "C5'" "C4'" 109.470 3.000
NF2 "H5'" "C5'" "H5''" 107.900 3.000
NF2 "H5'" "C5'" "C4'" 109.470 3.000
NF2 "H5''" "C5'" "C4'" 109.470 3.000
NF2 "C5'" "C4'" "H4'" 108.340 3.000
NF2 "C5'" "C4'" "O4'" 109.470 3.000
NF2 "C5'" "C4'" "C3'" 111.000 3.000
NF2 "H4'" "C4'" "O4'" 109.470 3.000
NF2 "H4'" "C4'" "C3'" 108.340 3.000
NF2 "O4'" "C4'" "C3'" 109.470 3.000
NF2 "C4'" "O4'" "C1'" 111.800 3.000
NF2 "C4'" "C3'" "H3'" 108.340 3.000
NF2 "C4'" "C3'" "C2'" 111.000 3.000
NF2 "C4'" "C3'" "O3'" 109.470 3.000
NF2 "H3'" "C3'" "C2'" 108.340 3.000
NF2 "H3'" "C3'" "O3'" 109.470 3.000
NF2 "C2'" "C3'" "O3'" 109.470 3.000
NF2 "C3'" "C2'" "H2'" 108.340 3.000
NF2 "C3'" "C2'" "O2'" 109.470 3.000
NF2 "C3'" "C2'" "C1'" 111.000 3.000
NF2 "H2'" "C2'" "O2'" 109.470 3.000
NF2 "H2'" "C2'" "C1'" 108.340 3.000
NF2 "O2'" "C2'" "C1'" 109.470 3.000
NF2 "C2'" "O2'" "HO2'" 109.470 3.000
NF2 "C2'" "C1'" "H1'" 108.340 3.000
NF2 "C2'" "C1'" C1 109.470 3.000
NF2 "C2'" "C1'" "O4'" 109.470 3.000
NF2 "H1'" "C1'" C1 109.470 3.000
NF2 "H1'" "C1'" "O4'" 109.470 3.000
NF2 C1 "C1'" "O4'" 109.470 3.000
NF2 "C1'" C1 C6 120.000 3.000
NF2 "C1'" C1 C2 120.000 3.000
NF2 C6 C1 C2 120.000 3.000
NF2 C1 C6 H6 120.000 3.000
NF2 C1 C6 C5 120.000 3.000
NF2 H6 C6 C5 120.000 3.000
NF2 C6 C5 CM 120.000 3.000
NF2 C6 C5 C4 120.000 3.000
NF2 CM C5 C4 120.000 3.000
NF2 C5 CM HM3 109.470 3.000
NF2 C5 CM HM2 109.470 3.000
NF2 C5 CM HM1 109.470 3.000
NF2 HM3 CM HM2 109.470 3.000
NF2 HM3 CM HM1 109.470 3.000
NF2 HM2 CM HM1 109.470 3.000
NF2 C5 C4 F4 120.000 3.000
NF2 C5 C4 C3 120.000 3.000
NF2 F4 C4 C3 120.000 3.000
NF2 C4 C3 H3 120.000 3.000
NF2 C4 C3 C2 120.000 3.000
NF2 H3 C3 C2 120.000 3.000
NF2 C1 C2 F2 120.000 3.000
NF2 C1 C2 C3 120.000 3.000
NF2 F2 C2 C3 120.000 3.000
NF2 "C3'" "O3'" "HO3'" 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
NF2 var_1 OP3 P "O5'" "C5'" -54.202 20.000 1
NF2 var_2 P "O5'" "C5'" "C4'" 179.970 20.000 1
NF2 var_3 "O5'" "C5'" "C4'" "C3'" 179.528 20.000 3
NF2 var_4 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
NF2 var_5 "C5'" "C4'" "C3'" "O3'" 150.000 20.000 3
NF2 var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
NF2 var_7 "C3'" "C2'" "O2'" "HO2'" -131.493 20.000 1
NF2 var_8 "C3'" "C2'" "C1'" C1 150.000 20.000 3
NF2 var_9 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
NF2 var_10 "C2'" "C1'" C1 C2 92.395 20.000 1
NF2 CONST_1 "C1'" C1 C6 C5 180.000 0.000 0
NF2 CONST_2 C1 C6 C5 C4 0.000 0.000 0
NF2 var_11 C6 C5 CM HM1 177.522 20.000 1
NF2 CONST_3 C6 C5 C4 C3 0.000 0.000 0
NF2 CONST_4 C5 C4 C3 C2 0.000 0.000 0
NF2 CONST_5 "C1'" C1 C2 F2 0.000 0.000 0
NF2 CONST_6 C1 C2 C3 C4 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
NF2 chir_01 "C1'" C1 "O4'" "C2'" positiv
NF2 chir_02 "C2'" "C1'" "O2'" "C3'" positiv
NF2 chir_03 "C3'" "C2'" "O3'" "C4'" positiv
NF2 chir_04 "C4'" "O4'" "C3'" "C5'" 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
NF2 plan-1 C2 0.020
NF2 plan-1 C3 0.020
NF2 plan-1 C1 0.020
NF2 plan-1 F2 0.020
NF2 plan-1 C4 0.020
NF2 plan-1 C6 0.020
NF2 plan-1 C5 0.020
NF2 plan-1 H3 0.020
NF2 plan-1 F4 0.020
NF2 plan-1 "C1'" 0.020
NF2 plan-1 H6 0.020
NF2 plan-1 CM 0.020
# ------------------------------------------------------
|
