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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
CFB CFB '2-CHLORO-9-(2-DEOXY-2-FLUORO-B -D-AR' non-polymer 31 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFB
#
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
CFB CL CL CL 0.000 0.000 0.000 0.000
CFB C2 C CR6 0.000 -1.409 0.993 0.201
CFB N1 N NRD6 0.000 -1.253 2.252 0.568
CFB C6 C CR6 0.000 -2.299 3.055 0.736
CFB N6 N NH2 0.000 -2.126 4.373 1.121
CFB HN62 H H 0.000 -2.927 4.983 1.247
CFB HN61 H H 0.000 -1.195 4.746 1.280
CFB C5 C CR56 0.000 -3.585 2.534 0.518
CFB N7 N NRD5 0.000 -4.841 3.039 0.583
CFB C8 C CR15 0.000 -5.698 2.111 0.269
CFB H8 H H 0.000 -6.773 2.240 0.243
CFB N3 N NRD6 0.000 -2.596 0.463 -0.019
CFB C4 C CR56 0.000 -3.700 1.190 0.124
CFB N9 N NR5 0.000 -5.042 0.952 -0.022
CFB "C1'" C CH1 0.000 -5.659 -0.317 -0.418
CFB "H1'" H H 0.000 -5.029 -0.835 -1.155
CFB "O4'" O O2 0.000 -6.978 -0.087 -0.959
CFB "C2'" C CH1 0.000 -5.887 -1.214 0.819
CFB "H2'" H H 0.000 -5.082 -1.956 0.911
CFB F F F 0.000 -5.973 -0.437 1.979
CFB "C3'" C CH1 0.000 -7.238 -1.911 0.531
CFB "H3'" H H 0.000 -7.979 -1.646 1.298
CFB "O3'" O OH1 0.000 -7.066 -3.328 0.468
CFB H1 H H 0.000 -6.802 -3.659 1.337
CFB "C4'" C CH1 0.000 -7.662 -1.355 -0.847
CFB "H4'" H H 0.000 -7.341 -2.035 -1.649
CFB "C5'" C CH2 0.000 -9.176 -1.150 -0.897
CFB "H5'1" H H 0.000 -9.469 -0.416 -0.142
CFB "H5'2" H H 0.000 -9.678 -2.098 -0.695
CFB "O5'" O OH1 0.000 -9.551 -0.677 -2.193
CFB "H5'" H H 0.000 -10.509 -0.547 -2.224
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
CFB CL n/a C2 START
CFB C2 CL N3 .
CFB N1 C2 C6 .
CFB C6 N1 C5 .
CFB N6 C6 HN61 .
CFB HN62 N6 . .
CFB HN61 N6 . .
CFB C5 C6 N7 .
CFB N7 C5 C8 .
CFB C8 N7 H8 .
CFB H8 C8 . .
CFB N3 C2 C4 .
CFB C4 N3 N9 .
CFB N9 C4 "C1'" .
CFB "C1'" N9 "C2'" .
CFB "H1'" "C1'" . .
CFB "O4'" "C1'" . .
CFB "C2'" "C1'" "C3'" .
CFB "H2'" "C2'" . .
CFB F "C2'" . .
CFB "C3'" "C2'" "C4'" .
CFB "H3'" "C3'" . .
CFB "O3'" "C3'" H1 .
CFB H1 "O3'" . .
CFB "C4'" "C3'" "C5'" .
CFB "H4'" "C4'" . .
CFB "C5'" "C4'" "O5'" .
CFB "H5'1" "C5'" . .
CFB "H5'2" "C5'" . .
CFB "O5'" "C5'" "H5'" .
CFB "H5'" "O5'" . END
CFB "C4'" "O4'" . ADD
CFB N9 C8 . ADD
CFB 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
CFB "O5'" "C5'" single 1.432 0.020
CFB "H5'" "O5'" single 0.967 0.020
CFB "C5'" "C4'" single 1.524 0.020
CFB "H5'1" "C5'" single 1.092 0.020
CFB "H5'2" "C5'" single 1.092 0.020
CFB "C4'" "O4'" single 1.426 0.020
CFB "C4'" "C3'" single 1.524 0.020
CFB "H4'" "C4'" single 1.099 0.020
CFB "O4'" "C1'" single 1.426 0.020
CFB "O3'" "C3'" single 1.432 0.020
CFB "C3'" "C2'" single 1.524 0.020
CFB "H3'" "C3'" single 1.099 0.020
CFB H1 "O3'" single 0.967 0.020
CFB F "C2'" single 1.370 0.020
CFB "C2'" "C1'" single 1.524 0.020
CFB "H2'" "C2'" single 1.099 0.020
CFB "C1'" N9 single 1.485 0.020
CFB "H1'" "C1'" single 1.099 0.020
CFB N9 C8 single 1.337 0.020
CFB N9 C4 single 1.337 0.020
CFB C8 N7 double 1.350 0.020
CFB H8 C8 single 1.083 0.020
CFB N7 C5 single 1.350 0.020
CFB C5 C4 double 1.490 0.020
CFB C5 C6 single 1.490 0.020
CFB C4 N3 single 1.355 0.020
CFB N3 C2 double 1.350 0.020
CFB C2 CL single 1.795 0.020
CFB N1 C2 single 1.350 0.020
CFB C6 N1 double 1.350 0.020
CFB N6 C6 single 1.355 0.020
CFB HN61 N6 single 1.010 0.020
CFB 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
CFB CL C2 N1 120.000 3.000
CFB CL C2 N3 120.000 3.000
CFB N1 C2 N3 120.000 3.000
CFB C2 N1 C6 120.000 3.000
CFB N1 C6 N6 120.000 3.000
CFB N1 C6 C5 120.000 3.000
CFB N6 C6 C5 120.000 3.000
CFB C6 N6 HN62 120.000 3.000
CFB C6 N6 HN61 120.000 3.000
CFB HN62 N6 HN61 120.000 3.000
CFB C6 C5 N7 132.000 3.000
CFB C6 C5 C4 120.000 3.000
CFB N7 C5 C4 108.000 3.000
CFB C5 N7 C8 108.000 3.000
CFB N7 C8 H8 126.000 3.000
CFB N7 C8 N9 108.000 3.000
CFB H8 C8 N9 126.000 3.000
CFB C2 N3 C4 120.000 3.000
CFB N3 C4 N9 132.000 3.000
CFB N3 C4 C5 120.000 3.000
CFB N9 C4 C5 108.000 3.000
CFB C4 N9 "C1'" 126.000 3.000
CFB C4 N9 C8 108.000 3.000
CFB "C1'" N9 C8 126.000 3.000
CFB N9 "C1'" "H1'" 109.470 3.000
CFB N9 "C1'" "O4'" 109.470 3.000
CFB N9 "C1'" "C2'" 109.470 3.000
CFB "H1'" "C1'" "O4'" 109.470 3.000
CFB "H1'" "C1'" "C2'" 108.340 3.000
CFB "O4'" "C1'" "C2'" 109.470 3.000
CFB "C1'" "O4'" "C4'" 111.800 3.000
CFB "C1'" "C2'" "H2'" 108.340 3.000
CFB "C1'" "C2'" F 109.500 3.000
CFB "C1'" "C2'" "C3'" 111.000 3.000
CFB "H2'" "C2'" F 109.500 3.000
CFB "H2'" "C2'" "C3'" 108.340 3.000
CFB F "C2'" "C3'" 109.500 3.000
CFB "C2'" "C3'" "H3'" 108.340 3.000
CFB "C2'" "C3'" "O3'" 109.470 3.000
CFB "C2'" "C3'" "C4'" 111.000 3.000
CFB "H3'" "C3'" "O3'" 109.470 3.000
CFB "H3'" "C3'" "C4'" 108.340 3.000
CFB "O3'" "C3'" "C4'" 109.470 3.000
CFB "C3'" "O3'" H1 109.470 3.000
CFB "C3'" "C4'" "H4'" 108.340 3.000
CFB "C3'" "C4'" "C5'" 111.000 3.000
CFB "C3'" "C4'" "O4'" 109.470 3.000
CFB "H4'" "C4'" "C5'" 108.340 3.000
CFB "H4'" "C4'" "O4'" 109.470 3.000
CFB "C5'" "C4'" "O4'" 109.470 3.000
CFB "C4'" "C5'" "H5'1" 109.470 3.000
CFB "C4'" "C5'" "H5'2" 109.470 3.000
CFB "C4'" "C5'" "O5'" 109.470 3.000
CFB "H5'1" "C5'" "H5'2" 107.900 3.000
CFB "H5'1" "C5'" "O5'" 109.470 3.000
CFB "H5'2" "C5'" "O5'" 109.470 3.000
CFB "C5'" "O5'" "H5'" 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
CFB CONST_1 CL C2 N1 C6 180.000 0.000 0
CFB CONST_2 C2 N1 C6 C5 0.000 0.000 0
CFB CONST_3 N1 C6 N6 HN61 -0.005 0.000 0
CFB CONST_4 N1 C6 C5 N7 180.000 0.000 0
CFB CONST_5 C6 C5 C4 N3 0.000 0.000 0
CFB CONST_6 C6 C5 N7 C8 180.000 0.000 0
CFB CONST_7 C5 N7 C8 N9 0.000 0.000 0
CFB CONST_8 CL C2 N3 C4 180.000 0.000 0
CFB CONST_9 C2 N3 C4 N9 180.000 0.000 0
CFB CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
CFB CONST_11 C4 N9 C8 N7 0.000 0.000 0
CFB var_1 C4 N9 "C1'" "C2'" 86.543 20.000 1
CFB var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
CFB var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
CFB var_4 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
CFB var_5 "C2'" "C3'" "O3'" H1 65.339 20.000 1
CFB var_6 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
CFB var_7 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
CFB var_8 "C3'" "C4'" "C5'" "O5'" -178.140 20.000 3
CFB var_9 "C4'" "C5'" "O5'" "H5'" 179.989 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
CFB chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CFB chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CFB chir_03 "C2'" "C3'" F "C1'" positiv
CFB chir_04 "C1'" "O4'" "C2'" N9 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
CFB plan-1 N9 0.020
CFB plan-1 "C1'" 0.020
CFB plan-1 C8 0.020
CFB plan-1 C4 0.020
CFB plan-1 N7 0.020
CFB plan-1 H8 0.020
CFB plan-1 C5 0.020
CFB plan-1 C6 0.020
CFB plan-1 N3 0.020
CFB plan-1 C2 0.020
CFB plan-1 N1 0.020
CFB plan-1 CL 0.020
CFB plan-1 N6 0.020
CFB plan-1 HN62 0.020
CFB plan-1 HN61 0.020
CFB plan-2 N6 0.020
CFB plan-2 C6 0.020
CFB plan-2 HN61 0.020
CFB plan-2 HN62 0.020
# ------------------------------------------------------
|
