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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
PFU PFU '(1S)-1,4-anhydro-1-(5-carbamoyl-4-hy' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFU
#
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
PFU O3P O OP -0.666 0.000 0.000 0.000
PFU P P P 0.000 -0.258 1.084 -1.024
PFU O1P O OP -0.666 0.439 2.357 -0.597
PFU O2P O OP -0.666 0.276 0.644 -2.369
PFU "O5'" O O2 0.000 -1.841 1.350 -1.136
PFU "C5'" C CH2 0.000 -2.620 1.877 -0.060
PFU "H5'" H H 0.000 -2.236 2.860 0.220
PFU "H5'A" H H 0.000 -2.556 1.205 0.798
PFU "C4'" C CH1 0.000 -4.079 2.005 -0.502
PFU "H4'" H H 0.000 -4.150 2.563 -1.446
PFU "C3'" C CH1 0.000 -4.926 2.690 0.601
PFU "H3'" H H 0.000 -4.602 2.367 1.600
PFU "O3'" O OH1 0.000 -4.864 4.113 0.480
PFU "HO3'" H H 0.000 -5.470 4.516 1.117
PFU "C2'" C CH1 0.000 -6.349 2.170 0.288
PFU "H2'" H H 0.000 -6.884 1.930 1.218
PFU "O2'" O OH1 0.000 -7.078 3.135 -0.474
PFU "HO2'" H H 0.000 -7.219 3.928 0.061
PFU "O4'" O O2 0.000 -4.689 0.703 -0.633
PFU "C1'" C CH1 0.000 -6.111 0.894 -0.543
PFU "H1'" H H 0.000 -6.537 1.018 -1.548
PFU C1 C CR5 0.000 -6.745 -0.289 0.141
PFU N2 N NRD5 0.000 -6.285 -0.903 1.199
PFU C2 C CR5 0.000 -7.931 -0.929 -0.247
PFU O1 O OH1 0.000 -8.730 -0.617 -1.299
PFU HO1 H H 0.000 -8.551 -1.033 -2.131
PFU C3 C CR5 0.000 -8.111 -1.953 0.676
PFU N1 N NR15 0.000 -7.051 -1.875 1.542
PFU HN1 H H 0.000 -6.891 -2.507 2.352
PFU C4 C C 0.000 -9.213 -2.921 0.714
PFU O2 O O 0.000 -10.093 -2.875 -0.124
PFU N3 N NH2 0.000 -9.249 -3.862 1.678
PFU HN3A H H 0.000 -8.518 -3.905 2.378
PFU HN3 H H 0.000 -10.007 -4.533 1.708
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
PFU O3P n/a P START
PFU P O3P "O5'" .
PFU O1P P . .
PFU O2P P . .
PFU "O5'" P "C5'" .
PFU "C5'" "O5'" "C4'" .
PFU "H5'" "C5'" . .
PFU "H5'A" "C5'" . .
PFU "C4'" "C5'" "O4'" .
PFU "H4'" "C4'" . .
PFU "C3'" "C4'" "C2'" .
PFU "H3'" "C3'" . .
PFU "O3'" "C3'" "HO3'" .
PFU "HO3'" "O3'" . .
PFU "C2'" "C3'" "O2'" .
PFU "H2'" "C2'" . .
PFU "O2'" "C2'" "HO2'" .
PFU "HO2'" "O2'" . .
PFU "O4'" "C4'" "C1'" .
PFU "C1'" "O4'" C1 .
PFU "H1'" "C1'" . .
PFU C1 "C1'" C2 .
PFU N2 C1 . .
PFU C2 C1 C3 .
PFU O1 C2 HO1 .
PFU HO1 O1 . .
PFU C3 C2 C4 .
PFU N1 C3 HN1 .
PFU HN1 N1 . .
PFU C4 C3 N3 .
PFU O2 C4 . .
PFU N3 C4 HN3 .
PFU HN3A N3 . .
PFU HN3 N3 . END
PFU N1 N2 . ADD
PFU "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
PFU O1P P deloc 1.510 0.020
PFU O2P P deloc 1.510 0.020
PFU "O5'" P single 1.610 0.020
PFU P O3P deloc 1.510 0.020
PFU N2 C1 double 1.350 0.020
PFU C2 C1 single 1.490 0.020
PFU C1 "C1'" single 1.480 0.020
PFU N1 C3 single 1.340 0.020
PFU N1 N2 single 1.402 0.020
PFU O1 C2 single 1.480 0.020
PFU HO1 O1 single 0.967 0.020
PFU C3 C2 double 1.490 0.020
PFU O2 C4 double 1.220 0.020
PFU C4 C3 single 1.490 0.020
PFU N3 C4 single 1.332 0.020
PFU HN3 N3 single 1.010 0.020
PFU HN3A N3 single 1.010 0.020
PFU "C1'" "O4'" single 1.426 0.020
PFU "C1'" "C2'" single 1.524 0.020
PFU "H1'" "C1'" single 1.099 0.020
PFU "C2'" "C3'" single 1.524 0.020
PFU "O2'" "C2'" single 1.432 0.020
PFU "H2'" "C2'" single 1.099 0.020
PFU "HO2'" "O2'" single 0.967 0.020
PFU "C3'" "C4'" single 1.524 0.020
PFU "O3'" "C3'" single 1.432 0.020
PFU "H3'" "C3'" single 1.099 0.020
PFU "HO3'" "O3'" single 0.967 0.020
PFU "C4'" "C5'" single 1.524 0.020
PFU "O4'" "C4'" single 1.426 0.020
PFU "H4'" "C4'" single 1.099 0.020
PFU "C5'" "O5'" single 1.426 0.020
PFU "H5'" "C5'" single 1.092 0.020
PFU "H5'A" "C5'" single 1.092 0.020
PFU HN1 N1 single 1.040 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
PFU O3P P O1P 119.900 3.000
PFU O3P P O2P 119.900 3.000
PFU O3P P "O5'" 108.200 3.000
PFU O1P P O2P 119.900 3.000
PFU O1P P "O5'" 108.200 3.000
PFU O2P P "O5'" 108.200 3.000
PFU P "O5'" "C5'" 120.500 3.000
PFU "O5'" "C5'" "H5'" 109.470 3.000
PFU "O5'" "C5'" "H5'A" 109.470 3.000
PFU "O5'" "C5'" "C4'" 109.470 3.000
PFU "H5'" "C5'" "H5'A" 107.900 3.000
PFU "H5'" "C5'" "C4'" 109.470 3.000
PFU "H5'A" "C5'" "C4'" 109.470 3.000
PFU "C5'" "C4'" "H4'" 108.340 3.000
PFU "C5'" "C4'" "C3'" 111.000 3.000
PFU "C5'" "C4'" "O4'" 109.470 3.000
PFU "H4'" "C4'" "C3'" 108.340 3.000
PFU "H4'" "C4'" "O4'" 109.470 3.000
PFU "C3'" "C4'" "O4'" 109.470 3.000
PFU "C4'" "C3'" "H3'" 108.340 3.000
PFU "C4'" "C3'" "O3'" 109.470 3.000
PFU "C4'" "C3'" "C2'" 111.000 3.000
PFU "H3'" "C3'" "O3'" 109.470 3.000
PFU "H3'" "C3'" "C2'" 108.340 3.000
PFU "O3'" "C3'" "C2'" 109.470 3.000
PFU "C3'" "O3'" "HO3'" 109.470 3.000
PFU "C3'" "C2'" "H2'" 108.340 3.000
PFU "C3'" "C2'" "O2'" 109.470 3.000
PFU "C3'" "C2'" "C1'" 111.000 3.000
PFU "H2'" "C2'" "O2'" 109.470 3.000
PFU "H2'" "C2'" "C1'" 108.340 3.000
PFU "O2'" "C2'" "C1'" 109.470 3.000
PFU "C2'" "O2'" "HO2'" 109.470 3.000
PFU "C4'" "O4'" "C1'" 111.800 3.000
PFU "O4'" "C1'" "H1'" 109.470 3.000
PFU "O4'" "C1'" C1 109.500 3.000
PFU "O4'" "C1'" "C2'" 109.470 3.000
PFU "H1'" "C1'" C1 109.470 3.000
PFU "H1'" "C1'" "C2'" 108.340 3.000
PFU C1 "C1'" "C2'" 109.470 3.000
PFU "C1'" C1 N2 126.000 3.000
PFU "C1'" C1 C2 126.000 3.000
PFU N2 C1 C2 108.000 3.000
PFU C1 N2 N1 108.000 3.000
PFU C1 C2 O1 108.000 3.000
PFU C1 C2 C3 108.000 3.000
PFU O1 C2 C3 108.000 3.000
PFU C2 O1 HO1 120.000 3.000
PFU C2 C3 N1 108.000 3.000
PFU C2 C3 C4 117.000 3.000
PFU N1 C3 C4 126.000 3.000
PFU C3 N1 HN1 126.000 3.000
PFU C3 N1 N2 108.000 3.000
PFU HN1 N1 N2 108.000 3.000
PFU C3 C4 O2 120.500 3.000
PFU C3 C4 N3 120.000 3.000
PFU O2 C4 N3 123.000 3.000
PFU C4 N3 HN3A 120.000 3.000
PFU C4 N3 HN3 120.000 3.000
PFU HN3A N3 HN3 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
PFU var_1 O3P P "O5'" "C5'" 64.987 20.000 1
PFU var_2 P "O5'" "C5'" "C4'" 179.974 20.000 1
PFU var_3 "O5'" "C5'" "C4'" "O4'" 70.885 20.000 3
PFU var_4 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
PFU var_5 "C4'" "C3'" "O3'" "HO3'" 174.183 20.000 1
PFU var_6 "C4'" "C3'" "C2'" "O2'" -90.000 20.000 3
PFU var_7 "C3'" "C2'" "O2'" "HO2'" -65.244 20.000 1
PFU var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PFU var_9 "C4'" "O4'" "C1'" C1 -150.000 20.000 1
PFU var_10 "O4'" "C1'" "C2'" "C3'" 0.000 20.000 3
PFU var_11 "O4'" "C1'" C1 C2 -137.185 20.000 1
PFU CONST_1 "C1'" C1 N2 N1 180.000 0.000 0
PFU CONST_2 "C1'" C1 C2 C3 180.000 0.000 0
PFU var_12 C1 C2 O1 HO1 89.953 20.000 1
PFU CONST_3 C1 C2 C3 C4 180.000 0.000 0
PFU CONST_4 C2 C3 N1 N2 0.000 0.000 0
PFU CONST_5 C3 N1 N2 C1 0.000 0.000 0
PFU var_13 C2 C3 C4 N3 -179.991 20.000 1
PFU CONST_6 C3 C4 N3 HN3 180.000 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
PFU chir_01 "C1'" C1 "C2'" "O4'" negativ
PFU chir_02 "C2'" "C1'" "O2'" "C3'" positiv
PFU chir_03 "C3'" "C2'" "O3'" "C4'" positiv
PFU chir_04 "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
PFU plan-1 C1 0.020
PFU plan-1 C2 0.020
PFU plan-1 N2 0.020
PFU plan-1 "C1'" 0.020
PFU plan-1 N1 0.020
PFU plan-1 C3 0.020
PFU plan-1 HN1 0.020
PFU plan-1 O1 0.020
PFU plan-1 C4 0.020
PFU plan-2 N3 0.020
PFU plan-2 C4 0.020
PFU plan-2 HN3 0.020
PFU plan-2 HN3A 0.020
PFU plan-3 C4 0.020
PFU plan-3 O2 0.020
PFU plan-3 C3 0.020
PFU plan-3 N3 0.020
PFU plan-3 HN3A 0.020
PFU plan-3 HN3 0.020
# ------------------------------------------------------
|
