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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
UFT UFT '. ' DNA 31 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UFT
#
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
UFT OP3 O OP -0.666 0.000 0.000 0.000
UFT P P P 0.000 -0.846 0.737 1.015
UFT OP1 O OP -0.666 -0.997 -0.111 2.258
UFT OP2 O OP -0.666 -0.178 2.046 1.375
UFT "O5'" O O2 0.000 -2.299 1.033 0.388
UFT "C5'" C CH2 0.000 -3.364 1.624 1.135
UFT "H5'" H H 0.000 -3.056 2.611 1.488
UFT "H5'A" H H 0.000 -3.602 0.990 1.992
UFT "C4'" C CH1 0.000 -4.599 1.763 0.243
UFT "H4'" H H 0.000 -4.355 2.338 -0.662
UFT "O4'" O O2 0.000 -5.112 0.461 -0.113
UFT "C1'" C CH1 0.000 -6.485 0.686 -0.500
UFT "H1'" H H 0.000 -6.533 1.093 -1.520
UFT N1 N NR6 0.000 -7.250 -0.560 -0.413
UFT C2 C CR6 0.000 -7.999 -0.958 -1.457
UFT O2 O O 0.000 -8.032 -0.277 -2.464
UFT N3 N NR16 0.000 -8.713 -2.098 -1.403
UFT HN3 H H 0.000 -9.285 -2.390 -2.221
UFT C4 C CR6 0.000 -8.687 -2.863 -0.293
UFT O4 O O 0.000 -9.333 -3.894 -0.243
UFT C5 C CR16 0.000 -7.911 -2.451 0.817
UFT H5 H H 0.000 -7.887 -3.047 1.721
UFT C6 C CR16 0.000 -7.201 -1.306 0.734
UFT H6 H H 0.000 -6.596 -0.979 1.571
UFT "C3'" C CH1 0.000 -5.750 2.443 1.017
UFT "H3'" H H 0.000 -5.624 2.298 2.099
UFT "C2'" C CH1 0.000 -7.019 1.718 0.517
UFT "H2'" H H 0.000 -7.526 1.211 1.350
UFT "F2'" F F 0.000 -7.885 2.621 -0.109
UFT "O3'" O OH1 0.000 -5.812 3.836 0.702
UFT "HO3'" H H 0.000 -6.553 4.300 1.115
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
UFT OP3 n/a P START
UFT P OP3 "O5'" .
UFT OP1 P . .
UFT OP2 P . .
UFT "O5'" P "C5'" .
UFT "C5'" "O5'" "C4'" .
UFT "H5'" "C5'" . .
UFT "H5'A" "C5'" . .
UFT "C4'" "C5'" "C3'" .
UFT "H4'" "C4'" . .
UFT "O4'" "C4'" "C1'" .
UFT "C1'" "O4'" N1 .
UFT "H1'" "C1'" . .
UFT N1 "C1'" C2 .
UFT C2 N1 N3 .
UFT O2 C2 . .
UFT N3 C2 C4 .
UFT HN3 N3 . .
UFT C4 N3 C5 .
UFT O4 C4 . .
UFT C5 C4 C6 .
UFT H5 C5 . .
UFT C6 C5 H6 .
UFT H6 C6 . .
UFT "C3'" "C4'" "O3'" .
UFT "H3'" "C3'" . .
UFT "C2'" "C3'" "F2'" .
UFT "H2'" "C2'" . .
UFT "F2'" "C2'" . .
UFT "O3'" "C3'" . END
UFT "HO3'" "O3'" . .
UFT N1 C6 . ADD
UFT "C2'" "C1'" . 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
UFT P OP3 deloc 1.510 0.020
UFT OP1 P deloc 1.510 0.020
UFT OP2 P deloc 1.510 0.020
UFT "O5'" P single 1.610 0.020
UFT "C5'" "O5'" single 1.426 0.020
UFT N1 C6 single 1.337 0.020
UFT C2 N1 single 1.410 0.020
UFT N1 "C1'" single 1.465 0.020
UFT C6 C5 double 1.390 0.020
UFT H6 C6 single 1.083 0.020
UFT N3 C2 single 1.337 0.020
UFT O2 C2 double 1.250 0.020
UFT C4 N3 single 1.337 0.020
UFT O4 C4 double 1.250 0.020
UFT C5 C4 single 1.390 0.020
UFT H5 C5 single 1.083 0.020
UFT "F2'" "C2'" single 1.370 0.020
UFT "C2'" "C3'" single 1.524 0.020
UFT "C2'" "C1'" single 1.524 0.020
UFT "H2'" "C2'" single 1.099 0.020
UFT "C4'" "C5'" single 1.524 0.020
UFT "H5'" "C5'" single 1.092 0.020
UFT "H5'A" "C5'" single 1.092 0.020
UFT "C3'" "C4'" single 1.524 0.020
UFT "O4'" "C4'" single 1.426 0.020
UFT "H4'" "C4'" single 1.099 0.020
UFT "C1'" "O4'" single 1.426 0.020
UFT "H1'" "C1'" single 1.099 0.020
UFT "O3'" "C3'" single 1.432 0.020
UFT "H3'" "C3'" single 1.099 0.020
UFT "HO3'" "O3'" single 0.967 0.020
UFT HN3 N3 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
UFT OP3 P OP1 119.900 3.000
UFT OP3 P OP2 119.900 3.000
UFT OP3 P "O5'" 108.200 3.000
UFT OP1 P OP2 119.900 3.000
UFT OP1 P "O5'" 108.200 3.000
UFT OP2 P "O5'" 108.200 3.000
UFT P "O5'" "C5'" 120.500 3.000
UFT "O5'" "C5'" "H5'" 109.470 3.000
UFT "O5'" "C5'" "H5'A" 109.470 3.000
UFT "O5'" "C5'" "C4'" 109.470 3.000
UFT "H5'" "C5'" "H5'A" 107.900 3.000
UFT "H5'" "C5'" "C4'" 109.470 3.000
UFT "H5'A" "C5'" "C4'" 109.470 3.000
UFT "C5'" "C4'" "H4'" 108.340 3.000
UFT "C5'" "C4'" "O4'" 109.470 3.000
UFT "C5'" "C4'" "C3'" 111.000 3.000
UFT "H4'" "C4'" "O4'" 109.470 3.000
UFT "H4'" "C4'" "C3'" 108.340 3.000
UFT "O4'" "C4'" "C3'" 109.470 3.000
UFT "C4'" "O4'" "C1'" 111.800 3.000
UFT "O4'" "C1'" "H1'" 109.470 3.000
UFT "O4'" "C1'" N1 109.470 3.000
UFT "O4'" "C1'" "C2'" 109.470 3.000
UFT "H1'" "C1'" N1 109.470 3.000
UFT "H1'" "C1'" "C2'" 108.340 3.000
UFT N1 "C1'" "C2'" 109.470 3.000
UFT "C1'" N1 C2 120.000 3.000
UFT "C1'" N1 C6 120.000 3.000
UFT C2 N1 C6 120.000 3.000
UFT N1 C2 O2 120.000 3.000
UFT N1 C2 N3 120.000 3.000
UFT O2 C2 N3 120.000 3.000
UFT C2 N3 HN3 120.000 3.000
UFT C2 N3 C4 120.000 3.000
UFT HN3 N3 C4 120.000 3.000
UFT N3 C4 O4 120.000 3.000
UFT N3 C4 C5 120.000 3.000
UFT O4 C4 C5 120.000 3.000
UFT C4 C5 H5 120.000 3.000
UFT C4 C5 C6 120.000 3.000
UFT H5 C5 C6 120.000 3.000
UFT C5 C6 H6 120.000 3.000
UFT C5 C6 N1 120.000 3.000
UFT H6 C6 N1 120.000 3.000
UFT "C4'" "C3'" "H3'" 108.340 3.000
UFT "C4'" "C3'" "C2'" 111.000 3.000
UFT "C4'" "C3'" "O3'" 109.470 3.000
UFT "H3'" "C3'" "C2'" 108.340 3.000
UFT "H3'" "C3'" "O3'" 109.470 3.000
UFT "C2'" "C3'" "O3'" 109.470 3.000
UFT "C3'" "C2'" "H2'" 108.340 3.000
UFT "C3'" "C2'" "F2'" 109.500 3.000
UFT "C3'" "C2'" "C1'" 111.000 3.000
UFT "H2'" "C2'" "F2'" 109.500 3.000
UFT "H2'" "C2'" "C1'" 108.340 3.000
UFT "F2'" "C2'" "C1'" 109.500 3.000
UFT "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
UFT var_1 OP3 P "O5'" "C5'" 175.004 20.000 1
UFT var_2 P "O5'" "C5'" "C4'" -179.963 20.000 1
UFT var_3 "O5'" "C5'" "C4'" "C3'" -178.142 20.000 3
UFT var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
UFT var_5 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
UFT var_6 "O4'" "C1'" N1 C2 -129.628 20.000 1
UFT CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
UFT CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
UFT CONST_3 N1 C2 N3 C4 0.000 0.000 0
UFT CONST_4 C2 N3 C4 C5 0.000 0.000 0
UFT CONST_5 N3 C4 C5 C6 0.000 0.000 0
UFT CONST_6 C4 C5 C6 N1 0.000 0.000 0
UFT var_7 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
UFT var_8 "C4'" "C3'" "C2'" "F2'" -120.000 20.000 3
UFT var_9 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
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
UFT chir_01 "C2'" "F2'" "C1'" "C3'" negativ
UFT chir_02 "C4'" "C5'" "O4'" "C3'" negativ
UFT chir_03 "C1'" N1 "C2'" "O4'" negativ
UFT chir_04 "C3'" "C2'" "C4'" "O3'" 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
UFT plan-1 N1 0.020
UFT plan-1 C6 0.020
UFT plan-1 C2 0.020
UFT plan-1 "C1'" 0.020
UFT plan-1 N3 0.020
UFT plan-1 C4 0.020
UFT plan-1 C5 0.020
UFT plan-1 H6 0.020
UFT plan-1 O2 0.020
UFT plan-1 HN3 0.020
UFT plan-1 O4 0.020
UFT plan-1 H5 0.020
# ------------------------------------------------------
|
