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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
ABF ABF 'BETA-D-ARABINOFURANOSE-5'-PHOSPHATE ' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABF
#
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
ABF O3X O OP -0.666 0.000 0.000 0.000
ABF "P'" P P 0.000 -0.554 0.111 1.404
ABF O1X O OP -0.666 -0.716 1.570 1.768
ABF O2X O OP -0.666 0.400 -0.550 2.375
ABF "O5'" O O2 0.000 -1.986 -0.622 1.475
ABF "C5'" C CH2 0.000 -2.837 0.043 0.540
ABF "H5'1" H H 0.000 -2.409 -0.038 -0.461
ABF "H5'2" H H 0.000 -2.924 1.096 0.814
ABF "C4'" C CH1 0.000 -4.221 -0.607 0.559
ABF "H4'" H H 0.000 -4.150 -1.665 0.271
ABF "O1'" O O2 0.000 -4.818 -0.482 1.867
ABF "C3'" C CH1 0.000 -5.183 0.144 -0.388
ABF "H3'" H H 0.000 -4.850 1.182 -0.531
ABF "O3'" O OH1 0.000 -5.278 -0.530 -1.645
ABF HB H H 0.000 -5.883 -0.047 -2.224
ABF "C2'" C CH1 0.000 -6.542 0.108 0.351
ABF "H2'" H H 0.000 -7.291 -0.431 -0.245
ABF "O2'" O OH1 0.000 -6.991 1.433 0.641
ABF HA H H 0.000 -7.840 1.392 1.101
ABF "C1'" C CH1 0.000 -6.236 -0.658 1.656
ABF "H1'" H H 0.000 -6.476 -1.724 1.539
ABF O1 O OH1 0.000 -6.974 -0.099 2.745
ABF H1 H H 0.000 -6.754 -0.572 3.559
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
ABF O3X n/a "P'" START
ABF "P'" O3X "O5'" .
ABF O1X "P'" . .
ABF O2X "P'" . .
ABF "O5'" "P'" "C5'" .
ABF "C5'" "O5'" "C4'" .
ABF "H5'1" "C5'" . .
ABF "H5'2" "C5'" . .
ABF "C4'" "C5'" "C3'" .
ABF "H4'" "C4'" . .
ABF "O1'" "C4'" . .
ABF "C3'" "C4'" "C2'" .
ABF "H3'" "C3'" . .
ABF "O3'" "C3'" HB .
ABF HB "O3'" . .
ABF "C2'" "C3'" "C1'" .
ABF "H2'" "C2'" . .
ABF "O2'" "C2'" HA .
ABF HA "O2'" . .
ABF "C1'" "C2'" O1 .
ABF "H1'" "C1'" . .
ABF O1 "C1'" H1 .
ABF H1 O1 . END
ABF "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
ABF "C1'" "O1'" single 1.426 0.020
ABF "C1'" "C2'" single 1.524 0.020
ABF O1 "C1'" single 1.432 0.020
ABF "H1'" "C1'" single 1.099 0.020
ABF "O1'" "C4'" single 1.426 0.020
ABF "O2'" "C2'" single 1.432 0.020
ABF "C2'" "C3'" single 1.524 0.020
ABF "H2'" "C2'" single 1.099 0.020
ABF HA "O2'" single 0.967 0.020
ABF "O3'" "C3'" single 1.432 0.020
ABF "C3'" "C4'" single 1.524 0.020
ABF "H3'" "C3'" single 1.099 0.020
ABF HB "O3'" single 0.967 0.020
ABF "C4'" "C5'" single 1.524 0.020
ABF "H4'" "C4'" single 1.099 0.020
ABF "C5'" "O5'" single 1.426 0.020
ABF "H5'1" "C5'" single 1.092 0.020
ABF "H5'2" "C5'" single 1.092 0.020
ABF "O5'" "P'" single 1.610 0.020
ABF O1X "P'" deloc 1.510 0.020
ABF O2X "P'" deloc 1.510 0.020
ABF "P'" O3X deloc 1.510 0.020
ABF H1 O1 single 0.967 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
ABF O3X "P'" O1X 119.900 3.000
ABF O3X "P'" O2X 119.900 3.000
ABF O3X "P'" "O5'" 108.200 3.000
ABF O1X "P'" O2X 119.900 3.000
ABF O1X "P'" "O5'" 108.200 3.000
ABF O2X "P'" "O5'" 108.200 3.000
ABF "P'" "O5'" "C5'" 120.500 3.000
ABF "O5'" "C5'" "H5'1" 109.470 3.000
ABF "O5'" "C5'" "H5'2" 109.470 3.000
ABF "O5'" "C5'" "C4'" 109.470 3.000
ABF "H5'1" "C5'" "H5'2" 107.900 3.000
ABF "H5'1" "C5'" "C4'" 109.470 3.000
ABF "H5'2" "C5'" "C4'" 109.470 3.000
ABF "C5'" "C4'" "H4'" 108.340 3.000
ABF "C5'" "C4'" "O1'" 109.470 3.000
ABF "C5'" "C4'" "C3'" 111.000 3.000
ABF "H4'" "C4'" "O1'" 109.470 3.000
ABF "H4'" "C4'" "C3'" 108.340 3.000
ABF "O1'" "C4'" "C3'" 109.470 3.000
ABF "C4'" "O1'" "C1'" 111.800 3.000
ABF "C4'" "C3'" "H3'" 108.340 3.000
ABF "C4'" "C3'" "O3'" 109.470 3.000
ABF "C4'" "C3'" "C2'" 111.000 3.000
ABF "H3'" "C3'" "O3'" 109.470 3.000
ABF "H3'" "C3'" "C2'" 108.340 3.000
ABF "O3'" "C3'" "C2'" 109.470 3.000
ABF "C3'" "O3'" HB 109.470 3.000
ABF "C3'" "C2'" "H2'" 108.340 3.000
ABF "C3'" "C2'" "O2'" 109.470 3.000
ABF "C3'" "C2'" "C1'" 111.000 3.000
ABF "H2'" "C2'" "O2'" 109.470 3.000
ABF "H2'" "C2'" "C1'" 108.340 3.000
ABF "O2'" "C2'" "C1'" 109.470 3.000
ABF "C2'" "O2'" HA 109.470 3.000
ABF "C2'" "C1'" "H1'" 108.340 3.000
ABF "C2'" "C1'" O1 109.470 3.000
ABF "C2'" "C1'" "O1'" 109.470 3.000
ABF "H1'" "C1'" O1 109.470 3.000
ABF "H1'" "C1'" "O1'" 109.470 3.000
ABF O1 "C1'" "O1'" 109.470 3.000
ABF "C1'" O1 H1 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
ABF var_1 O3X "P'" "O5'" "C5'" -59.969 20.000 1
ABF var_2 "P'" "O5'" "C5'" "C4'" -179.964 20.000 1
ABF var_3 "O5'" "C5'" "C4'" "C3'" 176.897 20.000 3
ABF var_4 "C5'" "C4'" "O1'" "C1'" 150.000 20.000 1
ABF var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ABF var_6 "C4'" "C3'" "O3'" HB 179.987 20.000 1
ABF var_7 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ABF var_8 "C3'" "C2'" "O2'" HA 179.920 20.000 1
ABF var_9 "C3'" "C2'" "C1'" O1 150.000 20.000 3
ABF var_10 "C2'" "C1'" "O1'" "C4'" -30.000 20.000 1
ABF var_11 "C2'" "C1'" O1 H1 -178.413 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
ABF chir_01 "C1'" "O1'" "C2'" O1 positiv
ABF chir_02 "C2'" "C1'" "O2'" "C3'" negativ
ABF chir_03 "C3'" "C2'" "O3'" "C4'" positiv
ABF chir_04 "C4'" "O1'" "C3'" "C5'" negativ
# ------------------------------------------------------
|
