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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
PYY PYY 'D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSP' non-polymer 32 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYY
#
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
PYY O3P O OP -0.666 0.000 0.000 0.000
PYY P P P 0.000 -1.210 0.149 -0.896
PYY O1P O OP -0.666 -1.615 -1.208 -1.428
PYY O2P O OP -0.666 -0.871 1.063 -2.053
PYY "O5'" O O2 0.000 -2.428 0.781 -0.053
PYY "C5'" C CH2 0.000 -2.701 -0.122 1.018
PYY "H5'1" H H 0.000 -1.810 -0.226 1.641
PYY "H5'2" H H 0.000 -2.974 -1.098 0.610
PYY "C4'" C CH1 0.000 -3.855 0.420 1.862
PYY "H4'" H H 0.000 -3.589 1.396 2.290
PYY "C3'" C CH1 0.000 -4.223 -0.574 2.985
PYY "H3'" H H 0.000 -3.918 -1.593 2.712
PYY "O3'" O OH1 0.000 -3.618 -0.183 4.219
PYY H3T H H 0.000 -3.883 -0.798 4.916
PYY "C2'" C CH1 0.000 -5.762 -0.478 3.083
PYY "H2'" H H 0.000 -6.223 -1.450 2.856
PYY "O2'" O OH1 0.000 -6.155 -0.031 4.383
PYY "HO'2" H H 0.000 -5.854 -0.667 5.046
PYY "C1'" C CH1 0.000 -6.143 0.564 2.010
PYY "H1'" H H 0.000 -6.230 1.562 2.461
PYY "O4'" O O2 0.000 -5.053 0.533 1.064
PYY C1 C CR6 0.000 -7.436 0.177 1.339
PYY C2 C CR16 0.000 -7.416 -0.616 0.207
PYY H2 H H 0.000 -6.472 -0.956 -0.199
PYY C3 C CR16 0.000 -8.602 -0.974 -0.406
PYY H3 H H 0.000 -8.587 -1.602 -1.289
PYY C4 C CR16 0.000 -9.807 -0.531 0.107
PYY H4 H H 0.000 -10.736 -0.808 -0.376
PYY C5 C CR16 0.000 -9.826 0.266 1.236
PYY H5 H H 0.000 -10.770 0.613 1.638
PYY C6 C CR16 0.000 -8.641 0.620 1.851
PYY H6 H H 0.000 -8.656 1.246 2.735
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
PYY O3P n/a P START
PYY P O3P "O5'" .
PYY O1P P . .
PYY O2P P . .
PYY "O5'" P "C5'" .
PYY "C5'" "O5'" "C4'" .
PYY "H5'1" "C5'" . .
PYY "H5'2" "C5'" . .
PYY "C4'" "C5'" "C3'" .
PYY "H4'" "C4'" . .
PYY "C3'" "C4'" "C2'" .
PYY "H3'" "C3'" . .
PYY "O3'" "C3'" H3T .
PYY H3T "O3'" . .
PYY "C2'" "C3'" "C1'" .
PYY "H2'" "C2'" . .
PYY "O2'" "C2'" "HO'2" .
PYY "HO'2" "O2'" . .
PYY "C1'" "C2'" C1 .
PYY "H1'" "C1'" . .
PYY "O4'" "C1'" . .
PYY C1 "C1'" C2 .
PYY C2 C1 C3 .
PYY H2 C2 . .
PYY C3 C2 C4 .
PYY H3 C3 . .
PYY C4 C3 C5 .
PYY H4 C4 . .
PYY C5 C4 C6 .
PYY H5 C5 . .
PYY C6 C5 H6 .
PYY H6 C6 . END
PYY "C4'" "O4'" . ADD
PYY C1 C6 . 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
PYY O1P P deloc 1.510 0.020
PYY O2P P deloc 1.510 0.020
PYY "O5'" P single 1.610 0.020
PYY P O3P deloc 1.510 0.020
PYY "C5'" "O5'" single 1.426 0.020
PYY "C4'" "C5'" single 1.524 0.020
PYY "H5'1" "C5'" single 1.092 0.020
PYY "H5'2" "C5'" single 1.092 0.020
PYY "C4'" "O4'" single 1.426 0.020
PYY "C3'" "C4'" single 1.524 0.020
PYY "H4'" "C4'" single 1.099 0.020
PYY "O4'" "C1'" single 1.426 0.020
PYY C1 "C1'" single 1.480 0.020
PYY "C1'" "C2'" single 1.524 0.020
PYY "H1'" "C1'" single 1.099 0.020
PYY C1 C6 double 1.390 0.020
PYY C2 C1 single 1.390 0.020
PYY C6 C5 single 1.390 0.020
PYY H6 C6 single 1.083 0.020
PYY C3 C2 double 1.390 0.020
PYY H2 C2 single 1.083 0.020
PYY C4 C3 single 1.390 0.020
PYY H3 C3 single 1.083 0.020
PYY C5 C4 double 1.390 0.020
PYY H4 C4 single 1.083 0.020
PYY H5 C5 single 1.083 0.020
PYY "O2'" "C2'" single 1.432 0.020
PYY "C2'" "C3'" single 1.524 0.020
PYY "H2'" "C2'" single 1.099 0.020
PYY "HO'2" "O2'" single 0.967 0.020
PYY "O3'" "C3'" single 1.432 0.020
PYY "H3'" "C3'" single 1.099 0.020
PYY H3T "O3'" 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
PYY O3P P O1P 119.900 3.000
PYY O3P P O2P 119.900 3.000
PYY O3P P "O5'" 108.200 3.000
PYY O1P P O2P 119.900 3.000
PYY O1P P "O5'" 108.200 3.000
PYY O2P P "O5'" 108.200 3.000
PYY P "O5'" "C5'" 120.500 3.000
PYY "O5'" "C5'" "H5'1" 109.470 3.000
PYY "O5'" "C5'" "H5'2" 109.470 3.000
PYY "O5'" "C5'" "C4'" 109.470 3.000
PYY "H5'1" "C5'" "H5'2" 107.900 3.000
PYY "H5'1" "C5'" "C4'" 109.470 3.000
PYY "H5'2" "C5'" "C4'" 109.470 3.000
PYY "C5'" "C4'" "H4'" 108.340 3.000
PYY "C5'" "C4'" "C3'" 111.000 3.000
PYY "C5'" "C4'" "O4'" 109.470 3.000
PYY "H4'" "C4'" "C3'" 108.340 3.000
PYY "H4'" "C4'" "O4'" 109.470 3.000
PYY "C3'" "C4'" "O4'" 109.470 3.000
PYY "C4'" "C3'" "H3'" 108.340 3.000
PYY "C4'" "C3'" "O3'" 109.470 3.000
PYY "C4'" "C3'" "C2'" 111.000 3.000
PYY "H3'" "C3'" "O3'" 109.470 3.000
PYY "H3'" "C3'" "C2'" 108.340 3.000
PYY "O3'" "C3'" "C2'" 109.470 3.000
PYY "C3'" "O3'" H3T 109.470 3.000
PYY "C3'" "C2'" "H2'" 108.340 3.000
PYY "C3'" "C2'" "O2'" 109.470 3.000
PYY "C3'" "C2'" "C1'" 111.000 3.000
PYY "H2'" "C2'" "O2'" 109.470 3.000
PYY "H2'" "C2'" "C1'" 108.340 3.000
PYY "O2'" "C2'" "C1'" 109.470 3.000
PYY "C2'" "O2'" "HO'2" 109.470 3.000
PYY "C2'" "C1'" "H1'" 108.340 3.000
PYY "C2'" "C1'" "O4'" 109.470 3.000
PYY "C2'" "C1'" C1 109.470 3.000
PYY "H1'" "C1'" "O4'" 109.470 3.000
PYY "H1'" "C1'" C1 109.470 3.000
PYY "O4'" "C1'" C1 109.470 3.000
PYY "C1'" "O4'" "C4'" 111.800 3.000
PYY "C1'" C1 C2 120.000 3.000
PYY "C1'" C1 C6 120.000 3.000
PYY C2 C1 C6 120.000 3.000
PYY C1 C2 H2 120.000 3.000
PYY C1 C2 C3 120.000 3.000
PYY H2 C2 C3 120.000 3.000
PYY C2 C3 H3 120.000 3.000
PYY C2 C3 C4 120.000 3.000
PYY H3 C3 C4 120.000 3.000
PYY C3 C4 H4 120.000 3.000
PYY C3 C4 C5 120.000 3.000
PYY H4 C4 C5 120.000 3.000
PYY C4 C5 H5 120.000 3.000
PYY C4 C5 C6 120.000 3.000
PYY H5 C5 C6 120.000 3.000
PYY C5 C6 H6 120.000 3.000
PYY C5 C6 C1 120.000 3.000
PYY H6 C6 C1 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
PYY var_1 O3P P "O5'" "C5'" -60.073 20.000 1
PYY var_2 P "O5'" "C5'" "C4'" -179.934 20.000 1
PYY var_3 "O5'" "C5'" "C4'" "C3'" 176.949 20.000 3
PYY var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PYY var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
PYY var_6 "C4'" "C3'" "O3'" H3T 178.038 20.000 1
PYY var_7 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
PYY var_8 "C3'" "C2'" "O2'" "HO'2" -61.365 20.000 1
PYY var_9 "C3'" "C2'" "C1'" C1 150.000 20.000 3
PYY var_10 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
PYY var_11 "C2'" "C1'" C1 C2 -90.343 20.000 1
PYY CONST_1 "C1'" C1 C6 C5 180.000 0.000 0
PYY CONST_2 "C1'" C1 C2 C3 180.000 0.000 0
PYY CONST_3 C1 C2 C3 C4 0.000 0.000 0
PYY CONST_4 C2 C3 C4 C5 0.000 0.000 0
PYY CONST_5 C3 C4 C5 C6 0.000 0.000 0
PYY CONST_6 C4 C5 C6 C1 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
PYY chir_01 "C4'" "C5'" "O4'" "C3'" negativ
PYY chir_02 "C1'" "O4'" C1 "C2'" negativ
PYY chir_03 "C2'" "C1'" "O2'" "C3'" positiv
PYY chir_04 "C3'" "C4'" "C2'" "O3'" 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
PYY plan-1 C1 0.020
PYY plan-1 "C1'" 0.020
PYY plan-1 C6 0.020
PYY plan-1 C2 0.020
PYY plan-1 C3 0.020
PYY plan-1 C4 0.020
PYY plan-1 C5 0.020
PYY plan-1 H6 0.020
PYY plan-1 H2 0.020
PYY plan-1 H3 0.020
PYY plan-1 H4 0.020
PYY plan-1 H5 0.020
# ------------------------------------------------------
|
