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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
DRZ DRZ '3',4'-DIHYDROXY-PENTANAL-5'-PHOSPHAT' DNA 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRZ
#
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
DRZ OP3 O OP -0.666 0.000 0.000 0.000
DRZ P P P 0.000 0.287 -1.437 0.375
DRZ OP1 O OP -0.666 1.430 -2.079 -0.381
DRZ OP2 O OP -0.666 0.457 -1.378 1.877
DRZ "O5'" O O2 0.000 -1.150 -2.149 0.178
DRZ "C5'" C CH2 0.000 -2.274 -1.598 0.860
DRZ "H5'" H H 0.000 -2.422 -0.565 0.540
DRZ "H5''" H H 0.000 -2.092 -1.621 1.937
DRZ "C4'" C CH1 0.000 -3.522 -2.418 0.536
DRZ "H4'" H H 0.000 -3.661 -2.422 -0.554
DRZ "O4'" O OH1 0.000 -3.302 -3.765 0.969
DRZ "H4'O" H H 0.000 -4.091 -4.294 0.787
DRZ "C3'" C CH1 0.000 -4.811 -1.899 1.190
DRZ "H3'" H H 0.000 -4.660 -1.837 2.276
DRZ "C2'" C CH2 0.000 -6.008 -2.808 0.908
DRZ "H2'" H H 0.000 -5.784 -3.790 1.328
DRZ "H2''" H H 0.000 -6.112 -2.892 -0.176
DRZ "C1'" C C1 0.000 -7.299 -2.286 1.501
DRZ "H1'" H H 0.000 -8.182 -2.890 1.379
DRZ O1 O O 0.000 -7.416 -1.228 2.110
DRZ "O3'" O OH1 0.000 -5.121 -0.596 0.691
DRZ "HO3'" H H 0.000 -4.858 -0.592 -0.241
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
DRZ OP3 n/a P START
DRZ P OP3 "O5'" .
DRZ OP1 P . .
DRZ OP2 P . .
DRZ "O5'" P "C5'" .
DRZ "C5'" "O5'" "C4'" .
DRZ "H5'" "C5'" . .
DRZ "H5''" "C5'" . .
DRZ "C4'" "C5'" "C3'" .
DRZ "H4'" "C4'" . .
DRZ "O4'" "C4'" "H4'O" .
DRZ "H4'O" "O4'" . .
DRZ "C3'" "C4'" "O3'" .
DRZ "H3'" "C3'" . .
DRZ "C2'" "C3'" "C1'" .
DRZ "H2'" "C2'" . .
DRZ "H2''" "C2'" . .
DRZ "C1'" "C2'" O1 .
DRZ "H1'" "C1'" . .
DRZ O1 "C1'" . .
DRZ "O3'" "C3'" . END
DRZ "HO3'" "O3'" . .
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
DRZ OP1 P deloc 1.510 0.020
DRZ OP2 P deloc 1.510 0.020
DRZ P OP3 deloc 1.510 0.020
DRZ "O5'" P single 1.610 0.020
DRZ "C5'" "O5'" single 1.426 0.020
DRZ "C4'" "C5'" single 1.524 0.020
DRZ "H5'" "C5'" single 1.092 0.020
DRZ "H5''" "C5'" single 1.092 0.020
DRZ "O4'" "C4'" single 1.432 0.020
DRZ "C3'" "C4'" single 1.524 0.020
DRZ "H4'" "C4'" single 1.099 0.020
DRZ "H4'O" "O4'" single 0.967 0.020
DRZ "C2'" "C3'" single 1.524 0.020
DRZ "O3'" "C3'" single 1.432 0.020
DRZ "H3'" "C3'" single 1.099 0.020
DRZ "C1'" "C2'" single 1.510 0.020
DRZ "H2'" "C2'" single 1.092 0.020
DRZ "H2''" "C2'" single 1.092 0.020
DRZ O1 "C1'" double 1.220 0.020
DRZ "H1'" "C1'" single 1.077 0.020
DRZ "HO3'" "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
DRZ OP3 P OP1 119.900 3.000
DRZ OP3 P OP2 119.900 3.000
DRZ OP3 P "O5'" 108.200 3.000
DRZ OP1 P OP2 119.900 3.000
DRZ OP1 P "O5'" 108.200 3.000
DRZ OP2 P "O5'" 108.200 3.000
DRZ P "O5'" "C5'" 120.500 3.000
DRZ "O5'" "C5'" "H5'" 109.470 3.000
DRZ "O5'" "C5'" "H5''" 109.470 3.000
DRZ "O5'" "C5'" "C4'" 109.470 3.000
DRZ "H5'" "C5'" "H5''" 107.900 3.000
DRZ "H5'" "C5'" "C4'" 109.470 3.000
DRZ "H5''" "C5'" "C4'" 109.470 3.000
DRZ "C5'" "C4'" "H4'" 108.340 3.000
DRZ "C5'" "C4'" "O4'" 109.470 3.000
DRZ "C5'" "C4'" "C3'" 111.000 3.000
DRZ "H4'" "C4'" "O4'" 109.470 3.000
DRZ "H4'" "C4'" "C3'" 108.340 3.000
DRZ "O4'" "C4'" "C3'" 109.470 3.000
DRZ "C4'" "O4'" "H4'O" 109.470 3.000
DRZ "C4'" "C3'" "H3'" 108.340 3.000
DRZ "C4'" "C3'" "C2'" 111.000 3.000
DRZ "C4'" "C3'" "O3'" 109.470 3.000
DRZ "H3'" "C3'" "C2'" 108.340 3.000
DRZ "H3'" "C3'" "O3'" 109.470 3.000
DRZ "C2'" "C3'" "O3'" 109.470 3.000
DRZ "C3'" "C2'" "H2'" 109.470 3.000
DRZ "C3'" "C2'" "H2''" 109.470 3.000
DRZ "C3'" "C2'" "C1'" 109.470 3.000
DRZ "H2'" "C2'" "H2''" 107.900 3.000
DRZ "H2'" "C2'" "C1'" 109.470 3.000
DRZ "H2''" "C2'" "C1'" 109.470 3.000
DRZ "C2'" "C1'" "H1'" 120.000 3.000
DRZ "C2'" "C1'" O1 120.500 3.000
DRZ "H1'" "C1'" O1 123.000 3.000
DRZ "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
DRZ var_1 OP3 P "O5'" "C5'" -54.273 20.000 1
DRZ var_2 P "O5'" "C5'" "C4'" 179.961 20.000 1
DRZ var_3 "O5'" "C5'" "C4'" "C3'" -178.594 20.000 3
DRZ var_4 "C5'" "C4'" "O4'" "H4'O" 178.805 20.000 1
DRZ var_5 "C5'" "C4'" "C3'" "O3'" 63.673 20.000 3
DRZ var_6 "C4'" "C3'" "C2'" "C1'" -177.895 20.000 3
DRZ var_7 "C3'" "C2'" "C1'" O1 2.353 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
DRZ chir_01 "C4'" "C5'" "O4'" "C3'" negativ
DRZ chir_02 "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
DRZ plan-1 "C1'" 0.020
DRZ plan-1 "C2'" 0.000
DRZ plan-1 O1 0.000
DRZ plan-1 "H1'" 0.000
# ------------------------------------------------------
|
