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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
DOI DOI '9-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYT' non-polymer 36 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOI
#
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
DOI O36 O OP -0.666 0.000 0.000 0.000
DOI P6 P P 0.000 0.000 0.000 0.000
DOI O16 O OP -0.666 0.000 0.000 0.000
DOI O26 O OP -0.666 0.000 0.000 0.000
DOI O6 O O2 0.000 0.000 0.000 0.000
DOI C6 C CR6 0.000 0.000 0.000 0.000
DOI N1 N NRD6 0.000 0.000 0.000 0.000
DOI C2 C CR16 0.000 0.000 0.000 0.000
DOI H2 H H 0.000 0.000 0.000 0.000
DOI N3 N NRD6 0.000 0.000 0.000 0.000
DOI C5 C CR56 0.000 0.000 0.000 0.000
DOI C4 C CR56 0.000 0.000 0.000 0.000
DOI N7 N NRD5 0.000 0.000 0.000 0.000
DOI C8 C CR15 0.000 0.000 0.000 0.000
DOI H8 H H 0.000 0.000 0.000 0.000
DOI N9 N NR5 0.000 0.000 0.000 0.000
DOI "C1'" C CH1 0.000 0.000 0.000 0.000
DOI "H1'" H H 0.000 0.000 0.000 0.000
DOI "O4'" O O2 0.000 0.000 0.000 0.000
DOI "C2'" C CH2 0.000 0.000 0.000 0.000
DOI "H2'1" H H 0.000 0.000 0.000 0.000
DOI "H2'2" H H 0.000 0.000 0.000 0.000
DOI "C3'" C CH1 0.000 0.000 0.000 0.000
DOI "H3'" H H 0.000 0.000 0.000 0.000
DOI "O3'" O OH1 0.000 0.000 0.000 0.000
DOI "HO3'" H H 0.000 0.000 0.000 0.000
DOI "C4'" C CH1 0.000 0.000 0.000 0.000
DOI "H4'" H H 0.000 0.000 0.000 0.000
DOI "C5'" C CH2 0.000 0.000 0.000 0.000
DOI "H5'1" H H 0.000 0.000 0.000 0.000
DOI "H5'2" H H 0.000 0.000 0.000 0.000
DOI "O5'" O O2 0.000 0.000 0.000 0.000
DOI PA P P 0.000 0.000 0.000 0.000
DOI O1A O OP -0.666 0.000 0.000 0.000
DOI O2A O OP -0.666 0.000 0.000 0.000
DOI O3A O OP -0.666 0.000 0.000 0.000
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
DOI O36 n/a P6 START
DOI P6 O36 O6 .
DOI O16 P6 . .
DOI O26 P6 . .
DOI O6 P6 C6 .
DOI C6 O6 C5 .
DOI N1 C6 C2 .
DOI C2 N1 N3 .
DOI H2 C2 . .
DOI N3 C2 . .
DOI C5 C6 N7 .
DOI C4 C5 . .
DOI N7 C5 C8 .
DOI C8 N7 N9 .
DOI H8 C8 . .
DOI N9 C8 "C1'" .
DOI "C1'" N9 "C2'" .
DOI "H1'" "C1'" . .
DOI "O4'" "C1'" . .
DOI "C2'" "C1'" "C3'" .
DOI "H2'1" "C2'" . .
DOI "H2'2" "C2'" . .
DOI "C3'" "C2'" "C4'" .
DOI "H3'" "C3'" . .
DOI "O3'" "C3'" "HO3'" .
DOI "HO3'" "O3'" . .
DOI "C4'" "C3'" "C5'" .
DOI "H4'" "C4'" . .
DOI "C5'" "C4'" "O5'" .
DOI "H5'1" "C5'" . .
DOI "H5'2" "C5'" . .
DOI "O5'" "C5'" PA .
DOI PA "O5'" O3A .
DOI O1A PA . .
DOI O2A PA . .
DOI O3A PA . END
DOI "C4'" "O4'" . ADD
DOI N9 C4 . ADD
DOI C4 N3 . 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
DOI O1A PA deloc 1.510 0.020
DOI O2A PA deloc 1.510 0.020
DOI O3A PA deloc 1.510 0.020
DOI PA "O5'" single 1.610 0.020
DOI "O5'" "C5'" single 1.426 0.020
DOI O16 P6 deloc 1.510 0.020
DOI O26 P6 deloc 1.510 0.020
DOI P6 O36 deloc 1.510 0.020
DOI O6 P6 single 1.610 0.020
DOI "C5'" "C4'" single 1.524 0.020
DOI "H5'1" "C5'" single 1.092 0.020
DOI "H5'2" "C5'" single 1.092 0.020
DOI "C4'" "O4'" single 1.426 0.020
DOI "C4'" "C3'" single 1.524 0.020
DOI "H4'" "C4'" single 1.099 0.020
DOI "O4'" "C1'" single 1.426 0.020
DOI "C1'" N9 single 1.485 0.020
DOI "C2'" "C1'" single 1.524 0.020
DOI "H1'" "C1'" single 1.099 0.020
DOI N9 C4 single 1.337 0.020
DOI N9 C8 single 1.337 0.020
DOI C4 N3 double 1.355 0.020
DOI C4 C5 single 1.490 0.020
DOI N3 C2 single 1.337 0.020
DOI C2 N1 double 1.337 0.020
DOI H2 C2 single 1.083 0.020
DOI N1 C6 single 1.350 0.020
DOI C6 O6 single 1.370 0.020
DOI C5 C6 double 1.490 0.020
DOI N7 C5 single 1.350 0.020
DOI C8 N7 double 1.350 0.020
DOI H8 C8 single 1.083 0.020
DOI "C3'" "C2'" single 1.524 0.020
DOI "H2'1" "C2'" single 1.092 0.020
DOI "H2'2" "C2'" single 1.092 0.020
DOI "O3'" "C3'" single 1.432 0.020
DOI "H3'" "C3'" single 1.099 0.020
DOI "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
DOI O36 P6 O16 119.900 3.000
DOI O36 P6 O26 119.900 3.000
DOI O36 P6 O6 108.200 3.000
DOI O16 P6 O26 119.900 3.000
DOI O16 P6 O6 108.200 3.000
DOI O26 P6 O6 108.200 3.000
DOI P6 O6 C6 120.000 3.000
DOI O6 C6 N1 120.000 3.000
DOI O6 C6 C5 120.000 3.000
DOI N1 C6 C5 120.000 3.000
DOI C6 N1 C2 120.000 3.000
DOI N1 C2 H2 120.000 3.000
DOI N1 C2 N3 120.000 3.000
DOI H2 C2 N3 120.000 3.000
DOI C2 N3 C4 120.000 3.000
DOI C6 C5 C4 120.000 3.000
DOI C6 C5 N7 132.000 3.000
DOI C4 C5 N7 108.000 3.000
DOI C5 C4 N9 108.000 3.000
DOI C5 C4 N3 120.000 3.000
DOI N9 C4 N3 132.000 3.000
DOI C5 N7 C8 108.000 3.000
DOI N7 C8 H8 126.000 3.000
DOI N7 C8 N9 108.000 3.000
DOI H8 C8 N9 126.000 3.000
DOI C8 N9 "C1'" 126.000 3.000
DOI C8 N9 C4 108.000 3.000
DOI "C1'" N9 C4 126.000 3.000
DOI N9 "C1'" "H1'" 109.470 3.000
DOI N9 "C1'" "O4'" 109.470 3.000
DOI N9 "C1'" "C2'" 109.470 3.000
DOI "H1'" "C1'" "O4'" 109.470 3.000
DOI "H1'" "C1'" "C2'" 108.340 3.000
DOI "O4'" "C1'" "C2'" 109.470 3.000
DOI "C1'" "O4'" "C4'" 111.800 3.000
DOI "C1'" "C2'" "H2'1" 109.470 3.000
DOI "C1'" "C2'" "H2'2" 109.470 3.000
DOI "C1'" "C2'" "C3'" 111.000 3.000
DOI "H2'1" "C2'" "H2'2" 107.900 3.000
DOI "H2'1" "C2'" "C3'" 109.470 3.000
DOI "H2'2" "C2'" "C3'" 109.470 3.000
DOI "C2'" "C3'" "H3'" 108.340 3.000
DOI "C2'" "C3'" "O3'" 109.470 3.000
DOI "C2'" "C3'" "C4'" 111.000 3.000
DOI "H3'" "C3'" "O3'" 109.470 3.000
DOI "H3'" "C3'" "C4'" 108.340 3.000
DOI "O3'" "C3'" "C4'" 109.470 3.000
DOI "C3'" "O3'" "HO3'" 109.470 3.000
DOI "C3'" "C4'" "H4'" 108.340 3.000
DOI "C3'" "C4'" "C5'" 111.000 3.000
DOI "C3'" "C4'" "O4'" 109.470 3.000
DOI "H4'" "C4'" "C5'" 108.340 3.000
DOI "H4'" "C4'" "O4'" 109.470 3.000
DOI "C5'" "C4'" "O4'" 109.470 3.000
DOI "C4'" "C5'" "H5'1" 109.470 3.000
DOI "C4'" "C5'" "H5'2" 109.470 3.000
DOI "C4'" "C5'" "O5'" 109.470 3.000
DOI "H5'1" "C5'" "H5'2" 107.900 3.000
DOI "H5'1" "C5'" "O5'" 109.470 3.000
DOI "H5'2" "C5'" "O5'" 109.470 3.000
DOI "C5'" "O5'" PA 120.500 3.000
DOI "O5'" PA O1A 108.200 3.000
DOI "O5'" PA O2A 108.200 3.000
DOI "O5'" PA O3A 108.200 3.000
DOI O1A PA O2A 119.900 3.000
DOI O1A PA O3A 119.900 3.000
DOI O2A PA O3A 119.900 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
DOI var_1 O36 P6 O6 C6 0.000 20.000 1
DOI var_2 P6 O6 C6 C5 0.000 20.000 1
DOI CONST_1 O6 C6 N1 C2 0.000 0.000 0
DOI CONST_2 C6 N1 C2 N3 0.000 0.000 0
DOI CONST_3 N1 C2 N3 C4 0.000 0.000 0
DOI CONST_4 O6 C6 C5 N7 0.000 0.000 0
DOI CONST_5 C6 C5 C4 N9 0.000 0.000 0
DOI CONST_6 C5 C4 N3 C2 0.000 0.000 0
DOI CONST_7 C6 C5 N7 C8 0.000 0.000 0
DOI CONST_8 C5 N7 C8 N9 0.000 0.000 0
DOI CONST_9 N7 C8 N9 "C1'" 0.000 0.000 0
DOI CONST_10 C8 N9 C4 C5 0.000 0.000 0
DOI var_3 C8 N9 "C1'" "C2'" 0.000 20.000 1
DOI var_4 N9 "C1'" "O4'" "C4'" 0.000 20.000 1
DOI var_5 N9 "C1'" "C2'" "C3'" 0.000 20.000 3
DOI var_6 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
DOI var_7 "C2'" "C3'" "O3'" "HO3'" 0.000 20.000 1
DOI var_8 "C2'" "C3'" "C4'" "C5'" 0.000 20.000 3
DOI var_9 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
DOI var_10 "C3'" "C4'" "C5'" "O5'" 0.000 20.000 3
DOI var_11 "C4'" "C5'" "O5'" PA 0.000 20.000 1
DOI var_12 "C5'" "O5'" PA O3A 0.000 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
DOI chir_01 "C4'" "C5'" "O4'" "C3'" positiv
DOI chir_02 "C1'" "O4'" N9 "C2'" positiv
DOI chir_03 "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
DOI plan-1 N9 0.020
DOI plan-1 "C1'" 0.020
DOI plan-1 C4 0.020
DOI plan-1 C8 0.020
DOI plan-1 N7 0.020
DOI plan-1 N3 0.020
DOI plan-1 C5 0.020
DOI plan-1 C2 0.020
DOI plan-1 N1 0.020
DOI plan-1 C6 0.020
DOI plan-1 H2 0.020
DOI plan-1 O6 0.020
DOI plan-1 H8 0.020
# ------------------------------------------------------
|
