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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
ORP ORP '2-DEOXY-5-PHOSPHONO-RIBOSE ' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ORP
#
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
ORP O3P O OP -0.666 0.000 0.000 0.000
ORP P P P 0.000 -0.560 -0.026 -1.405
ORP O1P O OP -0.666 -0.662 -1.457 -1.883
ORP O2P O OP -0.666 0.357 0.749 -2.327
ORP O5 O O2 0.000 -2.023 0.647 -1.413
ORP C5 C CH2 0.000 -2.838 -0.125 -0.530
ORP H51 H H 0.000 -2.406 -0.105 0.473
ORP H52 H H 0.000 -2.883 -1.156 -0.886
ORP C4 C CH1 0.000 -4.248 0.464 -0.491
ORP H4 H H 0.000 -4.206 1.508 -0.150
ORP C3 C CH1 0.000 -5.135 -0.363 0.462
ORP H3 H H 0.000 -4.734 -1.379 0.584
ORP O3 O OH1 0.000 -5.272 0.283 1.728
ORP HO3 H H 0.000 -5.901 -0.208 2.274
ORP C2 C CH2 0.000 -6.492 -0.394 -0.293
ORP H22 H H 0.000 -7.102 0.497 -0.130
ORP H21 H H 0.000 -7.088 -1.284 -0.084
ORP O4 O O2 0.000 -4.837 0.402 -1.796
ORP C1 C CH1 0.000 -6.009 -0.428 -1.764
ORP H1 H H 0.000 -5.756 -1.456 -2.058
ORP O1 O OH1 0.000 -7.015 0.101 -2.629
ORP HO1 H H 0.000 -6.692 0.094 -3.540
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
ORP O3P n/a P START
ORP P O3P O5 .
ORP O1P P . .
ORP O2P P . .
ORP O5 P C5 .
ORP C5 O5 C4 .
ORP H51 C5 . .
ORP H52 C5 . .
ORP C4 C5 O4 .
ORP H4 C4 . .
ORP C3 C4 C2 .
ORP H3 C3 . .
ORP O3 C3 HO3 .
ORP HO3 O3 . .
ORP C2 C3 H21 .
ORP H22 C2 . .
ORP H21 C2 . .
ORP O4 C4 C1 .
ORP C1 O4 O1 .
ORP H1 C1 . .
ORP O1 C1 HO1 .
ORP HO1 O1 . END
ORP C1 C2 . 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
ORP O1 C1 single 1.432 0.020
ORP C1 C2 single 1.524 0.020
ORP C1 O4 single 1.426 0.020
ORP H1 C1 single 1.099 0.020
ORP HO1 O1 single 0.967 0.020
ORP C2 C3 single 1.524 0.020
ORP H21 C2 single 1.092 0.020
ORP H22 C2 single 1.092 0.020
ORP O3 C3 single 1.432 0.020
ORP C3 C4 single 1.524 0.020
ORP H3 C3 single 1.099 0.020
ORP HO3 O3 single 0.967 0.020
ORP O4 C4 single 1.426 0.020
ORP C4 C5 single 1.524 0.020
ORP H4 C4 single 1.099 0.020
ORP C5 O5 single 1.426 0.020
ORP H51 C5 single 1.092 0.020
ORP H52 C5 single 1.092 0.020
ORP O5 P single 1.610 0.020
ORP O1P P deloc 1.510 0.020
ORP O2P P deloc 1.510 0.020
ORP P O3P deloc 1.510 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
ORP O3P P O1P 119.900 3.000
ORP O3P P O2P 119.900 3.000
ORP O3P P O5 108.200 3.000
ORP O1P P O2P 119.900 3.000
ORP O1P P O5 108.200 3.000
ORP O2P P O5 108.200 3.000
ORP P O5 C5 120.500 3.000
ORP O5 C5 H51 109.470 3.000
ORP O5 C5 H52 109.470 3.000
ORP O5 C5 C4 109.470 3.000
ORP H51 C5 H52 107.900 3.000
ORP H51 C5 C4 109.470 3.000
ORP H52 C5 C4 109.470 3.000
ORP C5 C4 H4 108.340 3.000
ORP C5 C4 C3 111.000 3.000
ORP C5 C4 O4 109.470 3.000
ORP H4 C4 C3 108.340 3.000
ORP H4 C4 O4 109.470 3.000
ORP C3 C4 O4 109.470 3.000
ORP C4 C3 H3 108.340 3.000
ORP C4 C3 O3 109.470 3.000
ORP C4 C3 C2 111.000 3.000
ORP H3 C3 O3 109.470 3.000
ORP H3 C3 C2 108.340 3.000
ORP O3 C3 C2 109.470 3.000
ORP C3 O3 HO3 109.470 3.000
ORP C3 C2 H22 109.470 3.000
ORP C3 C2 H21 109.470 3.000
ORP C3 C2 C1 111.000 3.000
ORP H22 C2 H21 107.900 3.000
ORP H22 C2 C1 109.470 3.000
ORP H21 C2 C1 109.470 3.000
ORP C4 O4 C1 111.800 3.000
ORP O4 C1 H1 109.470 3.000
ORP O4 C1 O1 109.470 3.000
ORP O4 C1 C2 109.470 3.000
ORP H1 C1 O1 109.470 3.000
ORP H1 C1 C2 108.340 3.000
ORP O1 C1 C2 109.470 3.000
ORP C1 O1 HO1 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
ORP var_1 O3P P O5 C5 -60.031 20.000 1
ORP var_2 P O5 C5 C4 179.973 20.000 1
ORP var_3 O5 C5 C4 O4 61.857 20.000 3
ORP var_4 C5 C4 C3 C2 -150.000 20.000 3
ORP var_5 C4 C3 O3 HO3 174.346 20.000 1
ORP var_6 C4 C3 C2 C1 30.000 20.000 3
ORP var_7 C5 C4 O4 C1 120.000 20.000 1
ORP var_8 C4 O4 C1 O1 150.000 20.000 1
ORP var_9 O4 C1 C2 C3 -30.000 20.000 3
ORP var_10 O4 C1 O1 HO1 62.749 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
ORP chir_01 C1 O1 C2 O4 positiv
ORP chir_02 C3 C2 O3 C4 positiv
ORP chir_03 C4 C3 O4 C5 positiv
# ------------------------------------------------------
|
