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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
R5P R5P 'RIBOSE-5-PHOSPHATE ' non-polymer 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R5P
#
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
R5P O3P O OP -0.666 0.000 0.000 0.000
R5P P P P 0.000 -0.993 -0.280 -1.106
R5P O1P O OP -0.666 -1.176 -1.775 -1.251
R5P O2P O OP -0.666 -0.473 0.292 -2.407
R5P O5 O O2 0.000 -2.405 0.400 -0.744
R5P C5 C CH2 0.000 -2.841 -0.179 0.487
R5P H51 H H 0.000 -2.101 0.022 1.264
R5P H52 H H 0.000 -2.950 -1.258 0.361
R5P C4 C CH1 0.000 -4.185 0.427 0.889
R5P HC4 H H 0.000 -4.073 1.513 1.015
R5P O4 O OH1 0.000 -5.151 0.163 -0.130
R5P HO4 H H 0.000 -5.249 -0.792 -0.240
R5P C3 C CH1 0.000 -4.651 -0.192 2.207
R5P HC3 H H 0.000 -4.763 -1.278 2.082
R5P O3 O OH1 0.000 -3.686 0.072 3.226
R5P HO3 H H 0.000 -3.588 1.028 3.335
R5P C2 C CH1 0.000 -5.997 0.414 2.610
R5P HC2 H H 0.000 -5.885 1.501 2.736
R5P O2 O OH1 0.000 -6.963 0.150 1.591
R5P HO2 H H 0.000 -7.060 -0.805 1.480
R5P C1 C CH2 0.000 -6.462 -0.205 3.927
R5P H11 H H 0.000 -5.723 -0.003 4.705
R5P H12 H H 0.000 -6.571 -1.285 3.802
R5P O1 O OH1 0.000 -7.719 0.361 4.304
R5P HO1 H H 0.000 -8.012 -0.031 5.138
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
R5P O3P n/a P START
R5P P O3P O5 .
R5P O1P P . .
R5P O2P P . .
R5P O5 P C5 .
R5P C5 O5 C4 .
R5P H51 C5 . .
R5P H52 C5 . .
R5P C4 C5 C3 .
R5P HC4 C4 . .
R5P O4 C4 HO4 .
R5P HO4 O4 . .
R5P C3 C4 C2 .
R5P HC3 C3 . .
R5P O3 C3 HO3 .
R5P HO3 O3 . .
R5P C2 C3 C1 .
R5P HC2 C2 . .
R5P O2 C2 HO2 .
R5P HO2 O2 . .
R5P C1 C2 O1 .
R5P H11 C1 . .
R5P H12 C1 . .
R5P O1 C1 HO1 .
R5P HO1 O1 . END
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
R5P O1 C1 single 1.432 0.020
R5P C1 C2 single 1.524 0.020
R5P H11 C1 single 1.092 0.020
R5P H12 C1 single 1.092 0.020
R5P HO1 O1 single 0.967 0.020
R5P O2 C2 single 1.432 0.020
R5P C2 C3 single 1.524 0.020
R5P HC2 C2 single 1.099 0.020
R5P HO2 O2 single 0.967 0.020
R5P O3 C3 single 1.432 0.020
R5P C3 C4 single 1.524 0.020
R5P HC3 C3 single 1.099 0.020
R5P HO3 O3 single 0.967 0.020
R5P O4 C4 single 1.432 0.020
R5P C4 C5 single 1.524 0.020
R5P HC4 C4 single 1.099 0.020
R5P HO4 O4 single 0.967 0.020
R5P C5 O5 single 1.426 0.020
R5P H51 C5 single 1.092 0.020
R5P H52 C5 single 1.092 0.020
R5P O5 P single 1.610 0.020
R5P O1P P deloc 1.510 0.020
R5P O2P P deloc 1.510 0.020
R5P 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
R5P O3P P O1P 119.900 3.000
R5P O3P P O2P 119.900 3.000
R5P O3P P O5 108.200 3.000
R5P O1P P O2P 119.900 3.000
R5P O1P P O5 108.200 3.000
R5P O2P P O5 108.200 3.000
R5P P O5 C5 120.500 3.000
R5P O5 C5 H51 109.470 3.000
R5P O5 C5 H52 109.470 3.000
R5P O5 C5 C4 109.470 3.000
R5P H51 C5 H52 107.900 3.000
R5P H51 C5 C4 109.470 3.000
R5P H52 C5 C4 109.470 3.000
R5P C5 C4 HC4 108.340 3.000
R5P C5 C4 O4 109.470 3.000
R5P C5 C4 C3 111.000 3.000
R5P HC4 C4 O4 109.470 3.000
R5P HC4 C4 C3 108.340 3.000
R5P O4 C4 C3 109.470 3.000
R5P C4 O4 HO4 109.470 3.000
R5P C4 C3 HC3 108.340 3.000
R5P C4 C3 O3 109.470 3.000
R5P C4 C3 C2 111.000 3.000
R5P HC3 C3 O3 109.470 3.000
R5P HC3 C3 C2 108.340 3.000
R5P O3 C3 C2 109.470 3.000
R5P C3 O3 HO3 109.470 3.000
R5P C3 C2 HC2 108.340 3.000
R5P C3 C2 O2 109.470 3.000
R5P C3 C2 C1 111.000 3.000
R5P HC2 C2 O2 109.470 3.000
R5P HC2 C2 C1 108.340 3.000
R5P O2 C2 C1 109.470 3.000
R5P C2 O2 HO2 109.470 3.000
R5P C2 C1 H11 109.470 3.000
R5P C2 C1 H12 109.470 3.000
R5P C2 C1 O1 109.470 3.000
R5P H11 C1 H12 107.900 3.000
R5P H11 C1 O1 109.470 3.000
R5P H12 C1 O1 109.470 3.000
R5P 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
R5P var_1 O3P P O5 C5 -59.979 20.000 1
R5P var_2 P O5 C5 C4 -179.999 20.000 1
R5P var_3 O5 C5 C4 C3 -179.967 20.000 3
R5P var_4 C5 C4 O4 HO4 59.995 20.000 1
R5P var_5 C5 C4 C3 C2 -179.973 20.000 3
R5P var_6 C4 C3 O3 HO3 60.027 20.000 1
R5P var_7 C4 C3 C2 C1 -179.999 20.000 3
R5P var_8 C3 C2 O2 HO2 60.009 20.000 1
R5P var_9 C3 C2 C1 O1 -179.996 20.000 3
R5P var_10 C2 C1 O1 HO1 -179.947 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
R5P chir_01 C2 C1 O2 C3 positiv
R5P chir_02 C3 C2 O3 C4 positiv
R5P chir_03 C4 C3 O4 C5 positiv
# ------------------------------------------------------
|
