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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
2DR 2DR '2-deoxy-beta-D-erythro-pentofuranose' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DR
#
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
2DR O5 O OH1 0.000 0.000 0.000 0.000
2DR H5 H H 0.000 0.737 0.225 0.584
2DR C5 C CH2 0.000 -1.229 0.393 0.614
2DR H51C H H 0.000 -1.218 1.470 0.792
2DR H52C H H 0.000 -1.344 -0.131 1.565
2DR C4 C CH1 0.000 -2.396 0.038 -0.310
2DR H4 H H 0.000 -2.232 0.473 -1.306
2DR C3 C CH1 0.000 -3.714 0.569 0.285
2DR H3 H H 0.000 -3.533 1.042 1.261
2DR O3 O OH1 0.000 -4.331 1.495 -0.612
2DR HA H H 0.000 -5.184 1.773 -0.252
2DR O4 O O2 0.000 -2.519 -1.391 -0.415
2DR C1 C CH1 0.000 -3.928 -1.683 -0.542
2DR H1 H H 0.000 -4.272 -1.494 -1.568
2DR O1 O OH1 0.000 -4.197 -3.034 -0.161
2DR HB H H 0.000 -3.775 -3.636 -0.789
2DR C2 C CH2 0.000 -4.595 -0.694 0.449
2DR H22C H H 0.000 -4.554 -1.035 1.485
2DR H21C H H 0.000 -5.627 -0.456 0.185
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
2DR O5 n/a C5 START
2DR H5 O5 . .
2DR C5 O5 C4 .
2DR H51C C5 . .
2DR H52C C5 . .
2DR C4 C5 O4 .
2DR H4 C4 . .
2DR C3 C4 O3 .
2DR H3 C3 . .
2DR O3 C3 HA .
2DR HA O3 . .
2DR O4 C4 C1 .
2DR C1 O4 C2 .
2DR H1 C1 . .
2DR O1 C1 HB .
2DR HB O1 . .
2DR C2 C1 H21C .
2DR H22C C2 . .
2DR H21C C2 . END
2DR C2 C3 . 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
2DR C2 C3 single 1.524 0.020
2DR C2 C1 single 1.524 0.020
2DR C3 C4 single 1.524 0.020
2DR O3 C3 single 1.432 0.020
2DR C4 C5 single 1.524 0.020
2DR O4 C4 single 1.426 0.020
2DR C5 O5 single 1.432 0.020
2DR O1 C1 single 1.432 0.020
2DR C1 O4 single 1.426 0.020
2DR H21C C2 single 1.092 0.020
2DR H22C C2 single 1.092 0.020
2DR H3 C3 single 1.099 0.020
2DR H1 C1 single 1.099 0.020
2DR H4 C4 single 1.099 0.020
2DR HA O3 single 0.967 0.020
2DR H51C C5 single 1.092 0.020
2DR H52C C5 single 1.092 0.020
2DR H5 O5 single 0.967 0.020
2DR HB O1 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
2DR H5 O5 C5 109.470 3.000
2DR O5 C5 H51C 109.470 3.000
2DR O5 C5 H52C 109.470 3.000
2DR O5 C5 C4 109.470 3.000
2DR H51C C5 H52C 107.900 3.000
2DR H51C C5 C4 109.470 3.000
2DR H52C C5 C4 109.470 3.000
2DR C5 C4 H4 108.340 3.000
2DR C5 C4 C3 111.000 3.000
2DR C5 C4 O4 109.470 3.000
2DR H4 C4 C3 108.340 3.000
2DR H4 C4 O4 109.470 3.000
2DR C3 C4 O4 109.470 3.000
2DR C4 C3 H3 108.340 3.000
2DR C4 C3 O3 109.470 3.000
2DR C4 C3 C2 111.000 3.000
2DR H3 C3 O3 109.470 3.000
2DR H3 C3 C2 108.340 3.000
2DR O3 C3 C2 109.470 3.000
2DR C3 O3 HA 109.470 3.000
2DR C4 O4 C1 111.800 3.000
2DR O4 C1 H1 109.470 3.000
2DR O4 C1 O1 109.470 3.000
2DR O4 C1 C2 109.470 3.000
2DR H1 C1 O1 109.470 3.000
2DR H1 C1 C2 108.340 3.000
2DR O1 C1 C2 109.470 3.000
2DR C1 O1 HB 109.470 3.000
2DR C1 C2 H22C 109.470 3.000
2DR C1 C2 H21C 109.470 3.000
2DR C1 C2 C3 111.000 3.000
2DR H22C C2 H21C 107.900 3.000
2DR H22C C2 C3 109.470 3.000
2DR H21C C2 C3 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
2DR var_1 H5 O5 C5 C4 179.990 20.000 1
2DR var_2 O5 C5 C4 O4 67.182 20.000 3
2DR var_3 C5 C4 C3 O3 120.000 20.000 3
2DR var_4 C4 C3 O3 HA 176.145 20.000 1
2DR var_5 C5 C4 O4 C1 150.000 20.000 1
2DR var_6 C4 O4 C1 C2 -30.000 20.000 1
2DR var_7 O4 C1 O1 HB -65.926 20.000 1
2DR var_8 O4 C1 C2 C3 30.000 20.000 3
2DR var_9 C1 C2 C3 C4 -30.000 20.000 3
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
2DR chir_01 C3 C2 C4 O3 negativ
2DR chir_02 C4 C3 C5 O4 negativ
2DR chir_03 C1 C2 O1 O4 positiv
# ------------------------------------------------------
|
