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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
DDA DDA '2,6-DIDEOXY-BETA-D-GLUCOSE ' pyranose 22 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDA
#
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
DDA C1 C CH1 0.000 0.000 0.000 0.000
DDA H1 H H 0.000 0.054 0.087 -1.094
DDA O1 O OH1 0.000 1.321 -0.085 0.536
DDA HO1 H H 0.000 1.816 0.710 0.299
DDA O5 O O2 0.000 -0.656 1.149 0.536
DDA C5 C CH1 0.000 -1.895 1.298 -0.153
DDA H5 H H 0.000 -1.713 1.296 -1.237
DDA C6 C CH3 0.000 -2.546 2.623 0.252
DDA H63 H H 0.000 -3.466 2.737 -0.261
DDA H62 H H 0.000 -2.723 2.626 1.296
DDA H61 H H 0.000 -1.902 3.425 0.001
DDA C4 C CH1 0.000 -2.830 0.141 0.207
DDA H4 H H 0.000 -2.995 0.125 1.293
DDA C3 C CH1 0.000 -2.187 -1.178 -0.234
DDA H3 H H 0.000 -2.118 -1.206 -1.331
DDA O3 O OH1 0.000 -2.974 -2.277 0.225
DDA HO3 H H 0.000 -2.557 -3.106 -0.045
DDA C2 C CH2 0.000 -0.781 -1.263 0.372
DDA H22 H H 0.000 -0.264 -2.140 -0.021
DDA H21 H H 0.000 -0.853 -1.340 1.459
DDA O4 O OH1 0.000 -4.081 0.310 -0.464
DDA HO4 H H 0.000 -4.635 -0.442 -0.215
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
DDA C1 n/a O5 START
DDA H1 C1 . .
DDA O1 C1 HO1 .
DDA HO1 O1 . .
DDA O5 C1 . END
DDA C5 O5 C4 .
DDA H5 C5 . .
DDA C6 C5 H61 .
DDA H63 C6 . .
DDA H62 C6 . .
DDA H61 C6 . .
DDA C4 C5 O4 .
DDA H4 C4 . .
DDA C3 C4 C2 .
DDA H3 C3 . .
DDA O3 C3 HO3 .
DDA HO3 O3 . .
DDA C2 C3 H21 .
DDA H22 C2 . .
DDA H21 C2 . .
DDA O4 C4 . .
DDA HO4 O4 . .
DDA 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
DDA C1 C2 single 1.524 0.020
DDA O5 C1 single 1.426 0.020
DDA O1 C1 single 1.432 0.020
DDA H1 C1 single 1.099 0.020
DDA C2 C3 single 1.524 0.020
DDA H21 C2 single 1.092 0.020
DDA H22 C2 single 1.092 0.020
DDA C3 C4 single 1.524 0.020
DDA O3 C3 single 1.432 0.020
DDA H3 C3 single 1.099 0.020
DDA C4 C5 single 1.524 0.020
DDA O4 C4 single 1.432 0.020
DDA H4 C4 single 1.099 0.020
DDA C6 C5 single 1.524 0.020
DDA C5 O5 single 1.426 0.020
DDA H5 C5 single 1.099 0.020
DDA H61 C6 single 1.059 0.020
DDA H62 C6 single 1.059 0.020
DDA H63 C6 single 1.059 0.020
DDA HO1 O1 single 0.967 0.020
DDA HO3 O3 single 0.967 0.020
DDA HO4 O4 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
DDA H1 C1 O1 109.470 3.000
DDA H1 C1 O5 109.470 3.000
DDA O1 C1 O5 109.470 3.000
DDA H1 C1 C2 108.340 3.000
DDA O1 C1 C2 109.470 3.000
DDA O5 C1 C2 109.470 3.000
DDA C1 O1 HO1 109.470 3.000
DDA C1 O5 C5 111.800 3.000
DDA O5 C5 H5 109.470 3.000
DDA O5 C5 C6 109.470 3.000
DDA O5 C5 C4 109.470 3.000
DDA H5 C5 C6 108.340 3.000
DDA H5 C5 C4 108.340 3.000
DDA C6 C5 C4 111.000 3.000
DDA C5 C6 H63 109.470 3.000
DDA C5 C6 H62 109.470 3.000
DDA C5 C6 H61 109.470 3.000
DDA H63 C6 H62 109.470 3.000
DDA H63 C6 H61 109.470 3.000
DDA H62 C6 H61 109.470 3.000
DDA C5 C4 H4 108.340 3.000
DDA C5 C4 C3 111.000 3.000
DDA C5 C4 O4 109.470 3.000
DDA H4 C4 C3 108.340 3.000
DDA H4 C4 O4 109.470 3.000
DDA C3 C4 O4 109.470 3.000
DDA C4 C3 H3 108.340 3.000
DDA C4 C3 O3 109.470 3.000
DDA C4 C3 C2 111.000 3.000
DDA H3 C3 O3 109.470 3.000
DDA H3 C3 C2 108.340 3.000
DDA O3 C3 C2 109.470 3.000
DDA C3 O3 HO3 109.470 3.000
DDA C3 C2 H22 109.470 3.000
DDA C3 C2 H21 109.470 3.000
DDA C3 C2 C1 111.000 3.000
DDA H22 C2 H21 107.900 3.000
DDA H22 C2 C1 109.470 3.000
DDA H21 C2 C1 109.470 3.000
DDA C4 O4 HO4 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
DDA var_1 O5 C1 O1 HO1 -59.969 20.000 1
DDA var_2 C1 O5 C5 C4 60.000 20.000 1
DDA var_3 O5 C5 C6 H61 59.857 20.000 3
DDA var_4 O5 C5 C4 O4 180.000 20.000 3
DDA var_5 C5 C4 C3 C2 60.000 20.000 3
DDA var_6 C4 C3 O3 HO3 -179.177 20.000 1
DDA var_7 C4 C3 C2 C1 -60.000 20.000 3
DDA var_8 C3 C2 C1 O5 60.000 20.000 3
DDA var_1 C5 O5 C1 C2 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
DDA chir_01 C1 C2 O5 O1 negativ
DDA chir_02 C3 C2 C4 O3 positiv
DDA chir_03 C4 C3 C5 O4 negativ
DDA chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
