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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
2DB 2DB '(S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXY' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DB
#
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
2DB O3 O OH1 0.000 0.000 0.000 0.000
2DB HO3 H H 0.000 -0.610 -0.700 -0.288
2DB C3 C CH2 0.000 -0.261 1.265 -0.763
2DB H31 H H 0.000 -1.329 1.494 -0.787
2DB H32 H H 0.000 0.117 1.192 -1.784
2DB C2 C CH1 0.000 0.489 2.386 -0.014
2DB H2 H H 0.000 1.469 1.979 0.273
2DB O2 O OH1 0.000 -0.220 2.752 1.256
2DB HO2 H H 0.000 0.273 2.421 2.026
2DB C1 C CH2 0.000 0.750 3.547 -0.952
2DB H11 H H 0.000 -0.208 3.911 -1.330
2DB H12 H H 0.000 1.357 3.190 -1.786
2DB O1 O O2 0.000 1.471 4.667 -0.247
2DB B B B -1.000 2.117 5.596 -1.179
2DB O5 O OH1 0.000 3.091 4.946 -2.043
2DB HO5 H H 0.000 2.978 5.007 -2.989
2DB O4 O OH1 0.000 2.851 6.582 -0.389
2DB HO4 H H 0.000 3.231 6.313 0.445
2DB O6 O OH1 0.000 1.070 6.275 -1.961
2DB HO6 H H 0.000 0.364 6.727 -1.498
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
2DB O3 n/a C3 START
2DB HO3 O3 . .
2DB C3 O3 C2 .
2DB H31 C3 . .
2DB H32 C3 . .
2DB C2 C3 C1 .
2DB H2 C2 . .
2DB O2 C2 HO2 .
2DB HO2 O2 . .
2DB C1 C2 O1 .
2DB H11 C1 . .
2DB H12 C1 . .
2DB O1 C1 B .
2DB B O1 O6 .
2DB O5 B HO5 .
2DB HO5 O5 . .
2DB O4 B HO4 .
2DB HO4 O4 . .
2DB O6 B HO6 .
2DB HO6 O6 . 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
2DB O6 B single 1.535 0.020
2DB O4 B single 1.535 0.020
2DB O5 B single 1.535 0.020
2DB B O1 single 1.434 0.020
2DB HO6 O6 single 0.967 0.020
2DB HO4 O4 single 0.967 0.020
2DB HO5 O5 single 0.967 0.020
2DB O1 C1 single 1.426 0.020
2DB C1 C2 single 1.524 0.020
2DB H11 C1 single 1.092 0.020
2DB H12 C1 single 1.092 0.020
2DB O2 C2 single 1.432 0.020
2DB C2 C3 single 1.524 0.020
2DB H2 C2 single 1.099 0.020
2DB HO2 O2 single 0.967 0.020
2DB C3 O3 single 1.432 0.020
2DB H31 C3 single 1.092 0.020
2DB H32 C3 single 1.092 0.020
2DB 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
2DB HO3 O3 C3 109.470 3.000
2DB O3 C3 H31 109.470 3.000
2DB O3 C3 H32 109.470 3.000
2DB O3 C3 C2 109.470 3.000
2DB H31 C3 H32 107.900 3.000
2DB H31 C3 C2 109.470 3.000
2DB H32 C3 C2 109.470 3.000
2DB C3 C2 H2 108.340 3.000
2DB C3 C2 O2 109.470 3.000
2DB C3 C2 C1 109.470 3.000
2DB H2 C2 O2 109.470 3.000
2DB H2 C2 C1 108.340 3.000
2DB O2 C2 C1 109.470 3.000
2DB C2 O2 HO2 109.470 3.000
2DB C2 C1 H11 109.470 3.000
2DB C2 C1 H12 109.470 3.000
2DB C2 C1 O1 109.470 3.000
2DB H11 C1 H12 107.900 3.000
2DB H11 C1 O1 109.470 3.000
2DB H12 C1 O1 109.470 3.000
2DB C1 O1 B 120.000 3.000
2DB O1 B O5 120.000 3.000
2DB O1 B O4 120.000 3.000
2DB O1 B O6 120.000 3.000
2DB O5 B O4 120.000 3.000
2DB O5 B O6 120.000 3.000
2DB O4 B O6 120.000 3.000
2DB B O5 HO5 120.000 3.000
2DB B O4 HO4 120.000 3.000
2DB B O6 HO6 120.000 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
2DB var_1 HO3 O3 C3 C2 166.373 20.000 1
2DB var_2 O3 C3 C2 C1 157.727 20.000 3
2DB var_3 C3 C2 O2 HO2 107.202 20.000 1
2DB var_4 C3 C2 C1 O1 179.449 20.000 3
2DB var_5 C2 C1 O1 B 161.499 20.000 1
2DB var_6 C1 O1 B O6 65.176 20.000 1
2DB var_7 O1 B O5 HO5 122.322 20.000 1
2DB var_8 O1 B O4 HO4 32.269 20.000 1
2DB var_9 O1 B O6 HO6 54.105 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
2DB chir_01 B O6 O4 O5 positiv
2DB chir_02 C2 C1 O2 C3 negativ
# ------------------------------------------------------
|
