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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
ALK ALK '(1R)-1-[DIHYDROXY(METHOXY)-LAMBDA^5^' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALK
#
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
ALK O2 O OH1 0.000 0.000 0.000 0.000
ALK H21 H H 0.000 -0.491 0.498 0.634
ALK P1 P P 0.000 0.898 -1.018 0.502
ALK O1 O OH1 0.000 1.314 -1.218 1.882
ALK H1 H H 0.000 0.911 -1.925 2.361
ALK C2 C CH1 0.000 0.054 -2.546 0.033
ALK H2 H H 0.000 -0.795 -2.748 0.701
ALK O5 O OH1 0.000 -0.365 -2.453 -1.299
ALK H5 H H 0.000 0.095 -1.719 -1.724
ALK C3 C CH3 0.000 1.042 -3.671 0.064
ALK H3C3 H H 0.000 1.913 -3.355 0.573
ALK H3C2 H H 0.000 0.613 -4.496 0.568
ALK H3C1 H H 0.000 1.287 -3.946 -0.927
ALK O3 O O2 0.000 2.141 -1.007 -0.380
ALK C5 C CH3 0.000 2.244 -2.036 -1.291
ALK H5C3 H H 0.000 3.260 -2.168 -1.543
ALK H5C2 H H 0.000 1.861 -2.917 -0.855
ALK H5C1 H H 0.000 1.687 -1.786 -2.152
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
ALK O2 n/a P1 START
ALK H21 O2 . .
ALK P1 O2 O3 .
ALK O1 P1 H1 .
ALK H1 O1 . .
ALK C2 P1 C3 .
ALK H2 C2 . .
ALK O5 C2 H5 .
ALK H5 O5 . .
ALK C3 C2 H3C1 .
ALK H3C3 C3 . .
ALK H3C2 C3 . .
ALK H3C1 C3 . .
ALK O3 P1 C5 .
ALK C5 O3 H5C1 .
ALK H5C3 C5 . .
ALK H5C2 C5 . .
ALK H5C1 C5 . 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
ALK C5 O3 single 1.426 0.020
ALK O3 P1 single 1.610 0.020
ALK C3 C2 single 1.524 0.020
ALK O5 C2 single 1.432 0.020
ALK C2 P1 single 1.815 0.020
ALK O1 P1 single 1.610 0.020
ALK H5C1 C5 single 1.059 0.020
ALK H5C2 C5 single 1.059 0.020
ALK H5C3 C5 single 1.059 0.020
ALK H3C1 C3 single 1.059 0.020
ALK H3C2 C3 single 1.059 0.020
ALK H3C3 C3 single 1.059 0.020
ALK H2 C2 single 1.099 0.020
ALK H5 O5 single 0.967 0.020
ALK H1 O1 single 0.967 0.020
ALK H21 O2 single 0.967 0.020
ALK P1 O2 single 1.610 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
ALK H21 O2 P1 120.000 3.000
ALK O2 P1 O1 109.500 3.000
ALK O2 P1 C2 109.500 3.000
ALK O2 P1 O3 109.500 3.000
ALK O1 P1 C2 109.500 3.000
ALK O1 P1 O3 109.500 3.000
ALK C2 P1 O3 109.500 3.000
ALK P1 O1 H1 120.000 3.000
ALK P1 C2 H2 109.500 3.000
ALK P1 C2 O5 109.500 3.000
ALK P1 C2 C3 109.500 3.000
ALK H2 C2 O5 109.470 3.000
ALK H2 C2 C3 108.340 3.000
ALK O5 C2 C3 109.470 3.000
ALK C2 O5 H5 109.470 3.000
ALK C2 C3 H3C3 109.470 3.000
ALK C2 C3 H3C2 109.470 3.000
ALK C2 C3 H3C1 109.470 3.000
ALK H3C3 C3 H3C2 109.470 3.000
ALK H3C3 C3 H3C1 109.470 3.000
ALK H3C2 C3 H3C1 109.470 3.000
ALK P1 O3 C5 120.000 3.000
ALK O3 C5 H5C3 109.470 3.000
ALK O3 C5 H5C2 109.470 3.000
ALK O3 C5 H5C1 109.470 3.000
ALK H5C3 C5 H5C2 109.470 3.000
ALK H5C3 C5 H5C1 109.470 3.000
ALK H5C2 C5 H5C1 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
ALK var_1 H21 O2 P1 O3 -142.408 20.000 1
ALK var_2 O2 P1 O1 H1 102.986 20.000 1
ALK var_3 O2 P1 C2 C3 161.277 20.000 1
ALK var_4 P1 C2 O5 H5 15.514 20.000 1
ALK var_5 P1 C2 C3 H3C1 -106.157 20.000 3
ALK var_6 O2 P1 O3 C5 -104.183 20.000 1
ALK var_7 P1 O3 C5 H5C1 83.367 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
ALK chir_01 C2 C3 O5 P1 positiv
# ------------------------------------------------------
|
