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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
ALU ALU 'METHYL HYDROGEN (S)-ACETYLPHOSPHONAT' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALU
#
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
ALU O2 O O 0.000 0.000 0.000 0.000
ALU P1 P P 0.000 -1.308 0.039 0.693
ALU O1 O OH1 0.000 -1.695 1.567 1.021
ALU H1 H H 0.000 -2.524 1.769 1.475
ALU C2 C C 0.000 -1.202 -0.904 2.238
ALU O5 O O 0.000 -1.922 -1.856 2.416
ALU C3 C CH3 0.000 -0.214 -0.498 3.302
ALU H3C3 H H 0.000 -0.056 0.548 3.259
ALU H3C2 H H 0.000 -0.594 -0.757 4.257
ALU H3C1 H H 0.000 0.706 -1.000 3.142
ALU O3 O O2 0.000 -2.436 -0.608 -0.255
ALU C5 C CH3 0.000 -2.688 -0.156 -1.587
ALU H5C3 H H 0.000 -1.812 -0.268 -2.170
ALU H5C2 H H 0.000 -3.471 -0.728 -2.013
ALU H5C1 H H 0.000 -2.970 0.865 -1.566
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
ALU O2 n/a P1 START
ALU P1 O2 O3 .
ALU O1 P1 H1 .
ALU H1 O1 . .
ALU C2 P1 C3 .
ALU O5 C2 . .
ALU C3 C2 H3C1 .
ALU H3C3 C3 . .
ALU H3C2 C3 . .
ALU H3C1 C3 . .
ALU O3 P1 C5 .
ALU C5 O3 H5C1 .
ALU H5C3 C5 . .
ALU H5C2 C5 . .
ALU 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
ALU C5 O3 single 1.426 0.020
ALU O3 P1 single 1.610 0.020
ALU C3 C2 single 1.500 0.020
ALU O5 C2 double 1.220 0.020
ALU C2 P1 single 1.715 0.020
ALU O1 P1 single 1.610 0.020
ALU P1 O2 double 1.480 0.020
ALU H5C1 C5 single 1.059 0.020
ALU H5C2 C5 single 1.059 0.020
ALU H5C3 C5 single 1.059 0.020
ALU H3C1 C3 single 1.059 0.020
ALU H3C2 C3 single 1.059 0.020
ALU H3C3 C3 single 1.059 0.020
ALU H1 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
ALU O2 P1 C2 109.500 3.000
ALU O2 P1 O1 109.500 3.000
ALU O2 P1 O3 109.500 3.000
ALU C2 P1 O1 109.500 3.000
ALU C2 P1 O3 109.500 3.000
ALU O1 P1 O3 109.500 3.000
ALU P1 C2 O5 120.000 3.000
ALU P1 C2 C3 120.000 3.000
ALU O5 C2 C3 123.000 3.000
ALU C2 C3 H3C3 109.470 3.000
ALU C2 C3 H3C2 109.470 3.000
ALU C2 C3 H3C1 109.470 3.000
ALU H3C3 C3 H3C2 109.470 3.000
ALU H3C3 C3 H3C1 109.470 3.000
ALU H3C2 C3 H3C1 109.470 3.000
ALU P1 O1 H1 120.000 3.000
ALU P1 O3 C5 120.000 3.000
ALU O3 C5 H5C3 109.470 3.000
ALU O3 C5 H5C2 109.470 3.000
ALU O3 C5 H5C1 109.470 3.000
ALU H5C3 C5 H5C2 109.470 3.000
ALU H5C3 C5 H5C1 109.470 3.000
ALU 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
ALU var_1 O2 P1 C2 C3 60.001 20.000 1
ALU var_2 P1 C2 C3 H3C1 -90.046 20.000 1
ALU var_3 O2 P1 O1 H1 -179.979 20.000 1
ALU var_4 O2 P1 O3 C5 -54.984 20.000 1
ALU var_5 P1 O3 C5 H5C1 -60.004 20.000 1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
ALU plan-1 C2 0.020
ALU plan-1 C3 0.000
ALU plan-1 O5 0.000
ALU plan-1 P1 0.000
# ------------------------------------------------------
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