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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
LIP LIP 'L-MYO-INOSITOL-1-PHOSPHATE ' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIP
#
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
LIP O9 O OP -0.666 0.000 0.000 0.000
LIP P1 P P 0.000 -1.031 -0.604 -0.928
LIP O7 O OP -0.666 -1.356 -2.011 -0.475
LIP O8 O OP -0.666 -0.481 -0.643 -2.337
LIP O1 O O2 0.000 -2.369 0.291 -0.900
LIP C1 C CH1 0.000 -2.773 0.386 0.468
LIP H1 H H 0.000 -2.065 -0.170 1.098
LIP C6 C CH1 0.000 -2.789 1.856 0.893
LIP H6 H H 0.000 -1.782 2.282 0.778
LIP O6 O OH1 0.000 -3.710 2.579 0.074
LIP HO6 H H 0.000 -3.720 3.508 0.343
LIP C5 C CH1 0.000 -3.222 1.958 2.357
LIP H5 H H 0.000 -2.514 1.402 2.988
LIP O5 O OH1 0.000 -3.237 3.331 2.755
LIP HO5 H H 0.000 -3.510 3.395 3.680
LIP C4 C CH1 0.000 -4.622 1.365 2.518
LIP H4 H H 0.000 -4.933 1.439 3.570
LIP O4 O OH1 0.000 -5.543 2.089 1.699
LIP HO4 H H 0.000 -5.552 3.017 1.968
LIP C3 C CH1 0.000 -4.607 -0.104 2.093
LIP H3 H H 0.000 -3.899 -0.661 2.724
LIP O3 O OH1 0.000 -5.915 -0.658 2.243
LIP HO3 H H 0.000 -6.188 -0.593 3.168
LIP C2 C CH1 0.000 -4.174 -0.206 0.629
LIP H2 H H 0.000 -4.882 0.350 -0.002
LIP O2 O OH1 0.000 -4.159 -1.579 0.231
LIP HO2 H H 0.000 -5.045 -1.953 0.334
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
LIP O9 n/a P1 START
LIP P1 O9 O1 .
LIP O7 P1 . .
LIP O8 P1 . .
LIP O1 P1 C1 .
LIP C1 O1 C6 .
LIP H1 C1 . .
LIP C6 C1 C5 .
LIP H6 C6 . .
LIP O6 C6 HO6 .
LIP HO6 O6 . .
LIP C5 C6 C4 .
LIP H5 C5 . .
LIP O5 C5 HO5 .
LIP HO5 O5 . .
LIP C4 C5 C3 .
LIP H4 C4 . .
LIP O4 C4 HO4 .
LIP HO4 O4 . .
LIP C3 C4 C2 .
LIP H3 C3 . .
LIP O3 C3 HO3 .
LIP HO3 O3 . .
LIP C2 C3 O2 .
LIP H2 C2 . .
LIP O2 C2 HO2 .
LIP HO2 O2 . END
LIP 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
LIP C1 C2 single 1.524 0.020
LIP C6 C1 single 1.524 0.020
LIP C1 O1 single 1.426 0.020
LIP H1 C1 single 1.099 0.020
LIP C2 C3 single 1.524 0.020
LIP O2 C2 single 1.432 0.020
LIP H2 C2 single 1.099 0.020
LIP C3 C4 single 1.524 0.020
LIP O3 C3 single 1.432 0.020
LIP H3 C3 single 1.099 0.020
LIP C4 C5 single 1.524 0.020
LIP O4 C4 single 1.432 0.020
LIP H4 C4 single 1.099 0.020
LIP C5 C6 single 1.524 0.020
LIP O5 C5 single 1.432 0.020
LIP H5 C5 single 1.099 0.020
LIP O6 C6 single 1.432 0.020
LIP H6 C6 single 1.099 0.020
LIP O1 P1 single 1.610 0.020
LIP O7 P1 deloc 1.510 0.020
LIP O8 P1 deloc 1.510 0.020
LIP P1 O9 deloc 1.510 0.020
LIP HO2 O2 single 0.967 0.020
LIP HO3 O3 single 0.967 0.020
LIP HO4 O4 single 0.967 0.020
LIP HO5 O5 single 0.967 0.020
LIP HO6 O6 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
LIP O9 P1 O7 119.900 3.000
LIP O9 P1 O8 119.900 3.000
LIP O9 P1 O1 108.200 3.000
LIP O7 P1 O8 119.900 3.000
LIP O7 P1 O1 108.200 3.000
LIP O8 P1 O1 108.200 3.000
LIP P1 O1 C1 120.500 3.000
LIP O1 C1 H1 109.470 3.000
LIP O1 C1 C6 109.470 3.000
LIP O1 C1 C2 109.470 3.000
LIP H1 C1 C6 108.340 3.000
LIP H1 C1 C2 108.340 3.000
LIP C6 C1 C2 111.000 3.000
LIP C1 C6 H6 108.340 3.000
LIP C1 C6 O6 109.470 3.000
LIP C1 C6 C5 111.000 3.000
LIP H6 C6 O6 109.470 3.000
LIP H6 C6 C5 108.340 3.000
LIP O6 C6 C5 109.470 3.000
LIP C6 O6 HO6 109.470 3.000
LIP C6 C5 H5 108.340 3.000
LIP C6 C5 O5 109.470 3.000
LIP C6 C5 C4 111.000 3.000
LIP H5 C5 O5 109.470 3.000
LIP H5 C5 C4 108.340 3.000
LIP O5 C5 C4 109.470 3.000
LIP C5 O5 HO5 109.470 3.000
LIP C5 C4 H4 108.340 3.000
LIP C5 C4 O4 109.470 3.000
LIP C5 C4 C3 111.000 3.000
LIP H4 C4 O4 109.470 3.000
LIP H4 C4 C3 108.340 3.000
LIP O4 C4 C3 109.470 3.000
LIP C4 O4 HO4 109.470 3.000
LIP C4 C3 H3 108.340 3.000
LIP C4 C3 O3 109.470 3.000
LIP C4 C3 C2 111.000 3.000
LIP H3 C3 O3 109.470 3.000
LIP H3 C3 C2 108.340 3.000
LIP O3 C3 C2 109.470 3.000
LIP C3 O3 HO3 109.470 3.000
LIP C3 C2 H2 108.340 3.000
LIP C3 C2 O2 109.470 3.000
LIP C3 C2 C1 111.000 3.000
LIP H2 C2 O2 109.470 3.000
LIP H2 C2 C1 108.340 3.000
LIP O2 C2 C1 109.470 3.000
LIP C2 O2 HO2 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
LIP var_1 O9 P1 O1 C1 -55.023 20.000 1
LIP var_2 P1 O1 C1 C6 119.998 20.000 1
LIP var_3 O1 C1 C2 C3 180.000 20.000 3
LIP var_4 O1 C1 C6 C5 180.000 20.000 3
LIP var_5 C1 C6 O6 HO6 -179.990 20.000 1
LIP var_6 C1 C6 C5 C4 -60.000 20.000 3
LIP var_7 C6 C5 O5 HO5 -179.949 20.000 1
LIP var_8 C6 C5 C4 C3 60.000 20.000 3
LIP var_9 C5 C4 O4 HO4 -59.948 20.000 1
LIP var_10 C5 C4 C3 C2 -60.000 20.000 3
LIP var_11 C4 C3 O3 HO3 -60.009 20.000 1
LIP var_12 C4 C3 C2 O2 180.000 20.000 3
LIP var_13 C3 C2 O2 HO2 59.959 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
LIP chir_01 C1 C2 C6 O1 positiv
LIP chir_02 C2 C1 C3 O2 positiv
LIP chir_03 C3 C2 C4 O3 negativ
LIP chir_04 C4 C3 C5 O4 negativ
LIP chir_05 C5 C4 C6 O5 negativ
LIP chir_06 C6 C1 C5 O6 positiv
# ------------------------------------------------------
|
