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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
IP2 IP2 'D-MYO-INOSITOL-4,5-BISPHOSPHATE ' non-polymer 30 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP2
#
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
IP2 O53 O OP -0.666 0.000 0.000 0.000
IP2 P5 P P 0.000 -0.259 -1.199 0.885
IP2 O51 O OP -0.666 0.211 -0.899 2.292
IP2 O52 O OP -0.666 0.495 -2.396 0.347
IP2 O5 O O2 0.000 -1.837 -1.521 0.904
IP2 C5 C CH1 0.000 -2.489 -0.360 1.419
IP2 H5 H H 0.000 -1.739 0.409 1.651
IP2 C6 C CH1 0.000 -3.254 -0.728 2.692
IP2 H6 H H 0.000 -4.003 -1.497 2.459
IP2 O6 O OH1 0.000 -2.340 -1.233 3.668
IP2 HO6 H H 0.000 -2.825 -1.465 4.472
IP2 C1 C CH1 0.000 -3.954 0.515 3.244
IP2 H1 H H 0.000 -3.204 1.285 3.476
IP2 O1 O OH1 0.000 -4.668 0.173 4.433
IP2 HO1 H H 0.000 -5.109 0.959 4.781
IP2 C4 C CH1 0.000 -3.467 0.180 0.375
IP2 H4 H H 0.000 -4.216 -0.589 0.142
IP2 O4 O O2 0.000 -2.753 0.524 -0.814
IP2 P4 P P 0.000 -3.363 -0.376 -1.999
IP2 O43 O OP -0.666 -3.179 -1.841 -1.667
IP2 O42 O OP -0.666 -2.646 -0.060 -3.293
IP2 O41 O OP -0.666 -4.838 -0.076 -2.154
IP2 C3 C CH1 0.000 -4.167 1.424 0.927
IP2 H3 H H 0.000 -3.417 2.193 1.159
IP2 O3 O OH1 0.000 -5.081 1.929 -0.048
IP2 HO3 H H 0.000 -5.522 2.715 0.301
IP2 C2 C CH1 0.000 -4.931 1.056 2.200
IP2 H2 H H 0.000 -5.433 1.950 2.597
IP2 O2 O OH1 0.000 -5.906 0.057 1.897
IP2 HO2 H H 0.000 -6.389 -0.175 2.702
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
IP2 O53 n/a P5 START
IP2 P5 O53 O5 .
IP2 O51 P5 . .
IP2 O52 P5 . .
IP2 O5 P5 C5 .
IP2 C5 O5 C4 .
IP2 H5 C5 . .
IP2 C6 C5 C1 .
IP2 H6 C6 . .
IP2 O6 C6 HO6 .
IP2 HO6 O6 . .
IP2 C1 C6 O1 .
IP2 H1 C1 . .
IP2 O1 C1 HO1 .
IP2 HO1 O1 . .
IP2 C4 C5 C3 .
IP2 H4 C4 . .
IP2 O4 C4 P4 .
IP2 P4 O4 O41 .
IP2 O43 P4 . .
IP2 O42 P4 . .
IP2 O41 P4 . .
IP2 C3 C4 C2 .
IP2 H3 C3 . .
IP2 O3 C3 HO3 .
IP2 HO3 O3 . .
IP2 C2 C3 O2 .
IP2 H2 C2 . .
IP2 O2 C2 HO2 .
IP2 HO2 O2 . END
IP2 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
IP2 C1 C2 single 1.524 0.020
IP2 C1 C6 single 1.524 0.020
IP2 O1 C1 single 1.432 0.020
IP2 H1 C1 single 1.099 0.020
IP2 C2 C3 single 1.524 0.020
IP2 O2 C2 single 1.432 0.020
IP2 H2 C2 single 1.099 0.020
IP2 C3 C4 single 1.524 0.020
IP2 O3 C3 single 1.432 0.020
IP2 H3 C3 single 1.099 0.020
IP2 C4 C5 single 1.524 0.020
IP2 O4 C4 single 1.426 0.020
IP2 H4 C4 single 1.099 0.020
IP2 C6 C5 single 1.524 0.020
IP2 C5 O5 single 1.426 0.020
IP2 H5 C5 single 1.099 0.020
IP2 O6 C6 single 1.432 0.020
IP2 H6 C6 single 1.099 0.020
IP2 HO1 O1 single 0.967 0.020
IP2 HO2 O2 single 0.967 0.020
IP2 HO3 O3 single 0.967 0.020
IP2 P4 O4 single 1.610 0.020
IP2 O5 P5 single 1.610 0.020
IP2 HO6 O6 single 0.967 0.020
IP2 O41 P4 deloc 1.510 0.020
IP2 O42 P4 deloc 1.510 0.020
IP2 O43 P4 deloc 1.510 0.020
IP2 O51 P5 deloc 1.510 0.020
IP2 O52 P5 deloc 1.510 0.020
IP2 P5 O53 deloc 1.510 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
IP2 O53 P5 O51 119.900 3.000
IP2 O53 P5 O52 119.900 3.000
IP2 O53 P5 O5 108.200 3.000
IP2 O51 P5 O52 119.900 3.000
IP2 O51 P5 O5 108.200 3.000
IP2 O52 P5 O5 108.200 3.000
IP2 P5 O5 C5 120.500 3.000
IP2 O5 C5 H5 109.470 3.000
IP2 O5 C5 C6 109.470 3.000
IP2 O5 C5 C4 109.470 3.000
IP2 H5 C5 C6 108.340 3.000
IP2 H5 C5 C4 108.340 3.000
IP2 C6 C5 C4 111.000 3.000
IP2 C5 C6 H6 108.340 3.000
IP2 C5 C6 O6 109.470 3.000
IP2 C5 C6 C1 111.000 3.000
IP2 H6 C6 O6 109.470 3.000
IP2 H6 C6 C1 108.340 3.000
IP2 O6 C6 C1 109.470 3.000
IP2 C6 O6 HO6 109.470 3.000
IP2 C6 C1 H1 108.340 3.000
IP2 C6 C1 O1 109.470 3.000
IP2 C6 C1 C2 111.000 3.000
IP2 H1 C1 O1 109.470 3.000
IP2 H1 C1 C2 108.340 3.000
IP2 O1 C1 C2 109.470 3.000
IP2 C1 O1 HO1 109.470 3.000
IP2 C5 C4 H4 108.340 3.000
IP2 C5 C4 O4 109.470 3.000
IP2 C5 C4 C3 111.000 3.000
IP2 H4 C4 O4 109.470 3.000
IP2 H4 C4 C3 108.340 3.000
IP2 O4 C4 C3 109.470 3.000
IP2 C4 O4 P4 120.500 3.000
IP2 O4 P4 O43 108.200 3.000
IP2 O4 P4 O42 108.200 3.000
IP2 O4 P4 O41 108.200 3.000
IP2 O43 P4 O42 119.900 3.000
IP2 O43 P4 O41 119.900 3.000
IP2 O42 P4 O41 119.900 3.000
IP2 C4 C3 H3 108.340 3.000
IP2 C4 C3 O3 109.470 3.000
IP2 C4 C3 C2 111.000 3.000
IP2 H3 C3 O3 109.470 3.000
IP2 H3 C3 C2 108.340 3.000
IP2 O3 C3 C2 109.470 3.000
IP2 C3 O3 HO3 109.470 3.000
IP2 C3 C2 H2 108.340 3.000
IP2 C3 C2 O2 109.470 3.000
IP2 C3 C2 C1 111.000 3.000
IP2 H2 C2 O2 109.470 3.000
IP2 H2 C2 C1 108.340 3.000
IP2 O2 C2 C1 109.470 3.000
IP2 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
IP2 var_1 O53 P5 O5 C5 -59.974 20.000 1
IP2 var_2 P5 O5 C5 C4 120.004 20.000 1
IP2 var_3 O5 C5 C6 C1 180.000 20.000 3
IP2 var_4 C5 C6 O6 HO6 -179.977 20.000 1
IP2 var_5 C5 C6 C1 O1 180.000 20.000 3
IP2 var_6 C6 C1 C2 C3 -60.000 20.000 3
IP2 var_7 C6 C1 O1 HO1 179.995 20.000 1
IP2 var_8 O5 C5 C4 C3 180.000 20.000 3
IP2 var_9 C5 C4 O4 P4 119.988 20.000 1
IP2 var_10 C4 O4 P4 O41 60.045 20.000 1
IP2 var_11 C5 C4 C3 C2 -60.000 20.000 3
IP2 var_12 C4 C3 O3 HO3 -179.936 20.000 1
IP2 var_13 C4 C3 C2 O2 -60.000 20.000 3
IP2 var_14 C3 C2 O2 HO2 -179.995 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
IP2 chir_01 C1 C2 C6 O1 positiv
IP2 chir_02 C2 C1 C3 O2 negativ
IP2 chir_03 C3 C2 C4 O3 negativ
IP2 chir_04 C4 C3 C5 O4 positiv
IP2 chir_05 C5 C4 C6 O5 negativ
IP2 chir_06 C6 C1 C5 O6 negativ
# ------------------------------------------------------
|
