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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
2IP 2IP 'D-MYO-INOSITOL-1,4-BISPHOSPHATE ' non-polymer 30 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2IP
#
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
2IP O13 O OP -0.666 0.000 0.000 0.000
2IP P1 P P 0.000 -1.015 -0.640 0.922
2IP O11 O OP -0.666 -1.187 0.217 2.156
2IP O12 O OP -0.666 -0.530 -2.015 1.327
2IP O1 O O2 0.000 -2.426 -0.772 0.159
2IP C1 C CH1 0.000 -2.829 0.551 -0.197
2IP H1 H H 0.000 -2.072 1.270 0.148
2IP C6 C CH1 0.000 -4.171 0.870 0.463
2IP H6 H H 0.000 -4.481 1.888 0.190
2IP O6 O OH1 0.000 -4.038 0.778 1.883
2IP HO6 H H 0.000 -4.887 0.979 2.299
2IP C5 C CH1 0.000 -5.224 -0.129 -0.016
2IP H5 H H 0.000 -4.915 -1.147 0.257
2IP O5 O OH1 0.000 -6.479 0.169 0.600
2IP HO5 H H 0.000 -6.388 0.105 1.561
2IP C4 C CH1 0.000 -5.368 -0.030 -1.535
2IP H4 H H 0.000 -5.678 0.988 -1.808
2IP O4 O O2 0.000 -6.352 -0.964 -1.984
2IP P4 P P 0.000 -7.509 -0.109 -2.707
2IP O43 O OP -0.666 -8.106 0.868 -1.718
2IP O42 O OP -0.666 -8.589 -1.044 -3.207
2IP O41 O OP -0.666 -6.920 0.650 -3.875
2IP C3 C CH1 0.000 -4.025 -0.349 -2.195
2IP H3 H H 0.000 -3.715 -1.367 -1.922
2IP O3 O OH1 0.000 -4.158 -0.257 -3.615
2IP HO3 H H 0.000 -3.309 -0.458 -4.032
2IP C2 C CH1 0.000 -2.971 0.650 -1.716
2IP H2 H H 0.000 -2.006 0.421 -2.190
2IP O2 O OH1 0.000 -3.374 1.974 -2.071
2IP HO2 H H 0.000 -3.463 2.037 -3.032
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
2IP O13 n/a P1 START
2IP P1 O13 O1 .
2IP O11 P1 . .
2IP O12 P1 . .
2IP O1 P1 C1 .
2IP C1 O1 C6 .
2IP H1 C1 . .
2IP C6 C1 C5 .
2IP H6 C6 . .
2IP O6 C6 HO6 .
2IP HO6 O6 . .
2IP C5 C6 C4 .
2IP H5 C5 . .
2IP O5 C5 HO5 .
2IP HO5 O5 . .
2IP C4 C5 C3 .
2IP H4 C4 . .
2IP O4 C4 P4 .
2IP P4 O4 O41 .
2IP O43 P4 . .
2IP O42 P4 . .
2IP O41 P4 . .
2IP C3 C4 C2 .
2IP H3 C3 . .
2IP O3 C3 HO3 .
2IP HO3 O3 . .
2IP C2 C3 O2 .
2IP H2 C2 . .
2IP O2 C2 HO2 .
2IP HO2 O2 . END
2IP 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
2IP C1 C2 single 1.524 0.020
2IP C6 C1 single 1.524 0.020
2IP C1 O1 single 1.426 0.020
2IP H1 C1 single 1.099 0.020
2IP C2 C3 single 1.524 0.020
2IP O2 C2 single 1.432 0.020
2IP H2 C2 single 1.099 0.020
2IP C3 C4 single 1.524 0.020
2IP O3 C3 single 1.432 0.020
2IP H3 C3 single 1.099 0.020
2IP C4 C5 single 1.524 0.020
2IP O4 C4 single 1.426 0.020
2IP H4 C4 single 1.099 0.020
2IP C5 C6 single 1.524 0.020
2IP O5 C5 single 1.432 0.020
2IP H5 C5 single 1.099 0.020
2IP O6 C6 single 1.432 0.020
2IP H6 C6 single 1.099 0.020
2IP O1 P1 single 1.610 0.020
2IP HO2 O2 single 0.967 0.020
2IP HO3 O3 single 0.967 0.020
2IP P4 O4 single 1.610 0.020
2IP HO5 O5 single 0.967 0.020
2IP HO6 O6 single 0.967 0.020
2IP O41 P4 deloc 1.510 0.020
2IP O42 P4 deloc 1.510 0.020
2IP O43 P4 deloc 1.510 0.020
2IP O11 P1 deloc 1.510 0.020
2IP O12 P1 deloc 1.510 0.020
2IP P1 O13 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
2IP O13 P1 O11 119.900 3.000
2IP O13 P1 O12 119.900 3.000
2IP O13 P1 O1 108.200 3.000
2IP O11 P1 O12 119.900 3.000
2IP O11 P1 O1 108.200 3.000
2IP O12 P1 O1 108.200 3.000
2IP P1 O1 C1 120.500 3.000
2IP O1 C1 H1 109.470 3.000
2IP O1 C1 C6 109.470 3.000
2IP O1 C1 C2 109.470 3.000
2IP H1 C1 C6 108.340 3.000
2IP H1 C1 C2 108.340 3.000
2IP C6 C1 C2 111.000 3.000
2IP C1 C6 H6 108.340 3.000
2IP C1 C6 O6 109.470 3.000
2IP C1 C6 C5 111.000 3.000
2IP H6 C6 O6 109.470 3.000
2IP H6 C6 C5 108.340 3.000
2IP O6 C6 C5 109.470 3.000
2IP C6 O6 HO6 109.470 3.000
2IP C6 C5 H5 108.340 3.000
2IP C6 C5 O5 109.470 3.000
2IP C6 C5 C4 111.000 3.000
2IP H5 C5 O5 109.470 3.000
2IP H5 C5 C4 108.340 3.000
2IP O5 C5 C4 109.470 3.000
2IP C5 O5 HO5 109.470 3.000
2IP C5 C4 H4 108.340 3.000
2IP C5 C4 O4 109.470 3.000
2IP C5 C4 C3 111.000 3.000
2IP H4 C4 O4 109.470 3.000
2IP H4 C4 C3 108.340 3.000
2IP O4 C4 C3 109.470 3.000
2IP C4 O4 P4 120.500 3.000
2IP O4 P4 O43 108.200 3.000
2IP O4 P4 O42 108.200 3.000
2IP O4 P4 O41 108.200 3.000
2IP O43 P4 O42 119.900 3.000
2IP O43 P4 O41 119.900 3.000
2IP O42 P4 O41 119.900 3.000
2IP C4 C3 H3 108.340 3.000
2IP C4 C3 O3 109.470 3.000
2IP C4 C3 C2 111.000 3.000
2IP H3 C3 O3 109.470 3.000
2IP H3 C3 C2 108.340 3.000
2IP O3 C3 C2 109.470 3.000
2IP C3 O3 HO3 109.470 3.000
2IP C3 C2 H2 108.340 3.000
2IP C3 C2 O2 109.470 3.000
2IP C3 C2 C1 111.000 3.000
2IP H2 C2 O2 109.470 3.000
2IP H2 C2 C1 108.340 3.000
2IP O2 C2 C1 109.470 3.000
2IP 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
2IP var_1 O13 P1 O1 C1 -59.984 20.000 1
2IP var_2 P1 O1 C1 C6 -120.035 20.000 1
2IP var_3 O1 C1 C2 C3 60.000 20.000 3
2IP var_4 O1 C1 C6 C5 -60.000 20.000 3
2IP var_5 C1 C6 O6 HO6 -179.972 20.000 1
2IP var_6 C1 C6 C5 C4 -60.000 20.000 3
2IP var_7 C6 C5 O5 HO5 -60.025 20.000 1
2IP var_8 C6 C5 C4 C3 60.000 20.000 3
2IP var_9 C5 C4 O4 P4 120.018 20.000 1
2IP var_10 C4 O4 P4 O41 60.056 20.000 1
2IP var_11 C5 C4 C3 C2 -60.000 20.000 3
2IP var_12 C4 C3 O3 HO3 179.971 20.000 1
2IP var_13 C4 C3 C2 O2 -60.000 20.000 3
2IP var_14 C3 C2 O2 HO2 -60.076 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
2IP chir_01 C1 C2 C6 O1 negativ
2IP chir_02 C2 C1 C3 O2 negativ
2IP chir_03 C3 C2 C4 O3 negativ
2IP chir_04 C4 C3 C5 O4 positiv
2IP chir_05 C5 C4 C6 O5 negativ
2IP chir_06 C6 C1 C5 O6 negativ
# ------------------------------------------------------
|
