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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
IS3 IS3 'Isopentenyl Diphosphate Beta-S ' non-polymer 27 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IS3
#
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
IS3 O4 O O 0.000 0.000 0.000 0.000
IS3 P2 P P 0.000 -0.904 -0.827 -0.832
IS3 O5 O OH1 0.000 -0.911 -0.264 -2.339
IS3 H13 H H 0.000 -1.454 -0.694 -3.013
IS3 S6 S SH1 0.000 -0.226 -2.835 -0.830
IS3 H14 H H 0.000 1.009 -2.897 -1.328
IS3 O O O2 0.000 -2.395 -0.764 -0.228
IS3 P1 P P 0.000 -3.445 0.429 0.037
IS3 O2 O OP -0.500 -3.020 1.206 1.226
IS3 O3 O OP -0.500 -3.489 1.321 -1.147
IS3 O1 O O2 0.000 -4.908 -0.192 0.295
IS3 C1 C CH2 0.000 -6.077 0.613 0.458
IS3 H1 H H 0.000 -6.232 1.214 -0.440
IS3 H1A H H 0.000 -5.946 1.273 1.318
IS3 C2 C CH2 0.000 -7.291 -0.292 0.686
IS3 H2 H H 0.000 -7.133 -0.893 1.584
IS3 H2A H H 0.000 -7.419 -0.951 -0.175
IS3 C3 C CH1 0.000 -8.543 0.571 0.861
IS3 H11 H H 0.000 -8.378 1.296 1.671
IS3 C5 C CH3 0.000 -9.733 -0.324 1.212
IS3 H12 H H 0.000 -10.601 0.271 1.333
IS3 H5A H H 0.000 -9.892 -1.024 0.432
IS3 H5 H H 0.000 -9.533 -0.843 2.114
IS3 C4 C CH3 0.000 -8.833 1.318 -0.442
IS3 H4B H H 0.000 -8.009 1.938 -0.686
IS3 H4A H H 0.000 -8.992 0.620 -1.223
IS3 H4 H H 0.000 -9.700 1.915 -0.322
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
IS3 O4 n/a P2 START
IS3 P2 O4 O .
IS3 O5 P2 H13 .
IS3 H13 O5 . .
IS3 S6 P2 H14 .
IS3 H14 S6 . .
IS3 O P2 P1 .
IS3 P1 O O1 .
IS3 O2 P1 . .
IS3 O3 P1 . .
IS3 O1 P1 C1 .
IS3 C1 O1 C2 .
IS3 H1 C1 . .
IS3 H1A C1 . .
IS3 C2 C1 C3 .
IS3 H2 C2 . .
IS3 H2A C2 . .
IS3 C3 C2 C4 .
IS3 H11 C3 . .
IS3 C5 C3 H5 .
IS3 H12 C5 . .
IS3 H5A C5 . .
IS3 H5 C5 . .
IS3 C4 C3 H4 .
IS3 H4B C4 . .
IS3 H4A C4 . .
IS3 H4 C4 . 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
IS3 P1 O single 1.610 0.020
IS3 O P2 single 1.610 0.020
IS3 C1 O1 single 1.426 0.020
IS3 C2 C1 single 1.524 0.020
IS3 H1 C1 single 1.092 0.020
IS3 H1A C1 single 1.092 0.020
IS3 O1 P1 single 1.610 0.020
IS3 O2 P1 deloc 1.510 0.020
IS3 O3 P1 deloc 1.510 0.020
IS3 C3 C2 single 1.524 0.020
IS3 H2 C2 single 1.092 0.020
IS3 H2A C2 single 1.092 0.020
IS3 P2 O4 double 1.480 0.020
IS3 O5 P2 single 1.610 0.020
IS3 S6 P2 single 2.075 0.020
IS3 C4 C3 single 1.524 0.020
IS3 C5 C3 single 1.524 0.020
IS3 H4 C4 single 1.059 0.020
IS3 H4A C4 single 1.059 0.020
IS3 H4B C4 single 1.059 0.020
IS3 H5 C5 single 1.059 0.020
IS3 H5A C5 single 1.059 0.020
IS3 H11 C3 single 1.099 0.020
IS3 H12 C5 single 1.059 0.020
IS3 H13 O5 single 0.967 0.020
IS3 H14 S6 single 1.330 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
IS3 O4 P2 O5 109.500 3.000
IS3 O4 P2 S6 109.500 3.000
IS3 O4 P2 O 109.500 3.000
IS3 O5 P2 S6 109.500 3.000
IS3 O5 P2 O 109.500 3.000
IS3 S6 P2 O 109.500 3.000
IS3 P2 O5 H13 120.000 3.000
IS3 P2 S6 H14 109.500 3.000
IS3 P2 O P1 120.500 3.000
IS3 O P1 O2 108.200 3.000
IS3 O P1 O3 108.200 3.000
IS3 O P1 O1 102.600 3.000
IS3 O2 P1 O3 119.900 3.000
IS3 O2 P1 O1 108.200 3.000
IS3 O3 P1 O1 108.200 3.000
IS3 P1 O1 C1 120.500 3.000
IS3 O1 C1 H1 109.470 3.000
IS3 O1 C1 H1A 109.470 3.000
IS3 O1 C1 C2 109.470 3.000
IS3 H1 C1 H1A 107.900 3.000
IS3 H1 C1 C2 109.470 3.000
IS3 H1A C1 C2 109.470 3.000
IS3 C1 C2 H2 109.470 3.000
IS3 C1 C2 H2A 109.470 3.000
IS3 C1 C2 C3 111.000 3.000
IS3 H2 C2 H2A 107.900 3.000
IS3 H2 C2 C3 109.470 3.000
IS3 H2A C2 C3 109.470 3.000
IS3 C2 C3 H11 108.340 3.000
IS3 C2 C3 C5 111.000 3.000
IS3 C2 C3 C4 111.000 3.000
IS3 H11 C3 C5 108.340 3.000
IS3 H11 C3 C4 108.340 3.000
IS3 C5 C3 C4 111.000 3.000
IS3 C3 C5 H12 109.470 3.000
IS3 C3 C5 H5A 109.470 3.000
IS3 C3 C5 H5 109.470 3.000
IS3 H12 C5 H5A 109.470 3.000
IS3 H12 C5 H5 109.470 3.000
IS3 H5A C5 H5 109.470 3.000
IS3 C3 C4 H4B 109.470 3.000
IS3 C3 C4 H4A 109.470 3.000
IS3 C3 C4 H4 109.470 3.000
IS3 H4B C4 H4A 109.470 3.000
IS3 H4B C4 H4 109.470 3.000
IS3 H4A C4 H4 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
IS3 var_1 O4 P2 O5 H13 -179.943 20.000 1
IS3 var_2 O4 P2 S6 H14 -60.033 20.000 1
IS3 var_3 O4 P2 O P1 60.027 20.000 1
IS3 var_4 P2 O P1 O1 164.951 20.000 1
IS3 var_5 O P1 O1 C1 -175.000 20.000 1
IS3 var_6 P1 O1 C1 C2 -179.987 20.000 1
IS3 var_7 O1 C1 C2 C3 179.978 20.000 3
IS3 var_8 C1 C2 C3 C4 65.016 20.000 3
IS3 var_9 C2 C3 C5 H5 60.012 20.000 3
IS3 var_10 C2 C3 C4 H4 179.989 20.000 3
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
IS3 chir_01 C3 C2 C4 C5 negativ
# ------------------------------------------------------
|
