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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
ISE ISE '(2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydr' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISE
#
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
ISE O2 O O 0.000 0.000 0.000 0.000
ISE C2 C C 0.000 -1.092 -0.301 0.418
ISE C3 C CH1 0.000 -1.336 -1.659 1.041
ISE H3 H H 0.000 -1.527 -1.542 2.117
ISE O3 O OH1 0.000 -0.191 -2.490 0.844
ISE HO3 H H 0.000 0.580 -2.080 1.259
ISE C4 C CH1 0.000 -2.559 -2.290 0.367
ISE H4 H H 0.000 -2.333 -2.489 -0.690
ISE O4 O OH1 0.000 -2.884 -3.518 1.024
ISE HO4 H H 0.000 -2.133 -4.124 0.964
ISE C5 C CH1 0.000 -3.745 -1.330 0.463
ISE H5 H H 0.000 -3.930 -1.084 1.518
ISE O5 O OH1 0.000 -4.907 -1.954 -0.089
ISE HO5 H H 0.000 -5.657 -1.348 -0.028
ISE C6 C CH1 0.000 -3.442 -0.046 -0.311
ISE H6 H H 0.000 -3.197 -0.296 -1.353
ISE O6 O OH1 0.000 -4.587 0.809 -0.284
ISE HO6 H H 0.000 -4.395 1.620 -0.774
ISE C1 C CH1 0.000 -2.250 0.668 0.335
ISE H1 H H 0.000 -2.524 1.004 1.345
ISE O1 O OH1 0.000 -1.876 1.794 -0.461
ISE HO1 H H 0.000 -1.120 2.239 -0.054
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
ISE O2 n/a C2 START
ISE C2 O2 C3 .
ISE C3 C2 C4 .
ISE H3 C3 . .
ISE O3 C3 HO3 .
ISE HO3 O3 . .
ISE C4 C3 C5 .
ISE H4 C4 . .
ISE O4 C4 HO4 .
ISE HO4 O4 . .
ISE C5 C4 C6 .
ISE H5 C5 . .
ISE O5 C5 HO5 .
ISE HO5 O5 . .
ISE C6 C5 C1 .
ISE H6 C6 . .
ISE O6 C6 HO6 .
ISE HO6 O6 . .
ISE C1 C6 O1 .
ISE H1 C1 . .
ISE O1 C1 HO1 .
ISE HO1 O1 . END
ISE 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
ISE C1 C6 single 1.524 0.020
ISE C1 C2 single 1.500 0.020
ISE O1 C1 single 1.432 0.020
ISE H1 C1 single 1.099 0.020
ISE HO1 O1 single 0.967 0.020
ISE C3 C2 single 1.500 0.020
ISE C2 O2 double 1.220 0.020
ISE O3 C3 single 1.432 0.020
ISE C4 C3 single 1.524 0.020
ISE H3 C3 single 1.099 0.020
ISE HO3 O3 single 0.967 0.020
ISE O4 C4 single 1.432 0.020
ISE C5 C4 single 1.524 0.020
ISE H4 C4 single 1.099 0.020
ISE HO4 O4 single 0.967 0.020
ISE O5 C5 single 1.432 0.020
ISE C6 C5 single 1.524 0.020
ISE H5 C5 single 1.099 0.020
ISE HO5 O5 single 0.967 0.020
ISE O6 C6 single 1.432 0.020
ISE H6 C6 single 1.099 0.020
ISE 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
ISE O2 C2 C3 120.500 3.000
ISE O2 C2 C1 120.500 3.000
ISE C3 C2 C1 120.000 3.000
ISE C2 C3 H3 108.810 3.000
ISE C2 C3 O3 109.470 3.000
ISE C2 C3 C4 109.470 3.000
ISE H3 C3 O3 109.470 3.000
ISE H3 C3 C4 108.340 3.000
ISE O3 C3 C4 109.470 3.000
ISE C3 O3 HO3 109.470 3.000
ISE C3 C4 H4 108.340 3.000
ISE C3 C4 O4 109.470 3.000
ISE C3 C4 C5 111.000 3.000
ISE H4 C4 O4 109.470 3.000
ISE H4 C4 C5 108.340 3.000
ISE O4 C4 C5 109.470 3.000
ISE C4 O4 HO4 109.470 3.000
ISE C4 C5 H5 108.340 3.000
ISE C4 C5 O5 109.470 3.000
ISE C4 C5 C6 111.000 3.000
ISE H5 C5 O5 109.470 3.000
ISE H5 C5 C6 108.340 3.000
ISE O5 C5 C6 109.470 3.000
ISE C5 O5 HO5 109.470 3.000
ISE C5 C6 H6 108.340 3.000
ISE C5 C6 O6 109.470 3.000
ISE C5 C6 C1 111.000 3.000
ISE H6 C6 O6 109.470 3.000
ISE H6 C6 C1 108.340 3.000
ISE O6 C6 C1 109.470 3.000
ISE C6 O6 HO6 109.470 3.000
ISE C6 C1 H1 108.340 3.000
ISE C6 C1 O1 109.470 3.000
ISE C6 C1 C2 109.470 3.000
ISE H1 C1 O1 109.470 3.000
ISE H1 C1 C2 108.810 3.000
ISE O1 C1 C2 109.470 3.000
ISE C1 O1 HO1 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
ISE var_1 O2 C2 C3 C4 -120.000 20.000 3
ISE var_2 C2 C3 O3 HO3 59.941 20.000 1
ISE var_3 C2 C3 C4 C5 -60.000 20.000 3
ISE var_4 C3 C4 O4 HO4 -59.939 20.000 1
ISE var_5 C3 C4 C5 C6 60.000 20.000 3
ISE var_6 C4 C5 O5 HO5 179.940 20.000 1
ISE var_7 C4 C5 C6 C1 -60.000 20.000 3
ISE var_8 C5 C6 O6 HO6 -179.934 20.000 1
ISE var_9 C5 C6 C1 O1 180.000 20.000 3
ISE var_10 C6 C1 C2 O2 120.000 20.000 3
ISE var_11 C6 C1 O1 HO1 -179.664 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
ISE chir_01 C1 O1 C2 C6 positiv
ISE chir_02 C3 C2 O3 C4 positiv
ISE chir_03 C4 C3 O4 C5 negativ
ISE chir_04 C5 C4 O5 C6 positiv
ISE chir_05 C6 C1 C5 O6 negativ
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
ISE plan-1 C2 0.020
ISE plan-1 C1 0.000
ISE plan-1 O2 0.000
ISE plan-1 C3 0.000
# ------------------------------------------------------
|
