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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
IRI IRI 'IRIDIUM HEXAMMINE ION ' non-polymer 25 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IRI
#
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
IRI N6 N NT3 0.000 0.000 0.000 0.000
IRI HN61 H H 0.000 0.041 -0.345 0.959
IRI HN62 H H 0.000 0.811 0.479 -0.393
IRI HN63 H H 0.000 -0.825 0.529 0.201
IRI IR IR IR 3.000 -0.040 -1.473 -1.694
IRI N5 N NT3 0.000 -0.066 -2.924 -3.428
IRI HN53 H H 0.000 -0.894 -3.064 -3.969
IRI HN52 H H 0.000 0.268 -3.650 -2.794
IRI HN51 H H 0.000 0.446 -2.713 -4.284
IRI N2 N NT3 0.000 1.345 -2.819 -0.561
IRI HN23 H H 0.000 1.253 -2.899 0.432
IRI HN22 H H 0.000 2.156 -2.340 -0.954
IRI HN21 H H 0.000 1.259 -3.830 -0.661
IRI N3 N NT3 0.000 1.701 -0.377 -2.652
IRI HN33 H H 0.000 2.223 -1.230 -2.646
IRI HN32 H H 0.000 2.511 0.102 -3.045
IRI HN31 H H 0.000 1.154 0.483 -2.695
IRI N4 N NT3 0.000 -1.438 -0.106 -2.836
IRI HN43 H H 0.000 -2.141 -0.487 -3.436
IRI HN42 H H 0.000 -0.627 0.374 -3.229
IRI HN41 H H 0.000 -2.158 0.422 -2.343
IRI N1 N NT3 0.000 -1.833 -2.532 -0.825
IRI HN13 H H 0.000 -1.917 -3.523 -0.926
IRI HN12 H H 0.000 -2.464 -1.919 -1.341
IRI HN11 H H 0.000 -1.928 -2.617 0.187
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
IRI N6 n/a IR START
IRI HN61 N6 . .
IRI HN62 N6 . .
IRI HN63 N6 . .
IRI IR N6 N1 .
IRI N5 IR HN51 .
IRI HN53 N5 . .
IRI HN52 N5 . .
IRI HN51 N5 . .
IRI N2 IR HN21 .
IRI HN23 N2 . .
IRI HN22 N2 . .
IRI HN21 N2 . .
IRI N3 IR HN31 .
IRI HN33 N3 . .
IRI HN32 N3 . .
IRI HN31 N3 . .
IRI N4 IR HN41 .
IRI HN43 N4 . .
IRI HN42 N4 . .
IRI HN41 N4 . .
IRI N1 IR HN11 .
IRI HN13 N1 . .
IRI HN12 N1 . .
IRI HN11 N1 . 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
IRI N1 IR single 2.035 0.020
IRI N2 IR single 2.035 0.020
IRI N3 IR single 2.035 0.020
IRI N4 IR single 2.035 0.020
IRI N5 IR single 2.035 0.020
IRI IR N6 single 2.035 0.020
IRI HN11 N1 single 1.033 0.020
IRI HN12 N1 single 1.033 0.020
IRI HN13 N1 single 1.033 0.020
IRI HN21 N2 single 1.033 0.020
IRI HN22 N2 single 1.033 0.020
IRI HN23 N2 single 1.033 0.020
IRI HN31 N3 single 1.033 0.020
IRI HN32 N3 single 1.033 0.020
IRI HN33 N3 single 1.033 0.020
IRI HN41 N4 single 1.033 0.020
IRI HN42 N4 single 1.033 0.020
IRI HN43 N4 single 1.033 0.020
IRI HN51 N5 single 1.033 0.020
IRI HN52 N5 single 1.033 0.020
IRI HN53 N5 single 1.033 0.020
IRI HN61 N6 single 1.033 0.020
IRI HN62 N6 single 1.033 0.020
IRI HN63 N6 single 1.033 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
IRI HN61 N6 HN62 109.470 3.000
IRI HN61 N6 HN63 109.470 3.000
IRI HN62 N6 HN63 109.470 3.000
IRI HN61 N6 IR 109.500 3.000
IRI HN62 N6 IR 109.500 3.000
IRI HN63 N6 IR 109.500 3.000
IRI N6 IR N5 180.000 3.000
IRI N6 IR N2 90.000 3.000
IRI N6 IR N3 90.000 3.000
IRI N6 IR N4 90.000 3.000
IRI N6 IR N1 90.000 3.000
IRI N5 IR N2 90.000 3.000
IRI N5 IR N3 90.000 3.000
IRI N2 IR N3 90.000 3.000
IRI N5 IR N4 90.000 3.000
IRI N2 IR N4 180.000 3.000
IRI N3 IR N4 90.000 3.000
IRI N5 IR N1 90.000 3.000
IRI N2 IR N1 90.000 3.000
IRI N3 IR N1 180.000 3.000
IRI N4 IR N1 90.000 3.000
IRI IR N5 HN53 109.500 3.000
IRI IR N5 HN52 109.500 3.000
IRI IR N5 HN51 109.500 3.000
IRI HN53 N5 HN52 109.470 3.000
IRI HN53 N5 HN51 109.470 3.000
IRI HN52 N5 HN51 109.470 3.000
IRI IR N2 HN23 109.500 3.000
IRI IR N2 HN22 109.500 3.000
IRI IR N2 HN21 109.500 3.000
IRI HN23 N2 HN22 109.470 3.000
IRI HN23 N2 HN21 109.470 3.000
IRI HN22 N2 HN21 109.470 3.000
IRI IR N3 HN33 109.500 3.000
IRI IR N3 HN32 109.500 3.000
IRI IR N3 HN31 109.500 3.000
IRI HN33 N3 HN32 109.470 3.000
IRI HN33 N3 HN31 109.470 3.000
IRI HN32 N3 HN31 109.470 3.000
IRI IR N4 HN43 109.500 3.000
IRI IR N4 HN42 109.500 3.000
IRI IR N4 HN41 109.500 3.000
IRI HN43 N4 HN42 109.470 3.000
IRI HN43 N4 HN41 109.470 3.000
IRI HN42 N4 HN41 109.470 3.000
IRI IR N1 HN13 109.500 3.000
IRI IR N1 HN12 109.500 3.000
IRI IR N1 HN11 109.500 3.000
IRI HN13 N1 HN12 109.470 3.000
IRI HN13 N1 HN11 109.470 3.000
IRI HN12 N1 HN11 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
IRI var_1 HN61 N6 IR N3 0.000 20.000 1
IRI var_2 HN53 N5 IR N3 0.000 20.000 1
IRI var_3 HN23 N2 IR N6 0.000 20.000 1
IRI var_4 HN33 N3 IR N6 0.000 20.000 1
IRI var_5 HN43 N4 IR N6 0.000 20.000 1
IRI var_6 HN13 N1 IR N6 0.000 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
IRI chir_01 IR N6 N5 N3 cross4
N4 N1 N2 . .
# ------------------------------------------------------
|
