# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Fri Dec 23 08:53:48 2011
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
IRI        IRI "IRIDIUM HEXAMMINE ION"
 ligand 25 7 .
2011-12-23 2011-12-23
;
Generated by eLBOW from Chemical Components and edited with REEL
;
#
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         IR     IR  IR    .          0.0000    0.0000   -0.0001
IRI         N1     N   NT3   .          2.2495    0.0231   -0.0406
IRI         N2     N   NT3   .          0.0421   -0.1635    2.2436
IRI         N3     N   NT3   .         -2.2495   -0.0231    0.0404
IRI         N4     N   NT3   .         -0.0421    0.1635   -2.2437
IRI         N5     N   NT3   .         -0.0201    2.2439    0.1638
IRI         N6     N   NT3   .          0.0201   -2.2439   -0.1640
IRI        HN11    H   HNT3  .          2.5422    0.8588   -0.2780
IRI        HN12    H   HNT3  .          2.5504   -0.5910   -0.6510
IRI        HN13    H   HNT3  .          2.5723   -0.1889    0.7909
IRI        HN21    H   HNT3  .         -0.2340    0.6288    2.6129
IRI        HN22    H   HNT3  .         -0.5188   -0.8374    2.5114
IRI        HN23    H   HNT3  .          0.8962   -0.3486    2.5205
IRI        HN31    H   HNT3  .         -2.5697    0.7535   -0.3267
IRI        HN32    H   HNT3  .         -2.5564   -0.7390   -0.4431
IRI        HN33    H   HNT3  .         -2.5388   -0.0933    0.9075
IRI        HN41    H   HNT3  .         -0.5506   -0.5160   -2.5901
IRI        HN42    H   HNT3  .         -0.4050    0.9702   -2.4845
IRI        HN43    H   HNT3  .          0.8123    0.1030   -2.5705
IRI        HN51    H   HNT3  .          0.6672    2.5169    0.7056
IRI        HN52    H   HNT3  .          0.0829    2.6121   -0.6694
IRI        HN53    H   HNT3  .         -0.8186    2.5169    0.5220
IRI        HN61    H   HNT3  .          0.2775   -2.4862   -1.0099
IRI        HN62    H   HNT3  .         -0.8197   -2.5702    0.0051
IRI        HN63    H   HNT3  .          0.6108   -2.5895    0.4460
#
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   IR      N1    single        2.250 0.02
IRI   IR      N2    single        2.250 0.02
IRI   IR      N3    single        2.250 0.02
IRI   IR      N4    single        2.250 0.02
IRI   IR      N5    single        2.250 0.02
IRI   IR      N6    single        2.250 0.02
IRI   N1     HN11   single        0.907 0.02
IRI   N1     HN12   single        0.907 0.02
IRI   N1     HN13   single        0.907 0.02
IRI   N2     HN21   single        0.907 0.02
IRI   N2     HN22   single        0.907 0.02
IRI   N2     HN23   single        0.907 0.02
IRI   N3     HN31   single        0.907 0.02
IRI   N3     HN32   single        0.907 0.02
IRI   N3     HN33   single        0.907 0.02
IRI   N4     HN41   single        0.907 0.02
IRI   N4     HN42   single        0.907 0.02
IRI   N4     HN43   single        0.907 0.02
IRI   N5     HN51   single        0.907 0.02
IRI   N5     HN52   single        0.907 0.02
IRI   N5     HN53   single        0.907 0.02
IRI   N6     HN61   single        0.907 0.02
IRI   N6     HN62   single        0.907 0.02
IRI   N6     HN63   single        0.907 0.02
#
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   N6      IR      N5          180.00 3.0
IRI   N6      IR      N4           90.00 3.0
IRI   N5      IR      N4           90.00 3.0
IRI   N6      IR      N3           90.00 3.0
IRI   N5      IR      N3           90.00 3.0
IRI   N4      IR      N3           90.00 3.0
IRI   N6      IR      N2           90.00 3.0
IRI   N5      IR      N2           90.00 3.0
IRI   N4      IR      N2          180.00 3.0
IRI   N3      IR      N2           90.00 3.0
IRI   N6      IR      N1           90.00 3.0
IRI   N5      IR      N1           90.00 3.0
IRI   N4      IR      N1           90.00 3.0
IRI   N3      IR      N1          180.00 3.0
IRI   N2      IR      N1           90.00 3.0
IRI  HN13     N1     HN12         109.47 3.0
IRI  HN13     N1     HN11         109.47 3.0
IRI  HN12     N1     HN11         109.47 3.0
IRI  HN13     N1      IR          109.47 3.0
IRI  HN12     N1      IR          109.47 3.0
IRI  HN11     N1      IR          109.47 3.0
IRI  HN23     N2     HN22         109.47 3.0
IRI  HN23     N2     HN21         109.47 3.0
IRI  HN22     N2     HN21         109.47 3.0
IRI  HN23     N2      IR          109.47 3.0
IRI  HN22     N2      IR          109.47 3.0
IRI  HN21     N2      IR          109.47 3.0
IRI  HN33     N3     HN32         109.47 3.0
IRI  HN33     N3     HN31         109.47 3.0
IRI  HN32     N3     HN31         109.47 3.0
IRI  HN33     N3      IR          109.47 3.0
IRI  HN32     N3      IR          109.47 3.0
IRI  HN31     N3      IR          109.47 3.0
IRI  HN43     N4     HN42         109.47 3.0
IRI  HN43     N4     HN41         109.47 3.0
IRI  HN42     N4     HN41         109.47 3.0
IRI  HN43     N4      IR          109.47 3.0
IRI  HN42     N4      IR          109.47 3.0
IRI  HN41     N4      IR          109.47 3.0
IRI  HN53     N5     HN52         109.47 3.0
IRI  HN53     N5     HN51         109.47 3.0
IRI  HN52     N5     HN51         109.47 3.0
IRI  HN53     N5      IR          109.47 3.0
IRI  HN52     N5      IR          109.47 3.0
IRI  HN51     N5      IR          109.47 3.0
IRI  HN63     N6     HN62         109.47 3.0
IRI  HN63     N6     HN61         109.47 3.0
IRI  HN62     N6     HN61         109.47 3.0
IRI  HN63     N6      IR          109.47 3.0
IRI  HN62     N6      IR          109.47 3.0
IRI  HN61     N6      IR          109.47 3.0
#
