# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 20:47:10 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: bis(bromanyl)-dimethyl-stannane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Sn](C)(Br)Br
#
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
 ZN5  ZN5  bis(bromanyl)-dimethyl-stannane  ligand  11  5  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZN5
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 ZN5  C1   C   CH3   0  -0.944   0.0062   1.4743  -1.8907
 ZN5  SN1  SN  SN    0   1.036  -0.0238   0.5123   0.0070
 ZN5  C2   C   CH3   0  -0.944  -0.0169   1.4815   1.9012
 ZN5  BR1  BR  BR    0  -0.414  -2.0066  -1.0495  -0.0054
 ZN5  BR2  BR  BR    0  -0.415   1.9042  -1.1174   0.0239
 ZN5  H1   H   HCH3  0   0.280   0.9026   2.0873  -1.9637
 ZN5  H2   H   HCH3  0   0.280   0.0077   0.7231  -2.6767
 ZN5  H3   H   HCH3  0   0.280  -0.8765   2.1044  -1.9831
 ZN5  H4   H   HCH3  0   0.280  -0.8845   2.1354   1.9691
 ZN5  H5   H   HCH3  0   0.280  -0.0556   0.7335   2.6894
 ZN5  H6   H   HCH3  0   0.280   0.8936   2.0704   1.9943

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
_chem_comp_bond.value_dist_neutron
 ZN5  C1   SN1  single  2.128  0.020  2.128
 ZN5  C1   H1   single  0.970  0.020  1.090
 ZN5  C1   H2   single  0.970  0.020  1.090
 ZN5  C1   H3   single  0.970  0.020  1.090
 ZN5  SN1  C2   single  2.128  0.020  2.128
 ZN5  SN1  BR1  single  2.524  0.020  2.524
 ZN5  SN1  BR2  single  2.525  0.020  2.525
 ZN5  C2   H4   single  0.970  0.020  1.090
 ZN5  C2   H5   single  0.970  0.020  1.090
 ZN5  C2   H6   single  0.970  0.020  1.090

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
 ZN5  H3   C1   H2   109.86  3.000
 ZN5  H3   C1   H1   109.65  3.000
 ZN5  H2   C1   H1   109.85  3.000
 ZN5  H3   C1   SN1  109.03  3.000
 ZN5  H2   C1   SN1  109.41  3.000
 ZN5  H1   C1   SN1  109.03  3.000
 ZN5  BR2  SN1  BR1  101.57  3.000
 ZN5  BR2  SN1  C2   106.60  3.000
 ZN5  BR1  SN1  C2   106.78  3.000
 ZN5  BR2  SN1  C1   106.68  3.000
 ZN5  BR1  SN1  C1   106.64  3.000
 ZN5  C2   SN1  C1   126.01  3.000
 ZN5  H6   C2   H5   109.87  3.000
 ZN5  H6   C2   H4   109.66  3.000
 ZN5  H5   C2   H4   109.86  3.000
 ZN5  H6   C2   SN1  108.98  3.000
 ZN5  H5   C2   SN1  109.38  3.000
 ZN5  H4   C2   SN1  109.06  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
 ZN5  Var_01  H4  C2  SN1  C1  58.74  30.0  3
 ZN5  Var_02  H1  C1  SN1  C2  59.23  30.0  3

