# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 21:17:56 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: chloranyl(trimethyl)stannane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Sn](C)(C)Cl
#
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
 ZN8  ZN8  chloranyl(trimethyl)stannane  ligand  14  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_ZN8
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
 ZN8  C1   C   CH3   0  -0.974   0.9707   0.0147   2.0899
 ZN8  SN1  SN  SN    0   1.061   0.4571  -0.0187   0.0119
 ZN8  C2   C   CH3   0  -0.975   0.9272   1.7698  -1.0663
 ZN8  C3   C   CH3   0  -0.975   0.9336  -1.8417  -1.0047
 ZN8  CL1  CL  CL    0  -0.467  -1.9555  -0.0198   0.0388
 ZN8  H1   H   HCH3  0   0.259   0.5750   0.9121   2.5630
 ZN8  H2   H   HCH3  0   0.259   0.5656  -0.8617   2.5931
 ZN8  H3   H   HCH3  0   0.259   2.0551   0.0109   2.1982
 ZN8  H4   H   HCH3  0   0.259   2.0071   1.9157  -1.0821
 ZN8  H5   H   HCH3  0   0.259   0.5695   1.6975  -2.0921
 ZN8  H6   H   HCH3  0   0.259   0.4646   2.6312  -0.5877
 ZN8  H7   H   HCH3  0   0.259   0.4705  -2.6876  -0.4995
 ZN8  H8   H   HCH3  0   0.259   0.5800  -1.8051  -2.0339
 ZN8  H9   H   HCH3  0   0.259   2.0139  -1.9855  -1.0099

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
 ZN8  C1   SN1  single  2.141  0.020  2.141
 ZN8  SN1  C2   single  2.141  0.020  2.141
 ZN8  SN1  C3   single  2.141  0.020  2.141
 ZN8  SN1  CL1  single  2.413  0.020  2.413
 ZN8  C1   H1   single  0.970  0.020  1.090
 ZN8  C1   H2   single  0.970  0.020  1.090
 ZN8  C1   H3   single  0.970  0.020  1.090
 ZN8  C2   H4   single  0.970  0.020  1.090
 ZN8  C2   H5   single  0.970  0.020  1.090
 ZN8  C2   H6   single  0.970  0.020  1.090
 ZN8  C3   H7   single  0.970  0.020  1.090
 ZN8  C3   H8   single  0.970  0.020  1.090
 ZN8  C3   H9   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
 ZN8  H3   C1   H2   108.75  3.000
 ZN8  H3   C1   H1   108.74  3.000
 ZN8  H2   C1   H1   109.11  3.000
 ZN8  H3   C1   SN1  109.58  3.000
 ZN8  H2   C1   SN1  110.29  3.000
 ZN8  H1   C1   SN1  110.33  3.000
 ZN8  CL1  SN1  C3   103.15  3.000
 ZN8  CL1  SN1  C2   103.04  3.000
 ZN8  C3   SN1  C2   115.05  3.000
 ZN8  CL1  SN1  C1   103.24  3.000
 ZN8  C3   SN1  C1   114.89  3.000
 ZN8  C2   SN1  C1   115.03  3.000
 ZN8  H6   C2   H5   109.09  3.000
 ZN8  H6   C2   H4   108.75  3.000
 ZN8  H5   C2   H4   108.71  3.000
 ZN8  H6   C2   SN1  110.27  3.000
 ZN8  H5   C2   SN1  110.30  3.000
 ZN8  H4   C2   SN1  109.68  3.000
 ZN8  H9   C3   H8   108.77  3.000
 ZN8  H9   C3   H7   108.75  3.000
 ZN8  H8   C3   H7   109.07  3.000
 ZN8  H9   C3   SN1  109.58  3.000
 ZN8  H8   C3   SN1  110.36  3.000
 ZN8  H7   C3   SN1  110.28  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
 ZN8  Var_01  H4  C2  SN1  C1  64.42  30.0  3
 ZN8  Var_02  H7  C3  SN1  C1  55.49  30.0  3
 ZN8  Var_03  H1  C1  SN1  C2  50.80  30.0  3

