# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 21:13:58 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: bis(chloranyl)-diethyl-stannane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[Sn](Cl)(Cl)CC
#
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
 ZN6  ZN6  bis(chloranyl)-diethyl-stannane  ligand  17  7  .  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_ZN6
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
 ZN6  C1   C   CH3   0  -0.671   3.0427  -0.0180  -0.4453
 ZN6  C2   C   CH2   0  -0.700   1.9412  -0.0236  -1.4953
 ZN6  SN1  SN  SN    0   1.034  -0.0086  -0.0207  -0.6151
 ZN6  C3   C   CH2   0  -0.700  -1.9666  -0.0310  -1.4761
 ZN6  C4   C   CH3   0  -0.670  -3.0591  -0.0271  -0.4169
 ZN6  CL1  CL  CL    0  -0.420  -0.0005  -1.8324   0.9359
 ZN6  H1   H   HCH3  0   0.236   2.9948   0.8671   0.1888
 ZN6  H2   H   HCH3  0   0.235   2.9926  -0.8950   0.1997
 ZN6  H3   H   HCH2  0   0.277   1.9928   0.8531  -2.1423
 ZN6  H4   H   HCH2  0   0.277   1.9934  -0.9066  -2.1337
 ZN6  H5   H   HCH2  0   0.277  -2.0270   0.8440  -2.1247
 ZN6  H6   H   HCH2  0   0.277  -2.0212  -0.9155  -2.1122
 ZN6  H7   H   HCH3  0   0.235  -3.0011  -0.9032   0.2285
 ZN6  H8   H   HCH3  0   0.235  -3.0080   0.8587   0.2160
 ZN6  CL2  CL  CL    0  -0.420  -0.0038   1.8060   0.9180
 ZN6  H9   H   HCH3  0   0.248   4.0215  -0.0218  -0.9278
 ZN6  H10  H   HCH3  0   0.248  -4.0418  -0.0341  -0.8919

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
 ZN6  C1   C2   single  1.522  0.020  1.522
 ZN6  C1   H1   single  0.970  0.020  1.090
 ZN6  C1   H2   single  0.970  0.020  1.090
 ZN6  C2   SN1  single  2.139  0.020  2.139
 ZN6  C2   H3   single  0.970  0.020  1.090
 ZN6  C2   H4   single  0.970  0.020  1.090
 ZN6  SN1  C3   single  2.139  0.020  2.139
 ZN6  SN1  CL1  single  2.385  0.020  2.385
 ZN6  C3   C4   single  1.522  0.020  1.522
 ZN6  C3   H5   single  0.970  0.020  1.090
 ZN6  C3   H6   single  0.970  0.020  1.090
 ZN6  C4   H7   single  0.970  0.020  1.090
 ZN6  C4   H8   single  0.970  0.020  1.090
 ZN6  SN1  CL2  single  2.385  0.020  2.385
 ZN6  C1   H9   single  0.970  0.020  1.090
 ZN6  C4   H10  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
 ZN6  H9   C1   H2   107.46  3.000
 ZN6  H9   C1   H1   107.43  3.000
 ZN6  H2   C1   H1   107.89  3.000
 ZN6  H9   C1   C2   110.13  3.000
 ZN6  H2   C1   C2   111.84  3.000
 ZN6  H1   C1   C2   111.88  3.000
 ZN6  H4   C2   H3   107.52  3.000
 ZN6  H4   C2   SN1  106.59  3.000
 ZN6  H3   C2   SN1  106.62  3.000
 ZN6  H4   C2   C1   111.85  3.000
 ZN6  H3   C2   C1   111.84  3.000
 ZN6  SN1  C2   C1   112.08  3.000
 ZN6  CL2  SN1  CL1   99.43  3.000
 ZN6  CL2  SN1  C3   105.33  3.000
 ZN6  CL1  SN1  C3   105.14  3.000
 ZN6  CL2  SN1  C2   105.29  3.000
 ZN6  CL1  SN1  C2   105.27  3.000
 ZN6  C3   SN1  C2   131.97  3.000
 ZN6  H6   C3   H5   107.51  3.000
 ZN6  H6   C3   C4   111.84  3.000
 ZN6  H5   C3   C4   111.84  3.000
 ZN6  H6   C3   SN1  106.52  3.000
 ZN6  H5   C3   SN1  106.63  3.000
 ZN6  C4   C3   SN1  112.15  3.000
 ZN6  H10  C4   H8   107.47  3.000
 ZN6  H10  C4   H7   107.49  3.000
 ZN6  H8   C4   H7   107.88  3.000
 ZN6  H10  C4   C3   110.08  3.000
 ZN6  H8   C4   C3   111.88  3.000
 ZN6  H7   C4   C3   111.84  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
 ZN6  Var_01  C3  SN1  C2   C1   -179.82  30.0  3
 ZN6  Var_02  C4  C3   SN1  C2    179.92  30.0  3
 ZN6  Var_03  H1  C1   C2   SN1   -60.72  30.0  3
 ZN6  Var_04  H7  C4   C3   SN1   -60.49  30.0  3

