# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 21:09:54 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: chloranyl(triethyl)stannane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[Sn](Cl)(CC)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
 ZN0  ZN0  chloranyl(triethyl)stannane  ligand  23  8  .  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_ZN0
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
 ZN0  C1   C   CH3   0  -0.674  -0.2933   2.9089   1.1276
 ZN0  C2   C   CH2   0  -0.727   0.0694   1.4695   1.4852
 ZN0  SN1  SN  SN    0   1.036   0.0516   0.1963  -0.2547
 ZN0  C3   C   CH2   0  -0.718  -1.7900   0.3360  -1.3607
 ZN0  C4   C   CH3   0  -0.669  -3.0144   0.1943  -0.4635
 ZN0  C5   C   CH2   0  -0.713   1.8988   0.1837  -1.3599
 ZN0  C6   C   CH3   0  -0.668   3.1052  -0.0857  -0.4679
 ZN0  H1   H   HCH2  0   0.250   1.0616   1.4190   1.9372
 ZN0  H2   H   HCH2  0   0.253  -0.6322   1.0619   2.2150
 ZN0  H3   H   HCH2  0   0.253  -1.7903   1.3014  -1.8727
 ZN0  H4   H   HCH2  0   0.254  -1.7782  -0.4316  -2.1362
 ZN0  H5   H   HCH2  0   0.254   1.8146  -0.5684  -2.1462
 ZN0  H6   H   HCH2  0   0.253   1.9876   1.1524  -1.8569
 ZN0  CL1  CL  CL    0  -0.462  -0.0251  -2.0377   0.6621
 ZN0  H7   H   HCH3  0   0.231   0.3952   3.3368   0.3972
 ZN0  H8   H   HCH3  0   0.227  -1.2986   2.9838   0.7094
 ZN0  H9   H   HCH3  0   0.238  -0.2643   3.5520   2.0095
 ZN0  H10  H   HCH3  0   0.227   3.2139   0.6717   0.3099
 ZN0  H11  H   HCH3  0   0.228   3.0336  -1.0543   0.0283
 ZN0  H12  H   HCH3  0   0.236   4.0311  -0.0880  -1.0471
 ZN0  H13  H   HCH3  0   0.228  -3.0252  -0.7643   0.0568
 ZN0  H14  H   HCH3  0   0.226  -3.0566   0.9768   0.2960
 ZN0  H15  H   HCH3  0   0.237  -3.9378   0.2581  -1.0431

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
 ZN0  C1   C2   single  1.527  0.020  1.527
 ZN0  C2   SN1  single  2.156  0.020  2.156
 ZN0  C2   H1   single  0.970  0.020  1.090
 ZN0  C2   H2   single  0.970  0.020  1.090
 ZN0  SN1  C3   single  2.153  0.020  2.153
 ZN0  SN1  C5   single  2.153  0.020  2.153
 ZN0  C3   C4   single  1.525  0.020  1.525
 ZN0  C3   H3   single  0.970  0.020  1.090
 ZN0  C3   H4   single  0.970  0.020  1.090
 ZN0  C5   C6   single  1.524  0.020  1.524
 ZN0  C5   H5   single  0.970  0.020  1.090
 ZN0  C5   H6   single  0.970  0.020  1.090
 ZN0  SN1  CL1  single  2.416  0.020  2.416
 ZN0  C1   H7   single  0.970  0.020  1.090
 ZN0  C1   H8   single  0.970  0.020  1.090
 ZN0  C1   H9   single  0.970  0.020  1.090
 ZN0  C6   H10  single  0.970  0.020  1.090
 ZN0  C6   H11  single  0.970  0.020  1.090
 ZN0  C6   H12  single  0.970  0.020  1.090
 ZN0  C4   H13  single  0.970  0.020  1.090
 ZN0  C4   H14  single  0.970  0.020  1.090
 ZN0  C4   H15  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
 ZN0  H9   C1   H8   107.07  3.000
 ZN0  H9   C1   H7   107.03  3.000
 ZN0  H8   C1   H7   107.32  3.000
 ZN0  H9   C1   C2   111.09  3.000
 ZN0  H8   C1   C2   111.92  3.000
 ZN0  H7   C1   C2   112.12  3.000
 ZN0  H2   C2   H1   106.87  3.000
 ZN0  H2   C2   SN1  108.29  3.000
 ZN0  H1   C2   SN1  108.32  3.000
 ZN0  H2   C2   C1   110.85  3.000
 ZN0  H1   C2   C1   110.88  3.000
 ZN0  SN1  C2   C1   111.46  3.000
 ZN0  CL1  SN1  C5   102.51  3.000
 ZN0  CL1  SN1  C3   103.17  3.000
 ZN0  C5   SN1  C3   118.08  3.000
 ZN0  CL1  SN1  C2   103.89  3.000
 ZN0  C5   SN1  C2   114.25  3.000
 ZN0  C3   SN1  C2   112.54  3.000
 ZN0  H4   C3   H3   106.77  3.000
 ZN0  H4   C3   C4   111.19  3.000
 ZN0  H3   C3   C4   110.96  3.000
 ZN0  H4   C3   SN1  108.07  3.000
 ZN0  H3   C3   SN1  107.36  3.000
 ZN0  C4   C3   SN1  112.25  3.000
 ZN0  H15  C4   H14  107.14  3.000
 ZN0  H15  C4   H13  107.22  3.000
 ZN0  H14  C4   H13  107.33  3.000
 ZN0  H15  C4   C3   111.18  3.000
 ZN0  H14  C4   C3   111.96  3.000
 ZN0  H13  C4   C3   111.74  3.000
 ZN0  H6   C5   H5   106.84  3.000
 ZN0  H6   C5   C6   111.01  3.000
 ZN0  H5   C5   C6   111.15  3.000
 ZN0  H6   C5   SN1  107.35  3.000
 ZN0  H5   C5   SN1  107.93  3.000
 ZN0  C6   C5   SN1  112.32  3.000
 ZN0  H12  C6   H11  107.17  3.000
 ZN0  H12  C6   H10  107.16  3.000
 ZN0  H11  C6   H10  107.38  3.000
 ZN0  H12  C6   C5   111.17  3.000
 ZN0  H11  C6   C5   111.79  3.000
 ZN0  H10  C6   C5   111.92  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
 ZN0  Var_01  C3   SN1  C2   C1   -52.36  30.0  3
 ZN0  Var_02  C4   C3   SN1  C2   -49.20  30.0  3
 ZN0  Var_03  C6   C5   SN1  C2    51.04  30.0  3
 ZN0  Var_04  H7   C1   C2   SN1  -59.22  30.0  3
 ZN0  Var_05  H13  C4   C3   SN1  -59.69  30.0  3
 ZN0  Var_06  H10  C6   C5   SN1  -60.21  30.0  3

