# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 22:03:34 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: bis(bromanyl)-diethyl-plumbane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[Pb](Br)(Br)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
 ZN7  ZN7  bis(bromanyl)-diethyl-plumbane  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_ZN7
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
 ZN7  C1   C   CH3   0  -0.668  -0.0155   3.0811   0.7078
 ZN7  C2   C   CH2   0  -0.660  -0.0063   2.0854   1.8437
 ZN7  PB1  PB  PB    0   0.984  -0.0101  -0.0236   1.1163
 ZN7  C3   C   CH2   0  -0.660   0.0049  -2.1342   1.8396
 ZN7  C4   C   CH3   0  -0.668  -0.0089  -3.1279   0.7022
 ZN7  BR1  BR  BR    0  -0.494  -2.0323  -0.0252  -0.6138
 ZN7  H1   H   HCH2  0   0.292   0.8879   2.1479   2.4628
 ZN7  H2   H   HCH2  0   0.293  -0.8885   2.1482   2.4789
 ZN7  H3   H   HCH2  0   0.293   0.9026  -2.1940   2.4534
 ZN7  H4   H   HCH2  0   0.293  -0.8729  -2.2000   2.4806
 ZN7  BR2  BR  BR    0  -0.493   1.9722  -0.0197  -0.6580
 ZN7  H5   H   HCH3  0   0.243   0.8633   2.9870   0.0715
 ZN7  H6   H   HCH3  0   0.242  -0.9031   2.9858   0.0839
 ZN7  H7   H   HCH3  0   0.259  -0.0136   4.0913   1.1234
 ZN7  H8   H   HCH3  0   0.242  -0.9029  -3.0361   0.0871
 ZN7  H9   H   HCH3  0   0.242   0.8636  -3.0274   0.0583
 ZN7  H10  H   HCH3  0   0.259   0.0031  -4.1388   1.1158

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
 ZN7  C1   C2   single  1.511  0.020  1.511
 ZN7  C2   PB1  single  2.231  0.020  2.231
 ZN7  C2   H1   single  0.970  0.020  1.090
 ZN7  C2   H2   single  0.970  0.020  1.090
 ZN7  PB1  C3   single  2.231  0.020  2.231
 ZN7  PB1  BR1  single  2.661  0.020  2.661
 ZN7  C3   C4   single  1.510  0.020  1.510
 ZN7  C3   H3   single  0.970  0.020  1.090
 ZN7  C3   H4   single  0.970  0.020  1.090
 ZN7  PB1  BR2  single  2.660  0.020  2.660
 ZN7  C1   H5   single  0.970  0.020  1.090
 ZN7  C1   H6   single  0.970  0.020  1.090
 ZN7  C1   H7   single  0.970  0.020  1.090
 ZN7  C4   H8   single  0.970  0.020  1.090
 ZN7  C4   H9   single  0.970  0.020  1.090
 ZN7  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
 ZN7  H7   C1   H6   107.48  3.000
 ZN7  H7   C1   H5   107.50  3.000
 ZN7  H6   C1   H5   108.39  3.000
 ZN7  H7   C1   C2   108.87  3.000
 ZN7  H6   C1   C2   112.21  3.000
 ZN7  H5   C1   C2   112.18  3.000
 ZN7  H2   C2   H1   109.28  3.000
 ZN7  H2   C2   PB1  104.09  3.000
 ZN7  H1   C2   PB1  103.94  3.000
 ZN7  H2   C2   C1   113.31  3.000
 ZN7  H1   C2   C1   113.23  3.000
 ZN7  PB1  C2   C1   112.21  3.000
 ZN7  BR2  PB1  BR1   97.62  3.000
 ZN7  BR2  PB1  C3   102.27  3.000
 ZN7  BR1  PB1  C3   102.44  3.000
 ZN7  BR2  PB1  C2   102.40  3.000
 ZN7  BR1  PB1  C2   102.35  3.000
 ZN7  C3   PB1  C2   142.05  3.000
 ZN7  H4   C3   H3   109.24  3.000
 ZN7  H4   C3   C4   113.34  3.000
 ZN7  H3   C3   C4   113.32  3.000
 ZN7  H4   C3   PB1  104.03  3.000
 ZN7  H3   C3   PB1  103.90  3.000
 ZN7  C4   C3   PB1  112.22  3.000
 ZN7  H10  C4   H9   107.48  3.000
 ZN7  H10  C4   H8   107.51  3.000
 ZN7  H9   C4   H8   108.41  3.000
 ZN7  H10  C4   C3   108.89  3.000
 ZN7  H9   C4   C3   112.16  3.000
 ZN7  H8   C4   C3   112.18  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
 ZN7  Var_01  C3  PB1  C2   C1   179.66  30.0  3
 ZN7  Var_02  C4  C3   PB1  C2   179.93  30.0  3
 ZN7  Var_03  H5  C1   C2   PB1  -61.17  30.0  3
 ZN7  Var_04  H8  C4   C3   PB1  -61.34  30.0  3

