# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 21:28:38 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: bromanyl(trimethyl)plumbane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[Pb](C)(C)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
 ZN9  ZN9  bromanyl(trimethyl)plumbane  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_ZN9
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
 ZN9  C1   C   CH3   0  -0.944   0.9523   0.0176   2.1929
 ZN9  PB1  PB  PB    0   0.998   0.5306  -0.0197   0.0133
 ZN9  C2   C   CH3   0  -0.945   0.8980   1.8539  -1.1200
 ZN9  C3   C   CH3   0  -0.945   0.9167  -1.9265  -1.0562
 ZN9  BR1  BR  BR    0  -0.552  -2.1601  -0.0299   0.0474
 ZN9  H1   H   HCH3  0   0.265   0.5638   0.9418   2.6122
 ZN9  H2   H   HCH3  0   0.265   0.4742  -0.8400   2.6583
 ZN9  H3   H   HCH3  0   0.265   2.0296  -0.0332   2.3352
 ZN9  H4   H   HCH3  0   0.265   1.9699   2.0393  -1.1409
 ZN9  H5   H   HCH3  0   0.265   0.5210   1.7350  -2.1323
 ZN9  H6   H   HCH3  0   0.266   0.3882   2.6738  -0.6215
 ZN9  H7   H   HCH3  0   0.266   0.4057  -2.7328  -0.5371
 ZN9  H8   H   HCH3  0   0.265   0.5498  -1.8410  -2.0755
 ZN9  H9   H   HCH3  0   0.265   1.9897  -2.1065  -1.0600

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
 ZN9  C1   PB1  single  2.220  0.020  2.220
 ZN9  PB1  C2   single  2.220  0.020  2.220
 ZN9  PB1  C3   single  2.220  0.020  2.220
 ZN9  PB1  BR1  single  2.691  0.020  2.691
 ZN9  C1   H1   single  0.970  0.020  1.090
 ZN9  C1   H2   single  0.970  0.020  1.090
 ZN9  C1   H3   single  0.970  0.020  1.090
 ZN9  C2   H4   single  0.970  0.020  1.090
 ZN9  C2   H5   single  0.970  0.020  1.090
 ZN9  C2   H6   single  0.970  0.020  1.090
 ZN9  C3   H7   single  0.970  0.020  1.090
 ZN9  C3   H8   single  0.970  0.020  1.090
 ZN9  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
 ZN9  H3   C1   H2   110.05  3.000
 ZN9  H3   C1   H1   110.08  3.000
 ZN9  H2   C1   H1   110.40  3.000
 ZN9  H3   C1   PB1  108.40  3.000
 ZN9  H2   C1   PB1  108.88  3.000
 ZN9  H1   C1   PB1  108.98  3.000
 ZN9  BR1  PB1  C3   100.18  3.000
 ZN9  BR1  PB1  C2   100.09  3.000
 ZN9  C3   PB1  C2   116.75  3.000
 ZN9  BR1  PB1  C1   100.22  3.000
 ZN9  C3   PB1  C1   117.02  3.000
 ZN9  C2   PB1  C1   117.10  3.000
 ZN9  H6   C2   H5   110.31  3.000
 ZN9  H6   C2   H4   110.02  3.000
 ZN9  H5   C2   H4   110.03  3.000
 ZN9  H6   C2   PB1  108.96  3.000
 ZN9  H5   C2   PB1  109.01  3.000
 ZN9  H4   C2   PB1  108.46  3.000
 ZN9  H9   C3   H8   110.04  3.000
 ZN9  H9   C3   H7   110.04  3.000
 ZN9  H8   C3   H7   110.35  3.000
 ZN9  H9   C3   PB1  108.38  3.000
 ZN9  H8   C3   PB1  109.00  3.000
 ZN9  H7   C3   PB1  108.99  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
 ZN9  Var_01  H4  C2  PB1  C1  68.07  30.0  3
 ZN9  Var_02  H7  C3  PB1  C1  52.31  30.0  3
 ZN9  Var_03  H1  C1  PB1  C2  43.60  30.0  3

