# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:16:31 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 2-bromo-1-(4-bromophenyl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCC(=O)c1ccc(Br)cc1
#
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
 PBP  PBP  2-bromo-1-(4-bromophenyl)ethan-1-one  ligand  17  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PBP
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
 PBP  CH   C   CH2   0  -0.675   2.5500   0.6966   0.0488
 PBP  CG   C   CR6   0  -0.004   0.2062  -0.3083   0.0132
 PBP  CD1  C   CR16  0  -0.249  -0.6418  -1.4163  -0.0055
 PBP  CE1  C   CR16  0  -0.213  -2.0155  -1.2577  -0.0121
 PBP  CD2  C   CR16  0  -0.281  -0.3527   0.9685   0.0245
 PBP  CE2  C   CR16  0  -0.205  -1.7272   1.1438   0.0174
 PBP  CZ   C   CR6   0  -0.110  -2.5475   0.0257  -0.0009
 PBP  BR   BR  BR    0  -0.018  -4.4161   0.2507  -0.0102
 PBP  CR   C   C     0   0.394   1.6762  -0.5395   0.0201
 PBP  O    O   O     0  -0.362   2.1371  -1.6542   0.0049
 PBP  HH1  H   HCH2  0   0.329   2.3505   1.3263  -0.8203
 PBP  HH2  H   HCH2  0   0.329   2.3405   1.2898   0.9410
 PBP  HD1  H   HCR6  0   0.279  -0.2298  -2.4162  -0.0147
 PBP  HE1  H   HCR6  0   0.290  -2.6575  -2.1277  -0.0267
 PBP  HD2  H   HCR6  0   0.279   0.2688   1.8538   0.0386
 PBP  HE2  H   HCR6  0   0.291  -2.1403   2.1430   0.0261
 PBP  BR2  BR  BR    0  -0.074   4.4350   0.2626   0.0497

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
 PBP  CH   CR   single    1.514  0.020  1.514
 PBP  CH   HH1  single    0.970  0.020  1.090
 PBP  CH   HH2  single    0.970  0.020  1.090
 PBP  CG   CD1  aromatic  1.395  0.020  1.395
 PBP  CG   CD2  aromatic  1.394  0.020  1.394
 PBP  CG   CR   single    1.488  0.020  1.488
 PBP  CD1  CE1  aromatic  1.383  0.020  1.383
 PBP  CD1  HD1  single    0.930  0.020  1.080
 PBP  CE1  CZ   aromatic  1.389  0.020  1.389
 PBP  CE1  HE1  single    0.930  0.020  1.080
 PBP  CD2  CE2  aromatic  1.386  0.020  1.386
 PBP  CD2  HD2  single    0.930  0.020  1.080
 PBP  CE2  CZ   aromatic  1.387  0.020  1.387
 PBP  CE2  HE2  single    0.930  0.020  1.080
 PBP  CZ   BR   single    1.882  0.020  1.882
 PBP  CR   O    double    1.206  0.020  1.206
 PBP  CH   BR2  single    1.934  0.020  1.934

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
 PBP  BR2  CH   HH2  107.97  3.000
 PBP  BR2  CH   HH1  107.93  3.000
 PBP  HH2  CH   HH1  107.58  3.000
 PBP  BR2  CH   CR   112.29  3.000
 PBP  HH2  CH   CR   110.39  3.000
 PBP  HH1  CH   CR   110.51  3.000
 PBP  CR   CG   CD2  122.57  3.000
 PBP  CR   CG   CD1  118.49  3.000
 PBP  CD2  CG   CD1  118.93  3.000
 PBP  HD1  CD1  CE1  118.97  3.000
 PBP  HD1  CD1  CG   120.18  3.000
 PBP  CE1  CD1  CG   120.85  3.000
 PBP  HE1  CE1  CZ   121.06  3.000
 PBP  HE1  CE1  CD1  119.84  3.000
 PBP  CZ   CE1  CD1  119.10  3.000
 PBP  HD2  CD2  CE2  117.80  3.000
 PBP  HD2  CD2  CG   121.29  3.000
 PBP  CE2  CD2  CG   120.90  3.000
 PBP  HE2  CE2  CZ   121.28  3.000
 PBP  HE2  CE2  CD2  119.72  3.000
 PBP  CZ   CE2  CD2  119.00  3.000
 PBP  BR   CZ   CE2  119.40  3.000
 PBP  BR   CZ   CE1  119.38  3.000
 PBP  CE2  CZ   CE1  121.22  3.000
 PBP  O    CR   CG   121.39  3.000
 PBP  O    CR   CH   122.29  3.000
 PBP  CG   CR   CH   116.32  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
 PBP  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 PBP  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 PBP  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 PBP  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 PBP  CONST_05  CD2  CG   CD1  CE1     0.00   0.0  0
 PBP  CONST_06  CD2  CE2  CZ   CE1     0.00   0.0  0
 PBP  CONST_07  BR   CZ   CE1  CD1   180.00   0.0  0
 PBP  CONST_08  CR   CG   CD1  CE1   180.00   0.0  0
 PBP  CONST_09  BR   CZ   CE2  CD2   180.00   0.0  0
 PBP  CONST_10  CR   CG   CD2  CE2   180.00   0.0  0
 PBP  CONST_11  HE1  CE1  CD1  CG    180.00   0.0  0
 PBP  CONST_12  HE2  CE2  CD2  CG    180.00   0.0  0
 PBP  CONST_13  HD2  CD2  CG   CD1   180.00   0.0  0
 PBP  CONST_14  HD1  CD1  CG   CD2   180.00   0.0  0
 PBP  Var_01    CD1  CG   CR   CH   -179.65  30.0  2
 PBP  Var_02    BR2  CH   CR   CG   -179.82  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PBP  plan-1  CG   0.020
 PBP  plan-1  CD1  0.020
 PBP  plan-1  CE1  0.020
 PBP  plan-1  CD2  0.020
 PBP  plan-1  CE2  0.020
 PBP  plan-1  CZ   0.020
 PBP  plan-1  BR   0.020
 PBP  plan-1  CR   0.020
 PBP  plan-1  HD1  0.020
 PBP  plan-1  HE1  0.020
 PBP  plan-1  HD2  0.020
 PBP  plan-1  HE2  0.020
 PBP  plan-2  CH   0.020
 PBP  plan-2  CG   0.020
 PBP  plan-2  CR   0.020
 PBP  plan-2  O    0.020

