# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 02:19:12 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4,4'-bis(bromomethyl)biphenyl
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: BrCc1ccc(cc1)c2ccc(CBr)cc2
#
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
 4BP  4BP  4,4'-bis(bromomethyl)biphenyl  ligand  28  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4BP
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
 4BP  C12  C   CH2   0  -0.595   4.8768   0.0115   1.2331
 4BP  C11  C   CR6   0   0.124   3.4358   0.0055   0.8670
 4BP  C10  C   CR16  0  -0.267   2.8407  -1.1398   0.3449
 4BP  C09  C   CR16  0  -0.297   1.4980  -1.1475   0.0070
 4BP  C13  C   CR16  0  -0.268   2.6541   1.1445   1.0400
 4BP  C14  C   CR16  0  -0.296   1.3112   1.1372   0.7035
 4BP  C08  C   CR6   0   0.085   0.7090  -0.0085   0.1794
 4BP  C05  C   CR6   0   0.085  -0.7222  -0.0140  -0.1786
 4BP  C04  C   CR16  0  -0.298  -1.5040  -1.1572  -0.0000
 4BP  C03  C   CR16  0  -0.267  -2.8464  -1.1605  -0.3389
 4BP  C06  C   CR16  0  -0.296  -1.3317   1.1247  -0.7094
 4BP  C07  C   CR16  0  -0.268  -2.6744   1.1210  -1.0471
 4BP  C02  C   CR6   0   0.124  -3.4485  -0.0223  -0.8684
 4BP  C01  C   CH2   0  -0.595  -4.8889  -0.0282  -1.2368
 4BP  H1   H   HCH2  0   0.309   5.1017   0.7216   2.0262
 4BP  H2   H   HCH2  0   0.309   5.2398  -0.9749   1.5140
 4BP  H4   H   HCR6  0   0.262   3.4334  -2.0345   0.1956
 4BP  H5   H   HCR6  0   0.259   1.0679  -2.0476  -0.4134
 4BP  H6   H   HCR6  0   0.262   3.0953   2.0442   1.4517
 4BP  H7   H   HCR6  0   0.260   0.7210   2.0291   0.8725
 4BP  H8   H   HCR6  0   0.259  -1.0683  -2.0516   0.4264
 4BP  H9   H   HCR6  0   0.262  -3.4330  -2.0583  -0.1848
 4BP  H10  H   HCR6  0   0.260  -0.7477   2.0197  -0.8834
 4BP  H11  H   HCR6  0   0.262  -3.1217   2.0153  -1.4641
 4BP  H12  H   HCH2  0   0.309  -5.1184   0.6809  -2.0295
 4BP  H13  H   HCH2  0   0.309  -5.2432  -1.0172  -1.5197
 4BP  BR1  BR  BR    0  -0.146  -6.0050   0.5202   0.3137
 4BP  BR2  BR  BR    0  -0.146   5.9854   0.5712  -0.3186

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
 4BP  C12  C11  single    1.487  0.020  1.487
 4BP  C11  C10  aromatic  1.392  0.020  1.392
 4BP  C11  C13  aromatic  1.392  0.020  1.392
 4BP  C10  C09  aromatic  1.385  0.020  1.385
 4BP  C13  C14  aromatic  1.384  0.020  1.384
 4BP  C09  C08  aromatic  1.396  0.020  1.396
 4BP  C14  C08  aromatic  1.396  0.020  1.396
 4BP  C08  C05  single    1.475  0.020  1.475
 4BP  C05  C06  aromatic  1.396  0.020  1.396
 4BP  C05  C04  aromatic  1.396  0.020  1.396
 4BP  C06  C07  aromatic  1.385  0.020  1.385
 4BP  C04  C03  aromatic  1.385  0.020  1.385
 4BP  C07  C02  aromatic  1.392  0.020  1.392
 4BP  C03  C02  aromatic  1.392  0.020  1.392
 4BP  C02  C01  single    1.487  0.020  1.487
 4BP  C12  H1   single    0.970  0.020  1.090
 4BP  C12  H2   single    0.970  0.020  1.090
 4BP  C10  H4   single    0.930  0.020  1.080
 4BP  C09  H5   single    0.930  0.020  1.080
 4BP  C13  H6   single    0.930  0.020  1.080
 4BP  C14  H7   single    0.930  0.020  1.080
 4BP  C04  H8   single    0.930  0.020  1.080
 4BP  C03  H9   single    0.930  0.020  1.080
 4BP  C06  H10  single    0.930  0.020  1.080
 4BP  C07  H11  single    0.930  0.020  1.080
 4BP  C01  H12  single    0.970  0.020  1.090
 4BP  C01  H13  single    0.970  0.020  1.090
 4BP  C01  BR1  single    1.988  0.020  1.988
 4BP  C12  BR2  single    1.988  0.020  1.988

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
 4BP  BR2  C12  H2   105.71  3.000
 4BP  BR2  C12  H1   105.66  3.000
 4BP  H2   C12  H1   109.55  3.000
 4BP  BR2  C12  C11  110.46  3.000
 4BP  H2   C12  C11  112.54  3.000
 4BP  H1   C12  C11  112.49  3.000
 4BP  C13  C11  C10  118.66  3.000
 4BP  C13  C11  C12  120.68  3.000
 4BP  C10  C11  C12  120.66  3.000
 4BP  H4   C10  C09  119.49  3.000
 4BP  H4   C10  C11  119.81  3.000
 4BP  C09  C10  C11  120.70  3.000
 4BP  H5   C09  C08  120.11  3.000
 4BP  H5   C09  C10  118.99  3.000
 4BP  C08  C09  C10  120.89  3.000
 4BP  H6   C13  C14  119.46  3.000
 4BP  H6   C13  C11  119.87  3.000
 4BP  C14  C13  C11  120.67  3.000
 4BP  H7   C14  C08  119.95  3.000
 4BP  H7   C14  C13  119.11  3.000
 4BP  C08  C14  C13  120.92  3.000
 4BP  C05  C08  C14  120.83  3.000
 4BP  C05  C08  C09  121.01  3.000
 4BP  C14  C08  C09  118.16  3.000
 4BP  C06  C05  C04  118.16  3.000
 4BP  C04  C05  C08  121.00  3.000
 4BP  C06  C05  C08  120.84  3.000
 4BP  H8   C04  C03  119.00  3.000
 4BP  H8   C04  C05  120.10  3.000
 4BP  C03  C04  C05  120.89  3.000
 4BP  H9   C03  C02  119.82  3.000
 4BP  H9   C03  C04  119.48  3.000
 4BP  C02  C03  C04  120.70  3.000
 4BP  H10  C06  C07  119.09  3.000
 4BP  H10  C06  C05  119.98  3.000
 4BP  C07  C06  C05  120.92  3.000
 4BP  H11  C07  C02  119.85  3.000
 4BP  H11  C07  C06  119.48  3.000
 4BP  C02  C07  C06  120.67  3.000
 4BP  C01  C02  C07  120.67  3.000
 4BP  C01  C02  C03  120.66  3.000
 4BP  C07  C02  C03  118.66  3.000
 4BP  BR1  C01  H13  105.71  3.000
 4BP  BR1  C01  H12  105.67  3.000
 4BP  H13  C01  H12  109.53  3.000
 4BP  BR1  C01  C02  110.47  3.000
 4BP  H13  C01  C02  112.55  3.000
 4BP  H12  C01  C02  112.48  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
 4BP  CONST_01  C08  C09  C10  C11    0.00   0.0  0
 4BP  CONST_02  C08  C14  C13  C11    0.00   0.0  0
 4BP  CONST_03  C14  C13  C11  C10    0.00   0.0  0
 4BP  CONST_04  C14  C08  C09  C10    0.00   0.0  0
 4BP  CONST_05  C05  C08  C09  C10  180.00   0.0  0
 4BP  CONST_06  C13  C11  C10  C09    0.00   0.0  0
 4BP  CONST_07  C13  C14  C08  C09    0.00   0.0  0
 4BP  CONST_10  C05  C08  C14  C13  180.00   0.0  0
 4BP  CONST_13  C07  C06  C05  C08  180.00   0.0  0
 4BP  CONST_14  C03  C04  C05  C08  180.00   0.0  0
 4BP  CONST_15  C02  C07  C06  C05    0.00   0.0  0
 4BP  CONST_16  C02  C03  C04  C05    0.00   0.0  0
 4BP  CONST_17  C07  C06  C05  C04    0.00   0.0  0
 4BP  CONST_18  C07  C02  C03  C04    0.00   0.0  0
 4BP  CONST_19  C06  C05  C04  C03    0.00   0.0  0
 4BP  CONST_20  C06  C07  C02  C03    0.00   0.0  0
 4BP  CONST_21  C09  C10  C11  C12  180.00   0.0  0
 4BP  CONST_22  C14  C13  C11  C12  180.00   0.0  0
 4BP  CONST_23  C01  C02  C03  C04  180.00   0.0  0
 4BP  CONST_24  C01  C02  C07  C06  180.00   0.0  0
 4BP  CONST_25  H5   C09  C10  C11  180.00   0.0  0
 4BP  CONST_26  H7   C14  C13  C11  180.00   0.0  0
 4BP  CONST_27  H6   C13  C11  C10  180.00   0.0  0
 4BP  CONST_28  H4   C10  C11  C13  180.00   0.0  0
 4BP  CONST_29  H10  C06  C05  C08    0.00   0.0  0
 4BP  CONST_30  H8   C04  C05  C08    0.00   0.0  0
 4BP  CONST_31  H11  C07  C06  C05  180.00   0.0  0
 4BP  CONST_32  H9   C03  C04  C05  180.00   0.0  0
 4BP  Var_01    BR2  C12  C11  C10   89.94  30.0  2
 4BP  Var_02    BR1  C01  C02  C03   89.53  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
 4BP  plan-1  C12  0.020
 4BP  plan-1  C11  0.020
 4BP  plan-1  C10  0.020
 4BP  plan-1  C09  0.020
 4BP  plan-1  C13  0.020
 4BP  plan-1  C14  0.020
 4BP  plan-1  C08  0.020
 4BP  plan-1  C05  0.020
 4BP  plan-1  H4   0.020
 4BP  plan-1  H5   0.020
 4BP  plan-1  H6   0.020
 4BP  plan-1  H7   0.020
 4BP  plan-2  C08  0.020
 4BP  plan-2  C05  0.020
 4BP  plan-2  C04  0.020
 4BP  plan-2  C03  0.020
 4BP  plan-2  C06  0.020
 4BP  plan-2  C07  0.020
 4BP  plan-2  C02  0.020
 4BP  plan-2  C01  0.020
 4BP  plan-2  H8   0.020
 4BP  plan-2  H9   0.020
 4BP  plan-2  H10  0.020
 4BP  plan-2  H11  0.020

