# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:45:14 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1-bromo-4-methoxybenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(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
 BOP  BOP  '1-bromo-4-methoxybenzene '  ligand  16  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BOP
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
 BOP  C2   C   CR6   0   0.389  -0.1919   0.0054   2.2026
 BOP  C3   C   CR16  0  -0.377   1.0368  -0.0022   1.5467
 BOP  C4   C   CR16  0  -0.212   1.0858  -0.0164   0.1575
 BOP  C5   C   CR6   0  -0.136  -0.0877  -0.0231  -0.5751
 BOP  C6   C   CR16  0  -0.213  -1.3198  -0.0148   0.0683
 BOP  O1   O   O2    0  -0.467  -0.3405   0.0182   3.5374
 BOP  C7   C   CH3   0  -0.439   0.8183   0.0258   4.3487
 BOP  BR1  BR  BR    0  -0.059  -0.0185  -0.0432  -2.4637
 BOP  C1   C   CR16  0  -0.335  -1.3684  -0.0007   1.4494
 BOP  H3   H   HCR6  0   0.290   1.9697   0.0028   2.0940
 BOP  H4   H   HCR6  0   0.281   2.0507  -0.0218  -0.3321
 BOP  H6   H   HCR6  0   0.280  -2.2437  -0.0192  -0.4946
 BOP  H71  H   HCH3  0   0.262   0.4725   0.0354   5.3791
 BOP  H72  H   HCH3  0   0.231   1.4327  -0.8643   4.1914
 BOP  H73  H   HCH3  0   0.231   1.4325   0.9130   4.1747
 BOP  H1   H   HCR6  0   0.274  -2.3266   0.0061   1.9533

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
 BOP  C2  C3   aromatic  1.393  0.020  1.393
 BOP  C2  O1   single    1.343  0.020  1.343
 BOP  C2  C1   aromatic  1.397  0.020  1.397
 BOP  C3  C4   aromatic  1.390  0.020  1.390
 BOP  C3  H3   single    0.930  0.020  1.080
 BOP  C4  C5   aromatic  1.383  0.020  1.383
 BOP  C4  H4   single    0.930  0.020  1.080
 BOP  C5  C6   aromatic  1.390  0.020  1.390
 BOP  C5  BR1  single    1.890  0.020  1.890
 BOP  C6  C1   aromatic  1.382  0.020  1.382
 BOP  C6  H6   single    0.930  0.020  1.080
 BOP  O1  C7   single    1.415  0.020  1.415
 BOP  C7  H71  single    0.970  0.020  1.090
 BOP  C7  H72  single    0.970  0.020  1.090
 BOP  C7  H73  single    0.970  0.020  1.090
 BOP  C1  H1   single    0.930  0.020  1.080

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
 BOP  C1   C2  O1   116.28  3.000
 BOP  C1   C2  C3   119.28  3.000
 BOP  O1   C2  C3   124.45  3.000
 BOP  H3   C3  C4   118.38  3.000
 BOP  H3   C3  C2   121.51  3.000
 BOP  C4   C3  C2   120.11  3.000
 BOP  H4   C4  C5   121.11  3.000
 BOP  H4   C4  C3   118.93  3.000
 BOP  C5   C4  C3   119.96  3.000
 BOP  BR1  C5  C6   119.67  3.000
 BOP  BR1  C5  C4   119.88  3.000
 BOP  C6   C5  C4   120.45  3.000
 BOP  H6   C6  C1   119.34  3.000
 BOP  H6   C6  C5   121.07  3.000
 BOP  C1   C6  C5   119.59  3.000
 BOP  C7   O1  C2   118.65  3.000
 BOP  H73  C7  H72  108.80  3.000
 BOP  H73  C7  H71  108.82  3.000
 BOP  H72  C7  H71  108.81  3.000
 BOP  H73  C7  O1   111.92  3.000
 BOP  H72  C7  O1   111.93  3.000
 BOP  H71  C7  O1   106.45  3.000
 BOP  H1   C1  C6   119.75  3.000
 BOP  H1   C1  C2   119.63  3.000
 BOP  C6   C1  C2   120.61  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
 BOP  CONST_01  C5   C4  C3  C2      0.00   0.0  0
 BOP  CONST_02  C5   C6  C1  C2      0.00   0.0  0
 BOP  CONST_03  C6   C1  C2  C3      0.00   0.0  0
 BOP  CONST_04  C6   C5  C4  C3      0.00   0.0  0
 BOP  CONST_05  C1   C2  C3  C4      0.00   0.0  0
 BOP  CONST_06  C1   C6  C5  C4      0.00   0.0  0
 BOP  CONST_07  BR1  C5  C4  C3    180.00   0.0  0
 BOP  CONST_08  O1   C2  C3  C4    180.00   0.0  0
 BOP  CONST_09  O1   C2  C1  C6    180.00   0.0  0
 BOP  CONST_10  C1   C6  C5  BR1   180.00   0.0  0
 BOP  CONST_11  H4   C4  C3  C2    180.00   0.0  0
 BOP  CONST_12  H6   C6  C1  C2    180.00   0.0  0
 BOP  CONST_13  H1   C1  C2  C3    180.00   0.0  0
 BOP  CONST_14  H3   C3  C4  C5    180.00   0.0  0
 BOP  Var_01    C1   C2  O1  C7   -179.96  30.0  2
 BOP  Var_02    H71  C7  O1  C2   -179.98  30.0  3

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
 BOP  plan-1  C2   0.020
 BOP  plan-1  C3   0.020
 BOP  plan-1  C4   0.020
 BOP  plan-1  C5   0.020
 BOP  plan-1  C6   0.020
 BOP  plan-1  O1   0.020
 BOP  plan-1  BR1  0.020
 BOP  plan-1  C1   0.020
 BOP  plan-1  H3   0.020
 BOP  plan-1  H4   0.020
 BOP  plan-1  H6   0.020
 BOP  plan-1  H1   0.020

