# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 11:15:23 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (4-bromophenoxy)propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(Oc1ccc(Br)cc1)C(O)=O
#
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
 2B4  2B4  '(4-bromophenoxy)propanedioic acid'  ligand  20  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2B4
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
 2B4  C1   C   CR16   0  -0.374  -0.0538   0.5207   0.4919
 2B4  C5   C   CR16   0  -0.360  -0.4588  -1.4990  -0.7468
 2B4  C2   C   CR16   0  -0.217  -1.4200   0.7716   0.5101
 2B4  C4   C   CR16   0  -0.212  -1.8182  -1.2493  -0.7313
 2B4  C6   C   CR6    0   0.406   0.4452  -0.6218  -0.1375
 2B4  C3   C   CR6    0  -0.142  -2.2972  -0.1096  -0.0978
 2B4  C9   C   C      0   0.373   4.0663  -0.8352   0.3685
 2B4  C12  C   C      0   0.371   2.8322   1.2086  -0.4324
 2B4  C8   C   CH1    0  -0.216   2.7022  -0.1080   0.3750
 2B4  O10  O   O      0  -0.595   4.1884  -1.8215  -0.3748
 2B4  O13  O   O      0  -0.593   2.4732   1.1678  -1.6208
 2B4  O11  O   OC    -1  -0.613   4.9293  -0.3317   1.1109
 2B4  O14  O   OC    -1  -0.608   3.3110   2.1764   0.1869
 2B4  O7   O   O2     0  -0.465   1.7307  -0.9780  -0.1796
 2B4  BR1  BR  BR     0  -0.070  -4.1568   0.2371  -0.0672
 2B4  H1   H   HCR6   0   0.281   0.5987   1.2331   0.9772
 2B4  H2   H   HCR6   0   0.277  -1.7807   1.6639   1.0044
 2B4  H5   H   HCR6   0   0.266  -0.0852  -2.3899  -1.2360
 2B4  H4   H   HCR6   0   0.275  -2.4911  -1.9477  -1.2112
 2B4  H8   H   HCH1   0   0.218   2.4424   0.1242   1.4150

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
 2B4  C1   C2   aromatic  1.389  0.020  1.389
 2B4  C1   C6   aromatic  1.397  0.020  1.397
 2B4  C5   C4   aromatic  1.382  0.020  1.382
 2B4  C5   C6   aromatic  1.399  0.020  1.399
 2B4  C2   C3   aromatic  1.384  0.020  1.384
 2B4  C4   C3   aromatic  1.389  0.020  1.389
 2B4  C6   O7   single    1.335  0.020  1.335
 2B4  C3   BR1  single    1.892  0.020  1.892
 2B4  C9   C8   single    1.546  0.020  1.546
 2B4  C9   O10  deloc     1.241  0.020  1.241
 2B4  C9   O11  deloc     1.245  0.020  1.245
 2B4  C12  C8   single    1.550  0.020  1.550
 2B4  C12  O13  deloc     1.242  0.020  1.242
 2B4  C12  O14  deloc     1.245  0.020  1.245
 2B4  C8   O7   single    1.417  0.020  1.417
 2B4  C1   H1   single    0.930  0.020  1.080
 2B4  C2   H2   single    0.930  0.020  1.080
 2B4  C5   H5   single    0.930  0.020  1.080
 2B4  C4   H4   single    0.930  0.020  1.080
 2B4  C8   H8   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
 2B4  H1   C1   C6   121.72  3.000
 2B4  H1   C1   C2   117.95  3.000
 2B4  C6   C1   C2   120.34  3.000
 2B4  H5   C5   C6   119.32  3.000
 2B4  H5   C5   C4   119.53  3.000
 2B4  C6   C5   C4   121.15  3.000
 2B4  H2   C2   C3   120.97  3.000
 2B4  H2   C2   C1   118.87  3.000
 2B4  C3   C2   C1   120.17  3.000
 2B4  H4   C4   C3   121.15  3.000
 2B4  H4   C4   C5   119.34  3.000
 2B4  C3   C4   C5   119.50  3.000
 2B4  O7   C6   C5   116.18  3.000
 2B4  O7   C6   C1   125.22  3.000
 2B4  C5   C6   C1   118.57  3.000
 2B4  BR1  C3   C4   119.78  3.000
 2B4  BR1  C3   C2   119.94  3.000
 2B4  C4   C3   C2   120.28  3.000
 2B4  O11  C9   O10  127.63  3.000
 2B4  O11  C9   C8   114.77  3.000
 2B4  O10  C9   C8   117.59  3.000
 2B4  O14  C12  O13  127.79  3.000
 2B4  O14  C12  C8   115.70  3.000
 2B4  O13  C12  C8   116.50  3.000
 2B4  H8   C8   O7   109.80  3.000
 2B4  H8   C8   C12  109.51  3.000
 2B4  O7   C8   C12  112.04  3.000
 2B4  H8   C8   C9   108.21  3.000
 2B4  O7   C8   C9   108.33  3.000
 2B4  C12  C8   C9   108.87  3.000
 2B4  C8   O7   C6   118.95  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
 2B4  CONST_01  C4   C3   C2  C1      0.00   0.0  0
 2B4  CONST_02  C4   C5   C6  C1      0.00   0.0  0
 2B4  CONST_03  C2   C3   C4  C5      0.00   0.0  0
 2B4  CONST_04  C2   C1   C6  C5      0.00   0.0  0
 2B4  CONST_05  C3   C2   C1  C6      0.00   0.0  0
 2B4  CONST_06  C3   C4   C5  C6      0.00   0.0  0
 2B4  CONST_07  BR1  C3   C2  C1    180.00   0.0  0
 2B4  CONST_08  BR1  C3   C4  C5    180.00   0.0  0
 2B4  CONST_09  O7   C6   C1  C2    180.00   0.0  0
 2B4  CONST_10  O7   C6   C5  C4    180.00   0.0  0
 2B4  CONST_11  H5   C5   C6  C1    180.00   0.0  0
 2B4  CONST_12  H1   C1   C6  C5    180.00   0.0  0
 2B4  CONST_13  H4   C4   C3  C2    180.00   0.0  0
 2B4  CONST_14  H2   C2   C3  C4    180.00   0.0  0
 2B4  Var_01    C9   C8   O7  C6    172.45  30.0  2
 2B4  Var_02    O13  C12  C8  C9     96.19  30.0  3
 2B4  Var_03    O10  C9   C8  C12  -104.16  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
 2B4  plan-1  C1   0.020
 2B4  plan-1  C5   0.020
 2B4  plan-1  C2   0.020
 2B4  plan-1  C4   0.020
 2B4  plan-1  C6   0.020
 2B4  plan-1  C3   0.020
 2B4  plan-1  O7   0.020
 2B4  plan-1  BR1  0.020
 2B4  plan-1  H1   0.020
 2B4  plan-1  H2   0.020
 2B4  plan-1  H5   0.020
 2B4  plan-1  H4   0.020
 2B4  plan-2  C9   0.020
 2B4  plan-2  C8   0.020
 2B4  plan-2  O10  0.020
 2B4  plan-2  O11  0.020
 2B4  plan-3  C12  0.020
 2B4  plan-3  C8   0.020
 2B4  plan-3  O13  0.020
 2B4  plan-3  O14  0.020

