# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 16:24:42 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (5-bromo-2-methoxyphenyl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1CC(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
 IRA  IRA  '(5-bromo-2-methoxyphenyl)acetic acid'  ligand  21  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IRA
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
 IRA  C1   C   C      0   0.361   1.2124   1.2482  -0.1331
 IRA  C2   C   C1     0  -0.383   0.1752   2.0828   0.2662
 IRA  C3   C   C1     0  -0.237  -1.1341   1.6128   0.3019
 IRA  C4   C   C      0  -0.125  -1.3897   0.3077  -0.0674
 IRA  C5   C   C1     0  -0.283  -0.3571  -0.5307  -0.4739
 IRA  O1   O   O2     0  -0.460   2.5008   1.6289  -0.1950
 IRA  C6   C   CH3    0  -0.437   2.8420   2.9467   0.1823
 IRA  BR1  BR  BR     0  -0.073  -3.1638  -0.3514  -0.0272
 IRA  C7   C   C      0   0.083   0.9512  -0.0788  -0.5129
 IRA  C8   C   C      0   0.423   3.0151  -1.3956   0.2060
 IRA  O2   O   O      0  -0.599   2.5644  -1.3323   1.3625
 IRA  C9   C   CH2    0  -0.669   2.0704  -0.9692  -0.9452
 IRA  O3   O   OC    -1  -0.625   4.1393  -1.8071  -0.1424
 IRA  H1   H   H      0   0.283   0.3563   3.1084   0.5568
 IRA  H2   H   H      0   0.274  -1.9277   2.2778   0.6153
 IRA  H3   H   H      0   0.266  -0.5642  -1.5522  -0.7684
 IRA  H4   H   HCH3   0   0.227   2.3674   3.6934  -0.4601
 IRA  H5   H   HCH3   0   0.228   2.5757   3.1559   1.2215
 IRA  H6   H   HCH3   0   0.259   3.9206   3.0293   0.0742
 IRA  H7   H   HCH2   0   0.251   1.6522  -1.8825  -1.3812
 IRA  H8   H   HCH2   0   0.235   2.6557  -0.4997  -1.7390

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
 IRA  C1  C2   aromatic  1.390  0.020  1.390
 IRA  C1  O1   single    1.345  0.020  1.345
 IRA  C1  C7   aromatic  1.405  0.020  1.405
 IRA  C2  C3   aromatic  1.392  0.020  1.392
 IRA  C2  H1   single    0.930  0.020  1.080
 IRA  C3  C4   aromatic  1.380  0.020  1.380
 IRA  C3  H2   single    0.930  0.020  1.080
 IRA  C4  C5   aromatic  1.391  0.020  1.391
 IRA  C4  BR1  single    1.893  0.020  1.893
 IRA  C5  C7   aromatic  1.385  0.020  1.385
 IRA  C5  H3   single    0.930  0.020  1.080
 IRA  O1  C6   single    1.413  0.020  1.413
 IRA  C6  H4   single    0.970  0.020  1.090
 IRA  C6  H5   single    0.970  0.020  1.090
 IRA  C6  H6   single    0.970  0.020  1.090
 IRA  C7  C9   single    1.494  0.020  1.494
 IRA  C8  O2   deloc     1.243  0.020  1.243
 IRA  C8  C9   single    1.549  0.020  1.549
 IRA  C8  O3   deloc     1.247  0.020  1.247
 IRA  C9  H7   single    0.970  0.020  1.090
 IRA  C9  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
 IRA  C7   C1  O1  115.66  3.000
 IRA  C7   C1  C2  120.41  3.000
 IRA  O1   C1  C2  123.92  3.000
 IRA  H1   C2  C3  118.11  3.000
 IRA  H1   C2  C1  121.45  3.000
 IRA  C3   C2  C1  120.44  3.000
 IRA  H2   C3  C4  121.53  3.000
 IRA  H2   C3  C2  119.34  3.000
 IRA  C4   C3  C2  119.13  3.000
 IRA  BR1  C4  C5  119.48  3.000
 IRA  BR1  C4  C3  119.81  3.000
 IRA  C5   C4  C3  120.71  3.000
 IRA  H3   C5  C7  118.74  3.000
 IRA  H3   C5  C4  120.40  3.000
 IRA  C7   C5  C4  120.86  3.000
 IRA  C6   O1  C1  118.90  3.000
 IRA  H6   C6  H5  108.77  3.000
 IRA  H6   C6  H4  108.69  3.000
 IRA  H5   C6  H4  108.80  3.000
 IRA  H6   C6  O1  106.49  3.000
 IRA  H5   C6  O1  111.94  3.000
 IRA  H4   C6  O1  112.04  3.000
 IRA  C9   C7  C5  121.43  3.000
 IRA  C9   C7  C1  120.13  3.000
 IRA  C5   C7  C1  118.44  3.000
 IRA  O3   C8  C9  115.67  3.000
 IRA  O3   C8  O2  127.14  3.000
 IRA  C9   C8  O2  117.15  3.000
 IRA  H8   C9  H7  105.89  3.000
 IRA  H8   C9  C8  109.36  3.000
 IRA  H7   C9  C8  107.42  3.000
 IRA  H8   C9  C7  110.82  3.000
 IRA  H7   C9  C7  109.04  3.000
 IRA  C8   C9  C7  113.95  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
 IRA  CONST_01  C4   C3  C2  C1      0.00   0.0  0
 IRA  CONST_02  C4   C5  C7  C1      0.00   0.0  0
 IRA  CONST_03  C5   C7  C1  C2      0.00   0.0  0
 IRA  CONST_04  C5   C4  C3  C2      0.00   0.0  0
 IRA  CONST_05  C7   C1  C2  C3      0.00   0.0  0
 IRA  CONST_06  C7   C5  C4  C3      0.00   0.0  0
 IRA  CONST_07  C9   C7  C1  C2    180.00   0.0  0
 IRA  CONST_08  BR1  C4  C3  C2    180.00   0.0  0
 IRA  CONST_09  O1   C1  C2  C3    180.00   0.0  0
 IRA  CONST_10  C9   C7  C5  C4    180.00   0.0  0
 IRA  CONST_11  O1   C1  C7  C5    180.00   0.0  0
 IRA  CONST_12  C7   C5  C4  BR1   180.00   0.0  0
 IRA  CONST_13  H2   C3  C2  C1    180.00   0.0  0
 IRA  CONST_14  H3   C5  C7  C1    180.00   0.0  0
 IRA  CONST_15  H1   C2  C3  C4    180.00   0.0  0
 IRA  Var_01    C8   C9  C7  C1     70.95  30.0  2
 IRA  Var_02    C7   C1  O1  C6   -179.49  30.0  1
 IRA  Var_03    O2   C8  C9  C7     21.54  30.0  2
 IRA  Var_04    H4   C6  O1  C1    -62.33  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
 IRA  plan-1  C1   0.020
 IRA  plan-1  C2   0.020
 IRA  plan-1  C3   0.020
 IRA  plan-1  C4   0.020
 IRA  plan-1  C5   0.020
 IRA  plan-1  O1   0.020
 IRA  plan-1  BR1  0.020
 IRA  plan-1  C7   0.020
 IRA  plan-1  C9   0.020
 IRA  plan-1  H1   0.020
 IRA  plan-1  H2   0.020
 IRA  plan-1  H3   0.020
 IRA  plan-2  C8   0.020
 IRA  plan-2  O2   0.020
 IRA  plan-2  C9   0.020
 IRA  plan-2  O3   0.020

