# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 06:59:26 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 5-bromo-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Br)cc1O
#
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
 F9G  F9G  '5-bromo-2-methoxyphenol  '  ligand  17  10  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F9G
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
 F9G  C01   C   CR6   0   0.245   1.3450   1.0751  -0.0757
 F9G  C02   C   CR16  0  -0.294  -0.0399   1.1049  -0.1105
 F9G  C03   C   CR6   0  -0.170  -0.7526  -0.0853  -0.0339
 F9G  C05   C   CR16  0  -0.206  -0.1092  -1.3039   0.0729
 F9G  C06   C   CR16  0  -0.323   1.2833  -1.3281   0.1011
 F9G  C07   C   CR6   0   0.361   2.0174  -0.1537   0.0333
 F9G  C09   C   CH3   0  -0.469   4.1129  -1.2581  -0.0868
 F9G  O08   O   O2    0  -0.469   3.3617  -0.0708   0.0705
 F9G  O10   O   OH1   0  -0.641   2.0196   2.2357  -0.1400
 F9G  BR04  BR  BR    0  -0.049  -2.6401  -0.0271  -0.0862
 F9G  H1    H   HCR6  0   0.284  -0.5399   2.0624  -0.2035
 F9G  H2    H   HCR6  0   0.281  -0.6605  -2.2316   0.1323
 F9G  H3    H   HCR6  0   0.296   1.7826  -2.2843   0.1883
 F9G  H4    H   HCH3  0   0.209   4.0114  -1.9153   0.7803
 F9G  H5    H   HCH3  0   0.213   3.8158  -1.8028  -0.9863
 F9G  H6    H   HCH3  0   0.248   5.1520  -0.9548  -0.1826
 F9G  H7    H   HOH1  0   0.482   2.9672   2.0673  -0.2079

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
 F9G  BR04  C03  single    1.889  0.020  1.889
 F9G  C03   C05  aromatic  1.382  0.020  1.382
 F9G  C03   C02  aromatic  1.389  0.020  1.389
 F9G  C05   C06  aromatic  1.393  0.020  1.393
 F9G  C02   C01  aromatic  1.386  0.020  1.386
 F9G  C09   O08  single    1.414  0.020  1.414
 F9G  C06   C07  aromatic  1.387  0.020  1.387
 F9G  C01   C07  aromatic  1.405  0.020  1.405
 F9G  C01   O10  single    1.344  0.020  1.344
 F9G  C07   O08  single    1.347  0.020  1.347
 F9G  C02   H1   single    0.930  0.020  1.080
 F9G  C05   H2   single    0.930  0.020  1.080
 F9G  C06   H3   single    0.930  0.020  1.080
 F9G  C09   H4   single    0.970  0.020  1.090
 F9G  C09   H5   single    0.970  0.020  1.090
 F9G  C09   H6   single    0.970  0.020  1.090
 F9G  O10   H7   single    0.850  0.020  0.980

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
 F9G  O10   C01  C07  121.25  3.000
 F9G  O10   C01  C02  118.81  3.000
 F9G  C07   C01  C02  119.93  3.000
 F9G  H1    C02  C03  121.65  3.000
 F9G  H1    C02  C01  118.82  3.000
 F9G  C03   C02  C01  119.53  3.000
 F9G  BR04  C03  C05  119.63  3.000
 F9G  C05   C03  C02  121.38  3.000
 F9G  BR04  C03  C02  118.99  3.000
 F9G  H2    C05  C06  119.59  3.000
 F9G  H2    C05  C03  121.57  3.000
 F9G  C06   C05  C03  118.83  3.000
 F9G  H3    C06  C07  120.53  3.000
 F9G  H3    C06  C05  118.57  3.000
 F9G  C07   C06  C05  120.90  3.000
 F9G  O08   C07  C06  125.38  3.000
 F9G  O08   C07  C01  115.20  3.000
 F9G  C06   C07  C01  119.42  3.000
 F9G  H6    C09  H5   109.06  3.000
 F9G  H6    C09  H4   109.06  3.000
 F9G  H5    C09  H4   109.16  3.000
 F9G  H6    C09  O08  106.47  3.000
 F9G  H5    C09  O08  111.45  3.000
 F9G  H4    C09  O08  111.56  3.000
 F9G  C09   O08  C07  118.38  3.000
 F9G  H7    O10  C01  110.22  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
 F9G  CONST_01  C05   C03  C02  C01    0.00   0.0  0
 F9G  CONST_02  C05   C06  C07  C01    0.00   0.0  0
 F9G  CONST_03  C06   C05  C03  C02    0.00   0.0  0
 F9G  CONST_04  C06   C07  C01  C02    0.00   0.0  0
 F9G  CONST_05  C07   C06  C05  C03    0.00   0.0  0
 F9G  CONST_06  C07   C01  C02  C03    0.00   0.0  0
 F9G  CONST_07  BR04  C03  C02  C01  180.00   0.0  0
 F9G  CONST_08  O08   C07  C01  C02  180.00   0.0  0
 F9G  CONST_09  O10   C01  C02  C03  180.00   0.0  0
 F9G  CONST_10  O08   C07  C06  C05  180.00   0.0  0
 F9G  CONST_11  BR04  C03  C05  C06  180.00   0.0  0
 F9G  CONST_12  O10   C01  C07  C06  180.00   0.0  0
 F9G  CONST_13  H3    C06  C07  C01  180.00   0.0  0
 F9G  CONST_14  H2    C05  C03  C02  180.00   0.0  0
 F9G  CONST_15  H1    C02  C03  C05  180.00   0.0  0
 F9G  Var_01    H4    C09  O08  C07  -69.81  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
 F9G  plan-1  C01   0.020
 F9G  plan-1  C02   0.020
 F9G  plan-1  C03   0.020
 F9G  plan-1  C05   0.020
 F9G  plan-1  C06   0.020
 F9G  plan-1  C07   0.020
 F9G  plan-1  O08   0.020
 F9G  plan-1  O10   0.020
 F9G  plan-1  BR04  0.020
 F9G  plan-1  H1    0.020
 F9G  plan-1  H2    0.020
 F9G  plan-1  H3    0.020

