# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:42:35 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-bromo-6-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(Br)c1O
#
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
 F81  F81  '2-bromo-6-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 PERFECT
;

data_comp_F81
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
 F81  C02   C   CR6   0   0.340   0.5444  -0.4607  -0.1103
 F81  C03   C   CR6   0   0.311   1.8755  -0.0046  -0.0726
 F81  C05   C   CH3   0  -0.433   4.1644  -0.6372  -0.0967
 F81  C06   C   CR16  0  -0.377   2.1477   1.3512  -0.0025
 F81  C07   C   CR16  0  -0.268   1.0994   2.2678   0.0321
 F81  C08   C   CR16  0  -0.257  -0.2133   1.8397  -0.0015
 F81  C09   C   CR6   0  -0.227  -0.4771   0.4748  -0.0726
 F81  O01   O   OH1   0  -0.609   0.2557  -1.7686  -0.1789
 F81  O04   O   O2    0  -0.488   2.7943  -0.9895  -0.1092
 F81  BR10  BR  BR    0  -0.036  -2.2578  -0.1373  -0.1200
 F81  H1    H   HCH3  0   0.234   4.4364  -0.1116   0.8217
 F81  H2    H   HCH3  0   0.265   4.7232  -1.5677  -0.1502
 F81  H3    H   HCH3  0   0.234   4.4288  -0.0147  -0.9549
 F81  H4    H   HCR6  0   0.289   3.1678   1.7102   0.0270
 F81  H5    H   HCR6  0   0.266   1.3169   3.3257   0.0864
 F81  H6    H   HCR6  0   0.276  -1.0243   2.5540   0.0260
 F81  H7    H   HOH1  0   0.479   1.0707  -2.2853  -0.2243

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
 F81  C05  O04   single    1.415  0.020  1.415
 F81  O04  C03   single    1.347  0.020  1.347
 F81  O01  C02   single    1.341  0.020  1.341
 F81  C03  C02   aromatic  1.408  0.020  1.408
 F81  C03  C06   aromatic  1.385  0.020  1.385
 F81  C02  C09   aromatic  1.386  0.020  1.386
 F81  C06  C07   aromatic  1.393  0.020  1.393
 F81  C09  BR10  single    1.884  0.020  1.884
 F81  C09  C08   aromatic  1.392  0.020  1.392
 F81  C07  C08   aromatic  1.381  0.020  1.381
 F81  C05  H1    single    0.970  0.020  1.090
 F81  C05  H2    single    0.970  0.020  1.090
 F81  C05  H3    single    0.970  0.020  1.090
 F81  C06  H4    single    0.930  0.020  1.080
 F81  C07  H5    single    0.930  0.020  1.080
 F81  C08  H6    single    0.930  0.020  1.080
 F81  O01  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
 F81  O01   C02  C09  120.07  3.000
 F81  C09   C02  C03  118.53  3.000
 F81  O01   C02  C03  121.39  3.000
 F81  O04   C03  C06  125.66  3.000
 F81  C06   C03  C02  120.30  3.000
 F81  O04   C03  C02  114.03  3.000
 F81  H3    C05  H2   108.95  3.000
 F81  H3    C05  H1   109.02  3.000
 F81  H2    C05  H1   108.98  3.000
 F81  H3    C05  O04  111.67  3.000
 F81  H2    C05  O04  106.52  3.000
 F81  H1    C05  O04  111.61  3.000
 F81  H4    C06  C07  119.38  3.000
 F81  H4    C06  C03  120.78  3.000
 F81  C07   C06  C03  119.84  3.000
 F81  H5    C07  C08  119.71  3.000
 F81  H5    C07  C06  119.57  3.000
 F81  C08   C07  C06  120.71  3.000
 F81  H6    C08  C09  120.47  3.000
 F81  H6    C08  C07  120.50  3.000
 F81  C09   C08  C07  119.03  3.000
 F81  BR10  C09  C08  119.94  3.000
 F81  C08   C09  C02  121.58  3.000
 F81  BR10  C09  C02  118.48  3.000
 F81  H7    O01  C02  110.02  3.000
 F81  C05   O04  C03  118.56  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
 F81  CONST_01  C07   C06  C03  C02    0.00   0.0  0
 F81  CONST_02  C07   C08  C09  C02    0.00   0.0  0
 F81  CONST_03  C08   C09  C02  C03    0.00   0.0  0
 F81  CONST_04  C08   C07  C06  C03    0.00   0.0  0
 F81  CONST_05  C09   C02  C03  C06    0.00   0.0  0
 F81  CONST_06  C09   C08  C07  C06    0.00   0.0  0
 F81  CONST_07  BR10  C09  C02  C03  180.00   0.0  0
 F81  CONST_08  O01   C02  C03  C06  180.00   0.0  0
 F81  CONST_09  O04   C03  C06  C07  180.00   0.0  0
 F81  CONST_10  BR10  C09  C08  C07  180.00   0.0  0
 F81  CONST_11  O01   C02  C09  C08  180.00   0.0  0
 F81  CONST_12  O04   C03  C02  C09  180.00   0.0  0
 F81  CONST_13  H4    C06  C03  C02  180.00   0.0  0
 F81  CONST_14  H6    C08  C09  C02  180.00   0.0  0
 F81  CONST_15  H5    C07  C06  C03  180.00   0.0  0
 F81  Var_01    C06   C03  O04  C05   -1.02  30.0  2
 F81  Var_02    H1    C05  O04  C03   62.20  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
 F81  plan-1  C02   0.020
 F81  plan-1  C03   0.020
 F81  plan-1  C06   0.020
 F81  plan-1  C07   0.020
 F81  plan-1  C08   0.020
 F81  plan-1  C09   0.020
 F81  plan-1  O01   0.020
 F81  plan-1  O04   0.020
 F81  plan-1  BR10  0.020
 F81  plan-1  H4    0.020
 F81  plan-1  H5    0.020
 F81  plan-1  H6    0.020

