# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 23:28:06 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 5-bromofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(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
 14J  14J  '5-bromofuran-2-carboxylic acid'  ligand  11  9  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_14J
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
 14J  C01  C   CR15   0  -0.337   1.2913  -1.6512   0.0313
 14J  C02  C   CR5    0   0.175   1.6588  -0.3438   0.0114
 14J  O03  O   O      0  -0.401   0.5419   0.4345   0.0042
 14J  C04  C   CR5    0   0.164  -0.5101  -0.3872   0.0199
 14J  C05  C   CR15   0  -0.307  -0.1327  -1.6875   0.0374
 14J  BR1  BR  BR     0  -0.001  -2.1885   0.3900   0.0147
 14J  C07  C   C      0   0.347   3.0037   0.3233  -0.0007
 14J  O08  O   O      0  -0.590   3.9681  -0.4623   0.0004
 14J  O09  O   OC    -1  -0.594   3.0126   1.5651  -0.0096
 14J  H1   H   HCR5   0   0.266   1.9585  -2.4972   0.0415
 14J  H2   H   HCR5   0   0.279  -0.7801  -2.5485   0.0525

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
 14J  O08  C07  deloc     1.244  0.020  1.244
 14J  C01  C05  aromatic  1.425  0.020  1.425
 14J  C01  C02  aromatic  1.358  0.020  1.358
 14J  C07  C02  single    1.501  0.020  1.501
 14J  C07  O09  deloc     1.242  0.020  1.242
 14J  C05  C04  aromatic  1.354  0.020  1.354
 14J  C02  O03  aromatic  1.361  0.020  1.361
 14J  C04  O03  aromatic  1.335  0.020  1.335
 14J  C04  BR1  single    1.850  0.020  1.850
 14J  C01  H1   single    0.930  0.020  1.080
 14J  C05  H2   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
 14J  H1   C01  C05  126.79  3.000
 14J  H1   C01  C02  126.05  3.000
 14J  C05  C01  C02  107.16  3.000
 14J  C07  C02  O03  118.74  3.000
 14J  O03  C02  C01  109.17  3.000
 14J  C07  C02  C01  132.09  3.000
 14J  C04  O03  C02  107.13  3.000
 14J  BR1  C04  C05  131.03  3.000
 14J  BR1  C04  O03  117.15  3.000
 14J  C05  C04  O03  111.82  3.000
 14J  H2   C05  C04  126.88  3.000
 14J  H2   C05  C01  128.40  3.000
 14J  C04  C05  C01  104.72  3.000
 14J  O09  C07  O08  128.76  3.000
 14J  O09  C07  C02  116.80  3.000
 14J  O08  C07  C02  114.45  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
 14J  CONST_01  O03  C04  C05  C01    0.00   0.0  0
 14J  CONST_02  C04  O03  C02  C01    0.00   0.0  0
 14J  CONST_03  C04  C05  C01  C02    0.00   0.0  0
 14J  CONST_04  C05  C04  O03  C02    0.00   0.0  0
 14J  CONST_05  C05  C01  C02  O03    0.00   0.0  0
 14J  CONST_06  BR1  C04  C05  C01  180.00   0.0  0
 14J  CONST_07  BR1  C04  O03  C02  180.00   0.0  0
 14J  CONST_08  C07  C02  O03  C04  180.00   0.0  0
 14J  CONST_09  C07  C02  C01  C05  180.00   0.0  0
 14J  CONST_10  H2   C05  C01  C02  180.00   0.0  0
 14J  CONST_11  H1   C01  C02  O03  180.00   0.0  0
 14J  Var_01    O08  C07  C02  C01    0.46  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
 14J  plan-1  C01  0.020
 14J  plan-1  C02  0.020
 14J  plan-1  O03  0.020
 14J  plan-1  C04  0.020
 14J  plan-1  C05  0.020
 14J  plan-1  BR1  0.020
 14J  plan-1  C07  0.020
 14J  plan-1  H1   0.020
 14J  plan-1  H2   0.020
 14J  plan-2  C02  0.020
 14J  plan-2  C07  0.020
 14J  plan-2  O08  0.020
 14J  plan-2  O09  0.020

