# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:39:32 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 5-bromo-1-benzofuran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc2ccc(Br)cc2c1
#
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
 UNJ  UNJ  '5-bromo-1-benzofuran-2-carboxylic acid'  ligand  17  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UNJ
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
 UNJ  C1    C   CR5    0   0.198  -2.8184  -0.1807  0.0128
 UNJ  O2    O   O      0  -0.448  -2.2733   1.0704  0.0180
 UNJ  C3    C   CR15   0  -0.393  -1.8554  -1.1316  0.0083
 UNJ  C4    C   CR56   0   0.069  -0.6034  -0.4374  0.0110
 UNJ  C5    C   C      0   0.353  -4.3199  -0.3014  0.0134
 UNJ  C6    C   CR56   0   0.360  -0.9370   0.9203  0.0170
 UNJ  C7    C   CR16   0  -0.315   0.7396  -0.8175  0.0094
 UNJ  O8    O   OC    -1  -0.587  -4.9602   0.7612  0.0148
 UNJ  C9    C   CR16   0  -0.335   0.0069   1.9321  0.0219
 UNJ  C10   C   CR6    0  -0.119   1.6831   0.1921  0.0141
 UNJ  O11   O   O      0  -0.584  -4.7444  -1.4697  0.0121
 UNJ  C12   C   CR16   0  -0.247   1.3380   1.5491  0.0204
 UNJ  BR13  BR  BR     0  -0.057   3.5193  -0.2690  0.0122
 UNJ  H3    H   HCR5   0   0.264  -2.0150  -2.1970  0.0046
 UNJ  H7    H   HCR6   0   0.278   1.0212  -1.8621  0.0042
 UNJ  H9    H   HCR6   0   0.280  -0.2694   2.9779  0.0268
 UNJ  H12   H   HCR6   0   0.282   2.1068   2.3091  0.0242

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
 UNJ  O2   C1    aromatic  1.365  0.020  1.365
 UNJ  C5   C1    single    1.506  0.020  1.506
 UNJ  C1   C3    aromatic  1.353  0.020  1.353
 UNJ  O2   C6    aromatic  1.345  0.020  1.345
 UNJ  C4   C3    aromatic  1.432  0.020  1.432
 UNJ  C3   H3    single    0.930  0.020  1.080
 UNJ  C6   C4    aromatic  1.398  0.020  1.398
 UNJ  C4   C7    aromatic  1.396  0.020  1.396
 UNJ  O11  C5    deloc     1.243  0.020  1.243
 UNJ  C5   O8    deloc     1.241  0.020  1.241
 UNJ  C9   C6    aromatic  1.384  0.020  1.384
 UNJ  C10  C7    aromatic  1.382  0.020  1.382
 UNJ  C7   H7    single    0.930  0.020  1.080
 UNJ  C9   C12   aromatic  1.385  0.020  1.385
 UNJ  C9   H9    single    0.930  0.020  1.080
 UNJ  C12  C10   aromatic  1.400  0.020  1.400
 UNJ  C10  BR13  single    1.893  0.020  1.893
 UNJ  C12  H12   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
 UNJ  C5    C1   C3   130.77  3.000
 UNJ  C3    C1   O2   111.09  3.000
 UNJ  C5    C1   O2   118.14  3.000
 UNJ  C6    O2   C1   107.13  3.000
 UNJ  H3    C3   C4   127.53  3.000
 UNJ  H3    C3   C1   126.12  3.000
 UNJ  C4    C3   C1   106.36  3.000
 UNJ  C7    C4   C6   119.61  3.000
 UNJ  C7    C4   C3   135.19  3.000
 UNJ  C6    C4   C3   105.20  3.000
 UNJ  O11   C5   O8   128.96  3.000
 UNJ  O8    C5   C1   116.48  3.000
 UNJ  O11   C5   C1   114.57  3.000
 UNJ  C9    C6   C4   123.18  3.000
 UNJ  C9    C6   O2   126.61  3.000
 UNJ  C4    C6   O2   110.21  3.000
 UNJ  H7    C7   C10  121.85  3.000
 UNJ  H7    C7   C4   120.89  3.000
 UNJ  C10   C7   C4   117.26  3.000
 UNJ  H9    C9   C12  120.85  3.000
 UNJ  H9    C9   C6   122.19  3.000
 UNJ  C12   C9   C6   116.96  3.000
 UNJ  BR13  C10  C12  118.37  3.000
 UNJ  BR13  C10  C7   118.97  3.000
 UNJ  C12   C10  C7   122.67  3.000
 UNJ  H12   C12  C10  120.40  3.000
 UNJ  H12   C12  C9   119.28  3.000
 UNJ  C10   C12  C9   120.32  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
 UNJ  CONST_01  C4    C6   O2   C1     0.00   0.0  0
 UNJ  CONST_02  C9    C6   O2   C1   180.00   0.0  0
 UNJ  CONST_03  C6    C4   C3   C1     0.00   0.0  0
 UNJ  CONST_04  C7    C4   C3   C1   180.00   0.0  0
 UNJ  CONST_05  C4    C3   C1   O2     0.00   0.0  0
 UNJ  CONST_06  C3    C4   C6   O2     0.00   0.0  0
 UNJ  CONST_07  C7    C4   C6   O2   180.00   0.0  0
 UNJ  CONST_08  C12   C9   C6   O2   180.00   0.0  0
 UNJ  CONST_09  C6    O2   C1   C3     0.00   0.0  0
 UNJ  CONST_10  C9    C6   C4   C3   180.00   0.0  0
 UNJ  CONST_11  C10   C7   C4   C3   180.00   0.0  0
 UNJ  CONST_12  C12   C9   C6   C4     0.00   0.0  0
 UNJ  CONST_13  C12   C10  C7   C4     0.00   0.0  0
 UNJ  CONST_14  C10   C7   C4   C6     0.00   0.0  0
 UNJ  CONST_15  C10   C12  C9   C6     0.00   0.0  0
 UNJ  CONST_16  C9    C6   C4   C7     0.00   0.0  0
 UNJ  CONST_17  C9    C12  C10  C7     0.00   0.0  0
 UNJ  CONST_18  C5    C1   C3   C4   180.00   0.0  0
 UNJ  CONST_19  BR13  C10  C7   C4   180.00   0.0  0
 UNJ  CONST_20  C6    O2   C1   C5   180.00   0.0  0
 UNJ  CONST_21  BR13  C10  C12  C9   180.00   0.0  0
 UNJ  CONST_22  H3    C3   C1   O2   180.00   0.0  0
 UNJ  CONST_23  H9    C9   C6   O2     0.00   0.0  0
 UNJ  CONST_24  H7    C7   C4   C3     0.00   0.0  0
 UNJ  CONST_25  H12   C12  C9   C6   180.00   0.0  0
 UNJ  Var_01    O11   C5   C1   O2  -179.82  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
 UNJ  plan-1  C1    0.020
 UNJ  plan-1  O2    0.020
 UNJ  plan-1  C3    0.020
 UNJ  plan-1  C4    0.020
 UNJ  plan-1  C5    0.020
 UNJ  plan-1  C6    0.020
 UNJ  plan-1  C7    0.020
 UNJ  plan-1  C9    0.020
 UNJ  plan-1  C10   0.020
 UNJ  plan-1  C12   0.020
 UNJ  plan-1  BR13  0.020
 UNJ  plan-1  H3    0.020
 UNJ  plan-1  H7    0.020
 UNJ  plan-1  H9    0.020
 UNJ  plan-1  H12   0.020
 UNJ  plan-2  C1    0.020
 UNJ  plan-2  C5    0.020
 UNJ  plan-2  O8    0.020
 UNJ  plan-2  O11   0.020

