# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:15:00 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-benzofuran-7-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2ccoc12
#
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
 AKH  AKH  '1-benzofuran-7-carboxylic acid'  ligand  17  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AKH
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
 AKH  C6   C  CR16   0  -0.348  -1.6342   1.8891  -0.0086
 AKH  C5   C  CR56   0   0.042  -1.7052   0.4971  -0.0134
 AKH  C1   C  CR15   0  -0.382  -2.7825  -0.4532  -0.0226
 AKH  C2   C  CR15   0   0.013  -2.1953  -1.6645  -0.0272
 AKH  C7   C  CR16   0  -0.258  -0.3804   2.4731  -0.0047
 AKH  C8   C  CR16   0  -0.312   0.7783   1.6910  -0.0045
 AKH  C9   C  CR6    0  -0.201   0.7506   0.3003  -0.0066
 AKH  C10  C  C      0   0.400   2.0420  -0.5071   0.0021
 AKH  O11  O  OC    -1  -0.591   3.1009   0.1467  -0.0404
 AKH  C4   C  CR56   0   0.347  -0.5261  -0.2609  -0.0118
 AKH  O12  O  O      0  -0.586   1.9271  -1.7448   0.0516
 AKH  O3   O  O      0  -0.420  -0.8417  -1.5765  -0.0213
 AKH  H6   H  HCR6   0   0.254  -2.5318   2.4940  -0.0083
 AKH  H7A  H  HCR6   0   0.249  -0.2903   3.5517  -0.0017
 AKH  H1   H  HCR5   0   0.264  -3.8416  -0.2525  -0.0249
 AKH  H2   H  HCR5   0   0.282  -2.6021  -2.6634  -0.0340
 AKH  H4   H  HCR6   0   0.247   1.7437   2.1793  -0.0013

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
 AKH  C6   C5   aromatic  1.394  0.020  1.394
 AKH  C6   C7   aromatic  1.383  0.020  1.383
 AKH  C5   C1   aromatic  1.437  0.020  1.437
 AKH  C5   C4   aromatic  1.402  0.020  1.402
 AKH  C1   C2   aromatic  1.346  0.020  1.346
 AKH  C2   O3   aromatic  1.356  0.020  1.356
 AKH  C7   C8   aromatic  1.398  0.020  1.398
 AKH  C8   C9   aromatic  1.391  0.020  1.391
 AKH  C9   C10  single    1.523  0.020  1.523
 AKH  C9   C4   aromatic  1.395  0.020  1.395
 AKH  C10  O11  deloc     1.245  0.020  1.245
 AKH  C10  O12  deloc     1.244  0.020  1.244
 AKH  C6   H6   single    0.930  0.020  1.080
 AKH  C7   H7A  single    0.930  0.020  1.080
 AKH  C1   H1   single    0.930  0.020  1.080
 AKH  C2   H2   single    0.930  0.020  1.080
 AKH  C8   H4   single    0.930  0.020  1.080
 AKH  O3   C4   aromatic  1.353  0.020  1.353

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
 AKH  H6   C6   C7   121.05  3.000
 AKH  H6   C6   C5   121.06  3.000
 AKH  C7   C6   C5   117.89  3.000
 AKH  C4   C5   C1   105.85  3.000
 AKH  C4   C5   C6   119.82  3.000
 AKH  C1   C5   C6   134.33  3.000
 AKH  H1   C1   C2   126.60  3.000
 AKH  H1   C1   C5   127.86  3.000
 AKH  C2   C1   C5   105.55  3.000
 AKH  H2   C2   O3   115.88  3.000
 AKH  H2   C2   C1   131.97  3.000
 AKH  O3   C2   C1   112.14  3.000
 AKH  H7A  C7   C8   119.25  3.000
 AKH  H7A  C7   C6   119.75  3.000
 AKH  C8   C7   C6   121.01  3.000
 AKH  H4   C8   C9   117.97  3.000
 AKH  H4   C8   C7   119.15  3.000
 AKH  C9   C8   C7   122.88  3.000
 AKH  C4   C9   C10  124.25  3.000
 AKH  C4   C9   C8   114.87  3.000
 AKH  C10  C9   C8   120.87  3.000
 AKH  O12  C10  O11  127.04  3.000
 AKH  O12  C10  C9   116.70  3.000
 AKH  O11  C10  C9   116.26  3.000
 AKH  O3   C4   C9   127.22  3.000
 AKH  O3   C4   C5   109.25  3.000
 AKH  C9   C4   C5   123.53  3.000
 AKH  C4   O3   C2   107.21  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
 AKH  CONST_01  C2   C1   C5  C6   180.00   0.0  0
 AKH  CONST_02  C9   C4   C5  C6     0.00   0.0  0
 AKH  CONST_03  O3   C4   C5  C6   180.00   0.0  0
 AKH  CONST_04  C9   C8   C7  C6     0.00   0.0  0
 AKH  CONST_05  C8   C7   C6  C5     0.00   0.0  0
 AKH  CONST_06  O3   C2   C1  C5     0.00   0.0  0
 AKH  CONST_07  C8   C9   C4  C5     0.00   0.0  0
 AKH  CONST_08  C2   O3   C4  C5     0.00   0.0  0
 AKH  CONST_09  C7   C6   C5  C1   180.00   0.0  0
 AKH  CONST_10  C9   C4   C5  C1   180.00   0.0  0
 AKH  CONST_11  O3   C4   C5  C1     0.00   0.0  0
 AKH  CONST_12  C4   O3   C2  C1     0.00   0.0  0
 AKH  CONST_13  C4   C5   C1  C2     0.00   0.0  0
 AKH  CONST_14  C9   C4   O3  C2   180.00   0.0  0
 AKH  CONST_15  C4   C5   C6  C7     0.00   0.0  0
 AKH  CONST_16  C4   C9   C8  C7     0.00   0.0  0
 AKH  CONST_17  O3   C4   C9  C8   180.00   0.0  0
 AKH  CONST_18  C10  C9   C4  C5   180.00   0.0  0
 AKH  CONST_19  C10  C9   C8  C7   180.00   0.0  0
 AKH  CONST_20  O3   C4   C9  C10    0.00   0.0  0
 AKH  CONST_21  H1   C1   C5  C6     0.00   0.0  0
 AKH  CONST_22  H4   C8   C7  C6   180.00   0.0  0
 AKH  CONST_23  H7A  C7   C6  C5   180.00   0.0  0
 AKH  CONST_24  H2   C2   C1  C5   180.00   0.0  0
 AKH  CONST_25  H6   C6   C5  C1     0.00   0.0  0
 AKH  Var_01    O11  C10  C9  C8    -2.64  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
 AKH  plan-1  C6   0.020
 AKH  plan-1  C5   0.020
 AKH  plan-1  C1   0.020
 AKH  plan-1  C2   0.020
 AKH  plan-1  C7   0.020
 AKH  plan-1  C8   0.020
 AKH  plan-1  C9   0.020
 AKH  plan-1  C10  0.020
 AKH  plan-1  C4   0.020
 AKH  plan-1  O3   0.020
 AKH  plan-1  H6   0.020
 AKH  plan-1  H7A  0.020
 AKH  plan-1  H1   0.020
 AKH  plan-1  H2   0.020
 AKH  plan-1  H4   0.020
 AKH  plan-2  C9   0.020
 AKH  plan-2  C10  0.020
 AKH  plan-2  O11  0.020
 AKH  plan-2  O12  0.020

