# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:16:07 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-fluorobenzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(F)cc1C(O)=O
#
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
 K8J  K8J  '4-fluorobenzene-1,2-dicarboxylic acid'  ligand  16  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K8J
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
 K8J  C10  C  CR6    0  -0.031  -0.0942  -0.5456  -0.0342
 K8J  C02  C  C      0   0.375   1.7903   1.1608   0.2133
 K8J  C04  C  CR6    0  -0.115   0.3267   0.7865   0.0485
 K8J  C05  C  CR16   0  -0.274  -0.6312   1.7976   0.0559
 K8J  C06  C  CR16   0  -0.423  -1.9909   1.5226   0.0074
 K8J  C07  C  CR6    0   0.519  -2.3742   0.1988  -0.0579
 K8J  C09  C  CR16   0  -0.452  -1.4574  -0.8326  -0.0751
 K8J  C11  C  C      0   0.367   0.8614  -1.7203  -0.1722
 K8J  F08  F  F      0  -0.324  -3.6875  -0.0996  -0.1064
 K8J  O01  O  O      0  -0.593   2.5078   0.3383   0.8111
 K8J  O03  O  OC    -1  -0.605   2.1374   2.2761  -0.2260
 K8J  O12  O  OC    -1  -0.613   0.8109  -2.5846   0.7222
 K8J  O13  O  O      0  -0.608   1.5356  -1.7443  -1.2163
 K8J  H1   H  HCR6   0   0.249  -0.3068   2.8285   0.1136
 K8J  H2   H  HCR6   0   0.266  -2.7281   2.3146   0.0247
 K8J  H3   H  HCR6   0   0.263  -1.8059  -1.8571  -0.1325

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
 K8J  O13  C11  deloc     1.243  0.020  1.243
 K8J  O01  C02  deloc     1.244  0.020  1.244
 K8J  C11  C10  single    1.521  0.020  1.521
 K8J  C11  O12  deloc     1.245  0.020  1.245
 K8J  C10  C09  aromatic  1.394  0.020  1.394
 K8J  C10  C04  aromatic  1.399  0.020  1.399
 K8J  C02  C04  single    1.520  0.020  1.520
 K8J  C02  O03  deloc     1.248  0.020  1.248
 K8J  C09  C07  aromatic  1.380  0.020  1.380
 K8J  C04  C05  aromatic  1.393  0.020  1.393
 K8J  C07  F08  single    1.348  0.020  1.348
 K8J  C07  C06  aromatic  1.380  0.020  1.380
 K8J  C05  C06  aromatic  1.388  0.020  1.388
 K8J  C05  H1   single    0.930  0.020  1.080
 K8J  C06  H2   single    0.930  0.020  1.080
 K8J  C09  H3   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
 K8J  C11  C10  C09  116.93  3.000
 K8J  C09  C10  C04  119.47  3.000
 K8J  C11  C10  C04  123.48  3.000
 K8J  O03  C02  O01  126.83  3.000
 K8J  O03  C02  C04  116.73  3.000
 K8J  O01  C02  C04  116.40  3.000
 K8J  C05  C04  C02  118.88  3.000
 K8J  C05  C04  C10  118.98  3.000
 K8J  C02  C04  C10  122.04  3.000
 K8J  H1   C05  C06  118.96  3.000
 K8J  H1   C05  C04  119.06  3.000
 K8J  C06  C05  C04  121.98  3.000
 K8J  H2   C06  C07  120.91  3.000
 K8J  H2   C06  C05  121.45  3.000
 K8J  C07  C06  C05  117.64  3.000
 K8J  F08  C07  C09  118.78  3.000
 K8J  F08  C07  C06  119.00  3.000
 K8J  C09  C07  C06  122.22  3.000
 K8J  H3   C09  C07  119.58  3.000
 K8J  H3   C09  C10  120.72  3.000
 K8J  C07  C09  C10  119.70  3.000
 K8J  O13  C11  O12  127.74  3.000
 K8J  O12  C11  C10  116.47  3.000
 K8J  O13  C11  C10  115.60  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
 K8J  CONST_01  C06  C07  C09  C10    0.00   0.0  0
 K8J  CONST_02  C06  C05  C04  C10    0.00   0.0  0
 K8J  CONST_03  C07  C09  C10  C04    0.00   0.0  0
 K8J  CONST_04  C07  C06  C05  C04    0.00   0.0  0
 K8J  CONST_05  C09  C10  C04  C05    0.00   0.0  0
 K8J  CONST_06  C09  C07  C06  C05    0.00   0.0  0
 K8J  CONST_07  F08  C07  C09  C10  180.00   0.0  0
 K8J  CONST_08  C09  C10  C04  C02  180.00   0.0  0
 K8J  CONST_09  C06  C05  C04  C02  180.00   0.0  0
 K8J  CONST_10  C11  C10  C04  C05  180.00   0.0  0
 K8J  CONST_11  F08  C07  C06  C05  180.00   0.0  0
 K8J  CONST_12  C11  C10  C09  C07  180.00   0.0  0
 K8J  CONST_13  H1   C05  C04  C10  180.00   0.0  0
 K8J  CONST_14  H3   C09  C10  C04  180.00   0.0  0
 K8J  CONST_15  H2   C06  C05  C04  180.00   0.0  0
 K8J  Var_01    O01  C02  C04  C10  -29.14  30.0  2
 K8J  Var_02    O13  C11  C10  C04  -63.69  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
 K8J  plan-1  C10  0.020
 K8J  plan-1  C02  0.020
 K8J  plan-1  C04  0.020
 K8J  plan-1  C05  0.020
 K8J  plan-1  C06  0.020
 K8J  plan-1  C07  0.020
 K8J  plan-1  C09  0.020
 K8J  plan-1  C11  0.020
 K8J  plan-1  F08  0.020
 K8J  plan-1  H1   0.020
 K8J  plan-1  H2   0.020
 K8J  plan-1  H3   0.020
 K8J  plan-2  C02  0.020
 K8J  plan-2  C04  0.020
 K8J  plan-2  O01  0.020
 K8J  plan-2  O03  0.020
 K8J  plan-3  C10  0.020
 K8J  plan-3  C11  0.020
 K8J  plan-3  O12  0.020
 K8J  plan-3  O13  0.020

