# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 15:03:00 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-(3-hydroxyphenyl)carbonyloxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(OC(=O)c2cccc(O)c2)c1
#
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
 LFK  LFK  '3-(3-hydroxyphenyl)carbonyloxybenzoic acid'  ligand  28  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LFK
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
 LFK  O8   O  O      0  -0.418  -0.6298  -0.7384   1.4285
 LFK  C7   C  C      0   0.585  -0.9743  -0.3781   0.3344
 LFK  C2   C  CR16   0  -0.354   2.0975   0.3475  -0.1428
 LFK  C1   C  CR6    0  -0.101   3.4441   0.0280   0.0083
 LFK  C6   C  CR16   0  -0.290   3.8497  -1.2872  -0.2033
 LFK  C5   C  CR16   0  -0.246   2.9311  -2.2640  -0.5595
 LFK  C4   C  CR16   0  -0.316   1.5883  -1.9456  -0.7099
 LFK  O11  O  OH1    0  -0.629  -5.5259   0.2512   1.7050
 LFK  C3   C  CR6    0   0.384   1.1941  -0.6358  -0.4992
 LFK  O1'  O  O      0  -0.589   3.9927   2.2545   0.5683
 LFK  O2'  O  OC    -1  -0.590   5.6343   0.7469   0.5145
 LFK  O3   O  O2     0  -0.512  -0.1333  -0.2906  -0.7039
 LFK  C21  C  CR6    0  -0.076  -2.3575   0.0165  -0.0279
 LFK  C31  C  CR16   0  -0.349  -3.3193  -0.0361   0.9760
 LFK  C41  C  CR6    0   0.378  -4.6344   0.3195   0.6995
 LFK  C51  C  CR16   0  -0.367  -4.9801   0.7280  -0.5870
 LFK  C61  C  CR16   0  -0.230  -4.0142   0.7782  -1.5804
 LFK  C11  C  CR16   0  -0.294  -2.7004   0.4257  -1.3158
 LFK  H1   H  HCR6   0   0.260   1.7612   1.3646   0.0135
 LFK  H2   H  HCR6   0   0.249   4.8941  -1.5454  -0.0910
 LFK  H3   H  HCR6   0   0.259   3.2570  -3.2829  -0.7238
 LFK  H4   H  HCR6   0   0.271   0.8647  -2.7002  -0.9918
 LFK  H5   H  HOH1   0   0.477  -6.3996   0.5234   1.4022
 LFK  H7   H  HCR6   0   0.274  -3.0509  -0.3517   1.9760
 LFK  H8   H  HCR6   0   0.282  -6.0028   1.0053  -0.8150
 LFK  H9   H  HCR6   0   0.271  -4.2958   1.0966  -2.5750
 LFK  H10  H  HCR6   0   0.266  -1.9652   0.4712  -2.1054
 LFK  C1'  C  C      0   0.405   4.4487   1.1081   0.3996

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
 LFK  C5   C4   aromatic  1.388  0.020  1.388
 LFK  C5   C6   aromatic  1.387  0.020  1.387
 LFK  C4   C3   aromatic  1.384  0.020  1.384
 LFK  C6   C1   aromatic  1.393  0.020  1.393
 LFK  O3   C3   single    1.387  0.020  1.387
 LFK  O3   C7   single    1.339  0.020  1.339
 LFK  C3   C2   aromatic  1.382  0.020  1.382
 LFK  C11  C61  aromatic  1.386  0.020  1.386
 LFK  C11  C21  aromatic  1.394  0.020  1.394
 LFK  C61  C51  aromatic  1.386  0.020  1.386
 LFK  C1   C2   aromatic  1.392  0.020  1.392
 LFK  C1   C1'  single    1.526  0.020  1.526
 LFK  C7   C21  single    1.483  0.020  1.483
 LFK  C7   O8   double    1.202  0.020  1.202
 LFK  C21  C31  aromatic  1.391  0.020  1.391
 LFK  C51  C41  aromatic  1.393  0.020  1.393
 LFK  O1'  C1'  deloc     1.245  0.020  1.245
 LFK  C1'  O2'  deloc     1.245  0.020  1.245
 LFK  C31  C41  aromatic  1.390  0.020  1.390
 LFK  C41  O11  single    1.346  0.020  1.346
 LFK  C2   H1   single    0.930  0.020  1.080
 LFK  C6   H2   single    0.930  0.020  1.080
 LFK  C5   H3   single    0.930  0.020  1.080
 LFK  C4   H4   single    0.930  0.020  1.080
 LFK  O11  H5   single    0.850  0.020  0.980
 LFK  C31  H7   single    0.930  0.020  1.080
 LFK  C51  H8   single    0.930  0.020  1.080
 LFK  C61  H9   single    0.930  0.020  1.080
 LFK  C11  H10  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
 LFK  C21  C7   O3   112.27  3.000
 LFK  C21  C7   O8   124.70  3.000
 LFK  O3   C7   O8   123.04  3.000
 LFK  H1   C2   C3   120.17  3.000
 LFK  H1   C2   C1   120.03  3.000
 LFK  C3   C2   C1   119.80  3.000
 LFK  C1'  C1   C6   121.04  3.000
 LFK  C1'  C1   C2   120.14  3.000
 LFK  C6   C1   C2   118.82  3.000
 LFK  H2   C6   C5   119.86  3.000
 LFK  H2   C6   C1   119.40  3.000
 LFK  C5   C6   C1   120.74  3.000
 LFK  H3   C5   C4   119.39  3.000
 LFK  H3   C5   C6   120.16  3.000
 LFK  C4   C5   C6   120.45  3.000
 LFK  H4   C4   C3   120.59  3.000
 LFK  H4   C4   C5   120.98  3.000
 LFK  C3   C4   C5   118.43  3.000
 LFK  H5   O11  C41  110.57  3.000
 LFK  O3   C3   C4   119.06  3.000
 LFK  O3   C3   C2   119.12  3.000
 LFK  C4   C3   C2   121.77  3.000
 LFK  C3   O3   C7   118.07  3.000
 LFK  C11  C21  C31  120.51  3.000
 LFK  C31  C21  C7   117.28  3.000
 LFK  C11  C21  C7   122.21  3.000
 LFK  H7   C31  C41  119.53  3.000
 LFK  H7   C31  C21  120.42  3.000
 LFK  C41  C31  C21  120.05  3.000
 LFK  C51  C41  C31  119.56  3.000
 LFK  C31  C41  O11  117.72  3.000
 LFK  C51  C41  O11  122.72  3.000
 LFK  H8   C51  C61  119.83  3.000
 LFK  H8   C51  C41  120.22  3.000
 LFK  C61  C51  C41  119.95  3.000
 LFK  H9   C61  C11  119.82  3.000
 LFK  H9   C61  C51  119.22  3.000
 LFK  C11  C61  C51  120.96  3.000
 LFK  H10  C11  C61  119.68  3.000
 LFK  H10  C11  C21  121.36  3.000
 LFK  C61  C11  C21  118.96  3.000
 LFK  O2'  C1'  O1'  127.12  3.000
 LFK  O2'  C1'  C1   116.44  3.000
 LFK  O1'  C1'  C1   116.44  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
 LFK  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 LFK  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 LFK  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 LFK  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 LFK  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 LFK  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 LFK  CONST_07  C51  C61  C11  C21     0.00   0.0  0
 LFK  CONST_08  C51  C41  C31  C21     0.00   0.0  0
 LFK  CONST_09  C61  C11  C21  C31     0.00   0.0  0
 LFK  CONST_10  C61  C51  C41  C31     0.00   0.0  0
 LFK  CONST_11  C11  C61  C51  C41     0.00   0.0  0
 LFK  CONST_12  C11  C21  C31  C41     0.00   0.0  0
 LFK  CONST_13  C61  C11  C21  C7    180.00   0.0  0
 LFK  CONST_14  C41  C31  C21  C7    180.00   0.0  0
 LFK  CONST_15  O3   C3   C2   C1    180.00   0.0  0
 LFK  CONST_16  O3   C3   C4   C5    180.00   0.0  0
 LFK  CONST_17  C1'  C1   C6   C5    180.00   0.0  0
 LFK  CONST_18  C61  C51  C41  O11   180.00   0.0  0
 LFK  CONST_19  C21  C31  C41  O11   180.00   0.0  0
 LFK  CONST_20  C1'  C1   C2   C3    180.00   0.0  0
 LFK  CONST_21  H4   C4   C3   C2    180.00   0.0  0
 LFK  CONST_22  H2   C6   C1   C2    180.00   0.0  0
 LFK  CONST_23  H3   C5   C6   C1    180.00   0.0  0
 LFK  CONST_24  H1   C2   C1   C6    180.00   0.0  0
 LFK  CONST_25  H9   C61  C11  C21   180.00   0.0  0
 LFK  CONST_26  H10  C11  C21  C31   180.00   0.0  0
 LFK  CONST_27  H8   C51  C41  C31   180.00   0.0  0
 LFK  CONST_28  H7   C31  C41  C51   180.00   0.0  0
 LFK  Var_01    C11  C21  C7   O8   -179.94  30.0  2
 LFK  Var_02    C4   C3   O3   C7     90.48  30.0  2
 LFK  Var_03    O1'  C1'  C1   C2      0.03  30.0  2
 LFK  Var_04    C21  C7   O3   C3   -179.84  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
 LFK  plan-1  C2   0.020
 LFK  plan-1  C1   0.020
 LFK  plan-1  C6   0.020
 LFK  plan-1  C5   0.020
 LFK  plan-1  C4   0.020
 LFK  plan-1  C3   0.020
 LFK  plan-1  O3   0.020
 LFK  plan-1  H1   0.020
 LFK  plan-1  H2   0.020
 LFK  plan-1  H3   0.020
 LFK  plan-1  H4   0.020
 LFK  plan-1  C1'  0.020
 LFK  plan-2  C7   0.020
 LFK  plan-2  O11  0.020
 LFK  plan-2  C21  0.020
 LFK  plan-2  C31  0.020
 LFK  plan-2  C41  0.020
 LFK  plan-2  C51  0.020
 LFK  plan-2  C61  0.020
 LFK  plan-2  C11  0.020
 LFK  plan-2  H7   0.020
 LFK  plan-2  H8   0.020
 LFK  plan-2  H9   0.020
 LFK  plan-2  H10  0.020
 LFK  plan-3  C1   0.020
 LFK  plan-3  O1'  0.020
 LFK  plan-3  O2'  0.020
 LFK  plan-3  C1'  0.020
 LFK  plan-4  O8   0.020
 LFK  plan-4  C7   0.020
 LFK  plan-4  O3   0.020
 LFK  plan-4  C21  0.020

