# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 21:41:58 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2
#
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
 4KN  4KN  2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone  ligand  31  20  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4KN
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
 4KN  CAO  C  CR16  0  -0.312   3.9755   1.2723  -0.0146
 4KN  CAQ  C  CR16  0  -0.375   5.2885   0.8429  -0.0297
 4KN  CAS  C  CR6   0   0.516   5.5543  -0.5151  -0.0212
 4KN  FAT  F  F     0  -0.313   6.8294  -0.9333  -0.0293
 4KN  CAR  C  CR16  0  -0.375   4.5380  -1.4426  -0.0033
 4KN  CAP  C  CR16  0  -0.337   3.2161  -1.0092   0.0103
 4KN  CAN  C  CR6   0   0.389   2.9278   0.3512   0.0073
 4KN  OAM  O  O2    0  -0.444   1.6839   0.8764   0.0258
 4KN  CAL  C  CH2   0  -0.269   0.5943   0.0129   0.0588
 4KN  CAJ  C  C     0   0.388  -0.6744   0.8479   0.1003
 4KN  OAK  O  O     0  -0.399  -0.5949   2.0640   0.1116
 4KN  CAC  C  CR6   0  -0.168  -1.9548   0.1465   0.1269
 4KN  CAB  C  CR16  0  -0.289  -2.0388  -1.2520   0.1093
 4KN  CAA  C  CR16  0  -0.360  -3.2535  -1.8911   0.1329
 4KN  CAF  C  CR6   0   0.286  -4.4265  -1.1340   0.1753
 4KN  OAI  O  OH1   0  -0.623  -5.6612  -1.6810   0.1989
 4KN  CAE  C  CR6   0   0.224  -4.3846   0.2521   0.1958
 4KN  OAH  O  OH1   0  -0.591  -5.4927   1.0144   0.2390
 4KN  CAD  C  CR6   0   0.317  -3.1459   0.9040   0.1711
 4KN  OAG  O  OH1   0  -0.583  -3.1695   2.2265   0.1914
 4KN  H1   H  HCR6  0   0.266   3.7532   2.3313  -0.0176
 4KN  H2   H  HCR6  0   0.264   6.0974   1.5603  -0.0436
 4KN  H3   H  HCR6  0   0.251   4.7638  -2.5005  -0.0001
 4KN  H4   H  HCR6  0   0.244   2.4353  -1.7565   0.0243
 4KN  H5   H  HCH2  0   0.233   0.5623  -0.6386  -0.8255
 4KN  H6   H  HCH2  0   0.234   0.6158  -0.6391   0.9433
 4KN  H7   H  HCR6  0   0.222  -1.1448  -1.8589   0.0759
 4KN  H8   H  HCR6  0   0.229  -3.3016  -2.9730   0.1178
 4KN  H9   H  HOH1  0   0.452  -5.6132  -2.6401   0.1886
 4KN  H10  H  HOH1  0   0.450  -6.2753   0.4554   0.2559
 4KN  H11  H  HOH1  0   0.474  -2.2421   2.5438   0.1684

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
 4KN  OAG  CAD  single    1.323  0.020  1.323
 4KN  OAK  CAJ  double    1.219  0.020  1.219
 4KN  OAH  CAE  single    1.346  0.020  1.346
 4KN  CAQ  CAO  aromatic  1.382  0.020  1.382
 4KN  CAQ  CAS  aromatic  1.384  0.020  1.384
 4KN  CAO  CAN  aromatic  1.395  0.020  1.395
 4KN  FAT  CAS  single    1.342  0.020  1.342
 4KN  CAD  CAE  aromatic  1.400  0.020  1.400
 4KN  CAD  CAC  aromatic  1.412  0.020  1.412
 4KN  CAS  CAR  aromatic  1.376  0.020  1.376
 4KN  CAE  CAF  aromatic  1.387  0.020  1.387
 4KN  CAJ  CAC  single    1.460  0.020  1.460
 4KN  CAJ  CAL  single    1.519  0.020  1.519
 4KN  CAN  OAM  single    1.350  0.020  1.350
 4KN  CAN  CAP  aromatic  1.391  0.020  1.391
 4KN  OAM  CAL  single    1.391  0.020  1.391
 4KN  CAR  CAP  aromatic  1.391  0.020  1.391
 4KN  CAC  CAB  aromatic  1.401  0.020  1.401
 4KN  CAF  OAI  single    1.351  0.020  1.351
 4KN  CAF  CAA  aromatic  1.397  0.020  1.397
 4KN  CAB  CAA  aromatic  1.373  0.020  1.373
 4KN  CAO  H1   single    0.930  0.020  1.080
 4KN  CAQ  H2   single    0.930  0.020  1.080
 4KN  CAR  H3   single    0.930  0.020  1.080
 4KN  CAP  H4   single    0.930  0.020  1.080
 4KN  CAL  H5   single    0.970  0.020  1.090
 4KN  CAL  H6   single    0.970  0.020  1.090
 4KN  CAB  H7   single    0.930  0.020  1.080
 4KN  CAA  H8   single    0.930  0.020  1.080
 4KN  OAI  H9   single    0.850  0.020  0.980
 4KN  OAH  H10  single    0.850  0.020  0.980
 4KN  OAG  H11  single    0.850  0.020  0.980

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
 4KN  H1   CAO  CAN  119.47  3.000
 4KN  H1   CAO  CAQ  119.96  3.000
 4KN  CAN  CAO  CAQ  120.57  3.000
 4KN  H2   CAQ  CAS  120.50  3.000
 4KN  H2   CAQ  CAO  120.32  3.000
 4KN  CAS  CAQ  CAO  119.18  3.000
 4KN  CAR  CAS  FAT  119.46  3.000
 4KN  CAR  CAS  CAQ  121.31  3.000
 4KN  FAT  CAS  CAQ  119.23  3.000
 4KN  H3   CAR  CAP  120.20  3.000
 4KN  H3   CAR  CAS  120.33  3.000
 4KN  CAP  CAR  CAS  119.47  3.000
 4KN  H4   CAP  CAN  121.78  3.000
 4KN  H4   CAP  CAR  118.11  3.000
 4KN  CAN  CAP  CAR  120.11  3.000
 4KN  OAM  CAN  CAP  124.85  3.000
 4KN  CAP  CAN  CAO  119.35  3.000
 4KN  OAM  CAN  CAO  115.80  3.000
 4KN  CAL  OAM  CAN  118.72  3.000
 4KN  H6   CAL  H5   107.25  3.000
 4KN  H6   CAL  CAJ  108.69  3.000
 4KN  H5   CAL  CAJ  108.87  3.000
 4KN  H6   CAL  OAM  111.85  3.000
 4KN  H5   CAL  OAM  111.83  3.000
 4KN  CAJ  CAL  OAM  108.28  3.000
 4KN  CAC  CAJ  OAK  122.43  3.000
 4KN  CAC  CAJ  CAL  117.95  3.000
 4KN  OAK  CAJ  CAL  119.62  3.000
 4KN  CAD  CAC  CAB  119.02  3.000
 4KN  CAB  CAC  CAJ  122.13  3.000
 4KN  CAD  CAC  CAJ  118.85  3.000
 4KN  H7   CAB  CAA  118.10  3.000
 4KN  H7   CAB  CAC  120.74  3.000
 4KN  CAA  CAB  CAC  121.17  3.000
 4KN  H8   CAA  CAF  120.30  3.000
 4KN  H8   CAA  CAB  120.27  3.000
 4KN  CAF  CAA  CAB  119.43  3.000
 4KN  CAE  CAF  OAI  115.60  3.000
 4KN  OAI  CAF  CAA  123.28  3.000
 4KN  CAE  CAF  CAA  121.12  3.000
 4KN  H9   OAI  CAF  111.01  3.000
 4KN  CAD  CAE  OAH  117.74  3.000
 4KN  CAD  CAE  CAF  119.46  3.000
 4KN  OAH  CAE  CAF  122.81  3.000
 4KN  H10  OAH  CAE  109.96  3.000
 4KN  OAG  CAD  CAE  116.71  3.000
 4KN  CAE  CAD  CAC  119.81  3.000
 4KN  OAG  CAD  CAC  123.49  3.000
 4KN  H11  OAG  CAD  107.83  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
 4KN  CONST_01  CAR  CAS  CAQ  CAO    0.00   0.0  0
 4KN  CONST_02  CAR  CAP  CAN  CAO    0.00   0.0  0
 4KN  CONST_03  CAP  CAN  CAO  CAQ    0.00   0.0  0
 4KN  CONST_04  CAP  CAR  CAS  CAQ    0.00   0.0  0
 4KN  CONST_05  CAN  CAO  CAQ  CAS    0.00   0.0  0
 4KN  CONST_06  CAN  CAP  CAR  CAS    0.00   0.0  0
 4KN  CONST_07  CAF  CAE  CAD  CAC    0.00   0.0  0
 4KN  CONST_08  CAF  CAA  CAB  CAC    0.00   0.0  0
 4KN  CONST_09  CAE  CAD  CAC  CAB    0.00   0.0  0
 4KN  CONST_10  CAE  CAF  CAA  CAB    0.00   0.0  0
 4KN  CONST_11  CAD  CAE  CAF  CAA    0.00   0.0  0
 4KN  CONST_12  CAD  CAC  CAB  CAA    0.00   0.0  0
 4KN  CONST_13  FAT  CAS  CAQ  CAO  180.00   0.0  0
 4KN  CONST_14  OAM  CAN  CAO  CAQ  180.00   0.0  0
 4KN  CONST_15  CAP  CAR  CAS  FAT  180.00   0.0  0
 4KN  CONST_16  OAM  CAN  CAP  CAR  180.00   0.0  0
 4KN  CONST_17  CAE  CAD  CAC  CAJ  180.00   0.0  0
 4KN  CONST_18  CAA  CAB  CAC  CAJ  180.00   0.0  0
 4KN  CONST_19  OAH  CAE  CAD  CAC  180.00   0.0  0
 4KN  CONST_20  OAG  CAD  CAC  CAB  180.00   0.0  0
 4KN  CONST_21  OAI  CAF  CAA  CAB  180.00   0.0  0
 4KN  CONST_22  OAH  CAE  CAF  CAA  180.00   0.0  0
 4KN  CONST_23  OAG  CAD  CAE  CAF  180.00   0.0  0
 4KN  CONST_24  CAD  CAE  CAF  OAI  180.00   0.0  0
 4KN  CONST_25  H4   CAP  CAN  CAO  180.00   0.0  0
 4KN  CONST_26  H3   CAR  CAS  CAQ  180.00   0.0  0
 4KN  CONST_27  H1   CAO  CAQ  CAS  180.00   0.0  0
 4KN  CONST_28  H2   CAQ  CAS  CAR  180.00   0.0  0
 4KN  CONST_29  H8   CAA  CAB  CAC  180.00   0.0  0
 4KN  CONST_30  H7   CAB  CAA  CAF  180.00   0.0  0
 4KN  Var_01    CAD  CAC  CAJ  CAL  179.75  30.0  2
 4KN  Var_02    CAJ  CAL  OAM  CAN  178.95  30.0  3
 4KN  Var_03    CAC  CAJ  CAL  OAM  179.44  30.0  1

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
 4KN  plan-1  CAO  0.020
 4KN  plan-1  CAQ  0.020
 4KN  plan-1  CAS  0.020
 4KN  plan-1  FAT  0.020
 4KN  plan-1  CAR  0.020
 4KN  plan-1  CAP  0.020
 4KN  plan-1  CAN  0.020
 4KN  plan-1  OAM  0.020
 4KN  plan-1  H1   0.020
 4KN  plan-1  H2   0.020
 4KN  plan-1  H3   0.020
 4KN  plan-1  H4   0.020
 4KN  plan-2  CAJ  0.020
 4KN  plan-2  CAC  0.020
 4KN  plan-2  CAB  0.020
 4KN  plan-2  CAA  0.020
 4KN  plan-2  CAF  0.020
 4KN  plan-2  OAI  0.020
 4KN  plan-2  CAE  0.020
 4KN  plan-2  OAH  0.020
 4KN  plan-2  CAD  0.020
 4KN  plan-2  OAG  0.020
 4KN  plan-2  H7   0.020
 4KN  plan-2  H8   0.020
 4KN  plan-3  CAL  0.020
 4KN  plan-3  CAJ  0.020
 4KN  plan-3  OAK  0.020
 4KN  plan-3  CAC  0.020

