# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:09:51 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(O)c(Oc2ccccc2F)cc1F
#
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
 68O  68O  5-ethyl-4-fluoro-2-(2-fluorophenoxy)phenol  ligand  30  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_68O
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
 68O  FAD  F  F     0  -0.302  -1.6730   0.0354  -1.9445
 68O  CAO  C  CR6   0   0.505  -2.4666   0.2178  -0.8820
 68O  CAG  C  CR16  0  -0.412  -3.5781   1.0275  -0.9832
 68O  CAE  C  CR16  0  -0.243  -4.3893   1.1973   0.1319
 68O  CAF  C  CR16  0  -0.265  -4.0794   0.5625   1.3260
 68O  CAH  C  CR16  0  -0.306  -2.9508  -0.2419   1.4159
 68O  CAR  C  CR6   0   0.159  -2.1391  -0.4205   0.3077
 68O  OAL  O  O2    0  -0.494  -1.0660  -1.2605   0.3714
 68O  CAQ  C  CR6   0   0.310   0.1907  -0.7316   0.3356
 68O  CAJ  C  CR16  0  -0.491   0.4724   0.6080   0.5336
 68O  CAN  C  CR6   0   0.503   1.7911   1.0273   0.5004
 68O  FAC  F  F     0  -0.319   2.0338   2.3401   0.6857
 68O  CAP  C  CR6   0  -0.082   2.8521   0.1688   0.2927
 68O  CAK  C  CH2   0  -0.498   4.2749   0.6481   0.2223
 68O  CAA  C  CH3   0  -0.656   4.6559   1.1326  -1.1753
 68O  CAI  C  CR16  0  -0.415   2.5348  -1.1767   0.1032
 68O  CAM  C  CR6   0   0.290   1.2301  -1.6418   0.1171
 68O  OAB  O  OH1   0  -0.626   0.8934  -2.9352  -0.0614
 68O  HAG  H  HCR6  0   0.288  -3.8067   1.5133  -1.9229
 68O  HAE  H  HCR6  0   0.273  -5.2657   1.8267   0.0607
 68O  HAF  H  HCR6  0   0.270  -4.7118   0.6944   2.1932
 68O  HAH  H  HCR6  0   0.283  -2.6969  -0.7416   2.3422
 68O  HAJ  H  HCR6  0   0.296  -0.3120   1.3312   0.7192
 68O  HAL  H  HCH2  0   0.246   4.4441   1.4472   0.9458
 68O  HAK  H  HCH2  0   0.246   4.9363  -0.1701   0.5136
 68O  HAC  H  HCH3  0   0.227   4.5355   0.3372  -1.9113
 68O  HAB  H  HCH3  0   0.227   4.0361   1.9732  -1.4883
 68O  HAA  H  HCH3  0   0.233   5.6961   1.4586  -1.2001
 68O  HAI  H  HCR6  0   0.277   3.3421  -1.8834  -0.0579
 68O  HAM  H  HOH1  0   0.477   1.6850  -3.4655  -0.2053

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
 68O  CAE  CAG  aromatic  1.389  0.020  1.389
 68O  CAE  CAF  aromatic  1.387  0.020  1.387
 68O  CAG  CAO  aromatic  1.379  0.020  1.379
 68O  CAF  CAH  aromatic  1.389  0.020  1.389
 68O  CAO  FAD  single    1.339  0.020  1.339
 68O  CAO  CAR  aromatic  1.389  0.020  1.389
 68O  CAH  CAR  aromatic  1.385  0.020  1.385
 68O  CAR  OAL  single    1.364  0.020  1.364
 68O  OAL  CAQ  single    1.364  0.020  1.364
 68O  CAQ  CAJ  aromatic  1.383  0.020  1.383
 68O  CAQ  CAM  aromatic  1.399  0.020  1.399
 68O  CAJ  CAN  aromatic  1.384  0.020  1.384
 68O  OAB  CAM  single    1.348  0.020  1.348
 68O  CAM  CAI  aromatic  1.385  0.020  1.385
 68O  CAN  FAC  single    1.348  0.020  1.348
 68O  CAN  CAP  aromatic  1.381  0.020  1.381
 68O  CAI  CAP  aromatic  1.395  0.020  1.395
 68O  CAP  CAK  single    1.503  0.020  1.503
 68O  CAA  CAK  single    1.528  0.020  1.528
 68O  CAG  HAG  single    0.930  0.020  1.080
 68O  CAE  HAE  single    0.930  0.020  1.080
 68O  CAF  HAF  single    0.930  0.020  1.080
 68O  CAH  HAH  single    0.930  0.020  1.080
 68O  CAJ  HAJ  single    0.930  0.020  1.080
 68O  CAK  HAL  single    0.970  0.020  1.090
 68O  CAK  HAK  single    0.970  0.020  1.090
 68O  CAA  HAC  single    0.970  0.020  1.090
 68O  CAA  HAB  single    0.970  0.020  1.090
 68O  CAA  HAA  single    0.970  0.020  1.090
 68O  CAI  HAI  single    0.930  0.020  1.080
 68O  OAB  HAM  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
 68O  CAR  CAO  CAG  121.51  3.000
 68O  CAR  CAO  FAD  118.51  3.000
 68O  CAG  CAO  FAD  119.98  3.000
 68O  HAG  CAG  CAE  121.24  3.000
 68O  HAG  CAG  CAO  119.84  3.000
 68O  CAE  CAG  CAO  118.92  3.000
 68O  HAE  CAE  CAF  120.27  3.000
 68O  HAE  CAE  CAG  119.44  3.000
 68O  CAF  CAE  CAG  120.29  3.000
 68O  HAF  CAF  CAH  119.60  3.000
 68O  HAF  CAF  CAE  120.24  3.000
 68O  CAH  CAF  CAE  120.15  3.000
 68O  HAH  CAH  CAR  119.18  3.000
 68O  HAH  CAH  CAF  120.88  3.000
 68O  CAR  CAH  CAF  119.93  3.000
 68O  OAL  CAR  CAH  120.19  3.000
 68O  OAL  CAR  CAO  120.55  3.000
 68O  CAH  CAR  CAO  119.19  3.000
 68O  CAQ  OAL  CAR  119.00  3.000
 68O  CAM  CAQ  CAJ  120.08  3.000
 68O  CAM  CAQ  OAL  115.87  3.000
 68O  CAJ  CAQ  OAL  124.02  3.000
 68O  HAJ  CAJ  CAN  119.47  3.000
 68O  HAJ  CAJ  CAQ  121.58  3.000
 68O  CAN  CAJ  CAQ  118.95  3.000
 68O  CAP  CAN  FAC  119.21  3.000
 68O  CAP  CAN  CAJ  123.19  3.000
 68O  FAC  CAN  CAJ  117.60  3.000
 68O  CAI  CAP  CAK  121.09  3.000
 68O  CAK  CAP  CAN  122.44  3.000
 68O  CAI  CAP  CAN  116.44  3.000
 68O  HAK  CAK  HAL  106.14  3.000
 68O  HAK  CAK  CAA  109.31  3.000
 68O  HAL  CAK  CAA  109.61  3.000
 68O  HAK  CAK  CAP  108.79  3.000
 68O  HAL  CAK  CAP  110.44  3.000
 68O  CAA  CAK  CAP  112.34  3.000
 68O  HAA  CAA  HAB  107.77  3.000
 68O  HAA  CAA  HAC  107.95  3.000
 68O  HAB  CAA  HAC  107.81  3.000
 68O  HAA  CAA  CAK  110.71  3.000
 68O  HAB  CAA  CAK  111.43  3.000
 68O  HAC  CAA  CAK  111.02  3.000
 68O  HAI  CAI  CAM  118.93  3.000
 68O  HAI  CAI  CAP  118.62  3.000
 68O  CAM  CAI  CAP  122.45  3.000
 68O  OAB  CAM  CAI  123.78  3.000
 68O  CAI  CAM  CAQ  118.88  3.000
 68O  OAB  CAM  CAQ  117.34  3.000
 68O  HAM  OAB  CAM  110.03  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
 68O  CONST_01  CAF  CAE  CAG  CAO    0.00   0.0  0
 68O  CONST_02  CAF  CAH  CAR  CAO    0.00   0.0  0
 68O  CONST_03  CAH  CAF  CAE  CAG    0.00   0.0  0
 68O  CONST_04  CAH  CAR  CAO  CAG    0.00   0.0  0
 68O  CONST_05  CAR  CAO  CAG  CAE    0.00   0.0  0
 68O  CONST_06  CAR  CAH  CAF  CAE    0.00   0.0  0
 68O  CONST_07  CAP  CAN  CAJ  CAQ    0.00   0.0  0
 68O  CONST_08  CAP  CAI  CAM  CAQ    0.00   0.0  0
 68O  CONST_09  CAI  CAM  CAQ  CAJ    0.00   0.0  0
 68O  CONST_10  CAI  CAP  CAN  CAJ    0.00   0.0  0
 68O  CONST_11  CAM  CAQ  CAJ  CAN    0.00   0.0  0
 68O  CONST_12  CAM  CAI  CAP  CAN    0.00   0.0  0
 68O  CONST_13  CAE  CAG  CAO  FAD  180.00   0.0  0
 68O  CONST_14  CAH  CAR  CAO  FAD  180.00   0.0  0
 68O  CONST_15  OAL  CAR  CAO  CAG  180.00   0.0  0
 68O  CONST_16  OAL  CAR  CAH  CAF  180.00   0.0  0
 68O  CONST_17  CAN  CAJ  CAQ  OAL  180.00   0.0  0
 68O  CONST_18  CAI  CAM  CAQ  OAL  180.00   0.0  0
 68O  CONST_19  FAC  CAN  CAJ  CAQ  180.00   0.0  0
 68O  CONST_20  OAB  CAM  CAQ  CAJ  180.00   0.0  0
 68O  CONST_21  CAK  CAP  CAN  CAJ  180.00   0.0  0
 68O  CONST_22  CAI  CAP  CAN  FAC  180.00   0.0  0
 68O  CONST_23  OAB  CAM  CAI  CAP  180.00   0.0  0
 68O  CONST_24  CAM  CAI  CAP  CAK  180.00   0.0  0
 68O  CONST_25  HAE  CAE  CAG  CAO  180.00   0.0  0
 68O  CONST_26  HAH  CAH  CAR  CAO  180.00   0.0  0
 68O  CONST_27  HAF  CAF  CAE  CAG  180.00   0.0  0
 68O  CONST_28  HAG  CAG  CAE  CAF  180.00   0.0  0
 68O  CONST_29  HAI  CAI  CAM  CAQ  180.00   0.0  0
 68O  CONST_30  HAJ  CAJ  CAN  CAP  180.00   0.0  0
 68O  Var_01    CAJ  CAQ  OAL  CAR   14.88  30.0  2
 68O  Var_02    CAA  CAK  CAP  CAN  -84.73  30.0  2
 68O  Var_03    HAC  CAA  CAK  CAP  -59.21  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
 68O  plan-1  FAD  0.020
 68O  plan-1  CAO  0.020
 68O  plan-1  CAG  0.020
 68O  plan-1  CAE  0.020
 68O  plan-1  CAF  0.020
 68O  plan-1  CAH  0.020
 68O  plan-1  CAR  0.020
 68O  plan-1  OAL  0.020
 68O  plan-1  HAG  0.020
 68O  plan-1  HAE  0.020
 68O  plan-1  HAF  0.020
 68O  plan-1  HAH  0.020
 68O  plan-2  OAL  0.020
 68O  plan-2  CAQ  0.020
 68O  plan-2  CAJ  0.020
 68O  plan-2  CAN  0.020
 68O  plan-2  FAC  0.020
 68O  plan-2  CAP  0.020
 68O  plan-2  CAK  0.020
 68O  plan-2  CAI  0.020
 68O  plan-2  CAM  0.020
 68O  plan-2  OAB  0.020
 68O  plan-2  HAJ  0.020
 68O  plan-2  HAI  0.020

