# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 03:03:22 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)cc(/C=C/c2ccc(O)cc2)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
 3RL  3RL  4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol  ligand  35  19  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3RL
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
 3RL  CAA  C  CH3   0  -0.439   5.4248  -2.1834  -0.2032
 3RL  OAM  O  O2    0  -0.475   4.0157  -2.2869  -0.1537
 3RL  CAR  C  CR6   0   0.439   3.2811  -1.1621  -0.0674
 3RL  CAJ  C  CR16  0  -0.453   1.9005  -1.3369  -0.0238
 3RL  CAL  C  CR16  0  -0.551   3.8354   0.1153  -0.0223
 3RL  CAS  C  CR6   0   0.456   2.9814   1.2171   0.0656
 3RL  OAN  O  O2    0  -0.475   3.4223   2.4880   0.1240
 3RL  CAB  C  CH3   0  -0.439   4.8141   2.7341   0.1315
 3RL  CAK  C  CR16  0  -0.478   1.6030   1.0492   0.1042
 3RL  CAQ  C  CR6   0   0.205   1.0534  -0.2328   0.0552
 3RL  CAE  C  C1    0  -0.322  -0.3897  -0.4736   0.0924
 3RL  CAD  C  C1    0  -0.297  -1.3447   0.4556  -0.0485
 3RL  CAP  C  CR6   0   0.144  -2.7868   0.2367  -0.0013
 3RL  CAH  C  CR16  0  -0.300  -3.6458   1.3065  -0.2721
 3RL  CAF  C  CR16  0  -0.327  -5.0218   1.1665  -0.2410
 3RL  CAO  C  CR6   0   0.346  -5.5848  -0.0684   0.0707
 3RL  OAC  O  OH1   0  -0.627  -6.9266  -0.1649   0.0980
 3RL  CAG  C  CR16  0  -0.359  -4.7467  -1.1501   0.3444
 3RL  CAI  C  CR16  0  -0.319  -3.3738  -0.9943   0.3088
 3RL  HAC  H  HCH3  0   0.229   5.7638  -1.6236  -1.0789
 3RL  HAB  H  HCH3  0   0.229   5.8328  -1.7136   0.6956
 3RL  HAA  H  HCH3  0   0.261   5.8056  -3.1995  -0.2702
 3RL  HAM  H  HCR6  0   0.253   1.4910  -2.3395  -0.0584
 3RL  HAO  H  HCR6  0   0.301   4.9065   0.2498  -0.0515
 3RL  HAD  H  HCH3  0   0.262   4.9353   3.8126   0.1957
 3RL  HAE  H  HCH3  0   0.229   5.3073   2.2751   0.9924
 3RL  HAF  H  HCH3  0   0.229   5.2989   2.3817  -0.7828
 3RL  HAN  H  HCR6  0   0.252   0.9728   1.9255   0.1874
 3RL  HAH  H  H     0   0.248  -0.6730  -1.5116   0.2367
 3RL  HAG  H  H     0   0.249  -1.0529   1.4860  -0.2287
 3RL  HAK  H  HCR6  0   0.256  -3.2262   2.2754  -0.5163
 3RL  HAI  H  HCR6  0   0.265  -5.6623   2.0128  -0.4559
 3RL  HAP  H  HOH1  0   0.476  -7.1962  -1.0564   0.3463
 3RL  HAJ  H  HCR6  0   0.274  -5.1690  -2.1172   0.5926
 3RL  HAL  H  HCR6  0   0.257  -2.7561  -1.8545   0.5346

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
 3RL  OAC  CAO  single    1.346  0.020  1.346
 3RL  CAO  CAG  aromatic  1.395  0.020  1.395
 3RL  CAO  CAF  aromatic  1.392  0.020  1.392
 3RL  CAG  CAI  aromatic  1.382  0.020  1.382
 3RL  CAF  CAH  aromatic  1.383  0.020  1.383
 3RL  CAI  CAP  aromatic  1.399  0.020  1.399
 3RL  CAH  CAP  aromatic  1.399  0.020  1.399
 3RL  CAP  CAD  single    1.459  0.020  1.459
 3RL  CAD  CAE  double    1.340  0.020  1.340
 3RL  CAE  CAQ  single    1.464  0.020  1.464
 3RL  CAQ  CAJ  aromatic  1.394  0.020  1.394
 3RL  CAQ  CAK  aromatic  1.396  0.020  1.396
 3RL  CAJ  CAR  aromatic  1.392  0.020  1.392
 3RL  CAK  CAS  aromatic  1.389  0.020  1.389
 3RL  CAR  OAM  single    1.346  0.020  1.346
 3RL  CAR  CAL  aromatic  1.393  0.020  1.393
 3RL  OAM  CAA  single    1.414  0.020  1.414
 3RL  CAS  CAL  aromatic  1.397  0.020  1.397
 3RL  CAS  OAN  single    1.347  0.020  1.347
 3RL  OAN  CAB  single    1.413  0.020  1.413
 3RL  CAA  HAC  single    0.970  0.020  1.090
 3RL  CAA  HAB  single    0.970  0.020  1.090
 3RL  CAA  HAA  single    0.970  0.020  1.090
 3RL  CAJ  HAM  single    0.930  0.020  1.080
 3RL  CAL  HAO  single    0.930  0.020  1.080
 3RL  CAB  HAD  single    0.970  0.020  1.090
 3RL  CAB  HAE  single    0.970  0.020  1.090
 3RL  CAB  HAF  single    0.970  0.020  1.090
 3RL  CAK  HAN  single    0.930  0.020  1.080
 3RL  CAE  HAH  single    0.930  0.020  1.080
 3RL  CAD  HAG  single    0.930  0.020  1.080
 3RL  CAH  HAK  single    0.930  0.020  1.080
 3RL  CAF  HAI  single    0.930  0.020  1.080
 3RL  OAC  HAP  single    0.850  0.020  0.980
 3RL  CAG  HAJ  single    0.930  0.020  1.080
 3RL  CAI  HAL  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
 3RL  HAA  CAA  HAB  108.76  3.000
 3RL  HAA  CAA  HAC  108.70  3.000
 3RL  HAB  CAA  HAC  108.83  3.000
 3RL  HAA  CAA  OAM  106.43  3.000
 3RL  HAB  CAA  OAM  112.00  3.000
 3RL  HAC  CAA  OAM  112.00  3.000
 3RL  CAR  OAM  CAA  119.01  3.000
 3RL  CAL  CAR  CAJ  120.57  3.000
 3RL  CAL  CAR  OAM  123.44  3.000
 3RL  CAJ  CAR  OAM  115.99  3.000
 3RL  HAM  CAJ  CAQ  120.33  3.000
 3RL  HAM  CAJ  CAR  119.34  3.000
 3RL  CAQ  CAJ  CAR  120.33  3.000
 3RL  HAO  CAL  CAS  120.65  3.000
 3RL  HAO  CAL  CAR  120.53  3.000
 3RL  CAS  CAL  CAR  118.82  3.000
 3RL  CAK  CAS  OAN  115.97  3.000
 3RL  OAN  CAS  CAL  123.17  3.000
 3RL  CAK  CAS  CAL  120.87  3.000
 3RL  CAB  OAN  CAS  119.14  3.000
 3RL  HAF  CAB  HAE  108.86  3.000
 3RL  HAF  CAB  HAD  108.65  3.000
 3RL  HAE  CAB  HAD  108.64  3.000
 3RL  HAF  CAB  OAN  112.09  3.000
 3RL  HAE  CAB  OAN  112.04  3.000
 3RL  HAD  CAB  OAN  106.43  3.000
 3RL  HAN  CAK  CAQ  121.13  3.000
 3RL  HAN  CAK  CAS  118.81  3.000
 3RL  CAQ  CAK  CAS  120.05  3.000
 3RL  CAE  CAQ  CAK  122.59  3.000
 3RL  CAK  CAQ  CAJ  119.35  3.000
 3RL  CAE  CAQ  CAJ  118.06  3.000
 3RL  HAH  CAE  CAD  119.41  3.000
 3RL  HAH  CAE  CAQ  114.71  3.000
 3RL  CAD  CAE  CAQ  125.87  3.000
 3RL  HAG  CAD  CAP  114.41  3.000
 3RL  HAG  CAD  CAE  118.94  3.000
 3RL  CAP  CAD  CAE  126.65  3.000
 3RL  CAI  CAP  CAH  117.29  3.000
 3RL  CAH  CAP  CAD  119.08  3.000
 3RL  CAI  CAP  CAD  123.64  3.000
 3RL  HAK  CAH  CAF  118.73  3.000
 3RL  HAK  CAH  CAP  119.32  3.000
 3RL  CAF  CAH  CAP  121.95  3.000
 3RL  HAI  CAF  CAO  119.89  3.000
 3RL  HAI  CAF  CAH  120.32  3.000
 3RL  CAO  CAF  CAH  119.79  3.000
 3RL  CAG  CAO  OAC  122.63  3.000
 3RL  CAG  CAO  CAF  119.24  3.000
 3RL  OAC  CAO  CAF  118.12  3.000
 3RL  HAP  OAC  CAO  110.52  3.000
 3RL  HAJ  CAG  CAI  119.56  3.000
 3RL  HAJ  CAG  CAO  120.17  3.000
 3RL  CAI  CAG  CAO  120.27  3.000
 3RL  HAL  CAI  CAG  118.14  3.000
 3RL  HAL  CAI  CAP  120.40  3.000
 3RL  CAG  CAI  CAP  121.45  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
 3RL  CONST_01  CAK  CAQ  CAJ  CAR     0.00   0.0  0
 3RL  CONST_02  CAK  CAS  CAL  CAR     0.00   0.0  0
 3RL  CONST_03  CAS  CAK  CAQ  CAJ     0.00   0.0  0
 3RL  CONST_04  CAS  CAL  CAR  CAJ     0.00   0.0  0
 3RL  CONST_05  CAQ  CAJ  CAR  CAL     0.00   0.0  0
 3RL  CONST_06  CAQ  CAK  CAS  CAL     0.00   0.0  0
 3RL  CONST_07  CAO  CAG  CAI  CAP     0.00   0.0  0
 3RL  CONST_08  CAO  CAF  CAH  CAP     0.00   0.0  0
 3RL  CONST_09  CAG  CAO  CAF  CAH     0.00   0.0  0
 3RL  CONST_10  CAG  CAI  CAP  CAH     0.00   0.0  0
 3RL  CONST_11  CAI  CAG  CAO  CAF     0.00   0.0  0
 3RL  CONST_12  CAI  CAP  CAH  CAF     0.00   0.0  0
 3RL  CONST_13  CAQ  CAJ  CAR  OAM   180.00   0.0  0
 3RL  CONST_14  CAS  CAL  CAR  OAM   180.00   0.0  0
 3RL  CONST_15  CAE  CAQ  CAJ  CAR   180.00   0.0  0
 3RL  CONST_16  OAN  CAS  CAL  CAR   180.00   0.0  0
 3RL  CONST_17  CAE  CAQ  CAK  CAS   180.00   0.0  0
 3RL  CONST_18  CAQ  CAK  CAS  OAN   180.00   0.0  0
 3RL  CONST_19  CAG  CAI  CAP  CAD   180.00   0.0  0
 3RL  CONST_20  CAF  CAH  CAP  CAD   180.00   0.0  0
 3RL  CONST_21  OAC  CAO  CAF  CAH   180.00   0.0  0
 3RL  CONST_22  CAI  CAG  CAO  OAC   180.00   0.0  0
 3RL  CONST_23  HAN  CAK  CAQ  CAJ   180.00   0.0  0
 3RL  CONST_24  HAO  CAL  CAR  CAJ   180.00   0.0  0
 3RL  CONST_25  HAM  CAJ  CAR  CAL   180.00   0.0  0
 3RL  CONST_26  HAJ  CAG  CAI  CAP   180.00   0.0  0
 3RL  CONST_27  HAI  CAF  CAH  CAP   180.00   0.0  0
 3RL  CONST_28  HAL  CAI  CAP  CAH   180.00   0.0  0
 3RL  CONST_29  HAK  CAH  CAF  CAO   180.00   0.0  0
 3RL  Var_01    CAP  CAD  CAE  CAQ  -179.36   0.0  2
 3RL  Var_02    CAJ  CAR  OAM  CAA   179.95  30.0  2
 3RL  Var_03    CAD  CAE  CAQ  CAJ  -168.57  30.0  2
 3RL  Var_04    CAK  CAS  OAN  CAB   178.05  30.0  2
 3RL  Var_05    CAI  CAP  CAD  CAE     5.25  30.0  2
 3RL  Var_06    HAC  CAA  OAM  CAR   -61.34  30.0  3
 3RL  Var_07    HAD  CAB  OAN  CAS  -179.23  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
 3RL  plan-1  OAM  0.020
 3RL  plan-1  CAR  0.020
 3RL  plan-1  CAJ  0.020
 3RL  plan-1  CAL  0.020
 3RL  plan-1  CAS  0.020
 3RL  plan-1  OAN  0.020
 3RL  plan-1  CAK  0.020
 3RL  plan-1  CAQ  0.020
 3RL  plan-1  CAE  0.020
 3RL  plan-1  HAM  0.020
 3RL  plan-1  HAO  0.020
 3RL  plan-1  HAN  0.020
 3RL  plan-2  CAD  0.020
 3RL  plan-2  CAP  0.020
 3RL  plan-2  CAH  0.020
 3RL  plan-2  CAF  0.020
 3RL  plan-2  CAO  0.020
 3RL  plan-2  OAC  0.020
 3RL  plan-2  CAG  0.020
 3RL  plan-2  CAI  0.020
 3RL  plan-2  HAK  0.020
 3RL  plan-2  HAI  0.020
 3RL  plan-2  HAJ  0.020
 3RL  plan-2  HAL  0.020
 3RL  plan-3  CAQ  0.020
 3RL  plan-3  CAE  0.020
 3RL  plan-3  CAD  0.020
 3RL  plan-3  CAP  0.020
 3RL  plan-3  HAH  0.020
 3RL  plan-3  HAG  0.020

