# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 16:22:33 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=C(Cl)Cl)c2ccc(O)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
 0D1  0D1  4,4'-(2,2-dichloroethene-1,1-diyl)diphenol  ligand  28  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0D1
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
 0D1  CAI  C   CR16  0  -0.265  -1.3977  -1.1126   1.0167
 0D1  CAE  C   CR16  0  -0.324  -2.5373  -1.8942   1.0543
 0D1  CAO  C   CR6   0   0.350  -3.5319  -1.7200   0.0925
 0D1  OAA  O   OH1   0  -0.627  -4.6198  -2.5072   0.1681
 0D1  CAF  C   CR16  0  -0.373  -3.3623  -0.7589  -0.9013
 0D1  CAJ  C   CR16  0  -0.267  -2.2215   0.0273  -0.9178
 0D1  CAQ  C   CR6   0   0.018  -1.2258  -0.1279   0.0431
 0D1  CAN  C   C     0   0.191   0.0166   0.6747   0.0279
 0D1  CAM  C   C     0  -0.190  -0.0049   2.0113   0.0168
 0D1  CLD  CL  CL    0  -0.047  -1.4452   2.9458   0.1583
 0D1  CLC  CL  CL    0  -0.047   1.4058   2.9878  -0.1393
 0D1  CAR  C   CR6   0   0.016   1.2848  -0.0867   0.0317
 0D1  CAK  C   CR16  0  -0.265   1.4970  -1.0793  -0.9228
 0D1  CAG  C   CR16  0  -0.371   2.6626  -1.8261  -0.9346
 0D1  CAP  C   CR6   0   0.351   3.6391  -1.6074   0.0351
 0D1  OAB  O   OH1   0  -0.627   4.7866  -2.3077   0.0810
 0D1  CAH  C   CR16  0  -0.327   3.4300  -0.6336   1.0102
 0D1  CAL  C   CR16  0  -0.266   2.2669   0.1157   1.0008
 0D1  H1   H   HCR6  0   0.255  -0.6308  -1.2671   1.7655
 0D1  H2   H   HCR6  0   0.267  -2.6601  -2.6443   1.8252
 0D1  H3   H   HOH1  0   0.476  -5.2457  -2.2913  -0.5325
 0D1  H4   H   HCR6  0   0.275  -4.1168  -0.6232  -1.6678
 0D1  H5   H   HCR6  0   0.262  -2.1045   0.7613  -1.7043
 0D1  H6   H   HCR6  0   0.258   0.7433  -1.2703  -1.6764
 0D1  H7   H   HCR6  0   0.274   2.8083  -2.5835  -1.6960
 0D1  H8   H   HOH1  0   0.476   4.8225  -2.9449  -0.6414
 0D1  H9   H   HCR6  0   0.267   4.1775  -0.4697   1.7763
 0D1  H10  H   HCR6  0   0.259   2.1182   0.8592   1.7730

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
 0D1  CLC  CAM  single    1.723  0.020  1.723
 0D1  CAK  CAG  aromatic  1.384  0.020  1.384
 0D1  CAK  CAR  aromatic  1.393  0.020  1.393
 0D1  CAG  CAP  aromatic  1.393  0.020  1.393
 0D1  CLD  CAM  single    1.723  0.020  1.723
 0D1  CAM  CAN  double    1.337  0.020  1.337
 0D1  CAN  CAR  single    1.479  0.020  1.479
 0D1  CAN  CAQ  single    1.479  0.020  1.479
 0D1  OAB  CAP  single    1.345  0.020  1.345
 0D1  CAR  CAL  aromatic  1.395  0.020  1.395
 0D1  CAP  CAH  aromatic  1.394  0.020  1.394
 0D1  CAQ  CAJ  aromatic  1.392  0.020  1.392
 0D1  CAQ  CAI  aromatic  1.395  0.020  1.395
 0D1  CAJ  CAF  aromatic  1.386  0.020  1.386
 0D1  CAH  CAL  aromatic  1.384  0.020  1.384
 0D1  CAI  CAE  aromatic  1.382  0.020  1.382
 0D1  CAF  CAO  aromatic  1.393  0.020  1.393
 0D1  CAE  CAO  aromatic  1.395  0.020  1.395
 0D1  CAO  OAA  single    1.345  0.020  1.345
 0D1  CAI  H1   single    0.930  0.020  1.080
 0D1  CAE  H2   single    0.930  0.020  1.080
 0D1  OAA  H3   single    0.850  0.020  0.980
 0D1  CAF  H4   single    0.930  0.020  1.080
 0D1  CAJ  H5   single    0.930  0.020  1.080
 0D1  CAK  H6   single    0.930  0.020  1.080
 0D1  CAG  H7   single    0.930  0.020  1.080
 0D1  OAB  H8   single    0.850  0.020  0.980
 0D1  CAH  H9   single    0.930  0.020  1.080
 0D1  CAL  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
 0D1  H1   CAI  CAQ  119.73  3.000
 0D1  H1   CAI  CAE  118.97  3.000
 0D1  CAQ  CAI  CAE  121.30  3.000
 0D1  H2   CAE  CAO  119.79  3.000
 0D1  H2   CAE  CAI  120.31  3.000
 0D1  CAO  CAE  CAI  119.91  3.000
 0D1  CAF  CAO  OAA  122.85  3.000
 0D1  OAA  CAO  CAE  117.71  3.000
 0D1  CAF  CAO  CAE  119.43  3.000
 0D1  H3   OAA  CAO  110.69  3.000
 0D1  H4   CAF  CAJ  119.58  3.000
 0D1  H4   CAF  CAO  120.40  3.000
 0D1  CAJ  CAF  CAO  120.02  3.000
 0D1  H5   CAJ  CAQ  119.99  3.000
 0D1  H5   CAJ  CAF  118.85  3.000
 0D1  CAQ  CAJ  CAF  121.15  3.000
 0D1  CAN  CAQ  CAJ  122.21  3.000
 0D1  CAJ  CAQ  CAI  118.17  3.000
 0D1  CAN  CAQ  CAI  119.58  3.000
 0D1  CAR  CAN  CAM  121.90  3.000
 0D1  CAR  CAN  CAQ  116.15  3.000
 0D1  CAM  CAN  CAQ  121.95  3.000
 0D1  CLC  CAM  CLD  112.62  3.000
 0D1  CLD  CAM  CAN  123.71  3.000
 0D1  CLC  CAM  CAN  123.67  3.000
 0D1  CAL  CAR  CAK  118.18  3.000
 0D1  CAL  CAR  CAN  122.07  3.000
 0D1  CAK  CAR  CAN  119.70  3.000
 0D1  H6   CAK  CAG  119.01  3.000
 0D1  H6   CAK  CAR  119.77  3.000
 0D1  CAG  CAK  CAR  121.22  3.000
 0D1  H7   CAG  CAP  120.29  3.000
 0D1  H7   CAG  CAK  119.75  3.000
 0D1  CAP  CAG  CAK  119.96  3.000
 0D1  CAH  CAP  OAB  117.90  3.000
 0D1  CAH  CAP  CAG  119.43  3.000
 0D1  OAB  CAP  CAG  122.68  3.000
 0D1  H8   OAB  CAP  110.51  3.000
 0D1  H9   CAH  CAL  120.21  3.000
 0D1  H9   CAH  CAP  119.81  3.000
 0D1  CAL  CAH  CAP  119.98  3.000
 0D1  H10  CAL  CAH  118.87  3.000
 0D1  H10  CAL  CAR  119.92  3.000
 0D1  CAH  CAL  CAR  121.21  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
 0D1  CONST_01  CAF  CAJ  CAQ  CAI     0.00   0.0  0
 0D1  CONST_02  CAF  CAO  CAE  CAI     0.00   0.0  0
 0D1  CONST_03  CAJ  CAQ  CAI  CAE     0.00   0.0  0
 0D1  CONST_04  CAJ  CAF  CAO  CAE     0.00   0.0  0
 0D1  CONST_05  CAQ  CAJ  CAF  CAO     0.00   0.0  0
 0D1  CONST_06  CAQ  CAI  CAE  CAO     0.00   0.0  0
 0D1  CONST_07  CAP  CAG  CAK  CAR     0.00   0.0  0
 0D1  CONST_08  CAP  CAH  CAL  CAR     0.00   0.0  0
 0D1  CONST_09  CAH  CAP  CAG  CAK     0.00   0.0  0
 0D1  CONST_10  CAH  CAL  CAR  CAK     0.00   0.0  0
 0D1  CONST_11  CAL  CAR  CAK  CAG     0.00   0.0  0
 0D1  CONST_12  CAL  CAH  CAP  CAG     0.00   0.0  0
 0D1  CONST_13  OAA  CAO  CAE  CAI   180.00   0.0  0
 0D1  CONST_14  CAN  CAQ  CAI  CAE   180.00   0.0  0
 0D1  CONST_15  CAJ  CAF  CAO  OAA   180.00   0.0  0
 0D1  CONST_16  CAN  CAQ  CAJ  CAF   180.00   0.0  0
 0D1  CONST_17  CAG  CAK  CAR  CAN   180.00   0.0  0
 0D1  CONST_18  CAH  CAL  CAR  CAN   180.00   0.0  0
 0D1  CONST_19  OAB  CAP  CAG  CAK   180.00   0.0  0
 0D1  CONST_20  CAL  CAH  CAP  OAB   180.00   0.0  0
 0D1  CONST_21  H5   CAJ  CAQ  CAI   180.00   0.0  0
 0D1  CONST_22  H4   CAF  CAO  CAE   180.00   0.0  0
 0D1  CONST_23  H1   CAI  CAE  CAO   180.00   0.0  0
 0D1  CONST_24  H2   CAE  CAO  CAF   180.00   0.0  0
 0D1  CONST_25  H7   CAG  CAK  CAR   180.00   0.0  0
 0D1  CONST_26  H9   CAH  CAL  CAR   180.00   0.0  0
 0D1  CONST_27  H10  CAL  CAR  CAK   180.00   0.0  0
 0D1  CONST_28  H6   CAK  CAG  CAP   180.00   0.0  0
 0D1  Var_01    CAR  CAN  CAQ  CAI    52.34  30.0  2
 0D1  Var_02    CAK  CAR  CAN  CAQ    52.93  30.0  2
 0D1  Var_03    CLC  CAM  CAN  CAQ  -174.46   0.0  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
 0D1  plan-1  CAI  0.020
 0D1  plan-1  CAE  0.020
 0D1  plan-1  CAO  0.020
 0D1  plan-1  OAA  0.020
 0D1  plan-1  CAF  0.020
 0D1  plan-1  CAJ  0.020
 0D1  plan-1  CAQ  0.020
 0D1  plan-1  CAN  0.020
 0D1  plan-1  H1   0.020
 0D1  plan-1  H2   0.020
 0D1  plan-1  H4   0.020
 0D1  plan-1  H5   0.020
 0D1  plan-2  CAN  0.020
 0D1  plan-2  CAR  0.020
 0D1  plan-2  CAK  0.020
 0D1  plan-2  CAG  0.020
 0D1  plan-2  CAP  0.020
 0D1  plan-2  OAB  0.020
 0D1  plan-2  CAH  0.020
 0D1  plan-2  CAL  0.020
 0D1  plan-2  H6   0.020
 0D1  plan-2  H7   0.020
 0D1  plan-2  H9   0.020
 0D1  plan-2  H10  0.020
 0D1  plan-3  CAQ  0.020
 0D1  plan-3  CAN  0.020
 0D1  plan-3  CAM  0.020
 0D1  plan-3  CLD  0.020
 0D1  plan-3  CLC  0.020
 0D1  plan-3  CAR  0.020

