# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:20:28 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc(/C=C/c2cc(C)c(O)c(C)c2)cc(c1)C(O)=O
#
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
 1WZ  1WZ  '3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzoic acid'  ligand  43  23  .  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_1WZ
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
 1WZ  CAA  C  CH3    0  -0.712  -5.7144   2.2524   0.5370
 1WZ  CAP  C  CR6    0   0.025  -4.8011   1.0905   0.2774
 1WZ  CAJ  C  CR16   0  -0.378  -3.4232   1.2507   0.2462
 1WZ  CAT  C  CR6    0   0.263  -5.3226  -0.1862   0.0564
 1WZ  OAG  O  OH1    0  -0.619  -6.6668  -0.3096   0.0922
 1WZ  CAQ  C  CR6    0   0.034  -4.4810  -1.2783  -0.1925
 1WZ  CAB  C  CH3    0  -0.774  -5.0590  -2.6413  -0.4466
 1WZ  CAK  C  CR16   0  -0.410  -3.1108  -1.0714  -0.2103
 1WZ  CAR  C  CR6    0   0.183  -2.5487   0.1879   0.0107
 1WZ  CAH  C  C1     0  -0.310  -1.1101   0.4418  -0.0018
 1WZ  CAI  C  C1     0  -0.324  -0.1388  -0.4776  -0.0866
 1WZ  CAS  C  CR6    0   0.230   1.3011  -0.2152  -0.1173
 1WZ  CAM  C  CR16   0  -0.452   2.1607  -1.3064  -0.0023
 1WZ  CAL  C  CR16   0  -0.450   1.8384   1.0659  -0.2653
 1WZ  CAU  C  CR6    0  -0.055   3.2143   1.2449  -0.2887
 1WZ  CAO  C  C      0   0.402   3.8054   2.6436  -0.4439
 1WZ  OAF  O  OC    -1  -0.594   2.9962   3.5837  -0.5681
 1WZ  OAE  O  O      0  -0.594   5.0485   2.7354  -0.4338
 1WZ  CAN  C  CR16   0  -0.430   4.0621   0.1483  -0.1728
 1WZ  CAV  C  CR6    0   0.434   3.5568  -1.1545  -0.0389
 1WZ  NAW  N  NT     0  -0.509   4.3917  -2.2447   0.0413
 1WZ  CAD  C  CH3    0  -0.535   5.8135  -2.0368   0.1729
 1WZ  CAC  C  CH3    0  -0.537   3.8494  -3.5206   0.4444
 1WZ  H1   H  HCH3   0   0.242  -6.4135   2.4098  -0.2863
 1WZ  H2   H  HCH3   0   0.242  -6.3126   2.1042   1.4380
 1WZ  H3   H  HCH3   0   0.243  -5.1429   3.1702   0.6666
 1WZ  H4   H  HCR6   0   0.243  -3.0148   2.2408   0.4195
 1WZ  H5   H  HOH1   0   0.482  -6.9407  -1.2113  -0.1082
 1WZ  H6   H  HCH3   0   0.253  -5.6862  -2.6598  -1.3418
 1WZ  H7   H  HCH3   0   0.266  -4.2682  -3.3740  -0.5964
 1WZ  H8   H  HCH3   0   0.253  -5.6692  -2.9944   0.3885
 1WZ  H9   H  HCR6   0   0.246  -2.4717  -1.9241  -0.4087
 1WZ  H10  H  H      0   0.243  -0.8365   1.4900   0.0753
 1WZ  H11  H  H      0   0.240  -0.4102  -1.5286  -0.1290
 1WZ  H12  H  HCR6   0   0.257   1.7216  -2.2882   0.1183
 1WZ  H13  H  HCR6   0   0.229   1.1927   1.9269  -0.3713
 1WZ  H15  H  HCR6   0   0.253   5.1273   0.3257  -0.1911
 1WZ  H16  H  HCH3   0   0.221   6.0935  -1.5222   1.0999
 1WZ  H17  H  HCH3   0   0.252   6.3209  -2.9983   0.1585
 1WZ  H18  H  HCH3   0   0.237   6.2088  -1.4551  -0.6617
 1WZ  H19  H  HCH3   0   0.235   3.1084  -3.8877  -0.2688
 1WZ  H20  H  HCH3   0   0.253   4.6490  -4.2556   0.4791
 1WZ  H21  H  HCH3   0   0.223   3.3764  -3.4919   1.4328

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
 1WZ  OAG  CAT  single    1.350  0.020  1.350
 1WZ  CAB  CAQ  single    1.502  0.020  1.502
 1WZ  CAT  CAQ  aromatic  1.401  0.020  1.401
 1WZ  CAT  CAP  aromatic  1.397  0.020  1.397
 1WZ  CAA  CAP  single    1.500  0.020  1.500
 1WZ  CAQ  CAK  aromatic  1.386  0.020  1.386
 1WZ  CAP  CAJ  aromatic  1.388  0.020  1.388
 1WZ  CAK  CAR  aromatic  1.397  0.020  1.397
 1WZ  CAJ  CAR  aromatic  1.396  0.020  1.396
 1WZ  CAR  CAH  single    1.461  0.020  1.461
 1WZ  CAH  CAI  double    1.340  0.020  1.340
 1WZ  CAI  CAS  single    1.464  0.020  1.464
 1WZ  CAS  CAL  aromatic  1.397  0.020  1.397
 1WZ  CAS  CAM  aromatic  1.394  0.020  1.394
 1WZ  CAL  CAU  aromatic  1.388  0.020  1.388
 1WZ  CAM  CAV  aromatic  1.405  0.020  1.405
 1WZ  OAE  CAO  deloc     1.247  0.020  1.247
 1WZ  CAU  CAO  single    1.526  0.020  1.526
 1WZ  CAU  CAN  aromatic  1.391  0.020  1.391
 1WZ  CAV  CAN  aromatic  1.404  0.020  1.404
 1WZ  CAV  NAW  single    1.376  0.020  1.376
 1WZ  CAD  NAW  single    1.443  0.020  1.443
 1WZ  CAO  OAF  deloc     1.247  0.020  1.247
 1WZ  NAW  CAC  single    1.444  0.020  1.444
 1WZ  CAA  H1   single    0.970  0.020  1.090
 1WZ  CAA  H2   single    0.970  0.020  1.090
 1WZ  CAA  H3   single    0.970  0.020  1.090
 1WZ  CAJ  H4   single    0.930  0.020  1.080
 1WZ  OAG  H5   single    0.850  0.020  0.980
 1WZ  CAB  H6   single    0.970  0.020  1.090
 1WZ  CAB  H7   single    0.970  0.020  1.090
 1WZ  CAB  H8   single    0.970  0.020  1.090
 1WZ  CAK  H9   single    0.930  0.020  1.080
 1WZ  CAH  H10  single    0.930  0.020  1.080
 1WZ  CAI  H11  single    0.930  0.020  1.080
 1WZ  CAM  H12  single    0.930  0.020  1.080
 1WZ  CAL  H13  single    0.930  0.020  1.080
 1WZ  CAN  H15  single    0.930  0.020  1.080
 1WZ  CAD  H16  single    0.970  0.020  1.090
 1WZ  CAD  H17  single    0.970  0.020  1.090
 1WZ  CAD  H18  single    0.970  0.020  1.090
 1WZ  CAC  H19  single    0.970  0.020  1.090
 1WZ  CAC  H20  single    0.970  0.020  1.090
 1WZ  CAC  H21  single    0.970  0.020  1.090

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
 1WZ  H3   CAA  H2   107.68  3.000
 1WZ  H3   CAA  H1   107.72  3.000
 1WZ  H2   CAA  H1   106.93  3.000
 1WZ  H3   CAA  CAP  110.72  3.000
 1WZ  H2   CAA  CAP  111.79  3.000
 1WZ  H1   CAA  CAP  111.78  3.000
 1WZ  CAT  CAP  CAJ  118.21  3.000
 1WZ  CAJ  CAP  CAA  121.26  3.000
 1WZ  CAT  CAP  CAA  120.53  3.000
 1WZ  H4   CAJ  CAR  119.06  3.000
 1WZ  H4   CAJ  CAP  118.40  3.000
 1WZ  CAR  CAJ  CAP  122.54  3.000
 1WZ  CAQ  CAT  OAG  122.10  3.000
 1WZ  CAQ  CAT  CAP  121.09  3.000
 1WZ  OAG  CAT  CAP  116.81  3.000
 1WZ  H5   OAG  CAT  111.28  3.000
 1WZ  CAK  CAQ  CAB  120.92  3.000
 1WZ  CAK  CAQ  CAT  118.67  3.000
 1WZ  CAB  CAQ  CAT  120.41  3.000
 1WZ  H8   CAB  H7   107.06  3.000
 1WZ  H8   CAB  H6   107.46  3.000
 1WZ  H7   CAB  H6   107.02  3.000
 1WZ  H8   CAB  CAQ  112.25  3.000
 1WZ  H7   CAB  CAQ  110.76  3.000
 1WZ  H6   CAB  CAQ  112.00  3.000
 1WZ  H9   CAK  CAR  120.06  3.000
 1WZ  H9   CAK  CAQ  117.90  3.000
 1WZ  CAR  CAK  CAQ  122.04  3.000
 1WZ  CAH  CAR  CAK  123.48  3.000
 1WZ  CAH  CAR  CAJ  119.07  3.000
 1WZ  CAK  CAR  CAJ  117.45  3.000
 1WZ  H10  CAH  CAI  118.95  3.000
 1WZ  H10  CAH  CAR  114.54  3.000
 1WZ  CAI  CAH  CAR  126.51  3.000
 1WZ  H11  CAI  CAS  114.73  3.000
 1WZ  H11  CAI  CAH  119.02  3.000
 1WZ  CAS  CAI  CAH  126.24  3.000
 1WZ  CAL  CAS  CAM  119.30  3.000
 1WZ  CAM  CAS  CAI  117.68  3.000
 1WZ  CAL  CAS  CAI  123.02  3.000
 1WZ  H12  CAM  CAV  120.28  3.000
 1WZ  H12  CAM  CAS  117.98  3.000
 1WZ  CAV  CAM  CAS  121.74  3.000
 1WZ  H13  CAL  CAU  119.18  3.000
 1WZ  H13  CAL  CAS  120.72  3.000
 1WZ  CAU  CAL  CAS  120.09  3.000
 1WZ  CAN  CAU  CAO  119.66  3.000
 1WZ  CAN  CAU  CAL  120.08  3.000
 1WZ  CAO  CAU  CAL  120.26  3.000
 1WZ  OAE  CAO  OAF  126.34  3.000
 1WZ  OAF  CAO  CAU  116.73  3.000
 1WZ  OAE  CAO  CAU  116.93  3.000
 1WZ  H15  CAN  CAV  120.60  3.000
 1WZ  H15  CAN  CAU  118.04  3.000
 1WZ  CAV  CAN  CAU  121.35  3.000
 1WZ  NAW  CAV  CAN  121.51  3.000
 1WZ  NAW  CAV  CAM  121.06  3.000
 1WZ  CAN  CAV  CAM  117.42  3.000
 1WZ  CAC  NAW  CAD  118.16  3.000
 1WZ  CAC  NAW  CAV  119.26  3.000
 1WZ  CAD  NAW  CAV  119.29  3.000
 1WZ  H18  CAD  H17  106.99  3.000
 1WZ  H18  CAD  H16  107.68  3.000
 1WZ  H17  CAD  H16  107.88  3.000
 1WZ  H18  CAD  NAW  111.34  3.000
 1WZ  H17  CAD  NAW  109.34  3.000
 1WZ  H16  CAD  NAW  113.34  3.000
 1WZ  H21  CAC  H20  107.84  3.000
 1WZ  H21  CAC  H19  107.75  3.000
 1WZ  H20  CAC  H19  107.02  3.000
 1WZ  H21  CAC  NAW  113.00  3.000
 1WZ  H20  CAC  NAW  109.28  3.000
 1WZ  H19  CAC  NAW  111.69  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
 1WZ  CONST_01  CAK  CAQ  CAT  CAP    0.00   0.0  0
 1WZ  CONST_02  CAK  CAR  CAJ  CAP    0.00   0.0  0
 1WZ  CONST_03  CAQ  CAT  CAP  CAJ    0.00   0.0  0
 1WZ  CONST_04  CAQ  CAK  CAR  CAJ    0.00   0.0  0
 1WZ  CONST_05  CAR  CAK  CAQ  CAT    0.00   0.0  0
 1WZ  CONST_06  CAR  CAJ  CAP  CAT    0.00   0.0  0
 1WZ  CONST_07  CAN  CAU  CAL  CAS    0.00   0.0  0
 1WZ  CONST_08  CAN  CAV  CAM  CAS    0.00   0.0  0
 1WZ  CONST_09  CAU  CAL  CAS  CAM    0.00   0.0  0
 1WZ  CONST_10  CAU  CAN  CAV  CAM    0.00   0.0  0
 1WZ  CONST_11  CAV  CAM  CAS  CAL    0.00   0.0  0
 1WZ  CONST_12  CAV  CAN  CAU  CAL    0.00   0.0  0
 1WZ  CONST_13  CAQ  CAT  CAP  CAA  180.00   0.0  0
 1WZ  CONST_14  CAR  CAJ  CAP  CAA  180.00   0.0  0
 1WZ  CONST_15  CAB  CAQ  CAT  CAP  180.00   0.0  0
 1WZ  CONST_16  CAH  CAR  CAJ  CAP  180.00   0.0  0
 1WZ  CONST_17  OAG  CAT  CAP  CAJ  180.00   0.0  0
 1WZ  CONST_18  CAK  CAQ  CAT  OAG  180.00   0.0  0
 1WZ  CONST_19  CAH  CAR  CAK  CAQ  180.00   0.0  0
 1WZ  CONST_20  CAR  CAK  CAQ  CAB  180.00   0.0  0
 1WZ  CONST_21  CAU  CAL  CAS  CAI  180.00   0.0  0
 1WZ  CONST_22  CAV  CAM  CAS  CAI  180.00   0.0  0
 1WZ  CONST_23  CAO  CAU  CAL  CAS  180.00   0.0  0
 1WZ  CONST_24  NAW  CAV  CAM  CAS  180.00   0.0  0
 1WZ  CONST_25  NAW  CAV  CAN  CAU  180.00   0.0  0
 1WZ  CONST_26  CAV  CAN  CAU  CAO  180.00   0.0  0
 1WZ  CONST_27  H9   CAK  CAR  CAJ  180.00   0.0  0
 1WZ  CONST_28  H4   CAJ  CAP  CAT  180.00   0.0  0
 1WZ  CONST_29  H13  CAL  CAS  CAM  180.00   0.0  0
 1WZ  CONST_30  H15  CAN  CAV  CAM  180.00   0.0  0
 1WZ  CONST_31  H12  CAM  CAS  CAL  180.00   0.0  0
 1WZ  CONST_32  CAD  NAW  CAV  CAM  180.00   0.0  0
 1WZ  CONST_33  CAC  NAW  CAV  CAM    0.00   0.0  0
 1WZ  CONST_34  CAD  NAW  CAV  CAN    0.00   0.0  0
 1WZ  CONST_35  CAC  NAW  CAV  CAN  180.00   0.0  0
 1WZ  Var_01    CAS  CAI  CAH  CAR  179.09   0.0  2
 1WZ  Var_02    CAI  CAH  CAR  CAJ  173.30  30.0  2
 1WZ  Var_03    CAL  CAS  CAI  CAH  -10.08  30.0  2
 1WZ  Var_04    OAE  CAO  CAU  CAL  178.79  30.0  2
 1WZ  Var_05    H1   CAA  CAP  CAJ  121.09  30.0  2
 1WZ  Var_06    H6   CAB  CAQ  CAT   61.99  30.0  2
 1WZ  Var_07    H16  CAD  NAW  CAV   63.16  30.0  3
 1WZ  Var_08    H19  CAC  NAW  CAV   63.31  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
 1WZ  plan-1  CAA  0.020
 1WZ  plan-1  CAP  0.020
 1WZ  plan-1  CAJ  0.020
 1WZ  plan-1  CAT  0.020
 1WZ  plan-1  OAG  0.020
 1WZ  plan-1  CAQ  0.020
 1WZ  plan-1  CAB  0.020
 1WZ  plan-1  CAK  0.020
 1WZ  plan-1  CAR  0.020
 1WZ  plan-1  CAH  0.020
 1WZ  plan-1  H4   0.020
 1WZ  plan-1  H9   0.020
 1WZ  plan-2  CAI  0.020
 1WZ  plan-2  CAS  0.020
 1WZ  plan-2  CAM  0.020
 1WZ  plan-2  CAL  0.020
 1WZ  plan-2  CAU  0.020
 1WZ  plan-2  CAO  0.020
 1WZ  plan-2  CAN  0.020
 1WZ  plan-2  CAV  0.020
 1WZ  plan-2  NAW  0.020
 1WZ  plan-2  H12  0.020
 1WZ  plan-2  H13  0.020
 1WZ  plan-2  H15  0.020
 1WZ  plan-3  CAV  0.020
 1WZ  plan-3  NAW  0.020
 1WZ  plan-3  CAD  0.020
 1WZ  plan-3  CAC  0.020
 1WZ  plan-4  CAU  0.020
 1WZ  plan-4  CAO  0.020
 1WZ  plan-4  OAF  0.020
 1WZ  plan-4  OAE  0.020
 1WZ  plan-5  CAR  0.020
 1WZ  plan-5  CAH  0.020
 1WZ  plan-5  CAI  0.020
 1WZ  plan-5  CAS  0.020
 1WZ  plan-5  H10  0.020
 1WZ  plan-5  H11  0.020

