# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 18:32:49 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cc(cc1Br)\C=C/2C(=O)Nc3ccc(I)cc/23
#
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
 GWD  GWD  (3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-iodo-1,3-dihydro-2H-indol-2-one  ligand  29  21  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWD
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
 GWD  CAH   C   CR16  0  -0.254   2.3967   1.9002   0.2894
 GWD  CAO   C   CR6   0  -0.209   3.2911   0.8500   0.2557
 GWD  BRAC  BR  BR    0   0.001   4.9446   1.0062   1.1350
 GWD  CAM   C   CR6   0   0.459   3.0079  -0.3388  -0.4283
 GWD  OAB   O   OH1   0  -0.580   3.9257  -1.2980  -0.4153
 GWD  CAP   C   CR6   0  -0.219   1.7748  -0.4133  -1.0868
 GWD  BRAD  BR  BR    0   0.001   1.3389  -1.9679  -2.0591
 GWD  CAI   C   CR16  0  -0.301   0.8674   0.6285  -1.0486
 GWD  CAQ   C   CR6   0   0.078   1.1558   1.7917  -0.3398
 GWD  CAF   C   C1    0  -0.334   0.2323   2.9186  -0.3014
 GWD  CAS   C   CR5   0  -0.003  -1.1051   2.9005  -0.1941
 GWD  CAU   C   CR56  0   0.050  -2.1006   1.8627   0.0611
 GWD  CAK   C   CR16  0  -0.344  -2.0258   0.5126   0.3677
 GWD  CAN   C   CR6   0  -0.225  -3.2065  -0.1800   0.6114
 GWD  IAE   I   I     0   0.055  -3.1075  -2.2330   1.0618
 GWD  CAG   C   CR16  0  -0.236  -4.4447   0.4471   0.5597
 GWD  CAJ   C   CR16  0  -0.291  -4.5268   1.8072   0.2802
 GWD  CAT   C   CR56  0   0.387  -3.3534   2.4954   0.0455
 GWD  NAL   N   NR15  0  -0.772  -3.1887   3.8454  -0.2012
 GWD  CAR   C   CR5   0   0.530  -1.8722   4.1823  -0.3219
 GWD  OAA   O   O     0  -0.440  -1.4328   5.2973  -0.5124
 GWD  HAH   H   HCR6  0   0.292   2.6509   2.8100   0.8176
 GWD  HOAB  H   HOH1  0   0.487   3.6593  -2.0772  -0.9211
 GWD  HAI   H   HCR6  0   0.314  -0.0590   0.5518  -1.6026
 GWD  HAF   H   H     0   0.289   0.6912   3.9006  -0.3761
 GWD  HAK   H   HCR6  0   0.281  -1.0727   0.0083   0.4318
 GWD  HAG   H   HCR6  0   0.285  -5.3553  -0.1060   0.7440
 GWD  HAJ   H   HCR6  0   0.283  -5.4880   2.3028   0.2569
 GWD  HNAL  H   HNR5  0   0.418  -3.9423   4.5141  -0.2469

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
 GWD  CAQ  CAH   aromatic  1.396  0.020  1.396
 GWD  CAH  CAO   aromatic  1.380  0.020  1.380
 GWD  CAH  HAH   single    0.930  0.020  1.080
 GWD  CAO  CAM   aromatic  1.401  0.020  1.401
 GWD  CAO  BRAC  single    1.879  0.020  1.879
 GWD  CAP  CAM   aromatic  1.400  0.020  1.400
 GWD  CAM  OAB   single    1.328  0.020  1.328
 GWD  OAB  HOAB  single    0.850  0.020  0.980
 GWD  CAI  CAP   aromatic  1.382  0.020  1.382
 GWD  CAP  BRAD  single    1.885  0.020  1.885
 GWD  CAQ  CAI   aromatic  1.392  0.020  1.392
 GWD  CAI  HAI   single    0.930  0.020  1.080
 GWD  CAF  CAQ   single    1.457  0.020  1.457
 GWD  CAS  CAF   double    1.342  0.020  1.342
 GWD  CAF  HAF   single    0.930  0.020  1.080
 GWD  CAR  CAS   single    1.499  0.020  1.499
 GWD  CAU  CAS   single    1.461  0.020  1.461
 GWD  CAT  CAU   aromatic  1.404  0.020  1.404
 GWD  CAU  CAK   aromatic  1.386  0.020  1.386
 GWD  CAN  CAK   aromatic  1.390  0.020  1.390
 GWD  CAK  HAK   single    0.930  0.020  1.080
 GWD  CAG  CAN   aromatic  1.389  0.020  1.389
 GWD  CAN  IAE   single    2.104  0.020  2.104
 GWD  CAJ  CAG   aromatic  1.391  0.020  1.391
 GWD  CAG  HAG   single    0.930  0.020  1.080
 GWD  CAJ  CAT   aromatic  1.380  0.020  1.380
 GWD  CAJ  HAJ   single    0.930  0.020  1.080
 GWD  NAL  CAT   single    1.382  0.020  1.382
 GWD  NAL  CAR   single    1.364  0.020  1.364
 GWD  NAL  HNAL  single    0.860  0.020  1.020
 GWD  OAA  CAR   double    1.214  0.020  1.214

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
 GWD  HAH   CAH  CAQ   119.62  3.000
 GWD  HAH   CAH  CAO   119.96  3.000
 GWD  CAQ   CAH  CAO   120.41  3.000
 GWD  CAM   CAO  BRAC  118.49  3.000
 GWD  BRAC  CAO  CAH   119.72  3.000
 GWD  CAM   CAO  CAH   121.79  3.000
 GWD  CAP   CAM  OAB   125.11  3.000
 GWD  OAB   CAM  CAO   117.95  3.000
 GWD  CAP   CAM  CAO   116.94  3.000
 GWD  HOAB  OAB  CAM   112.76  3.000
 GWD  CAI   CAP  BRAD  118.96  3.000
 GWD  BRAD  CAP  CAM   119.36  3.000
 GWD  CAI   CAP  CAM   121.68  3.000
 GWD  HAI   CAI  CAQ   119.81  3.000
 GWD  HAI   CAI  CAP   119.63  3.000
 GWD  CAQ   CAI  CAP   120.52  3.000
 GWD  CAF   CAQ  CAI   121.88  3.000
 GWD  CAF   CAQ  CAH   119.43  3.000
 GWD  CAI   CAQ  CAH   118.60  3.000
 GWD  HAF   CAF  CAS   116.01  3.000
 GWD  HAF   CAF  CAQ   115.43  3.000
 GWD  CAS   CAF  CAQ   128.55  3.000
 GWD  CAR   CAS  CAU   105.88  3.000
 GWD  CAU   CAS  CAF   134.66  3.000
 GWD  CAR   CAS  CAF   119.45  3.000
 GWD  CAT   CAU  CAK   119.31  3.000
 GWD  CAK   CAU  CAS   133.93  3.000
 GWD  CAT   CAU  CAS   106.62  3.000
 GWD  HAK   CAK  CAN   120.42  3.000
 GWD  HAK   CAK  CAU   121.02  3.000
 GWD  CAN   CAK  CAU   118.56  3.000
 GWD  CAG   CAN  IAE   119.37  3.000
 GWD  IAE   CAN  CAK   118.92  3.000
 GWD  CAG   CAN  CAK   121.71  3.000
 GWD  HAG   CAG  CAJ   119.00  3.000
 GWD  HAG   CAG  CAN   120.89  3.000
 GWD  CAJ   CAG  CAN   120.11  3.000
 GWD  HAJ   CAJ  CAT   121.56  3.000
 GWD  HAJ   CAJ  CAG   120.31  3.000
 GWD  CAT   CAJ  CAG   118.13  3.000
 GWD  NAL   CAT  CAJ   128.21  3.000
 GWD  NAL   CAT  CAU   109.63  3.000
 GWD  CAJ   CAT  CAU   122.14  3.000
 GWD  HNAL  NAL  CAR   123.60  3.000
 GWD  HNAL  NAL  CAT   124.51  3.000
 GWD  CAR   NAL  CAT   111.84  3.000
 GWD  OAA   CAR  NAL   126.17  3.000
 GWD  OAA   CAR  CAS   127.86  3.000
 GWD  NAL   CAR  CAS   105.96  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
 GWD  CONST_01  CAP   CAI  CAQ  CAH      0.00   0.0  0
 GWD  CONST_02  CAP   CAM  CAO  CAH      0.00   0.0  0
 GWD  CONST_03  CAI   CAQ  CAH  CAO      0.00   0.0  0
 GWD  CONST_04  CAI   CAP  CAM  CAO      0.00   0.0  0
 GWD  CONST_05  CAQ   CAH  CAO  CAM      0.00   0.0  0
 GWD  CONST_06  CAQ   CAI  CAP  CAM      0.00   0.0  0
 GWD  CONST_07  CAG   CAJ  CAT  CAU      0.00   0.0  0
 GWD  CONST_08  CAG   CAN  CAK  CAU      0.00   0.0  0
 GWD  CONST_09  CAJ   CAT  CAU  CAK      0.00   0.0  0
 GWD  CONST_10  CAJ   CAG  CAN  CAK      0.00   0.0  0
 GWD  CONST_11  CAT   CAU  CAK  CAN      0.00   0.0  0
 GWD  CONST_12  CAT   CAJ  CAG  CAN      0.00   0.0  0
 GWD  CONST_13  CAT   NAL  CAR  CAS      0.00   0.0  0
 GWD  CONST_14  OAB   CAM  CAO  CAH    180.00   0.0  0
 GWD  CONST_15  CAF   CAQ  CAH  CAO    180.00   0.0  0
 GWD  CONST_16  BRAD  CAP  CAM  CAO    180.00   0.0  0
 GWD  CONST_17  CAQ   CAH  CAO  BRAC   180.00   0.0  0
 GWD  CONST_18  CAP   CAM  CAO  BRAC   180.00   0.0  0
 GWD  CONST_19  CAI   CAP  CAM  OAB    180.00   0.0  0
 GWD  CONST_20  CAF   CAQ  CAI  CAP    180.00   0.0  0
 GWD  CONST_21  CAQ   CAI  CAP  BRAD   180.00   0.0  0
 GWD  CONST_22  IAE   CAN  CAK  CAU    180.00   0.0  0
 GWD  CONST_23  CAJ   CAG  CAN  IAE    180.00   0.0  0
 GWD  CONST_24  OAA   CAR  NAL  CAT    180.00   0.0  0
 GWD  CONST_25  HAI   CAI  CAQ  CAH    180.00   0.0  0
 GWD  CONST_26  HAH   CAH  CAO  CAM    180.00   0.0  0
 GWD  CONST_27  HAK   CAK  CAU  CAS      0.00   0.0  0
 GWD  CONST_28  HAJ   CAJ  CAT  CAU    180.00   0.0  0
 GWD  CONST_29  HAG   CAG  CAN  CAK    180.00   0.0  0
 GWD  CONST_30  HNAL  NAL  CAR  CAS    180.00   0.0  0
 GWD  Var_01    CAS   CAF  CAQ  CAH   -143.14  30.0  2
 GWD  Var_02    CAR   CAS  CAF  CAQ   -173.48  30.0  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
 GWD  plan-1  CAH   0.020
 GWD  plan-1  CAO   0.020
 GWD  plan-1  BRAC  0.020
 GWD  plan-1  CAM   0.020
 GWD  plan-1  OAB   0.020
 GWD  plan-1  CAP   0.020
 GWD  plan-1  BRAD  0.020
 GWD  plan-1  CAI   0.020
 GWD  plan-1  CAQ   0.020
 GWD  plan-1  CAF   0.020
 GWD  plan-1  HAH   0.020
 GWD  plan-1  HAI   0.020
 GWD  plan-2  CAF   0.020
 GWD  plan-2  CAS   0.020
 GWD  plan-2  CAU   0.020
 GWD  plan-2  CAK   0.020
 GWD  plan-2  CAN   0.020
 GWD  plan-2  IAE   0.020
 GWD  plan-2  CAG   0.020
 GWD  plan-2  CAJ   0.020
 GWD  plan-2  CAT   0.020
 GWD  plan-2  NAL   0.020
 GWD  plan-2  CAR   0.020
 GWD  plan-2  OAA   0.020
 GWD  plan-2  HAK   0.020
 GWD  plan-2  HAG   0.020
 GWD  plan-2  HAJ   0.020
 GWD  plan-2  HNAL  0.020

